USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 326 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 Set 1.1: A 17 HIS : no HD1:sc= -0.0125 X(o=-0.055,f=-0.042) USER MOD Set 1.2: A 34 SER OG : rot 180:sc= -0.0425 USER MOD Set 2.1: A 7 HIS : no HD1:sc= -0.284 X(o=-0.28,f=0.0057) USER MOD Set 2.2: A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 141:sc= 0.00814 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= 1.25 (180deg=1.19) USER MOD Single : A 3 HIS : no HD1:sc= -0.976 X(o=-0.98,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ 128:sc= -0.0675 (180deg=-0.426) USER MOD Single : A 8 SER OG : rot -43:sc= 0.201 USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.0433 (180deg=-0.353) USER MOD Single : A 10 SER OG : rot 52:sc= 0.0462 USER MOD Single : A 12 ASN : amide:sc= -0.346 K(o=-0.35,f=-3.2!) USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0517) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 151:sc= 1.3 (180deg=0.691) USER MOD Single : A 21 ASN : amide:sc= -0.383 K(o=-0.38,f=-8.8!) USER MOD Single : A 22 HIS : no HD1:sc= -0.736 K(o=-0.74,f=0.2) USER MOD Single : A 25 MET CE :methyl -161:sc= -0.205 (180deg=-0.722) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 1.19 (180deg=1.1) USER MOD Single : A 31 LYS NZ :NH3+ -174:sc= 1.26 (180deg=1.16) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 30:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.0644 X(o=-0.064,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.409 -10.601 7.320 1.00 0.00 N ATOM 2 CA ALA A 1 -12.139 -9.400 6.542 1.00 0.00 C ATOM 3 C ALA A 1 -11.298 -9.743 5.326 1.00 0.00 C ATOM 4 O ALA A 1 -10.316 -10.482 5.427 1.00 0.00 O ATOM 5 CB ALA A 1 -11.441 -8.363 7.395 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.358 -10.376 8.334 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.359 -10.956 7.092 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.703 -11.329 7.091 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.087 -8.982 6.203 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.247 -7.472 6.798 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.076 -8.101 8.242 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.497 -8.768 7.760 1.00 0.00 H new ATOM 11 N LYS A 2 -11.681 -9.219 4.181 1.00 0.00 N ATOM 12 CA LYS A 2 -10.970 -9.483 2.952 1.00 0.00 C ATOM 13 C LYS A 2 -9.891 -8.446 2.726 1.00 0.00 C ATOM 14 O LYS A 2 -10.187 -7.260 2.482 1.00 0.00 O ATOM 15 CB LYS A 2 -11.916 -9.493 1.757 1.00 0.00 C ATOM 16 CG LYS A 2 -12.984 -10.575 1.790 1.00 0.00 C ATOM 17 CD LYS A 2 -13.881 -10.515 0.556 1.00 0.00 C ATOM 18 CE LYS A 2 -14.683 -9.218 0.495 1.00 0.00 C ATOM 19 NZ LYS A 2 -15.468 -9.117 -0.744 1.00 0.00 N ATOM 0 H LYS A 2 -12.488 -8.603 4.078 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.513 -10.468 3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.406 -8.522 1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.327 -9.613 0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.509 -11.554 1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.591 -10.461 2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.269 -10.606 -0.342 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.565 -11.364 0.563 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.352 -9.164 1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.004 -8.368 0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.235 -8.427 -0.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.851 -8.806 -1.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.874 -10.046 -0.975 1.00 0.00 H new ATOM 33 N HIS A 3 -8.666 -8.871 2.815 1.00 0.00 N ATOM 34 CA HIS A 3 -7.536 -8.009 2.598 1.00 0.00 C ATOM 35 C HIS A 3 -6.706 -8.536 1.463 1.00 0.00 C ATOM 36 O HIS A 3 -6.105 -9.602 1.561 1.00 0.00 O ATOM 37 CB HIS A 3 -6.673 -7.870 3.857 1.00 0.00 C ATOM 38 CG HIS A 3 -7.354 -7.189 4.994 1.00 0.00 C ATOM 39 ND1 HIS A 3 -7.558 -7.762 6.225 1.00 0.00 N ATOM 40 CD2 HIS A 3 -7.850 -5.939 5.079 1.00 0.00 C ATOM 41 CE1 HIS A 3 -8.156 -6.868 7.005 1.00 0.00 C ATOM 42 NE2 HIS A 3 -8.358 -5.737 6.354 1.00 0.00 N ATOM 0 H HIS A 3 -8.418 -9.834 3.042 1.00 0.00 H new ATOM 0 HA HIS A 3 -7.916 -7.018 2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -6.358 -8.863 4.179 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.769 -7.315 3.605 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -7.852 -5.211 4.282 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -8.439 -7.043 8.033 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -8.797 -4.890 6.714 1.00 0.00 H new ATOM 50 N CYS A 4 -6.731 -7.838 0.378 1.00 0.00 N ATOM 51 CA CYS A 4 -5.933 -8.184 -0.753 1.00 0.00 C ATOM 52 C CYS A 4 -4.707 -7.309 -0.818 1.00 0.00 C ATOM 53 O CYS A 4 -4.766 -6.180 -1.297 1.00 0.00 O ATOM 54 CB CYS A 4 -6.750 -8.126 -2.046 1.00 0.00 C ATOM 55 SG CYS A 4 -7.809 -9.586 -2.337 1.00 0.00 S ATOM 0 H CYS A 4 -7.308 -7.007 0.248 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.598 -9.215 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.378 -7.235 -2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.067 -8.014 -2.888 1.00 0.00 H new ATOM 60 N GLY A 5 -3.628 -7.799 -0.238 1.00 0.00 N ATOM 61 CA GLY A 5 -2.377 -7.091 -0.250 1.00 0.00 C ATOM 62 C GLY A 5 -1.742 -7.158 -1.597 1.00 0.00 C ATOM 63 O GLY A 5 -1.188 -8.187 -1.978 1.00 0.00 O ATOM 0 H GLY A 5 -3.601 -8.694 0.250 