USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0.236 K(o=0.24,f=-2.3!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -24:sc= 0.195! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.29 K(o=-1.3,f=0) USER MOD Single : A 21 HIS : no HE2:sc= -2.18 K(o=-2.2,f=-3.9!) USER MOD Single : A 22 ASN : amide:sc= -0.0377 K(o=-0.038,f=-1) USER MOD Single : A 23 THR OG1 : rot -140:sc= -0.414 USER MOD Single : A 24 SER OG : rot 180:sc= -0.202 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.99! K(o=-2!,f=0.36) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 2.827 3.368 0.108 1.00 20.00 N ATOM 16 CA PHE A 2 3.417 4.332 -0.861 1.00 20.00 C ATOM 17 C PHE A 2 4.265 3.634 -1.923 1.00 20.00 C ATOM 18 O PHE A 2 4.813 2.573 -1.702 1.00 20.00 O ATOM 19 CB PHE A 2 4.287 5.311 -0.101 1.00 20.00 C ATOM 20 CG PHE A 2 3.483 5.862 1.070 1.00 20.00 C ATOM 21 CD1 PHE A 2 2.356 6.632 0.859 1.00 20.00 C ATOM 22 CD2 PHE A 2 3.884 5.586 2.361 1.00 20.00 C ATOM 23 CE1 PHE A 2 1.639 7.121 1.932 1.00 20.00 C ATOM 24 CE2 PHE A 2 3.171 6.073 3.434 1.00 20.00 C ATOM 25 CZ PHE A 2 2.046 6.841 3.219 1.00 20.00 C ATOM 0 HA PHE A 2 2.600 4.842 -1.371 1.00 20.00 H new ATOM 0 HB2 PHE A 2 5.189 4.816 0.258 1.00 20.00 H new ATOM 0 HB3 PHE A 2 4.607 6.121 -0.756 1.00 20.00 H new ATOM 0 HD1 PHE A 2 2.035 6.852 -0.148 1.00 20.00 H new ATOM 0 HD2 PHE A 2 4.764 4.983 2.531 1.00 20.00 H new ATOM 0 HE1 PHE A 2 0.759 7.723 1.763 1.00 20.00 H new ATOM 0 HE2 PHE A 2 3.492 5.854 4.442 1.00 20.00 H new ATOM 0 HZ PHE A 2 1.484 7.223 4.058 1.00 20.00 H new ATOM 35 N THR A 3 4.339 4.269 -3.058 1.00 20.00 N ATOM 36 CA THR A 3 5.131 3.730 -4.195 1.00 20.00 C ATOM 37 C THR A 3 5.806 4.945 -4.827 1.00 20.00 C ATOM 38 O THR A 3 5.202 5.993 -4.945 1.00 20.00 O ATOM 39 CB THR A 3 4.201 3.042 -5.216 1.00 20.00 C ATOM 40 OG1 THR A 3 3.147 3.971 -5.428 1.00 20.00 O ATOM 41 CG2 THR A 3 3.535 1.787 -4.639 1.00 20.00 C ATOM 0 H THR A 3 3.874 5.157 -3.248 1.00 20.00 H new ATOM 0 HA THR A 3 5.857 2.985 -3.870 1.00 20.00 H new ATOM 0 HB THR A 3 4.772 2.762 -6.101 1.00 20.00 H new ATOM 0 HG1 THR A 3 2.510 3.601 -6.074 1.00 20.00 H new ATOM 0 HG21 THR A 3 2.890 1.337 -5.394 1.00 20.00 H new ATOM 0 HG22 THR A 3 4.302 1.071 -4.344 1.00 20.00 H new ATOM 0 HG23 THR A 3 2.939 2.059 -3.768 1.00 20.00 H new ATOM 49 N ASN A 4 7.040 4.785 -5.224 1.00 20.00 N ATOM 50 CA ASN A 4 7.753 5.936 -5.848 1.00 20.00 C ATOM 51 C ASN A 4 7.343 6.057 -7.309 1.00 20.00 C ATOM 52 O ASN A 4 7.925 6.806 -8.068 1.00 20.00 O ATOM 53 CB ASN A 4 9.258 5.707 -5.765 1.00 20.00 C ATOM 54 CG ASN A 4 9.609 4.464 -6.578 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.309 3.349 -6.199 1.00 20.00 O ATOM 56 ND2 ASN A 4 10.245 4.613 -7.707 1.00 20.00 N ATOM 0 H ASN A 4 7.578 3.922 -5.145 1.00 20.00 H new ATOM 0 HA ASN A 4 7.492 6.853 -5.319 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.794 6.574 -6.150 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.564 5.578 -4.727 1.00 20.00 H new ATOM 0 HD21 ASN A 4 10.488 3.796 -8.267 1.00 20.00 H new ATOM 0 HD22 ASN A 4 10.499 5.547 -8.030 1.00 20.00 H new ATOM 63 N VAL A 5 6.340 5.308 -7.662 1.00 20.00 N ATOM 64 CA VAL A 5 5.864 5.349 -9.062 1.00 20.00 C ATOM 65 C VAL A 5 5.013 6.576 -9.346 1.00 20.00 C ATOM 66 O VAL A 5 4.073 6.829 -8.629 1.00 20.00 O ATOM 67 CB VAL A 5 5.061 4.075 -9.325 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.378 4.138 -10.692 1.00 20.00 C ATOM 69 CG2 VAL A 5 6.027 2.894 -9.346 1.00 20.00 C ATOM 0 H VAL A 5 5.834 4.674 -7.044 1.00 20.00 H new ATOM 0 HA VAL A 5 6.726 5.410 -9.726 1.00 20.00 H new ATOM 0 HB VAL A 5 4.307 3.968 -8.545 1.00 20.00 H new ATOM 0 HG11 VAL A 5 3.812 3.221 -10.859 1.00 20.00 H new ATOM 0 HG12 VAL A 5 3.702 4.992 -10.722 1.00 20.00 H new ATOM 0 HG13 VAL A 5 5.133 4.245 -11.471 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.473 1.974 -9.533 1.00 20.00 H new ATOM 0 HG22 VAL A 5 6.764 3.040 -10.136 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.535 