USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 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 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 45 HIS : no HE2:sc= 0.655 K(o=0.65,f=-4.8!) USER MOD Set 2.1: A 37 HIS : no HD1:sc= 0.907 K(o=2,f=-2.4) USER MOD Set 2.2: A 41 TYR OH : rot 49:sc= 1.1 USER MOD Set 3.1: A 21 ASN : amide:sc= -0.132 K(o=-1.9,f=-0.76) USER MOD Set 3.2: A 22 HIS : no HD1:sc= -1.06 K(o=-1.9,f=-0.76) USER MOD Set 3.3: A 25 MET CE :methyl -135:sc= -0.672 (180deg=-2.08) USER MOD Single : A 1 ALA N :NH3+ -114:sc= 0.121 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 169:sc=-0.00633 (180deg=-0.179) USER MOD Single : A 3 HIS : no HE2:sc= 0.0621 K(o=0.062,f=-0.45) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 1.28 (180deg=1.06) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 123:sc= 1.23 USER MOD Single : A 9 LYS NZ :NH3+ 170:sc= -0.0219 (180deg=-0.157) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.206 X(o=-0.21,f=-0.35) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc=-0.00707 (180deg=-0.0892) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0019 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -120:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -13.158 -11.073 6.509 1.00 0.00 N ATOM 2 CA ALA A 1 -12.741 -10.293 5.353 1.00 0.00 C ATOM 3 C ALA A 1 -11.318 -10.664 5.004 1.00 0.00 C ATOM 4 O ALA A 1 -10.566 -11.128 5.873 1.00 0.00 O ATOM 5 CB ALA A 1 -12.848 -8.808 5.650 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.917 -11.728 6.231 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.348 -11.615 6.872 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.508 -10.434 7.251 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.393 -10.512 4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.533 -8.238 4.776 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -13.881 -8.559 5.892 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.207 -8.559 6.496 1.00 0.00 H new ATOM 11 N LYS A 2 -10.934 -10.471 3.768 1.00 0.00 N ATOM 12 CA LYS A 2 -9.597 -10.813 3.319 1.00 0.00 C ATOM 13 C LYS A 2 -8.879 -9.592 2.776 1.00 0.00 C ATOM 14 O LYS A 2 -9.367 -8.930 1.853 1.00 0.00 O ATOM 15 CB LYS A 2 -9.642 -11.924 2.259 1.00 0.00 C ATOM 16 CG LYS A 2 -10.131 -13.273 2.769 1.00 0.00 C ATOM 17 CD LYS A 2 -9.177 -13.849 3.809 1.00 0.00 C ATOM 18 CE LYS A 2 -9.653 -15.197 4.333 1.00 0.00 C ATOM 19 NZ LYS A 2 -9.777 -16.206 3.256 1.00 0.00 N ATOM 0 H LYS A 2 -11.532 -10.075 3.043 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.041 -11.183 4.180 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.290 -11.603 1.444 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.643 -12.049 1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.124 -13.162 3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.225 -13.968 1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.186 -13.960 3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.081 -13.150 4.640 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.954 -15.558 5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.618 -15.073 4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.921 -17.146 3.