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.541 -6.050 0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.705 -7.518 0.495 1.00 0.00 H new ATOM 67 N LYS A 6 -1.853 -6.093 -2.328 1.00 0.00 N ATOM 68 CA LYS A 6 -1.327 -6.020 -3.653 1.00 0.00 C ATOM 69 C LYS A 6 0.164 -5.813 -3.568 1.00 0.00 C ATOM 70 O LYS A 6 0.647 -5.044 -2.717 1.00 0.00 O ATOM 71 CB LYS A 6 -1.980 -4.869 -4.389 1.00 0.00 C ATOM 72 CG LYS A 6 -1.835 -4.897 -5.892 1.00 0.00 C ATOM 73 CD LYS A 6 -2.490 -3.678 -6.505 1.00 0.00 C ATOM 74 CE LYS A 6 -2.636 -3.793 -8.013 1.00 0.00 C ATOM 75 NZ LYS A 6 -3.513 -4.921 -8.403 1.00 0.00 N ATOM 0 H LYS A 6 -2.317 -5.240 -2.016 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.533 -6.942 -4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.042 -4.858 -4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.557 -3.936 -4.017 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.779 -4.926 -6.162 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.291 -5.803 -6.291 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.474 -3.534 -6.058 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.899 -2.793 -6.267 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.044 -2.863 -8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.652 -3.927 -8.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.250 -4.579 -9.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.947 -5.654 -8.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.959 -5.323 -7.554 1.00 0.00 H new ATOM 89 N HIS A 7 0.879 -6.501 -4.419 1.00 0.00 N ATOM 90 CA HIS A 7 2.323 -6.442 -4.434 1.00 0.00 C ATOM 91 C HIS A 7 2.766 -5.069 -4.927 1.00 0.00 C ATOM 92 O HIS A 7 2.127 -4.481 -5.816 1.00 0.00 O ATOM 93 CB HIS A 7 2.904 -7.563 -5.329 1.00 0.00 C ATOM 94 CG HIS A 7 4.396 -7.781 -5.181 1.00 0.00 C ATOM 95 ND1 HIS A 7 4.952 -8.926 -4.660 1.00 0.00 N ATOM 96 CD2 HIS A 7 5.447 -6.981 -5.503 1.00 0.00 C ATOM 97 CE1 HIS A 7 6.276 -8.792 -4.672 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.632 -7.624 -5.177 1.00 0.00 N ATOM 0 H HIS A 7 0.479 -7.120 -5.124 1.00 0.00 H new ATOM 0 HA HIS A 7 2.701 -6.596 -3.423 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.390 -8.496 -5.099 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.686 -7.327 -6.371 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.371 -5.998 -5.944 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.969 -9.540 -4.316 1.00 0.00 H new ATOM 0 HE2 HIS A 7 7.580 -7.269 -5.301 1.00 0.00 H new ATOM 106 N SER A 8 3.820 -4.571 -4.325 1.00 0.00 N ATOM 107 CA SER A 8 4.404 -3.300 -4.640 1.00 0.00 C ATOM 108 C SER A 8 4.886 -3.260 -6.094 1.00 0.00 C ATOM 109 O SER A 8 5.937 -3.824 -6.429 1.00 0.00 O ATOM 110 CB SER A 8 5.587 -3.095 -3.715 1.00 0.00 C ATOM 111 OG SER A 8 5.231 -3.462 -2.399 1.00 0.00 O ATOM 0 H SER A 8 4.308 -5.062 -3.576 1.00 0.00 H new ATOM 0 HA SER A 8 3.659 -2.515 -4.511 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.433 -3.693 -4.053 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.903 -2.052 -3.739 1.00 0.00 H new ATOM 0 HG SER A 8 4.337 -3.118 -2.194 1.00 0.00 H new ATOM 117 N LYS A 9 4.105 -2.649 -6.952 1.00 0.00 N ATOM 118 CA LYS A 9 4.496 -2.481 -8.330 1.00 0.00 C ATOM 119 C LYS A 9 5.457 -1.326 -8.410 1.00 0.00 C ATOM 120 O LYS A 9 6.401 -1.315 -9.207 1.00 0.00 O ATOM 121 CB LYS A 9 3.279 -2.271 -9.227 1.00 0.00 C ATOM 122 CG LYS A 9 2.364 -3.481 -9.275 1.00 0.00 C ATOM 123 CD LYS A 9 1.179 -3.254 -10.186 1.00 0.00 C ATOM 124 CE LYS A 9 0.332 -4.512 -10.313 1.00 0.00 C ATOM 125 NZ LYS A 9 1.077 -5.635 -10.927 1.00 0.00 N ATOM 0 H LYS A 9 3.192 -2.259 -6.719 1.00 0.00 H new ATOM 0 HA LYS A 9 4.988 -3.384 -8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.715 -1.409 -8.870 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.615 -2.036 -10.237 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.927 -4.348 -9.620 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.011 -3.710 -8.269 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.568 -2.439 -9.796 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.529 -2.947 -11.172 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.021 -4.810 -9.326 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.551 -4.293 -10.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.406 -6.359 -11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.630 -5.284 -11.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.719 -6.052 -10.223 1.00 0.00 H new ATOM 139 N SER A 10 5.233 -0.377 -7.558 1.00 0.00 N ATOM 140 CA SER A 10 6.114 0.707 -7.390 1.00 0.00 C ATOM 141 C SER A 10 7.038 0.402 -6.204 1.00 0.00 C ATOM 142 O SER A 10 6.730 0.710 -5.051 1.00 0.00 O ATOM 143 CB SER A 10 5.307 2.000 -7.207 1.00 0.00 C ATOM 144 OG SER A 10 4.207 1.784 -6.323 1.00 0.00 O ATOM 0 H SER A 10 4.413 -0.344 -6.953 1.00 0.00 H new ATOM 0 HA SER A 10 6.740 0.852 -8.270 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.951 2.784 -6.810 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.941 2.347 -8.173 1.00 0.00 H new ATOM 0 HG SER A 10 4.528 1.366 -5.497 1.00 0.00 H new ATOM 150 N TRP A 11 8.116 -0.307 -6.477 1.00 0.00 N ATOM 151 CA TRP A 11 9.040 -0.691 -5.423 1.00 0.00 C ATOM 152 C TRP A 11 10.147 0.340 -5.316 1.00 0.00 C ATOM 153 O TRP A 11 10.784 0.483 -4.276 1.00 0.00 O ATOM 154 CB TRP A 11 9.638 -2.104 -5.666 1.00 0.00 C ATOM 155 CG TRP A 11 10.635 -2.188 -6.797 1.00 0.00 C ATOM 156 