2.823 -8.384 1.00 20.00 H new ATOM 79 N SER A 6 5.340 7.319 -10.371 1.00 20.00 N ATOM 80 CA SER A 6 4.516 8.516 -10.667 1.00 20.00 C ATOM 81 C SER A 6 3.409 8.038 -11.585 1.00 20.00 C ATOM 82 O SER A 6 3.484 6.941 -12.100 1.00 20.00 O ATOM 83 CB SER A 6 5.379 9.555 -11.355 1.00 20.00 C ATOM 84 OG SER A 6 6.402 9.763 -10.391 1.00 20.00 O ATOM 0 H SER A 6 6.125 7.151 -11.000 1.00 20.00 H new ATOM 0 HA SER A 6 4.103 8.973 -9.768 1.00 20.00 H new ATOM 0 HB2 SER A 6 5.777 9.194 -12.303 1.00 20.00 H new ATOM 0 HB3 SER A 6 4.826 10.470 -11.569 1.00 20.00 H new ATOM 0 HG SER A 6 7.038 10.428 -10.727 1.00 20.00 H new ATOM 90 N CYS A 7 2.402 8.837 -11.780 1.00 20.00 N ATOM 91 CA CYS A 7 1.325 8.350 -12.676 1.00 20.00 C ATOM 92 C CYS A 7 0.463 9.465 -13.245 1.00 20.00 C ATOM 93 O CYS A 7 0.339 10.535 -12.682 1.00 20.00 O ATOM 94 CB CYS A 7 0.506 7.368 -11.856 1.00 20.00 C ATOM 95 SG CYS A 7 0.156 7.982 -10.191 1.00 20.00 S ATOM 0 H CYS A 7 2.279 9.766 -11.378 1.00 20.00 H new ATOM 0 HA CYS A 7 1.760 7.875 -13.556 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.433 7.165 -12.370 1.00 20.00 H new ATOM 0 HB3 CYS A 7 1.042 6.422 -11.786 1.00 20.00 H new ATOM 100 N THR A 8 -0.104 9.149 -14.373 1.00 20.00 N ATOM 101 CA THR A 8 -0.991 10.105 -15.083 1.00 20.00 C ATOM 102 C THR A 8 -2.385 9.483 -15.149 1.00 20.00 C ATOM 103 O THR A 8 -3.350 10.150 -15.464 1.00 20.00 O ATOM 104 CB THR A 8 -0.412 10.351 -16.492 1.00 20.00 C ATOM 105 OG1 THR A 8 -1.409 11.118 -17.153 1.00 20.00 O ATOM 106 CG2 THR A 8 -0.276 9.062 -17.316 1.00 20.00 C ATOM 0 H THR A 8 0.013 8.250 -14.841 1.00 20.00 H new ATOM 0 HA THR A 8 -1.056 11.064 -14.569 1.00 20.00 H new ATOM 0 HB THR A 8 0.573 10.809 -16.404 1.00 20.00 H new ATOM 0 HG1 THR A 8 -2.278 10.958 -16.730 1.00 20.00 H new ATOM 0 HG21 THR A 8 0.136 9.299 -18.297 1.00 20.00 H new ATOM 0 HG22 THR A 8 0.389 8.369 -16.801 1.00 20.00 H new ATOM 0 HG23 THR A 8 -1.257 8.602 -17.436 1.00 20.00 H new ATOM 114 N THR A 9 -2.454 8.212 -14.843 1.00 20.00 N ATOM 115 CA THR A 9 -3.772 7.509 -14.874 1.00 20.00 C ATOM 116 C THR A 9 -3.871 6.382 -13.833 1.00 20.00 C ATOM 117 O THR A 9 -2.946 5.628 -13.599 1.00 20.00 O ATOM 118 CB THR A 9 -4.004 6.908 -16.272 1.00 20.00 C ATOM 119 OG1 THR A 9 -2.787 6.245 -16.584 1.00 20.00 O ATOM 120 CG2 THR A 9 -4.196 7.971 -17.373 1.00 20.00 C ATOM 0 H THR A 9 -1.658 7.633 -14.574 1.00 20.00 H new ATOM 0 HA THR A 9 -4.532 8.253 -14.634 1.00 20.00 H new ATOM 0 HB THR A 9 -4.899 6.287 -16.246 1.00 20.00 H new ATOM 0 HG1 THR A 9 -2.858 5.831 -17.469 1.00 20.00 H new ATOM 0 HG21 THR A 9 -4.355 7.477 -18.332 1.00 20.00 H new ATOM 0 HG22 THR A 9 -5.062 8.589 -17.135 1.00 20.00 H new ATOM 0 HG23 THR A 9 -3.307 8.599 -17.431 1.00 20.00 H new ATOM 128 N SER A 10 -5.023 6.299 -13.224 1.00 20.00 N ATOM 129 CA SER A 10 -5.256 5.247 -12.191 1.00 20.00 C ATOM 130 C SER A 10 -5.076 3.848 -12.789 1.00 20.00 C ATOM 131 O SER A 10 -4.702 2.914 -12.106 1.00 20.00 O ATOM 132 CB SER A 10 -6.675 5.427 -11.648 1.00 20.00 C ATOM 133 OG SER A 10 -7.494 5.368 -12.808 1.00 20.00 O ATOM 0 H SER A 10 -5.816 6.916 -13.398 1.00 20.00 H new ATOM 0 HA SER A 10 -4.530 5.348 -11.384 1.00 20.00 H new ATOM 0 HB2 SER A 10 -6.933 4.643 -10.936 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.786 6.379 -11.128 1.00 20.00 H new ATOM 0 HG SER A 10 -8.434 5.474 -12.551 1.00 20.00 H new ATOM 139 N LYS A 11 -5.340 3.734 -14.061 1.00 20.00 N ATOM 140 CA LYS A 11 -5.189 2.408 -14.726 1.00 20.00 C ATOM 141 C LYS A 11 -3.794 1.852 -14.432 1.00 20.00 C ATOM 142 O LYS A 11 -3.614 0.684 -14.144 1.00 20.00 O ATOM 143 CB LYS A 11 -5.370 2.595 -16.228 1.00 20.00 C ATOM 144 CG LYS A 11 -6.838 2.900 -16.556 1.00 20.00 C ATOM 145 CD LYS A 11 -7.638 1.590 -16.562 1.00 20.00 C ATOM 146 CE LYS A 11 -9.016 1.868 -17.168 1.00 20.00 C ATOM 147 NZ LYS A 11 -9.761 0.589 -17.348 1.00 20.00 N ATOM 0 H LYS A 11 -5.651 4.494 -14.665 1.00 20.00 H new ATOM 