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.589 -15.970 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.909 -16.212 2.684 1.00 0.00 H new ATOM 33 N HIS A 3 -7.737 -9.297 3.342 1.00 0.00 N ATOM 34 CA HIS A 3 -6.953 -8.159 2.922 1.00 0.00 C ATOM 35 C HIS A 3 -5.948 -8.577 1.860 1.00 0.00 C ATOM 36 O HIS A 3 -5.218 -9.559 2.021 1.00 0.00 O ATOM 37 CB HIS A 3 -6.243 -7.460 4.123 1.00 0.00 C ATOM 38 CG HIS A 3 -5.302 -8.335 4.927 1.00 0.00 C ATOM 39 ND1 HIS A 3 -3.977 -8.555 4.600 1.00 0.00 N ATOM 40 CD2 HIS A 3 -5.527 -9.049 6.054 1.00 0.00 C ATOM 41 CE1 HIS A 3 -3.451 -9.375 5.509 1.00 0.00 C ATOM 42 NE2 HIS A 3 -4.352 -9.709 6.419 1.00 0.00 N ATOM 0 H HIS A 3 -7.324 -9.835 4.104 1.00 0.00 H new ATOM 0 HA HIS A 3 -7.636 -7.427 2.491 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.681 -6.607 3.743 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -7.006 -7.066 4.794 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -3.486 -8.157 3.799 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.465 -9.100 6.586 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.428 -9.720 5.504 1.00 0.00 H new ATOM 50 N CYS A 4 -5.937 -7.874 0.785 1.00 0.00 N ATOM 51 CA CYS A 4 -5.016 -8.130 -0.288 1.00 0.00 C ATOM 52 C CYS A 4 -4.239 -6.892 -0.627 1.00 0.00 C ATOM 53 O CYS A 4 -4.809 -5.876 -1.026 1.00 0.00 O ATOM 54 CB CYS A 4 -5.719 -8.706 -1.530 1.00 0.00 C ATOM 55 SG CYS A 4 -6.042 -10.509 -1.460 1.00 0.00 S ATOM 0 H CYS A 4 -6.571 -7.093 0.614 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.315 -8.890 0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.667 -8.186 -1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.108 -8.494 -2.408 1.00 0.00 H new ATOM 60 N GLY A 5 -2.957 -6.956 -0.398 1.00 0.00 N ATOM 61 CA GLY A 5 -2.088 -5.876 -0.727 1.00 0.00 C ATOM 62 C GLY A 5 -1.568 -6.033 -2.115 1.00 0.00 C ATOM 63 O GLY A 5 -1.248 -7.153 -2.529 1.00 0.00 O ATOM 0 H GLY A 5 -2.491 -7.761 0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.622 -4.930 -0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.257 -5.841 -0.022 1.00 0.00 H new ATOM 67 N LYS A 6 -1.519 -4.950 -2.855 1.00 0.00 N ATOM 68 CA LYS A 6 -1.006 -4.991 -4.210 1.00 0.00 C ATOM 69 C LYS A 6 0.459 -5.408 -4.216 1.00 0.00 C ATOM 70 O LYS A 6 1.248 -4.971 -3.366 1.00 0.00 O ATOM 71 CB LYS A 6 -1.190 -3.653 -4.949 1.00 0.00 C ATOM 72 CG LYS A 6 -0.458 -2.464 -4.349 1.00 0.00 C ATOM 73 CD LYS A 6 -0.611 -1.240 -5.235 1.00 0.00 C ATOM 74 CE LYS A 6 0.252 -0.091 -4.751 1.00 0.00 C ATOM 75 NZ LYS A 6 0.187 1.070 -5.651 1.00 0.00 N ATOM 0 H LYS A 6 -1.827 -4.029 -2.544 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.590 -5.737 -4.749 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.857 -3.779 -5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.255 -3.421 -4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.851 -2.252 -3.355 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.599 -2.703 -4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.338 -1.495 -6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.656 -0.930 -5.251 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.069 0.207 -3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.286 -0.426 -4.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.891 1.777 -5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.387 0.766 -6.