CD1 TRP A 11 11.984 -1.985 -6.706 1.00 0.00 C ATOM 157 CD2 TRP A 11 10.379 -2.501 -8.173 1.00 0.00 C ATOM 158 NE1 TRP A 11 12.567 -2.132 -7.931 1.00 0.00 N ATOM 159 CE2 TRP A 11 11.614 -2.450 -8.845 1.00 0.00 C ATOM 160 CE3 TRP A 11 9.235 -2.812 -8.904 1.00 0.00 C ATOM 161 CZ2 TRP A 11 11.734 -2.697 -10.203 1.00 0.00 C ATOM 162 CZ3 TRP A 11 9.361 -3.061 -10.256 1.00 0.00 C ATOM 163 CH2 TRP A 11 10.602 -3.001 -10.888 1.00 0.00 C ATOM 0 H TRP A 11 8.374 -0.627 -7.410 1.00 0.00 H new ATOM 0 HA TRP A 11 8.486 -0.731 -4.485 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.122 -2.440 -4.749 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.822 -2.798 -5.868 1.00 0.00 H new ATOM 0 HD1 TRP A 11 12.512 -1.743 -5.796 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.561 -2.021 -8.129 1.00 0.00 H new ATOM 0 HE3 TRP A 11 8.269 -2.857 -8.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 12.693 -2.649 -10.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.483 -3.307 -10.834 1.00 0.00 H new ATOM 0 HH2 TRP A 11 10.664 -3.201 -11.947 1.00 0.00 H new ATOM 174 N ASN A 12 10.376 1.053 -6.409 1.00 0.00 N ATOM 175 CA ASN A 12 11.417 2.049 -6.447 1.00 0.00 C ATOM 176 C ASN A 12 10.940 3.299 -5.734 1.00 0.00 C ATOM 177 O ASN A 12 10.093 4.055 -6.246 1.00 0.00 O ATOM 178 CB ASN A 12 11.859 2.341 -7.900 1.00 0.00 C ATOM 179 CG ASN A 12 13.063 3.291 -8.017 1.00 0.00 C ATOM 180 OD1 ASN A 12 13.263 4.188 -7.210 1.00 0.00 O ATOM 181 ND2 ASN A 12 13.879 3.079 -9.012 1.00 0.00 N ATOM 0 H ASN A 12 9.851 0.955 -7.278 1.00 0.00 H new ATOM 0 HA ASN A 12 12.298 1.671 -5.928 1.00 0.00 H new ATOM 0 HB2 ASN A 12 12.106 1.398 -8.388 1.00 0.00 H new ATOM 0 HB3 ASN A 12 11.018 2.771 -8.444 1.00 0.00 H new ATOM 0 HD21 ASN A 12 14.704 3.667 -9.129 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.692 2.325 -9.673 1.00 0.00 H new ATOM 188 N GLY A 13 11.433 3.456 -4.546 1.00 0.00 N ATOM 189 CA GLY A 13 11.120 4.557 -3.695 1.00 0.00 C ATOM 190 C GLY A 13 11.452 4.147 -2.296 1.00 0.00 C ATOM 191 O GLY A 13 11.953 3.035 -2.098 1.00 0.00 O ATOM 0 H GLY A 13 12.089 2.796 -4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 13 11.692 5.439 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.065 4.819 -3.778 1.00 0.00 H new ATOM 195 N LYS A 14 11.222 4.988 -1.329 1.00 0.00 N ATOM 196 CA LYS A 14 11.493 4.593 0.023 1.00 0.00 C ATOM 197 C LYS A 14 10.189 4.250 0.704 1.00 0.00 C ATOM 198 O LYS A 14 9.244 5.055 0.715 1.00 0.00 O ATOM 199 CB LYS A 14 12.235 5.676 0.779 1.00 0.00 C ATOM 200 CG LYS A 14 12.805 5.223 2.118 1.00 0.00 C ATOM 201 CD LYS A 14 13.893 4.154 1.959 1.00 0.00 C ATOM 202 CE LYS A 14 15.142 4.677 1.242 1.00 0.00 C ATOM 203 NZ LYS A 14 15.840 5.730 2.012 1.00 0.00 N ATOM 0 H LYS A 14 10.855 5.932 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 14 12.140 3.716 0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 14 13.050 6.046 0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.559 6.514 0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.219 6.084 2.643 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.000 4.829 2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.175 3.780 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.487 3.310 1.402 1.00 0.00 H new ATOM 0 HE2 LYS A 14 15.827 3.849 1.062 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.858 5.073 0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.746 5.953 1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.249 6.585 2.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.017 5.393 2.980 1.00 0.00 H new ATOM 217 N CYS A 15 10.141 3.083 1.253 1.00 0.00 N ATOM 218 CA CYS A 15 8.945 2.556 1.862 1.00 0.00 C ATOM 219 C CYS A 15 8.716 3.118 3.255 1.00 0.00 C ATOM 220 O CYS A 15 9.608 3.080 4.115 1.00 0.00 O ATOM 221 CB CYS A 15 9.026 1.034 1.929 1.00 0.00 C ATOM 222 SG CYS A 15 7.547 0.217 2.609 1.00 0.00 S ATOM 0 H CYS A 15 10.940 2.450 1.297 1.00 0.00 H new ATOM 0 HA CYS A 15 8.101 2.858 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.206 0.650 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.888 0.757 2.536 1.00 0.00 H new ATOM 227 N PHE A 16 7.529 3.647 3.461 1.00 0.00 N ATOM 228 CA PHE A 16 7.082 4.130 4.748 1.00 0.00 C ATOM 229 C PHE A 16 5.632 3.730 4.909 1.00 0.00 C ATOM 230 O PHE A 16 4.863 3.776 3.927 1.00 0.00 O ATOM 231 CB PHE A 16 7.226 5.652 4.893 1.00 0.00 C ATOM 232 CG PHE A 16 8.637 6.172 4.933 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.230 6.698 3.801 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.361 6.147 6.113 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.516 7.188 3.844 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.650 6.634 6.159 1.00 0.00 C ATOM 237 CZ PHE A 16 11.229 7.156 5.025 1.00 0.00 C ATOM 0 H PHE A 16 6.834 3.755 2.722 1.00 0.00 H new ATOM 0 HA PHE A 16 7.707 3.688 5.524 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.706 6.129 4.062 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.718 5.961 5.806 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.679 6.725 2.873 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.911 5.742 7.007 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.967 7.598 2.952 1.00 0.00 H new ATOM 0 HE2 PHE A 16 11.205 6.606 7.085 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.238 7.539 5.059 1.00 0.00 H new ATOM 247 N HIS A 17 5.260 3.356 6.115 1.00 0.00 N ATOM 248 CA HIS A 17 3.936 