0 HA LYS A 11 -5.936 1.708 -14.351 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -4.736 3.409 -16.579 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -5.053 1.695 -16.754 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -7.252 3.589 -15.820 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -6.912 3.389 -17.527 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -7.115 0.829 -17.142 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -7.741 1.204 -15.548 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -9.579 2.538 -16.519 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -8.905 2.372 -18.128 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -10.695 0.786 -17.760 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -9.227 -0.037 -17.984 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -9.881 0.124 -16.425 1.00 20.00 H new ATOM 161 N GLU A 12 -2.829 2.723 -14.505 1.00 20.00 N ATOM 162 CA GLU A 12 -1.434 2.284 -14.236 1.00 20.00 C ATOM 163 C GLU A 12 -1.209 1.920 -12.785 1.00 20.00 C ATOM 164 O GLU A 12 -0.583 0.921 -12.488 1.00 20.00 O ATOM 165 CB GLU A 12 -0.502 3.415 -14.658 1.00 20.00 C ATOM 166 CG GLU A 12 0.843 3.286 -13.941 1.00 20.00 C ATOM 167 CD GLU A 12 1.792 4.323 -14.529 1.00 20.00 C ATOM 168 OE1 GLU A 12 1.604 5.472 -14.169 1.00 20.00 O ATOM 169 OE2 GLU A 12 2.645 3.910 -15.297 1.00 20.00 O ATOM 0 H GLU A 12 -2.943 3.710 -14.737 1.00 20.00 H new ATOM 0 HA GLU A 12 -1.231 1.378 -14.807 1.00 20.00 H new ATOM 0 HB2 GLU A 12 -0.351 3.388 -15.737 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.957 4.377 -14.423 1.00 20.00 H new ATOM 0 HG2 GLU A 12 0.721 3.446 -12.870 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.248 2.282 -14.069 1.00 20.00 H new ATOM 176 N CYS A 13 -1.729 2.742 -11.921 1.00 20.00 N ATOM 177 CA CYS A 13 -1.551 2.451 -10.478 1.00 20.00 C ATOM 178 C CYS A 13 -1.931 1.023 -10.143 1.00 20.00 C ATOM 179 O CYS A 13 -1.212 0.334 -9.455 1.00 20.00 O ATOM 180 CB CYS A 13 -2.429 3.332 -9.637 1.00 20.00 C ATOM 181 SG CYS A 13 -1.981 5.043 -9.323 1.00 20.00 S ATOM 0 H CYS A 13 -2.258 3.585 -12.145 1.00 20.00 H new ATOM 0 HA CYS A 13 -0.496 2.627 -10.266 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -3.415 3.339 -10.101 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -2.537 2.846 -8.667 1.00 20.00 H new ATOM 186 N TRP A 14 -3.052 0.611 -10.656 1.00 20.00 N ATOM 187 CA TRP A 14 -3.511 -0.775 -10.369 1.00 20.00 C ATOM 188 C TRP A 14 -2.496 -1.861 -10.685 1.00 20.00 C ATOM 189 O TRP A 14 -2.123 -2.590 -9.787 1.00 20.00 O ATOM 190 CB TRP A 14 -4.804 -0.979 -11.140 1.00 20.00 C ATOM 191 CG TRP A 14 -5.880 -0.290 -10.297 1.00 20.00 C ATOM 192 CD1 TRP A 14 -5.839 0.990 -9.825 1.00 20.00 C ATOM 193 CD2 TRP A 14 -7.021 -0.870 -9.883 1.00 20.00 C ATOM 194 NE1 TRP A 14 -6.966 1.090 -9.152 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.749 0.023 -9.128 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.509 -2.142 -10.102 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -8.961 -0.352 -8.591 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.723 -2.521 -9.567 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.449 -1.624 -8.811 1.00 20.00 C ATOM 0 H TRP A 14 -3.665 1.164 -11.255 1.00 20.00 H new ATOM 0 HA TRP A 14 -3.659 -0.873 -9.294 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -4.743 -0.541 -12.136 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -5.023 -2.039 -11.270 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -5.072 1.736 -9.968 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.224 1.951 -8.671 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.939 -2.843 -10.694 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -9.529 0.349 -7.998 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -9.104 -3.517 -9.740 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.400 -1.917 -8.391 1.00 20.00 H new ATOM 210 N SER A 15 -2.071 -1.960 -11.914 1.00 20.00 