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.763 1.490 -5.608 1.00 0.00 H new ATOM 89 N HIS A 7 0.801 -6.245 -5.151 1.00 0.00 N ATOM 90 CA HIS A 7 2.141 -6.745 -5.269 1.00 0.00 C ATOM 91 C HIS A 7 3.004 -5.663 -5.890 1.00 0.00 C ATOM 92 O HIS A 7 2.698 -5.165 -6.984 1.00 0.00 O ATOM 93 CB HIS A 7 2.141 -8.034 -6.118 1.00 0.00 C ATOM 94 CG HIS A 7 3.483 -8.697 -6.285 1.00 0.00 C ATOM 95 ND1 HIS A 7 3.902 -9.284 -7.458 1.00 0.00 N ATOM 96 CD2 HIS A 7 4.482 -8.898 -5.394 1.00 0.00 C ATOM 97 CE1 HIS A 7 5.110 -9.807 -7.256 1.00 0.00 C ATOM 98 NE2 HIS A 7 5.510 -9.601 -6.014 1.00 0.00 N ATOM 0 H HIS A 7 0.157 -6.602 -5.856 1.00 0.00 H new ATOM 0 HA HIS A 7 2.548 -6.998 -4.290 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.456 -8.749 -5.663 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.746 -7.798 -7.106 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.481 -8.566 -4.366 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.685 -10.329 -8.006 1.00 0.00 H new ATOM 0 HE2 HIS A 7 6.392 -9.897 -5.595 1.00 0.00 H new ATOM 106 N SER A 8 4.050 -5.276 -5.194 1.00 0.00 N ATOM 107 CA SER A 8 4.903 -4.227 -5.651 1.00 0.00 C ATOM 108 C SER A 8 5.862 -4.683 -6.754 1.00 0.00 C ATOM 109 O SER A 8 7.015 -5.085 -6.502 1.00 0.00 O ATOM 110 CB SER A 8 5.632 -3.565 -4.476 1.00 0.00 C ATOM 111 OG SER A 8 6.315 -4.530 -3.680 1.00 0.00 O ATOM 0 H SER A 8 4.324 -5.684 -4.300 1.00 0.00 H new ATOM 0 HA SER A 8 4.268 -3.470 -6.112 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.345 -2.832 -4.854 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.915 -3.023 -3.859 1.00 0.00 H new ATOM 0 HG SER A 8 7.267 -4.302 -3.634 1.00 0.00 H new ATOM 117 N LYS A 9 5.341 -4.716 -7.958 1.00 0.00 N ATOM 118 CA LYS A 9 6.134 -4.962 -9.135 1.00 0.00 C ATOM 119 C LYS A 9 6.784 -3.651 -9.495 1.00 0.00 C ATOM 120 O LYS A 9 7.870 -3.599 -10.070 1.00 0.00 O ATOM 121 CB LYS A 9 5.265 -5.478 -10.279 1.00 0.00 C ATOM 122 CG LYS A 9 4.517 -6.764 -9.939 1.00 0.00 C ATOM 123 CD LYS A 9 3.721 -7.300 -11.121 1.00 0.00 C ATOM 124 CE LYS A 9 4.619 -7.697 -12.294 1.00 0.00 C ATOM 125 NZ LYS A 9 5.626 -8.728 -11.924 1.00 0.00 N ATOM 0 H LYS A 9 4.349 -4.572 -8.147 1.00 0.00 H new ATOM 0 HA LYS A 9 6.886 -5.729 -8.948 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.543 -4.708 -10.553 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.893 -5.652 -11.153 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.230 -7.520 -9.611 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.842 -6.579 -9.103 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.140 -8.165 -10.802 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.010 -6.542 -11.451 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.000 -8.075 -13.108 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.133 -6.812 -12.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.092 -9.083 -12.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.338 -8.307 -11.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.153 -9.516 -11.436 1.00 0.00 H new ATOM 139 N SER A 10 6.090 -2.591 -9.132 1.00 0.00 N ATOM 140 CA SER A 10 6.605 -1.270 -9.198 1.00 0.00 C ATOM 141 C SER A 10 7.540 -1.128 -8.000 1.00 0.00 C ATOM 142 O SER A 10 7.123 -1.315 -6.840 1.00 0.00 O ATOM 143 CB SER A 10 5.442 -0.259 -9.122 1.00 0.00 C ATOM 144 OG SER A 10 5.891 1.086 -9.243 1.00 0.00 O ATOM 0 H SER A 10 5.135 -2.642 -8.778 1.00 0.00 H new ATOM 0 HA SER A 10 7.138 -1.077 -10.129 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.724 -0.473 -9.914 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.918 -0.381 -8.174 1.00 0.00 H new ATOM 0 HG SER A 10 5.123 1.693 -9.191 1.00 0.00 H new ATOM 150 N TRP A 11 8.794 -0.887 -8.274 1.00 0.00 N ATOM 151 CA TRP A 11 9.785 -0.822 -7.242 1.00 0.00 C ATOM 152 C TRP A 11 9.718 0.475 -6.459 1.00 0.00 C ATOM 153 O TRP A 11 9.847 1.583 -7.022 1.00 0.00 O ATOM 154 CB TRP A 11 11.195 -1.045 -7.814 1.00 0.00 C ATOM 155 CG TRP A 11 12.281 -1.003 -6.773 