2.820 6.417 1.00 0.00 C ATOM 249 C HIS A 17 2.827 3.831 6.087 1.00 0.00 C ATOM 250 O HIS A 17 2.029 3.595 5.174 1.00 0.00 O ATOM 251 CB HIS A 17 3.875 2.396 7.895 1.00 0.00 C ATOM 252 CG HIS A 17 2.716 1.506 8.272 1.00 0.00 C ATOM 253 ND1 HIS A 17 2.868 0.203 8.702 1.00 0.00 N ATOM 254 CD2 HIS A 17 1.385 1.756 8.315 1.00 0.00 C ATOM 255 CE1 HIS A 17 1.661 -0.289 8.984 1.00 0.00 C ATOM 256 NE2 HIS A 17 0.721 0.617 8.766 1.00 0.00 N ATOM 0 H HIS A 17 5.872 3.414 6.929 1.00 0.00 H new ATOM 0 HA HIS A 17 3.766 1.946 5.789 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.802 1.880 8.145 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.835 3.295 8.511 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.914 2.689 8.043 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.476 -1.291 9.342 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -0.284 0.504 8.901 1.00 0.00 H new ATOM 264 N LYS A 18 2.807 4.962 6.799 1.00 0.00 N ATOM 265 CA LYS A 18 1.770 5.988 6.607 1.00 0.00 C ATOM 266 C LYS A 18 1.774 6.522 5.191 1.00 0.00 C ATOM 267 O LYS A 18 0.710 6.752 4.612 1.00 0.00 O ATOM 268 CB LYS A 18 1.937 7.156 7.572 1.00 0.00 C ATOM 269 CG LYS A 18 1.766 6.817 9.047 1.00 0.00 C ATOM 270 CD LYS A 18 1.880 8.073 9.910 1.00 0.00 C ATOM 271 CE LYS A 18 3.269 8.693 9.820 1.00 0.00 C ATOM 272 NZ LYS A 18 3.349 10.004 10.479 1.00 0.00 N ATOM 0 H LYS A 18 3.496 5.193 7.515 1.00 0.00 H new ATOM 0 HA LYS A 18 0.818 5.496 6.808 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.929 7.585 7.428 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.215 7.929 7.308 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.795 6.348 9.207 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.523 6.093 9.348 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.135 8.802 9.592 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.659 7.823 10.948 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.994 8.018 10.275 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.547 8.800 8.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.314 10.380 10.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.678 10.660 10.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.111 9.901 11.486 1.00 0.00 H new ATOM 286 N LYS A 19 2.977 6.701 4.649 1.00 0.00 N ATOM 287 CA LYS A 19 3.182 7.194 3.290 1.00 0.00 C ATOM 288 C LYS A 19 2.367 6.400 2.288 1.00 0.00 C ATOM 289 O LYS A 19 1.447 6.922 1.657 1.00 0.00 O ATOM 290 CB LYS A 19 4.658 7.076 2.908 1.00 0.00 C ATOM 291 CG LYS A 19 4.958 7.453 1.470 1.00 0.00 C ATOM 292 CD LYS A 19 6.382 7.126 1.101 1.00 0.00 C ATOM 293 CE LYS A 19 6.614 7.359 -0.373 1.00 0.00 C ATOM 294 NZ LYS A 19 7.989 7.029 -0.767 1.00 0.00 N ATOM 0 H LYS A 19 3.846 6.506 5.147 1.00 0.00 H new ATOM 0 HA LYS A 19 2.863 8.236 3.268 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.245 7.713 3.569 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.986 6.051 3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.277 6.923 0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.779 8.519 1.327 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.066 7.743 1.685 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.599 6.087 1.349 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.915 6.754 -0.951 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.407 8.402 -0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.001 6.724 -1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.593 7.868 -0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.348 6.261 -0.164 1.00 0.00 H new ATOM 308 N CYS A 20 2.682 5.131 2.180 1.00 0.00 N ATOM 309 CA CYS A 20 2.057 4.294 1.209 1.00 0.00 C ATOM 310 C CYS A 20 0.628 3.955 1.602 1.00 0.00 C ATOM 311 O CYS A 20 -0.191 3.637 0.745 1.00 0.00 O ATOM 312 CB CYS A 20 2.924 3.069 0.926 1.00 0.00 C ATOM 313 SG CYS A 20 4.597 3.532 0.306 1.00 0.00 S ATOM 0 H CYS A 20 3.375 4.661 2.763 1.00 0.00 H new ATOM 0 HA CYS A 20 1.975 4.840 0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.026 2.479 1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.428 2.436 0.190 1.00 0.00 H new ATOM 318 N ASN A 21 0.313 4.074 2.896 1.00 0.00 N ATOM 319 CA ASN A 21 -1.045 3.871 3.367 1.00 0.00 C ATOM 320 C ASN A 21 -1.961 4.927 2.783 1.00 0.00 C ATOM 321 O ASN A 21 -2.875 4.615 2.015 1.00 0.00 O ATOM 322 CB ASN A 21 -1.127 3.932 4.898 1.00 0.00 C ATOM 323 CG ASN A 21 -2.541 3.713 5.396 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.309 2.996 4.791 1.00 0.00 O ATOM 325 ND2 ASN A 21 -2.890 4.337 6.472 1.00 0.00 N ATOM 0 H ASN A 21 0.984 4.309 3.628 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.359 2.879 3.041 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.469 3.176 5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.766 4.901 5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.837 4.234 6.837 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.219 4.933 6.957 1.00 0.00 H new ATOM 332 N HIS A 22 -1.669 6.178 3.099 1.00 0.00 N ATOM 333 CA HIS A 22 -2.495 7.295 2.665 1.00 0.00 C ATOM 334 C HIS A 22 -2.434 7.474 1.168 1.00 0.00 C ATOM 335 O HIS A 22 -3.424 7.891 0.552 1.00 0.00 O ATOM 336 CB HIS A 22 -2.139 8.592 3.402 1.00 0.00 C ATOM 337 CG HIS A 22 -2.466 8.559 4.871 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.614 9.092 5.419 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.771 8.033 5.905 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.589 