N ATOM 211 CA SER A 15 -1.072 -3.021 -12.241 1.00 20.00 C ATOM 212 C SER A 15 0.083 -2.992 -11.234 1.00 20.00 C ATOM 213 O SER A 15 0.410 -3.989 -10.622 1.00 20.00 O ATOM 214 CB SER A 15 -0.502 -2.792 -13.630 1.00 20.00 C ATOM 215 OG SER A 15 0.512 -3.781 -13.722 1.00 20.00 O ATOM 0 H SER A 15 -2.363 -1.368 -12.692 1.00 20.00 H new ATOM 0 HA SER A 15 -1.577 -3.986 -12.199 1.00 20.00 H new ATOM 0 HB2 SER A 15 -1.260 -2.917 -14.404 1.00 20.00 H new ATOM 0 HB3 SER A 15 -0.097 -1.786 -13.740 1.00 20.00 H new ATOM 0 HG SER A 15 0.950 -3.720 -14.597 1.00 20.00 H new ATOM 221 N VAL A 16 0.662 -1.832 -11.082 1.00 20.00 N ATOM 222 CA VAL A 16 1.799 -1.710 -10.126 1.00 20.00 C ATOM 223 C VAL A 16 1.433 -2.225 -8.736 1.00 20.00 C ATOM 224 O VAL A 16 2.076 -3.115 -8.220 1.00 20.00 O ATOM 225 CB VAL A 16 2.212 -0.244 -10.031 1.00 20.00 C ATOM 226 CG1 VAL A 16 3.401 -0.119 -9.065 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.652 0.243 -11.412 1.00 20.00 C ATOM 0 H VAL A 16 0.402 -0.975 -11.570 1.00 20.00 H new ATOM 0 HA VAL A 16 2.622 -2.319 -10.499 1.00 20.00 H new ATOM 0 HB VAL A 16 1.372 0.352 -9.673 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.702 0.926 -8.992 1.00 20.00 H new ATOM 0 HG12 VAL A 16 3.109 -0.482 -8.080 1.00 20.00 H new ATOM 0 HG13 VAL A 16 4.236 -0.712 -9.438 1.00 20.00 H new ATOM 0 HG21 VAL A 16 2.948 1.290 -11.351 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.497 -0.354 -11.756 1.00 20.00 H new ATOM 0 HG23 VAL A 16 1.825 0.140 -12.115 1.00 20.00 H new ATOM 237 N CYS A 17 0.405 -1.658 -8.172 1.00 20.00 N ATOM 238 CA CYS A 17 -0.034 -2.082 -6.817 1.00 20.00 C ATOM 239 C CYS A 17 -0.116 -3.599 -6.676 1.00 20.00 C ATOM 240 O CYS A 17 0.498 -4.167 -5.802 1.00 20.00 O ATOM 241 CB CYS A 17 -1.400 -1.474 -6.532 1.00 20.00 C ATOM 242 SG CYS A 17 -1.538 0.325 -6.623 1.00 20.00 S ATOM 0 H CYS A 17 -0.152 -0.915 -8.594 1.00 20.00 H new ATOM 0 HA CYS A 17 0.709 -1.731 -6.101 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -2.114 -1.904 -7.234 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -1.707 -1.786 -5.534 1.00 20.00 H new ATOM 247 N GLN A 18 -0.860 -4.208 -7.551 1.00 20.00 N ATOM 248 CA GLN A 18 -1.024 -5.686 -7.511 1.00 20.00 C ATOM 249 C GLN A 18 0.311 -6.434 -7.568 1.00 20.00 C ATOM 250 O GLN A 18 0.576 -7.303 -6.761 1.00 20.00 O ATOM 251 CB GLN A 18 -1.918 -6.055 -8.689 1.00 20.00 C ATOM 252 CG GLN A 18 -3.274 -5.353 -8.496 1.00 20.00 C ATOM 253 CD GLN A 18 -4.123 -5.573 -9.745 1.00 20.00 C ATOM 254 OE1 GLN A 18 -4.633 -6.650 -9.979 1.00 20.00 O ATOM 255 NE2 GLN A 18 -4.299 -4.581 -10.574 1.00 20.00 N ATOM 0 H GLN A 18 -1.368 -3.740 -8.302 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.472 -5.984 -6.563 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -1.459 -5.745 -9.628 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -2.052 -7.135 -8.742 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -3.783 -5.751 -7.618 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -3.126 -4.287 -8.323 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -3.873 -3.674 -10.382 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -4.863 -4.712 -11.414 1.00 20.00 H new ATOM 264 N ARG A 19 1.130 -6.083 -8.515 1.00 20.00 N ATOM 265 CA ARG A 19 2.446 -6.769 -8.625 1.00 20.00 C ATOM 266 C ARG A 19 3.314 -6.604 -7.377 1.00 20.00 C ATOM 267 O ARG A 19 3.850 -7.559 -6.851 1.00 20.00 O ATOM 268 CB ARG A 19 3.179 -6.201 -9.826 1.00 20.00 C ATOM 269 CG ARG A 19 2.457 -6.659 -11.089 1.00 20.00 C ATOM 270 CD ARG A 19 3.098 -5.980 -12.289 1.00 20.00 C ATOM 271 NE ARG A 19 4.542 -6.345 -12.314 1.00 20.00 N ATOM 272 CZ ARG A 19 5.309 -5.868 -13.257 1.00 20.00 C ATOM 273 NH1 ARG A 19 4.792 -5.080 -14.162 1.00 20.00 N ATOM 274 NH2 ARG A 19 6.574 -6.196 -13.266 1.00 20.00 N ATOM 0 H ARG A 19 0.950 -5.360 -9.211 1.00 20.00 H new ATOM 0 HA ARG A 19 2.258 -7.837 -8.737 1.00 20.00 H new ATOM 0 HB2 ARG A 19 3.203 -5.112 -9.776 1.00 20.00 