Residue and parameter files for scripts previously mentioned. NAME CYY IO_STRING CYY X TYPE POLYMER BACKBONE_AA CYS ATOM N Nbb NH1 -0.47 -0.350 ATOM CA CAbb CT1 0.07 0.100 ATOM C CObb C 0.51 0.550 ATOM O OCbb O -0.51 -0.550 ATOM CB CH2 CT2 -0.11 0.000 ATOM SG S S -0.23 0.000 ATOM CD CH2 CT2 -0.11 0.000 ATOM CE CNH2 CC 0.38 0.550 ATOM OZ ONH2 O -0.38 -0.550 ATOM V1 VIRT VIRT 0.00 0.000 ATOM H HNbb H 0.31 0.250 ATOM HA Hapo HB 0.09 0.000 ATOM 1HB Hapo HA 0.09 0.000 ATOM 2HB Hapo HA 0.09 0.000 ATOM 1HD Hapo HA 0.09 0.000 ATOM 2HD Hapo HA 0.09 0.000 LOWER_CONNECT N UPPER_CONNECT C BOND N CA BOND N H BOND CA C BOND CA CB BOND CA HA BOND_TYPE C O 2 BOND CB SG BOND CB 1HB BOND CB 2HB BOND SG CD BOND CD 1HD BOND CD 2HD BOND CD CE BOND_TYPE CE OZ 2 BOND CE V1 CHI 1 N CA CB SG CHI 2 CA CB SG CD CHI 3 CB SG CD CE CHI 4 SG CD CE V1 CONNECT CE PROPERTIES PROTEIN ALPHA_AA L_AA SC_ORBITALS METALBINDING METAL_BINDING_ATOMS O SG OZ NBR_ATOM CB NBR_RADIUS 3.4473 FIRST_SIDECHAIN_ATOM CB RAMA_PREPRO_FILENAME all.ramaProb prepro.ramaProb ACT_COORD_ATOMS CE END ICOOR_INTERNAL N 0.000000 0.000000 0.000000 N CA C ICOOR_INTERNAL CA 0.000000 180.000000 1.458001 N CA C ICOOR_INTERNAL C 0.000000 68.800003 1.523258 CA N C ICOOR_INTERNAL UPPER 150.000000 63.800018 1.328685 C CA N ICOOR_INTERNAL O 180.000000 59.200008 1.231015 C CA UPPER ICOOR_INTERNAL CB -121.600000 69.400000 1.528861 CA N C ICOOR_INTERNAL SG 0.000000 65.900000 1.808803 CB CA N ICOOR_INTERNAL CD -0.000033 79.107086 1.790388 SG CB CA ICOOR_INTERNAL CE -0.000061 67.570305 1.516880 CD SG CB ICOOR_INTERNAL OZ -0.000051 59.049110 1.234164 CE CD SG ICOOR_INTERNAL CONN3 -180.000000 63.586773 1.328109 CE OZ CD ICOOR_INTERNAL V1 -180.000000 63.586773 1.328109 CE OZ CD ICOOR_INTERNAL 1HD 120.782417 70.500000 1.089467 CD SG CE ICOOR_INTERNAL 2HD 118.488159 70.500000 1.089808 CD SG 1HD ICOOR_INTERNAL 1HB 121.200000 70.500000 1.090249 CB CA SG ICOOR_INTERNAL 2HB 117.600000 70.500000 1.089821 CB CA 1HB ICOOR_INTERNAL HA -119.000000 71.500000 1.090059 CA N CB ICOOR_INTERNAL LOWER -150.000000 58.299995 1.328685 N CA C ICOOR_INTERNAL H 180.000000 60.849998 1.010000 N CA LOWER NAME CVV IO_STRING CVV Z TYPE LIGAND AA UNK ATOM C16 CH2 X 0.11 ATOM N2 Ntrp X -0.68 ATOM C4 CH1 X 0.16 ATOM C3 CH2 X 0.02 ATOM C2 aroC X -0.30 ATOM C1 aroC X -0.04 ATOM C14 aroC X -0.26 ATOM C13 aroC X 0.59 ATOM O2 OOC X -0.68 ATOM C12 aroC X -0.18 ATOM O1 Oaro X -0.32 ATOM C9 CH1 X 0.13 