1.00 0.00 C ATOM 156 CD1 TRP A 11 12.587 -1.976 -5.872 1.00 0.00 C ATOM 157 CD2 TRP A 11 13.208 0.067 -6.535 1.00 0.00 C ATOM 158 NE1 TRP A 11 13.635 -1.574 -5.083 1.00 0.00 N ATOM 159 CE2 TRP A 11 14.034 -0.328 -5.470 1.00 0.00 C ATOM 160 CE3 TRP A 11 13.414 1.319 -7.118 1.00 0.00 C ATOM 161 CZ2 TRP A 11 15.048 0.483 -4.977 1.00 0.00 C ATOM 162 CZ3 TRP A 11 14.422 2.123 -6.627 1.00 0.00 C ATOM 163 CH2 TRP A 11 15.227 1.702 -5.567 1.00 0.00 C ATOM 0 H TRP A 11 9.153 -0.731 -9.216 1.00 0.00 H new ATOM 0 HA TRP A 11 9.566 -1.629 -6.543 1.00 0.00 H new ATOM 0 HB2 TRP A 11 11.225 -2.010 -8.319 1.00 0.00 H new ATOM 0 HB3 TRP A 11 11.397 -0.284 -8.568 1.00 0.00 H new ATOM 0 HD1 TRP A 11 12.079 -2.926 -5.790 1.00 0.00 H new ATOM 0 HE1 TRP A 11 14.050 -2.120 -4.328 1.00 0.00 H new ATOM 0 HE3 TRP A 11 12.796 1.652 -7.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 15.673 0.161 -4.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 14.591 3.093 -7.070 1.00 0.00 H new ATOM 0 HH2 TRP A 11 16.008 2.354 -5.206 1.00 0.00 H new ATOM 174 N ASN A 12 9.480 0.331 -5.183 1.00 0.00 N ATOM 175 CA ASN A 12 9.542 1.428 -4.250 1.00 0.00 C ATOM 176 C ASN A 12 10.815 1.305 -3.488 1.00 0.00 C ATOM 177 O ASN A 12 11.084 0.252 -2.899 1.00 0.00 O ATOM 178 CB ASN A 12 8.371 1.448 -3.253 1.00 0.00 C ATOM 179 CG ASN A 12 7.066 1.976 -3.809 1.00 0.00 C ATOM 180 OD1 ASN A 12 6.739 1.806 -4.977 1.00 0.00 O ATOM 181 ND2 ASN A 12 6.320 2.651 -2.972 1.00 0.00 N ATOM 0 H ASN A 12 9.234 -0.562 -4.755 1.00 0.00 H new ATOM 0 HA ASN A 12 9.485 2.354 -4.822 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.209 0.435 -2.886 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.655 2.056 -2.394 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.437 3.054 -3.286 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.621 2.774 -2.005 1.00 0.00 H new ATOM 188 N GLY A 13 11.605 2.349 -3.501 1.00 0.00 N ATOM 189 CA GLY A 13 12.859 2.334 -2.803 1.00 0.00 C ATOM 190 C GLY A 13 12.659 2.279 -1.314 1.00 0.00 C ATOM 191 O GLY A 13 13.403 1.609 -0.596 1.00 0.00 O ATOM 0 H GLY A 13 11.398 3.220 -3.989 1.00 0.00 H new ATOM 0 HA2 GLY A 13 13.446 1.473 -3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 13 13.432 3.225 -3.062 1.00 0.00 H new ATOM 195 N LYS A 14 11.653 2.973 -0.849 1.00 0.00 N ATOM 196 CA LYS A 14 11.320 2.999 0.544 1.00 0.00 C ATOM 197 C LYS A 14 9.884 2.676 0.740 1.00 0.00 C ATOM 198 O LYS A 14 9.116 2.502 -0.216 1.00 0.00 O ATOM 199 CB LYS A 14 11.568 4.366 1.199 1.00 0.00 C ATOM 200 CG LYS A 14 12.994 4.686 1.623 1.00 0.00 C ATOM 201 CD LYS A 14 13.936 4.906 0.462 1.00 0.00 C ATOM 202 CE LYS A 14 13.431 6.023 -0.429 1.00 0.00 C ATOM 203 NZ LYS A 14 14.447 6.483 -1.389 1.00 0.00 N ATOM 0 H LYS A 14 11.039 3.539 -1.435 1.00 0.00 H new ATOM 0 HA LYS A 14 11.969 2.259 1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.241 5.138 0.503 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.929 4.440 2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.986 5.579 2.248 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.373 3.870 2.238 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.930 5.152 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 14 14.031 3.987 -0.116 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.551 5.679 -0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.115 6.862 0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.051 7.247 -1.