H new ATOM 0 HB3 ARG A 19 4.214 -6.543 -9.835 1.00 20.00 H new ATOM 0 HG2 ARG A 19 2.521 -7.743 -11.189 1.00 20.00 H new ATOM 0 HG3 ARG A 19 1.398 -6.406 -11.032 1.00 20.00 H new ATOM 0 HD2 ARG A 19 2.610 -6.297 -13.211 1.00 20.00 H new ATOM 0 HD3 ARG A 19 2.980 -4.898 -12.222 1.00 20.00 H new ATOM 0 HE ARG A 19 4.929 -6.963 -11.600 1.00 20.00 H new ATOM 0 HH11 ARG A 19 3.800 -4.844 -14.126 1.00 20.00 H new ATOM 0 HH12 ARG A 19 5.380 -4.701 -14.904 1.00 20.00 H new ATOM 0 HH21 ARG A 19 6.946 -6.814 -12.545 1.00 20.00 H new ATOM 0 HH22 ARG A 19 7.190 -5.834 -13.994 1.00 20.00 H new ATOM 288 N LEU A 20 3.426 -5.389 -6.926 1.00 20.00 N ATOM 289 CA LEU A 20 4.257 -5.129 -5.720 1.00 20.00 C ATOM 290 C LEU A 20 3.705 -5.705 -4.425 1.00 20.00 C ATOM 291 O LEU A 20 4.423 -6.378 -3.712 1.00 20.00 O ATOM 292 CB LEU A 20 4.430 -3.616 -5.575 1.00 20.00 C ATOM 293 CG LEU A 20 5.632 -3.161 -6.426 1.00 20.00 C ATOM 294 CD1 LEU A 20 5.425 -3.511 -7.905 1.00 20.00 C ATOM 295 CD2 LEU A 20 5.817 -1.644 -6.301 1.00 20.00 C ATOM 0 H LEU A 20 2.981 -4.568 -7.337 1.00 20.00 H new ATOM 0 HA LEU A 20 5.206 -5.640 -5.879 1.00 20.00 H new ATOM 0 HB2 LEU A 20 3.525 -3.102 -5.898 1.00 20.00 H new ATOM 0 HB3 LEU A 20 4.590 -3.354 -4.529 1.00 20.00 H new ATOM 0 HG LEU A 20 6.517 -3.680 -6.058 1.00 20.00 H new ATOM 0 HD11 LEU A 20 6.288 -3.179 -8.482 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.311 -4.590 -8.011 1.00 20.00 H new ATOM 0 HD13 LEU A 20 4.528 -3.014 -8.275 1.00 20.00 H new ATOM 0 HD21 LEU A 20 6.668 -1.330 -6.905 1.00 20.00 H new ATOM 0 HD22 LEU A 20 4.917 -1.138 -6.651 1.00 20.00 H new ATOM 0 HD23 LEU A 20 5.997 -1.384 -5.258 1.00 20.00 H new ATOM 307 N HIS A 21 2.460 -5.447 -4.140 1.00 20.00 N ATOM 308 CA HIS A 21 1.874 -5.982 -2.880 1.00 20.00 C ATOM 309 C HIS A 21 0.509 -6.592 -3.175 1.00 20.00 C ATOM 310 O HIS A 21 -0.031 -6.418 -4.249 1.00 20.00 O ATOM 311 CB HIS A 21 1.733 -4.826 -1.893 1.00 20.00 C ATOM 312 CG HIS A 21 2.989 -3.965 -1.984 1.00 20.00 C ATOM 313 ND1 HIS A 21 4.195 -4.390 -1.806 1.00 20.00 N ATOM 314 CD2 HIS A 21 3.136 -2.616 -2.265 1.00 20.00 C ATOM 315 CE1 HIS A 21 5.027 -3.409 -1.962 1.00 20.00 C ATOM 316 NE2 HIS A 21 4.412 -2.288 -2.245 1.00 20.00 N ATOM 0 H HIS A 21 1.828 -4.894 -4.719 1.00 20.00 H new ATOM 0 HA HIS A 21 2.515 -6.755 -2.456 1.00 20.00 H new ATOM 0 HB2 HIS A 21 0.848 -4.233 -2.126 1.00 20.00 H new ATOM 0 HB3 HIS A 21 1.605 -5.205 -0.879 1.00 20.00 H new ATOM 0 HD1 HIS A 21 4.453 -5.350 -1.578 1.00 20.00 H new ATOM 0 HD2 HIS A 21 2.324 -1.934 -2.470 1.00 20.00 H new ATOM 0 HE1 HIS A 21 6.099 -3.504 -1.870 1.00 20.00 H new ATOM 324 N ASN A 22 -0.009 -7.296 -2.207 1.00 20.00 N ATOM 325 CA ASN A 22 -1.340 -7.935 -2.386 1.00 20.00 C ATOM 326 C ASN A 22 -2.412 -6.888 -2.120 1.00 20.00 C ATOM 327 O ASN A 22 -3.084 -6.921 -1.111 1.00 20.00 O ATOM 328 CB ASN A 22 -1.478 -9.082 -1.397 1.00 20.00 C ATOM 329 CG ASN A 22 -0.369 -10.096 -1.670 1.00 20.00 C ATOM 330 OD1 ASN A 22 0.782 -9.882 -1.343 1.00 20.00 O ATOM 331 ND2 ASN A 22 -0.676 -11.214 -2.269 1.00 20.00 N ATOM 0 H ASN A 22 0.432 -7.456 -1.301 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.447 -8.324 -3.399 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -1.408 -8.711 -0.375 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -2.455 -9.554 -1.498 1.00 20.00 H new ATOM 0 HD21 ASN A 22 0.049 -11.905 -2.461 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -1.641 -11.397 -2.545 1.00 20.00 H new ATOM 338 N THR A 23 -2.541 -5.977 -3.043 1.00 20.00 N ATOM 339 CA THR A 23 -3.551 -4.898 -2.902 1.00 20.00 C ATOM 340 C THR A 23 -4.494 -4.995 -4.086 1.00 20.00 C ATOM 341 O THR A 23 -4.556 -6.002 -4.762 1.00 20.00 O ATOM 342 CB THR A 23 -2.844 -3.554 -2.912 1.00 20.00 C ATOM 343 OG1 THR A 23 -2.054 -3.611 -4.088 1.00 20.00 O ATOM 344 CG2 THR A 23 -1.839 -3.448 -1.787 1.00 20.00 C ATOM 0 H THR A 23 -1.984 -5.935 -3.896 1.00 20.00 H new ATOM 0 HA THR A 23 -4.105 -4.998 -1.969 1.00 20.00 H new ATOM 0 HB THR A 23 -3.564 -2.739 -2.837 1.00 20.00 H new ATOM 0 HG1 THR A 23 -1.179 -3.206 -3.914 1.00 20.00 H new ATOM 0 HG21 THR A 23 -1.352 -2.474 -1.825 1.00 20.00 H new ATOM 0 HG22 THR A 23 -2.350 -3.562 -0.831 1.00 20.00 H new ATOM 0 HG23 THR A 23 -1.090 -4.232 -1.893 1.00 20.00 H new ATOM 352 N SER A 24 -5.202 -3.929 -4.301 1.00 20.00 N ATOM 353 CA SER A 24 -6.156 -3.927 -5.442 1.00 20.00 C ATOM 354 C SER A 24 -6.564 -2.505 -5.809 1.00 20.00 C ATOM 355 O SER A 24 -6.428 -2.082 -6.940 1.00 20.00 O ATOM 356 CB SER A 24 -7.383 -4.752 -5.038 1.00 20.00 C ATOM 357 OG SER A 24 -7.800 -4.156 -3.817 1.00 20.00 O ATOM 0 H SER A 24 -5.166 -3.072 -3.749 1.00 20.00 H new ATOM 0 HA SER A 24 -5.681 -4.364 -6.320 1.00 20.00 H new ATOM 0 HB2 SER A 24 -8.165 -4.704 -5.795 1.00 20.00 H new ATOM 0 HB3 SER A 24 -7.132 -5.804 -4.905 1.00 20.00 H new ATOM 0 HG SER A 24 -8.592 -4.623 -3.479 1.00 20.00 H new ATOM 363 N ARG A 25 -7.053 -1.798 -4.833 1.00 20.00 N ATOM 364 CA ARG A 25 -7.480 -0.404 -5.099 1.00 20.00 C ATOM 365 C ARG A 25 -6.242 0.478 -5.144 1.00 20.00 C ATOM 366 O ARG A 25 -5.303 0.280 -4.399 1.00 20.00 O ATOM 367 CB ARG A 25 -8.414 0.045 -3.984 1.00 20.00 C ATOM 368 CG ARG A 25 -9.468 -1.050 -3.784 1.00 20.00 C ATOM 369 CD ARG A 25 -10.556 -0.532 -2.841 1.00 20.00 C ATOM 370 NE ARG A 25 -11.369 -1.698 -2.389 1.00 20.00 N ATOM 371 CZ ARG A 25 -12.172 -2.320 -3.210 1.00 20.00 C ATOM 372 NH1 ARG A 25 -12.274 -1.926 -4.451 1.00 20.00 N ATOM 373 NH2 ARG A 25 -12.853 -3.337 -2.755 1.00 20.00 N ATOM 0 H ARG A 25 -7.174 -2.122 -3.873 1.00 20.00 H new ATOM 0 HA ARG A 25 -8.007 -0.333 -6.051 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -7.856 0.211 -3.062 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -8.890 0.991 -4.243 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -9.904 -1.332 -4.742 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -9.006 -1.945 -3.369 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -10.109 -0.025 -1.986 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -11.186 0.197 -3.350 1.00 20.00 H new ATOM 0 HE ARG A 25 -11.297 -2.015 -1.422 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -11.726 -1.131 -4.780 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -12.902 -2.413 -5.091 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -12.750 -3.626 -1.782 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -13.488 -3.843 -3.372 1.00 20.00 H new ATOM 387 N GLY A 26 -6.272 1.438 -6.022 1.00 20.00 N ATOM 388 CA GLY A 26 -5.101 2.349 -6.132 1.00 20.00 C ATOM 389 C GLY A 26 -5.542 3.652 -6.782 1.00 20.00 C ATOM 390 O GLY A 26 -6.417 3.659 -7.624 1.00 20.00 O ATOM 0 H GLY A 26 -7.044 1.631 -6.660 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -4.683 2.544 -5.145 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.315 1.881 -6.724 1.00 20.00 H new ATOM 394 N LYS A 27 -4.913 4.717 -6.370 1.00 20.00 N ATOM 395 CA LYS A 27 -5.258 6.050 -6.931 1.00 20.00 C ATOM 396 C LYS A 27 -3.983 6.793 -7.256 1.00 20.00 C ATOM 397 O LYS A 27 -2.921 6.390 -6.831 1.00 20.00 O ATOM 398 CB LYS A 27 -6.036 6.853 -5.920 1.00 20.00 C ATOM 399 CG LYS A 27 -7.337 6.124 -5.593 1.00 20.00 C ATOM 400 CD LYS A 27 -8.194 7.017 -4.695 1.00 20.00 C ATOM 401 CE LYS A 27 -8.624 8.265 -5.485 1.00 20.00 C ATOM 402 NZ LYS A 27 -9.581 9.066 -4.677 1.00 20.00 N ATOM 0 H LYS A 27 -4.174 4.720 -5.667 1.00 20.00 H new ATOM 0 HA LYS A 27 -5.861 5.912 -7.828 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -5.445 6.991 -5.015 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -6.251 7.846 -6.314 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -7.875 5.884 -6.510 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -7.124 5.180 -5.092 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -9.071 6.470 -4.349 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -7.631 7.309 -3.809 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -7.751 