8.878 6.738 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.480 8.235 7.088 1.00 0.00 N ATOM 0 H HIS A 22 -0.860 6.448 3.659 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.525 7.054 2.927 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.074 8.789 3.280 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.672 9.422 2.938 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.816 7.534 5.826 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.364 9.185 7.425 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.205 7.949 8.027 1.00 0.00 H new ATOM 349 N TRP A 23 -1.278 7.146 0.584 1.00 0.00 N ATOM 350 CA TRP A 23 -1.124 7.158 -0.859 1.00 0.00 C ATOM 351 C TRP A 23 -2.120 6.211 -1.493 1.00 0.00 C ATOM 352 O TRP A 23 -3.044 6.648 -2.153 1.00 0.00 O ATOM 353 CB TRP A 23 0.313 6.784 -1.272 1.00 0.00 C ATOM 354 CG TRP A 23 0.501 6.588 -2.755 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.652 5.396 -3.406 1.00 0.00 C ATOM 356 CD2 TRP A 23 0.539 7.602 -3.770 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.787 5.607 -4.752 1.00 0.00 N ATOM 358 CE2 TRP A 23 0.721 6.951 -5.003 1.00 0.00 C ATOM 359 CE3 TRP A 23 0.439 8.993 -3.755 1.00 0.00 C ATOM 360 CZ2 TRP A 23 0.805 7.643 -6.207 1.00 0.00 C ATOM 361 CZ3 TRP A 23 0.523 9.678 -4.952 1.00 0.00 C ATOM 362 CH2 TRP A 23 0.703 9.001 -6.161 1.00 0.00 C ATOM 0 H TRP A 23 -0.440 6.870 1.095 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.318 8.170 -1.214 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.992 7.566 -0.932 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.600 5.867 -0.757 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.663 4.428 -2.928 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.916 4.879 -5.455 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.299 9.525 -2.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.946 7.123 -7.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.448 10.755 -4.953 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.763 9.567 -7.079 1.00 0.00 H new ATOM 373 N CYS A 24 -1.979 4.924 -1.211 1.00 0.00 N ATOM 374 CA CYS A 24 -2.815 3.892 -1.811 1.00 0.00 C ATOM 375 C CYS A 24 -4.296 4.100 -1.516 1.00 0.00 C ATOM 376 O CYS A 24 -5.160 3.864 -2.388 1.00 0.00 O ATOM 377 CB CYS A 24 -2.347 2.508 -1.366 1.00 0.00 C ATOM 378 SG CYS A 24 -0.713 2.037 -2.024 1.00 0.00 S ATOM 0 H CYS A 24 -1.281 4.565 -0.559 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.705 3.966 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.312 2.479 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.082 1.767 -1.681 1.00 0.00 H new ATOM 383 N MET A 25 -4.582 4.578 -0.312 1.00 0.00 N ATOM 384 CA MET A 25 -5.942 4.848 0.145 1.00 0.00 C ATOM 385 C MET A 25 -6.649 5.850 -0.770 1.00 0.00 C ATOM 386 O MET A 25 -7.824 5.697 -1.074 1.00 0.00 O ATOM 387 CB MET A 25 -5.900 5.390 1.570 1.00 0.00 C ATOM 388 CG MET A 25 -7.256 5.680 2.188 1.00 0.00 C ATOM 389 SD MET A 25 -7.113 6.377 3.849 1.00 0.00 S ATOM 390 CE MET A 25 -6.250 5.050 4.699 1.00 0.00 C ATOM 0 H MET A 25 -3.868 4.792 0.384 1.00 0.00 H new ATOM 0 HA MET A 25 -6.504 3.915 0.119 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.377 4.671 2.200 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.311 6.307 1.576 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.803 6.374 1.550 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.838 4.760 2.231 1.00 0.00 H new ATOM 0 HE1 MET A 25 -6.380 5.162 5.775 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.658 4.090 4.383 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.188 5.092 4.455 1.00 0.00 H new ATOM 400 N GLU A 26 -5.925 6.841 -1.229 1.00 0.00 N ATOM 401 CA GLU A 26 -6.507 7.860 -2.074 1.00 0.00 C ATOM 402 C GLU A 26 -6.284 7.508 -3.558 1.00 0.00 C ATOM 403 O GLU A 26 -7.186 7.637 -4.386 1.00 0.00 O ATOM 404 CB GLU A 26 -5.882 9.216 -1.733 1.00 0.00 C ATOM 405 CG GLU A 26 -6.605 10.410 -2.325 1.00 0.00 C ATOM 406 CD GLU A 26 -8.033 10.505 -1.840 1.00 0.00 C ATOM 407 OE1 GLU A 26 -8.963 10.209 -2.616 1.00 0.00 O ATOM 408 OE2 GLU A 26 -8.252 10.853 -0.652 1.00 0.00 O ATOM 0 H GLU A 26 -4.932 6.966 -1.033 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.581 7.914 -1.899 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.853 9.326 -0.649 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.849 9.223 -2.082 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.071 11.324 -2.062 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.596 10.337 -3.412 1.00 0.00 H new ATOM 415 N LYS A 27 -5.091 7.034 -3.858 1.00 0.00 N ATOM 416 CA LYS A 27 -4.634 6.664 -5.209 1.00 0.00 C ATOM 417 C LYS A 27 -5.552 5.649 -5.889 1.00 0.00 C ATOM 418 O LYS A 27 -6.060 5.902 -6.982 1.00 0.00 O ATOM 419 CB LYS A 27 -3.190 6.118 -5.099 1.00 0.00 C ATOM 420 CG LYS A 27 -2.549 5.509 -6.345 1.00 0.00 C ATOM 421 CD LYS A 27 -2.435 6.477 -7.501 1.00 0.00 C ATOM 422 CE LYS A 27 -1.550 5.897 -8.602 1.00 0.00 C ATOM 423 NZ LYS A 27 -2.043 4.601 -9.127 1.00 0.00 N ATOM 0 H LYS A 27 -4.375 6.885 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.660 7.553 -5.839 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.551 6.934 -4.761 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.180 5.360 -4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.555 5.142 -6.090 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.136 4.646 -6.661 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.426 6.694 -7.900 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.018 7.422 -7.152 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.485 6.613 -9.422 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.540 5.764 -8.