ATOM C8 CH1 X 0.11 ATOM N1 Nlys X -0.83 ATOM H2 Hpol X 0.46 ATOM C7 aroC X -0.21 ATOM C6 aroC X -0.08 ATOM C5 CH1 X -0.04 ATOM C10 CH1 X -0.04 ATOM C11 aroC X -0.09 ATOM C15 CH2 X -0.09 ATOM H15 Hapo X 0.09 ATOM H16 Hapo X 0.09 ATOM H9 Hapo X 0.06 ATOM H10 Haro X 0.15 ATOM H11 Haro X 0.15 ATOM H12 Hapo X 0.17 ATOM H13 Hapo X 0.09 ATOM H14 Haro X 0.15 ATOM H1 Haro X 0.12 ATOM H6 Hapo X 0.06 ATOM H7 Hapo X 0.06 ATOM H8 Hapo X 0.09 ATOM C17 CH2 X 0.14 ATOM C18 CH1 X -0.20 ATOM C19 CH2 X -0.10 ATOM C20 CH2 X -0.10 ATOM H24 Hapo X 0.09 ATOM H25 Hapo X 0.09 ATOM H22 Hapo X 0.09 ATOM H23 Hapo X 0.09 ATOM H21 Hapo X 0.10 ATOM H19 Hapo X 0.11 ATOM H20 Hapo X 0.11 ATOM H5 Hpol X 0.42 ATOM H17 Hapo X 0.12 ATOM H18 Hapo X 0.12 #LOWER_CONNECT N1 BOND_TYPE C1 C2 4 BOND_TYPE C1 C14 4 BOND_TYPE N1 C8 1 BOND_TYPE C2 C3 1 BOND_TYPE C2 C11 4 BOND_TYPE N2 C4 1 BOND_TYPE N2 C16 1 BOND_TYPE N2 C17 1 BOND_TYPE C3 C4 1 BOND_TYPE O1 C9 1 BOND_TYPE O1 C12 1 BOND_TYPE C4 C5 1 BOND_TYPE O2 C13 1 BOND_TYPE C5 C6 1 BOND_TYPE C5 C10 1 BOND_TYPE C6 C7 2 BOND_TYPE C7 C8 1 BOND_TYPE C8 C9 1 BOND_TYPE C9 C10 1 BOND_TYPE C10 C11 1 BOND_TYPE C10 C15 1 BOND_TYPE C11 C12 4 BOND_TYPE C12 C13 4 BOND_TYPE C13 C14 4 BOND_TYPE C15 C16 1 BOND_TYPE C17 C18 1 BOND_TYPE C18 C19 1 BOND_TYPE C18 C20 1 BOND_TYPE C19 C20 1 BOND_TYPE C1 H1 1 BOND_TYPE N1 H2 1 #BOND_TYPE N1 H3 1 #BOND_TYPE N1 H4 1 BOND_TYPE N2 H5 1 BOND_TYPE C3 H6 1 BOND_TYPE C3 H7 1 BOND_TYPE C4 H8 1 BOND_TYPE C5 H9 1 BOND_TYPE C6 H10 1 BOND_TYPE C7 H11 1 BOND_TYPE C8 H12 1 BOND_TYPE C9 H13 1 BOND_TYPE C14 H14 1 BOND_TYPE C15 H15 1 BOND_TYPE C15 H16 1 BOND_TYPE C16 H17 1 BOND_TYPE C16 H18 1 BOND_TYPE C17 H19 1 BOND_TYPE C17 H20 1 BOND_TYPE C18 H21 1 BOND_TYPE C19 H22 1 BOND_TYPE C19 H23 1 BOND_TYPE C20 H24 1 BOND_TYPE C20 H25 1 CHI 1 C16 N2 C17 C18 CHI 2 N2 C17 C18 C19 CONNECT N1 NBR_ATOM C16 NBR_RADIUS 6.923767 ICOOR_INTERNAL C16 0.000000 0.000000 0.000000 C16 N2 C4 ICOOR_INTERNAL N2 0.000000 179.999999 1.482968 C16 N2 C4 ICOOR_INTERNAL C4 0.000000 68.537457 1.491669 N2 C16 C4 ICOOR_INTERNAL C3 59.783030 69.763457 1.587217 C4 N2 C16 ICOOR_INTERNAL C2 -102.651396 66.642886 1.496564 C3 C4 N2 ICOOR_INTERNAL C1 -167.275542 59.118965 1.395286 C2 C3 C4 ICOOR_INTERNAL C14 176.334898 62.813216 1.399065 C1 C2 C3 ICOOR_INTERNAL C13 -0.490590 60.399677 1.402276 C14 C1 C2 ICOOR_INTERNAL O2 179.952252 58.230345 1.360083 C13 C14 C1 ICOOR_INTERNAL C12 -178.716128 57.988225 1.343119 