8.868 -5.735 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -9.087 7.969 -6.427 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -9.869 9.908 -5.215 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -10.419 8.490 -4.460 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -9.125 9.361 -3.790 1.00 20.00 H new ATOM 416 N CYS A 28 -4.130 7.860 -7.992 1.00 20.00 N ATOM 417 CA CYS A 28 -2.931 8.651 -8.364 1.00 20.00 C ATOM 418 C CYS A 28 -2.997 10.130 -7.969 1.00 20.00 C ATOM 419 O CYS A 28 -3.945 10.819 -8.282 1.00 20.00 O ATOM 420 CB CYS A 28 -2.743 8.560 -9.863 1.00 20.00 C ATOM 421 SG CYS A 28 -1.259 9.393 -10.465 1.00 20.00 S ATOM 0 H CYS A 28 -5.019 8.213 -8.347 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.095 8.223 -7.810 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -2.700 7.510 -10.151 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -3.615 8.991 -10.356 1.00 20.00 H new ATOM 426 N MET A 29 -1.974 10.576 -7.286 1.00 20.00 N ATOM 427 CA MET A 29 -1.909 11.993 -6.850 1.00 20.00 C ATOM 428 C MET A 29 -0.859 12.565 -7.784 1.00 20.00 C ATOM 429 O MET A 29 0.080 11.861 -8.111 1.00 20.00 O ATOM 430 CB MET A 29 -1.432 12.090 -5.409 1.00 20.00 C ATOM 431 CG MET A 29 -2.509 11.523 -4.486 1.00 20.00 C ATOM 432 SD MET A 29 -4.105 12.377 -4.467 1.00 20.00 S ATOM 433 CE MET A 29 -3.628 13.729 -3.361 1.00 20.00 C ATOM 0 H MET A 29 -1.173 10.007 -7.011 1.00 20.00 H new ATOM 0 HA MET A 29 -2.870 12.506 -6.888 1.00 20.00 H new ATOM 0 HB2 MET A 29 -0.501 11.538 -5.283 1.00 20.00 H new ATOM 0 HB3 MET A 29 -1.224 13.128 -5.151 1.00 20.00 H new ATOM 0 HG2 MET A 29 -2.684 10.484 -4.767 1.00 20.00 H new ATOM 0 HG3 MET A 29 -2.116 11.517 -3.469 1.00 20.00 H new ATOM 0 HE1 MET A 29 -4.480 14.392 -3.208 1.00 20.00 H new ATOM 0 HE2 MET A 29 -3.310 13.320 -2.402 1.00 20.00 H new ATOM 0 HE3 MET A 29 -2.807 14.291 -3.806 1.00 20.00 H new ATOM 443 N ASN A 30 -1.043 13.805 -8.160 1.00 20.00 N ATOM 444 CA ASN A 30 -0.085 14.488 -9.087 1.00 20.00 C ATOM 445 C ASN A 30 1.347 14.205 -8.661 1.00 20.00 C ATOM 446 O ASN A 30 2.260 14.188 -9.462 1.00 20.00 O ATOM 447 CB ASN A 30 -0.345 15.990 -9.046 1.00 20.00 C ATOM 448 CG ASN A 30 -1.803 16.240 -9.432 1.00 20.00 C ATOM 449 OD1 ASN A 30 -2.114 16.579 -10.556 1.00 20.00 O ATOM 450 ND2 ASN A 30 -2.726 16.082 -8.524 1.00 20.00 N ATOM 0 H ASN A 30 -1.828 14.383 -7.860 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.229 14.113 -10.100 1.00 20.00 H new ATOM 0 HB2 ASN A 30 -0.144 16.382 -8.049 1.00 20.00 H new ATOM 0 HB3 ASN A 30 0.323 16.509 -9.733 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -3.705 16.243 -8.759 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -2.468 15.797 -7.579 1.00 20.00 H new ATOM 457 N LYS A 31 1.502 13.980 -7.391 1.00 20.00 N ATOM 458 CA LYS A 31 2.854 13.688 -6.883 1.00 20.00 C ATOM 459 C LYS A 31 3.258 12.258 -7.277 1.00 20.00 C ATOM 460 O LYS A 31 4.275 12.061 -7.908 1.00 20.00 O ATOM 461 CB LYS A 31 2.840 13.845 -5.362 1.00 20.00 C ATOM 462 CG LYS A 31 2.556 15.323 -5.026 1.00 20.00 C ATOM 463 CD LYS A 31 2.432 15.484 -3.504 1.00 20.00 C ATOM 464 CE LYS A 31 2.231 16.966 -3.174 1.00 20.00 C ATOM 465 NZ LYS A 31 2.052 17.138 -1.703 1.00 20.00 N ATOM 0 H LYS A 31 0.758 13.986 -6.694 1.00 20.00 H new ATOM 0 HA LYS A 31 3.581 14.377 -7.314 1.00 20.00 H new ATOM 0 HB2 LYS A 31 2.077 13.203 -4.922 1.00 20.00 H new ATOM 0 HB3 LYS A 31 3.797 13.538 -4.941 1.00 20.00 H new ATOM 0 HG2 LYS A 31 3.359 15.955 -5.406 1.00 20.00 H new ATOM 0 HG3 LYS A 31 1.637 15.648 -5.514 1.00 20.00 H new ATOM 0 HD2 LYS A 31 1.592 14.898 -3.131 1.00 20.00 H new ATOM 0 HD3 LYS A 31 3.328 15.107 -3.011 1.00 20.00 H new ATOM 0 HE2 LYS A 31 3.090 17.543 -3.515 1.00 20.00 H new ATOM 0 HE3 LYS A 31 1.359 17.350 -3.703 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 1.916 18.146 -1.485 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 1.219 16.601 -1.390 