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.429 4.285 -9.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.032 3.891 -8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.015 4.716 -9.478 1.00 0.00 H new ATOM 437 N GLU A 28 -5.782 4.531 -5.238 1.00 0.00 N ATOM 438 CA GLU A 28 -6.555 3.445 -5.833 1.00 0.00 C ATOM 439 C GLU A 28 -7.601 2.926 -4.879 1.00 0.00 C ATOM 440 O GLU A 28 -8.181 1.851 -5.098 1.00 0.00 O ATOM 441 CB GLU A 28 -5.594 2.343 -6.243 1.00 0.00 C ATOM 442 CG GLU A 28 -4.863 2.639 -7.536 1.00 0.00 C ATOM 443 CD GLU A 28 -3.635 1.812 -7.714 1.00 0.00 C ATOM 444 OE1 GLU A 28 -3.740 0.597 -7.961 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.515 2.377 -7.639 1.00 0.00 O ATOM 0 H GLU A 28 -5.447 4.342 -4.293 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.088 3.816 -6.709 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.865 2.191 -5.447 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.147 1.410 -6.351 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.536 2.465 -8.375 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.590 3.694 -7.559 1.00 0.00 H new ATOM 452 N ASP A 29 -7.864 3.722 -3.855 1.00 0.00 N ATOM 453 CA ASP A 29 -8.800 3.386 -2.786 1.00 0.00 C ATOM 454 C ASP A 29 -8.472 2.088 -2.126 1.00 0.00 C ATOM 455 O ASP A 29 -9.184 1.093 -2.261 1.00 0.00 O ATOM 456 CB ASP A 29 -10.285 3.460 -3.179 1.00 0.00 C ATOM 457 CG ASP A 29 -10.822 4.863 -3.220 1.00 0.00 C ATOM 458 OD1 ASP A 29 -10.891 5.466 -4.317 1.00 0.00 O ATOM 459 OD2 ASP A 29 -11.209 5.388 -2.156 1.00 0.00 O ATOM 0 H ASP A 29 -7.427 4.636 -3.738 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.659 4.180 -2.053 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.418 2.999 -4.158 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.871 2.875 -2.470 1.00 0.00 H new ATOM 464 N ALA A 30 -7.341 2.069 -1.492 1.00 0.00 N ATOM 465 CA ALA A 30 -6.928 0.932 -0.738 1.00 0.00 C ATOM 466 C ALA A 30 -7.477 1.050 0.642 1.00 0.00 C ATOM 467 O ALA A 30 -7.805 2.159 1.094 1.00 0.00 O ATOM 468 CB ALA A 30 -5.418 0.832 -0.695 1.00 0.00 C ATOM 0 H ALA A 30 -6.678 2.844 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.307 0.027 -1.213 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.128 -0.043 -0.114 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.030 0.739 -1.710 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.007 1.728 -0.230 1.00 0.00 H new ATOM 474 N LYS A 31 -7.605 -0.058 1.292 1.00 0.00 N ATOM 475 CA LYS A 31 -8.076 -0.083 2.662 1.00 0.00 C ATOM 476 C LYS A 31 -6.996 0.451 3.555 1.00 0.00 C ATOM 477 O LYS A 31 -7.237 1.332 4.386 1.00 0.00 O ATOM 478 CB LYS A 31 -8.471 -1.491 3.106 1.00 0.00 C ATOM 479 CG LYS A 31 -9.672 -2.052 2.386 1.00 0.00 C ATOM 480 CD LYS A 31 -10.073 -3.388 2.959 1.00 0.00 C ATOM 481 CE LYS A 31 -11.390 -3.848 2.386 1.00 0.00 C ATOM 482 NZ LYS A 31 -11.849 -5.107 2.994 1.00 0.00 N ATOM 0 H LYS A 31 -7.390 -0.976 0.902 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.969 0.539 2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.624 -2.160 2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.676 -1.478 4.176 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.506 -1.354 2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.446 -2.161 1.325 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.301 -4.127 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.150 -3.314 4.044 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -12.143 -3.075 2.542 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.289 -3.982 1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.703 -5.439 2.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.101 -5.825 2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.068 -4.948 3.998 1.00 0.00 H new ATOM 496 N TYR A 32 -5.805 -0.077 3.370 1.00 0.00 N ATOM 497 CA TYR A 32 -4.659 0.375 4.091 1.00 0.00 C ATOM 498 C TYR A 32 -3.388 -0.093 3.419 1.00 0.00 C ATOM 499 O TYR A 32 -3.353 -1.157 2.790 1.00 0.00 O ATOM 500 CB TYR A 32 -4.681 -0.053 5.581 1.00 0.00 C ATOM 501 CG TYR A 32 -4.614 -1.540 5.872 1.00 0.00 C ATOM 502 CD1 TYR A 32 -5.760 -2.317 5.935 1.00 0.00 C ATOM 503 CD2 TYR A 32 -3.397 -2.155 6.118 1.00 0.00 C ATOM 504 CE1 TYR A 32 -5.688 -3.661 6.231 1.00 0.00 C ATOM 505 CE2 TYR A 32 -3.319 -3.492 6.407 1.00 0.00 C ATOM 506 CZ TYR A 32 -4.463 -4.243 6.465 1.00 0.00 C ATOM 507 OH TYR A 32 -4.380 -5.580 6.762 1.00 0.00 O ATOM 0 H TYR A 32 -5.615 -0.833 2.712 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.687 1.465 4.077 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.842 0.429 6.084 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.592 0.340 6.033 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.722 -1.863 5.750 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.491 -1.568 6.081 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.589 -4.255 6.279 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.359 -3.952 6.588 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.441 -5.827 6.897 1.00 0.00 H new ATOM 517 N GLY A 33 -2.393 0.727 3.489 1.00 0.00 N ATOM 518 CA GLY A 33 -1.093 0.374 3.019 1.00 0.00 C ATOM 