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.277 6.837 -0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.731 5.691 -2.000 1.00 0.00 H new ATOM 217 N CYS A 15 9.542 2.581 1.965 1.00 0.00 N ATOM 218 CA CYS A 15 8.206 2.411 2.375 1.00 0.00 C ATOM 219 C CYS A 15 7.968 3.230 3.612 1.00 0.00 C ATOM 220 O CYS A 15 8.674 3.074 4.632 1.00 0.00 O ATOM 221 CB CYS A 15 7.864 0.956 2.645 1.00 0.00 C ATOM 222 SG CYS A 15 6.123 0.730 3.131 1.00 0.00 S ATOM 0 H CYS A 15 10.208 2.621 2.737 1.00 0.00 H new ATOM 0 HA CYS A 15 7.560 2.745 1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.068 0.366 1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.511 0.574 3.434 1.00 0.00 H new ATOM 227 N PHE A 16 7.050 4.132 3.517 1.00 0.00 N ATOM 228 CA PHE A 16 6.630 4.910 4.634 1.00 0.00 C ATOM 229 C PHE A 16 5.176 4.623 4.851 1.00 0.00 C ATOM 230 O PHE A 16 4.348 4.948 3.997 1.00 0.00 O ATOM 231 CB PHE A 16 6.900 6.400 4.406 1.00 0.00 C ATOM 232 CG PHE A 16 8.367 6.753 4.384 1.00 0.00 C ATOM 233 CD1 PHE A 16 9.001 7.140 5.544 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.109 6.688 3.214 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.340 7.459 5.547 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.448 7.007 3.212 1.00 0.00 C ATOM 237 CZ PHE A 16 11.065 7.392 4.376 1.00 0.00 C ATOM 0 H PHE A 16 6.563 4.353 2.648 1.00 0.00 H new ATOM 0 HA PHE A 16 7.196 4.644 5.527 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.448 6.702 3.461 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.409 6.974 5.192 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.439 7.194 6.465 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.631 6.384 2.295 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.822 7.761 6.465 1.00 0.00 H new ATOM 0 HE2 PHE A 16 11.014 6.954 2.294 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.116 7.642 4.375 1.00 0.00 H new ATOM 247 N HIS A 17 4.871 3.971 5.964 1.00 0.00 N ATOM 248 CA HIS A 17 3.519 3.495 6.254 1.00 0.00 C ATOM 249 C HIS A 17 2.477 4.606 6.207 1.00 0.00 C ATOM 250 O HIS A 17 1.389 4.409 5.676 1.00 0.00 O ATOM 251 CB HIS A 17 3.442 2.679 7.575 1.00 0.00 C ATOM 252 CG HIS A 17 3.791 3.423 8.845 1.00 0.00 C ATOM 253 ND1 HIS A 17 2.852 3.875 9.746 1.00 0.00 N ATOM 254 CD2 HIS A 17 4.998 3.749 9.373 1.00 0.00 C ATOM 255 CE1 HIS A 17 3.492 4.447 10.766 1.00 0.00 C ATOM 256 NE2 HIS A 17 4.801 4.399 10.592 1.00 0.00 N ATOM 0 H HIS A 17 5.551 3.755 6.693 1.00 0.00 H new ATOM 0 HA HIS A 17 3.270 2.806 5.447 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.430 2.286 7.676 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.109 1.822 7.487 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.957 3.539 8.922 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.005 4.891 11.622 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.519 4.762 11.219 1.00 0.00 H new ATOM 264 N LYS A 18 2.827 5.781 6.711 1.00 0.00 N ATOM 265 CA LYS A 18 1.907 6.905 6.678 1.00 0.00 C ATOM 266 C LYS A 18 1.659 7.333 5.238 1.00 0.00 C ATOM 267 O LYS A 18 0.506 7.511 4.818 1.00 0.00 O ATOM 268 CB LYS A 18 2.438 8.095 7.474 1.00 0.00 C ATOM 269 CG LYS A 18 1.480 9.273 7.475 1.00 0.00 C ATOM 270 CD LYS A 18 2.044 10.484 8.177 1.00 0.00 C ATOM 271 CE LYS A 18 1.067 11.640 8.084 1.00 0.00 C ATOM 272 NZ LYS A 18 1.559 12.852 8.761 1.00 0.00 N ATOM 0 H LYS A 18 3.730 5.978 7.142 1.00 0.00 H new ATOM 0 HA LYS A 18 0.974 6.578 7.136 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.627 7.784 8.502 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.394 8.410 7.055 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.234 9.537 6.446 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.549 8.978 7.960 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.243 10.249 9.223 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.996 10.765 7.727 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.876 11.866 7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.115 11.343 8.