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 2.896 16.788 -1.207 1.00 20.00 H new ATOM 479 N LYS A 32 2.456 11.289 -6.914 1.00 20.00 N ATOM 480 CA LYS A 32 2.804 9.873 -7.262 1.00 20.00 C ATOM 481 C LYS A 32 1.598 8.982 -7.032 1.00 20.00 C ATOM 482 O LYS A 32 0.555 9.446 -6.628 1.00 20.00 O ATOM 483 CB LYS A 32 3.962 9.390 -6.370 1.00 20.00 C ATOM 484 CG LYS A 32 5.304 9.344 -7.134 1.00 20.00 C ATOM 485 CD LYS A 32 6.377 10.137 -6.352 1.00 20.00 C ATOM 486 CE LYS A 32 6.515 9.634 -4.906 1.00 20.00 C ATOM 487 NZ LYS A 32 7.715 10.268 -4.285 1.00 20.00 N ATOM 0 H LYS A 32 1.585 11.412 -6.398 1.00 20.00 H new ATOM 0 HA LYS A 32 3.103 9.826 -8.309 1.00 20.00 H new ATOM 0 HB2 LYS A 32 4.057 10.053 -5.510 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.731 8.397 -5.983 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.624 8.310 -7.263 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.180 9.767 -8.131 1.00 20.00 H new ATOM 0 HD2 LYS A 32 7.337 10.049 -6.861 1.00 20.00 H new ATOM 0 HD3 LYS A 32 6.115 11.195 -6.346 1.00 20.00 H new ATOM 0 HE2 LYS A 32 5.620 9.881 -4.334 1.00 20.00 H new ATOM 0 HE3 LYS A 32 6.613 8.548 -4.892 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 7.817 9.933 -3.306 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 8.564 10.011 -4.828 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 7.602 11.302 -4.288 1.00 20.00 H new ATOM 501 N CYS A 33 1.741 7.718 -7.297 1.00 20.00 N ATOM 502 CA CYS A 33 0.583 6.831 -7.069 1.00 20.00 C ATOM 503 C CYS A 33 0.652 6.345 -5.625 1.00 20.00 C ATOM 504 O CYS A 33 1.692 6.361 -4.994 1.00 20.00 O ATOM 505 CB CYS A 33 0.601 5.587 -7.933 1.00 20.00 C ATOM 506 SG CYS A 33 -0.906 4.639 -7.663 1.00 20.00 S ATOM 0 H CYS A 33 2.587 7.273 -7.652 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.313 7.405 -7.305 1.00 20.00 H new ATOM 0 HB2 CYS A 33 0.685 5.864 -8.984 1.00 20.00 H new ATOM 0 HB3 CYS A 33 1.473 4.978 -7.693 1.00 20.00 H new ATOM 511 N ARG A 34 -0.480 5.926 -5.146 1.00 20.00 N ATOM 512 CA ARG A 34 -0.575 5.414 -3.758 1.00 20.00 C ATOM 513 C ARG A 34 -1.563 4.273 -3.840 1.00 20.00 C ATOM 514 O ARG A 34 -2.614 4.411 -4.435 1.00 20.00 O ATOM 515 CB ARG A 34 -1.095 6.501 -2.844 1.00 20.00 C ATOM 516 CG ARG A 34 -1.405 5.848 -1.492 1.00 20.00 C ATOM 517 CD ARG A 34 -1.669 6.947 -0.478 1.00 20.00 C ATOM 518 NE ARG A 34 -2.684 7.876 -1.049 1.00 20.00 N ATOM 519 CZ ARG A 34 -2.929 9.008 -0.447 1.00 20.00 C ATOM 520 NH1 ARG A 34 -2.279 9.302 0.648 1.00 20.00 N ATOM 521 NH2 ARG A 34 -3.821 9.813 -0.959 1.00 20.00 N ATOM 0 H ARG A 34 -1.357 5.917 -5.666 1.00 20.00 H new ATOM 0 HA ARG A 34 0.388 5.095 -3.360 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.355 7.293 -2.728 1.00 20.00 H new ATOM 0 HB3 ARG A 34 -1.990 6.961 -3.263 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -2.273 5.194 -1.577 1.00 20.00 H new ATOM 0 HG3 ARG A 34 -0.569 5.228 -1.170 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -2.028 6.521 0.459 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -0.748 7.484 -0.251 1.00 20.00 H new ATOM 0 HE ARG A 34 -3.183 7.629 -1.903 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -1.590 8.650 1.022 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -2.461 10.183 1.128 1.00 20.00 H new ATOM 0 HH21 ARG A 34 -4.312 9.552 -1.814 1.00 20.00 H new ATOM 0 HH22 ARG A 34 -4.027 10.702 -0.504 1.00 20.00 H new ATOM 535 N CYS A 35 -1.200 3.180 -3.237 1.00 20.00 N ATOM 536 CA CYS A 35 -2.104 2.004 -3.273 1.00 20.00 C ATOM 537 C CYS A 35 -2.751 1.801 -1.923 1.00 20.00 C ATOM 538 O CYS A 35 -2.273 2.272 -0.912 1.00 20.00 O ATOM 539 CB CYS A 35 -1.294 0.780 -3.646 1.00 20.00 C ATOM 540 SG CYS A 35 -0.289 0.901 -5.144 1.00 20.00 S ATOM 0 H CYS A 35 -0.327 3.050 -2.726 1.00 20.00 H new ATOM 0 HA CYS A 35 -2.890 2.169 -4.010 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -0.635 0.540 -2.812 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -1.979 -0.060 -3.762 1.00 20.00 H new