519 C GLY A 33 -0.177 0.153 4.191 1.00 0.00 C ATOM 520 O GLY A 33 -0.420 0.685 5.291 1.00 0.00 O ATOM 0 H GLY A 33 -2.458 1.668 3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.148 -0.529 2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.699 1.164 2.380 1.00 0.00 H new ATOM 524 N SER A 34 0.822 -0.648 4.008 1.00 0.00 N ATOM 525 CA SER A 34 1.759 -0.952 5.051 1.00 0.00 C ATOM 526 C SER A 34 3.131 -1.212 4.444 1.00 0.00 C ATOM 527 O SER A 34 3.250 -1.429 3.233 1.00 0.00 O ATOM 528 CB SER A 34 1.269 -2.176 5.830 1.00 0.00 C ATOM 529 OG SER A 34 -0.025 -1.940 6.380 1.00 0.00 O ATOM 0 H SER A 34 1.016 -1.117 3.123 1.00 0.00 H new ATOM 0 HA SER A 34 1.839 -0.109 5.737 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.236 -3.043 5.171 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.972 -2.410 6.630 1.00 0.00 H new ATOM 0 HG SER A 34 -0.321 -2.734 6.872 1.00 0.00 H new ATOM 535 N CYS A 35 4.147 -1.189 5.259 1.00 0.00 N ATOM 536 CA CYS A 35 5.480 -1.411 4.777 1.00 0.00 C ATOM 537 C CYS A 35 5.910 -2.798 5.209 1.00 0.00 C ATOM 538 O CYS A 35 6.073 -3.065 6.403 1.00 0.00 O ATOM 539 CB CYS A 35 6.434 -0.342 5.325 1.00 0.00 C ATOM 540 SG CYS A 35 8.048 -0.293 4.495 1.00 0.00 S ATOM 0 H CYS A 35 4.077 -1.018 6.262 1.00 0.00 H new ATOM 0 HA CYS A 35 5.506 -1.340 3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.960 0.635 5.232 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.590 -0.520 6.389 1.00 0.00 H new ATOM 545 N SER A 36 6.030 -3.686 4.271 1.00 0.00 N ATOM 546 CA SER A 36 6.373 -5.039 4.566 1.00 0.00 C ATOM 547 C SER A 36 7.725 -5.341 3.965 1.00 0.00 C ATOM 548 O SER A 36 7.875 -5.370 2.742 1.00 0.00 O ATOM 549 CB SER A 36 5.285 -5.986 4.022 1.00 0.00 C ATOM 550 OG SER A 36 5.500 -7.340 4.410 1.00 0.00 O ATOM 0 H SER A 36 5.892 -3.491 3.279 1.00 0.00 H new ATOM 0 HA SER A 36 6.430 -5.190 5.644 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.309 -5.659 4.381 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.262 -5.922 2.934 1.00 0.00 H new ATOM 0 HG SER A 36 4.786 -7.903 4.044 1.00 0.00 H new ATOM 556 N HIS A 37 8.722 -5.452 4.836 1.00 0.00 N ATOM 557 CA HIS A 37 10.108 -5.797 4.477 1.00 0.00 C ATOM 558 C HIS A 37 10.741 -4.762 3.555 1.00 0.00 C ATOM 559 O HIS A 37 11.691 -5.054 2.838 1.00 0.00 O ATOM 560 CB HIS A 37 10.189 -7.204 3.857 1.00 0.00 C ATOM 561 CG HIS A 37 9.708 -8.295 4.767 1.00 0.00 C ATOM 562 ND1 HIS A 37 8.590 -9.058 4.523 1.00 0.00 N ATOM 563 CD2 HIS A 37 10.221 -8.748 5.935 1.00 0.00 C ATOM 564 CE1 HIS A 37 8.449 -9.932 5.522 1.00 0.00 C ATOM 565 NE2 HIS A 37 9.420 -9.788 6.415 1.00 0.00 N ATOM 0 H HIS A 37 8.594 -5.303 5.837 1.00 0.00 H new ATOM 0 HA HIS A 37 10.682 -5.797 5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.599 -7.222 2.941 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.222 -7.408 3.575 1.00 0.00 H new ATOM 0 HD2 HIS A 37 11.108 -8.367 6.419 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.653 -10.658 5.594 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.554 -10.324 7.272 1.00 0.00 H new ATOM 573 N GLY A 38 10.251 -3.545 3.620 1.00 0.00 N ATOM 574 CA GLY A 38 10.784 -2.498 2.787 1.00 0.00 C ATOM 575 C GLY A 38 10.006 -2.317 1.507 1.00 0.00 C ATOM 576 O GLY A 38 10.432 -1.573 0.612 1.00 0.00 O ATOM 0 H GLY A 38 9.490 -3.260 4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.782 -1.561 3.344 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.823 -2.724 2.547 1.00 0.00 H new ATOM 580 N ASP A 39 8.888 -2.992 1.396 1.00 0.00 N ATOM 581 CA ASP A 39 8.028 -2.865 0.226 1.00 0.00 C ATOM 582 C ASP A 39 6.649 -2.372 0.650 1.00 0.00 C ATOM 583 O ASP A 39 6.083 -2.857 1.644 1.00 0.00 O ATOM 584 CB ASP A 39 7.882 -4.206 -0.517 1.00 0.00 C ATOM 585 CG ASP A 39 9.152 -4.741 -1.145 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.891 -5.523 -0.492 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.434 -4.425 -2.321 1.00 0.00 O ATOM 0 H ASP A 39 8.543 -3.642 2.103 1.00 0.00 H new ATOM 0 HA ASP A 39 8.491 -2.147 -0.451 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.501 -4.950 0.182 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.131 -4.089 -1.299 1.00 0.00 H new ATOM 592 N CYS A 40 6.116 -1.411 -0.072 1.00 0.00 N ATOM 593 CA CYS A 40 4.803 -0.852 0.230 1.00 0.00 C ATOM 594 C CYS A 40 3.686 -1.734 -0.301 1.00 0.00 C ATOM 595 O CYS A 40 3.398 -1.736 -1.504 1.00 0.00 O ATOM 596 CB CYS A 40 4.650 0.562 -0.344 1.00 0.00 C ATOM 597 SG CYS A 40 5.708 1.836 0.421 1.00 0.00 S ATOM 0 H CYS A 40 6.572 -0.992 -0.882 1.00 0.00 H new ATOM 0 HA CYS A 40 4.727 -0.803 1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.866 0.528 -1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.609 0.868 -0.239 1.00 0.00 H new ATOM 602 N TYR A 41 3.087 -2.495 0.569 1.00 0.00 N ATOM 603 CA TYR A 41 1.977 -3.337 0.200 1.00 0.00 C ATOM 604 C TYR A 41 0.702 -2.641 0.538 1.00 0.00 C ATOM 605 O TYR A 41 0.557 -2.084 1.634 1.00 0.00 O ATOM 606 CB TYR A 41 2.038 -4.704 0.880 1.00 0.00 C ATOM 607 CG TYR A 41 3.041 -5.656 0.273 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.385 -5.590 0.588 1.00 0.00 C ATOM 609 CD2 TYR A 41 2.627 -6.643 -0.609 1.00 0.00 C ATOM 610 CE1 TYR A 41 5.285 -6.474 0.042 1.00 0.00 C ATOM 611 CE2 TYR A 41 3.523 -7.527 -1.161 1.00 0.00 C ATOM 612 CZ TYR A 41 4.851 -7.437 -0.832 1.00 0.00 C ATOM 613 OH TYR A 41 5.747 -8.322 -1.369 1.00 0.00 O ATOM 0 H TYR A 41 3.351 -2.552 1.553 1.00 