Table 3.
Largest bond-length differences in Å between X-ray and PM7 geometries of 3ZR0
| # | Res. | Atom1 | Atom2 | Δ | RPM7 | RPDB | RCSD | CSD entry | |
|---|---|---|---|---|---|---|---|---|---|
| B | 103 | Pro | Cβ | Cγ | −0.249 | 1.534 | 1.285 | 1.522 | AGAQOP |
| B | 54 | Gln | Cβ | Cγ | 0.212 | 1.521 | 1.733 | 1.525 | KATBEN |
| B | 87 | Cys | Sγ | Cβ | −0.191 | 1.829 | 1.638 | 1.802 | NALCYS19 |
| B | 151 | Arg | Cβ | Cγ | −0.167 | 1.527 | 1.360 | 1.540 | UHUCUV |
| A | 61 | Val | Cβ | Cγ2 | −0.124 | 1.523 | 1.399 | 1.520 | RAKWOQ |
| B | 95 | Pro | Cβ | Cγ | −0.123 | 1.537 | 1.414 | 1.522 | AGAQOP |
| B | 1157 | 8OG | P | OP3 | −0.121 | 1.634 | 1.513 | 1.523 | AEPHOS03 |
| A | 1157 | 8OG | P | OP3 | −0.109 | 1.615 | 1.506 | 1.523 | AEPHOS03 |
| B | 1157 | 8OG | N9 | C8 | −0.109 | 1.435 | 1.326 | 1.396 | REQMOQ |
| B | 6 | Leu | Cγ | Cδ2 | 0.104 | 1.529 | 1.633 | 1.510 | XOFWIA |
| A | 1157 | 8OG | N9 | C8 | −0.103 | 1.442 | 1.339 | 1.396 | REQMOQ |
| A | 86 | Phe | Cγ | Cδ1 | −0.101 | 1.395 | 1.294 | 1.358 | FEPJER |
| A | 3 | Ala | Cα | Cβ | 0.098 | 1.520 | 1.618 | 1.515 | EZACIR |
| A | 1157 | 8OG | N1 | C2 | 0.098 | 1.361 | 1.459 | 1.351 | REQMOQ |
| B | 1157 | 8OG | C4 | C5 | 0.096 | 1.417 | 1.513 | 1.383 | REQMOQ |
CSD: Cambridge Structural Database [33]. Where multiple bonds are present, the average bond length was used