C13 C14 O2 ICOOR_INTERNAL O1 -177.261887 49.329338 1.373522 C12 C13 C14 ICOOR_INTERNAL C9 162.474405 73.130636 1.471252 O1 C12 C13 ICOOR_INTERNAL C8 -100.441710 66.139403 1.582007 C9 O1 C12 ICOOR_INTERNAL N1 -145.319425 71.876658 1.492048 C8 C9 O1 ICOOR_INTERNAL H2 179.968389 70.516543 1.020149 N1 C8 C9 ICOOR_INTERNAL C7 -122.463336 67.790641 1.539745 C8 C9 N1 ICOOR_INTERNAL C6 35.329941 57.705568 1.343911 C7 C8 C9 ICOOR_INTERNAL C5 2.118479 62.733673 1.520596 C6 C7 C8 ICOOR_INTERNAL C10 -45.637404 69.283426 1.534711 C5 C6 C7 ICOOR_INTERNAL C11 -62.411747 71.505576 1.498712 C10 C5 C6 ICOOR_INTERNAL C15 -124.384745 71.619686 1.531929 C10 C5 C11 ICOOR_INTERNAL H15 -64.649033 70.831692 1.070483 C15 C10 C5 ICOOR_INTERNAL H16 -120.359283 71.272317 1.070089 C15 C10 H15 ICOOR_INTERNAL H9 120.968235 73.817521 1.069981 C5 C6 C10 ICOOR_INTERNAL H10 179.978269 58.609708 1.032480 C6 C7 C5 ICOOR_INTERNAL H11 179.982102 61.154937 1.031997 C7 C8 C6 ICOOR_INTERNAL H12 -117.400522 71.034633 1.070023 C8 C9 C7 ICOOR_INTERNAL H13 -114.192291 67.746464 1.069796 C9 O1 C8 ICOOR_INTERNAL H14 -179.988019 59.787620 1.031754 C14 C1 C13 ICOOR_INTERNAL H1 179.985263 58.571235 1.031551 C1 C2 C14 ICOOR_INTERNAL H6 120.575528 71.506218 1.070420 C3 C4 C2 ICOOR_INTERNAL H7 121.322865 72.804994 1.070234 C3 C4 H6 ICOOR_INTERNAL H8 115.401320 65.433546 1.070077 C4 N2 C3 ICOOR_INTERNAL C17 123.221779 70.122775 1.503374 N2 C16 C4 ICOOR_INTERNAL C18 166.199769 66.600388 1.529557 C17 N2 C16 ICOOR_INTERNAL C19 103.709371 64.113330 1.527838 C18 C17 N2 ICOOR_INTERNAL C20 103.346021 120.524899 1.513040 C19 C18 C17 ICOOR_INTERNAL H24 109.678511 60.146306 1.070128 C20 C19 C18 ICOOR_INTERNAL H25 124.899302 45.318548 1.070279 C20 C19 H24 ICOOR_INTERNAL H22 -109.358375 59.913928 1.070100 C19 C18 C20 ICOOR_INTERNAL H23 -125.493812 44.785121 1.069546 C19 C18 H22 ICOOR_INTERNAL H21 -146.403425 83.848943 1.069496 C18 C17 C19 ICOOR_INTERNAL H19 -120.611546 71.533332 1.069651 C17 N2 C18 ICOOR_INTERNAL H20 -121.338935 72.850641 1.070285 C17 N2 H19 ICOOR_INTERNAL H5 118.931563 71.707745 1.019619 N2 C16 C17 ICOOR_INTERNAL H17 -62.468653 70.894812 1.070172 C16 N2 C4 ICOOR_INTERNAL H18 -120.479647 71.407961 1.070133 C16 N2 H17 ICOOR_INTERNAL CONN1 180.000000 75.000000 1.793000 N1 C8 C9 NOTAA G start EMPTY NC DAL NC DAS NC DCS NC DPH NC DGU NC DHI NC DIL NC DLY NC DLE NC DME NC DAN NC DGN NC DAR NC DSE NC DTH NC DVA NC DTR NC DTY NC DPR start