0.00 H new ATOM 0 HA TYR A 41 2.029 -3.518 -0.874 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.280 -4.562 1.933 1.00 0.00 H new ATOM 0 HB3 TYR A 41 1.050 -5.162 0.839 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.734 -4.832 1.274 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.581 -6.718 -0.867 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.332 -6.410 0.301 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.183 -8.287 -1.849 1.00 0.00 H new ATOM 0 HH TYR A 41 5.278 -8.940 -1.968 1.00 0.00 H new ATOM 623 N CYS A 42 -0.206 -2.643 -0.376 1.00 0.00 N ATOM 624 CA CYS A 42 -1.448 -1.967 -0.183 1.00 0.00 C ATOM 625 C CYS A 42 -2.587 -2.949 -0.276 1.00 0.00 C ATOM 626 O CYS A 42 -2.712 -3.684 -1.247 1.00 0.00 O ATOM 627 CB CYS A 42 -1.563 -0.793 -1.157 1.00 0.00 C ATOM 628 SG CYS A 42 -0.188 0.410 -0.944 1.00 0.00 S ATOM 0 H CYS A 42 -0.112 -3.111 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.495 -1.537 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.562 -1.168 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.516 -0.286 -1.004 1.00 0.00 H new ATOM 633 N TYR A 43 -3.373 -2.986 0.760 1.00 0.00 N ATOM 634 CA TYR A 43 -4.437 -3.941 0.915 1.00 0.00 C ATOM 635 C TYR A 43 -5.743 -3.376 0.399 1.00 0.00 C ATOM 636 O TYR A 43 -6.220 -2.356 0.884 1.00 0.00 O ATOM 637 CB TYR A 43 -4.540 -4.342 2.399 1.00 0.00 C ATOM 638 CG TYR A 43 -3.278 -5.025 2.922 1.00 0.00 C ATOM 639 CD1 TYR A 43 -3.192 -6.403 2.990 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.168 -4.283 3.325 1.00 0.00 C ATOM 641 CE1 TYR A 43 -2.047 -7.024 3.437 1.00 0.00 C ATOM 642 CE2 TYR A 43 -1.023 -4.898 3.777 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.966 -6.269 3.828 1.00 0.00 C ATOM 644 OH TYR A 43 0.177 -6.893 4.265 1.00 0.00 O ATOM 0 H TYR A 43 -3.292 -2.337 1.542 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.219 -4.832 0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.739 -3.453 2.997 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.390 -5.012 2.530 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -4.037 -7.003 2.687 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.208 -3.205 3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.998 -8.102 3.480 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.175 -4.306 4.089 1.00 0.00 H new ATOM 0 HH TYR A 43 0.847 -6.219 4.503 1.00 0.00 H new ATOM 654 N TYR A 44 -6.290 -4.016 -0.600 1.00 0.00 N ATOM 655 CA TYR A 44 -7.528 -3.586 -1.220 1.00 0.00 C ATOM 656 C TYR A 44 -8.663 -4.535 -0.903 1.00 0.00 C ATOM 657 O TYR A 44 -8.452 -5.633 -0.342 1.00 0.00 O ATOM 658 CB TYR A 44 -7.369 -3.509 -2.742 1.00 0.00 C ATOM 659 CG TYR A 44 -6.336 -2.526 -3.202 1.00 0.00 C ATOM 660 CD1 TYR A 44 -5.026 -2.912 -3.400 1.00 0.00 C ATOM 661 CD2 TYR A 44 -6.670 -1.214 -3.435 1.00 0.00 C ATOM 662 CE1 TYR A 44 -4.079 -2.013 -3.816 1.00 0.00 C ATOM 663 CE2 TYR A 44 -5.731 -0.309 -3.848 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.429 -0.714 -4.038 1.00 0.00 C ATOM 665 OH TYR A 44 -3.478 0.180 -4.467 1.00 0.00 O ATOM 0 H TYR A 44 -5.890 -4.858 -1.014 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.762 -2.600 -0.818 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.107 -4.498 -3.119 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.329 -3.243 -3.184 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.742 -3.939 -3.224 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.691 -0.892 -3.290 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.059 -2.332 -3.968 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.010 0.719 -4.024 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.803 -0.291 -4.999 1.00 0.00 H new ATOM 675 N HIS A 45 -9.856 -4.093 -1.225 1.00 0.00 N ATOM 676 CA HIS A 45 -11.053 -4.890 -1.128 1.00 0.00 C ATOM 677 C HIS A 45 -11.064 -5.991 -2.196 1.00 0.00 C ATOM 678 O HIS A 45 -11.104 -5.717 -3.392 1.00 0.00 O ATOM 679 CB HIS A 45 -12.342 -3.998 -1.196 1.00 0.00 C ATOM 680 CG HIS A 45 -12.509 -3.130 -2.439 1.00 0.00 C ATOM 681 ND1 HIS A 45 -12.099 -1.819 -2.524 1.00 0.00 N ATOM 682 CD2 HIS A 45 -13.068 -3.415 -3.640 1.00 0.00 C ATOM 683 CE1 HIS A 45 -12.407 -1.355 -3.738 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.004 -2.286 -4.463 1.00 0.00 N ATOM 0 H HIS A 45 -10.023 -3.148 -1.569 1.00 0.00 H new ATOM 0 HA HIS A 45 -11.055 -5.378 -0.153 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -13.212 -4.650 -1.117 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.352 -3.347 -0.322 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.497 -4.366 -3.919 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -12.197 -0.353 -4.082 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.346 -2.199 -5.420 1.00 0.00 H new ATOM 692 N CYS A 46 -10.917 -7.209 -1.754 1.00 0.00 N ATOM 693 CA CYS A 46 -11.027 -8.369 -2.615 1.00 0.00 C ATOM 694 C CYS A 46 -12.425 -8.445 -3.213 1.00 0.00 C ATOM 695 O CYS A 46 -13.383 -8.786 -2.481 1.00 0.00 O ATOM 696 CB CYS A 46 -10.750 -9.620 -1.810 1.00 0.00 C ATOM 697 SG CYS A 46 -9.198 -9.534 -0.879 1.00 0.00 S ATOM 698 OXT CYS A 46 -12.590 -8.178 -4.414 1.00 0.00 O ATOM 0 H CYS A 46 -10.716 -7.434 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 46 -10.300 -8.285 -3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.574 -9.789 -1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.717 -10.478 -2.482 1.00 0.00 H new TER 703 CYS A 46