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.855 13.612 8.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.717 12.647 9.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.454 13.154 8.325 1.00 0.00 H new ATOM 286 N LYS A 19 2.742 7.459 4.484 1.00 0.00 N ATOM 287 CA LYS A 19 2.680 7.878 3.099 1.00 0.00 C ATOM 288 C LYS A 19 1.870 6.883 2.294 1.00 0.00 C ATOM 289 O LYS A 19 0.958 7.266 1.585 1.00 0.00 O ATOM 290 CB LYS A 19 4.089 8.024 2.520 1.00 0.00 C ATOM 291 CG LYS A 19 4.144 8.570 1.105 1.00 0.00 C ATOM 292 CD LYS A 19 5.580 8.744 0.654 1.00 0.00 C ATOM 293 CE LYS A 19 5.657 9.351 -0.731 1.00 0.00 C ATOM 294 NZ LYS A 19 7.054 9.578 -1.155 1.00 0.00 N ATOM 0 H LYS A 19 3.687 7.272 4.820 1.00 0.00 H new ATOM 0 HA LYS A 19 2.190 8.850 3.046 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.667 8.681 3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.576 7.049 2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.624 7.892 0.428 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.624 9.527 1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.110 9.381 1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.083 7.777 0.657 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.163 8.691 -1.445 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.115 10.297 -0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.064 9.994 -2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.518 10.228 -0.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.565 8.672 -1.168 1.00 0.00 H new ATOM 308 N CYS A 20 2.180 5.604 2.460 1.00 0.00 N ATOM 309 CA CYS A 20 1.469 4.529 1.776 1.00 0.00 C ATOM 310 C CYS A 20 -0.013 4.562 2.097 1.00 0.00 C ATOM 311 O CYS A 20 -0.855 4.415 1.203 1.00 0.00 O ATOM 312 CB CYS A 20 2.047 3.164 2.148 1.00 0.00 C ATOM 313 SG CYS A 20 3.732 2.877 1.545 1.00 0.00 S ATOM 0 H CYS A 20 2.930 5.282 3.071 1.00 0.00 H new ATOM 0 HA CYS A 20 1.598 4.685 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.040 3.063 3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.394 2.386 1.752 1.00 0.00 H new ATOM 318 N ASN A 21 -0.327 4.778 3.363 1.00 0.00 N ATOM 319 CA ASN A 21 -1.698 4.846 3.818 1.00 0.00 C ATOM 320 C ASN A 21 -2.444 5.985 3.151 1.00 0.00 C ATOM 321 O ASN A 21 -3.409 5.754 2.427 1.00 0.00 O ATOM 322 CB ASN A 21 -1.764 4.971 5.349 1.00 0.00 C ATOM 323 CG ASN A 21 -3.183 5.065 5.878 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.833 4.051 6.095 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.656 6.266 6.132 1.00 0.00 N ATOM 0 H ASN A 21 0.364 4.911 4.101 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.188 3.915 3.532 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.271 4.110 5.799 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.207 5.855 5.660 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.592 6.373 6.522 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.086 7.090 5.939 1.00 0.00 H new ATOM 332 N HIS A 22 -1.948 7.200 3.327 1.00 0.00 N ATOM 333 CA HIS A 22 -2.634 8.385 2.803 1.00 0.00 C ATOM 334 C HIS A 22 -2.633 8.432 1.290 1.00 0.00 C ATOM 335 O HIS A 22 -3.583 8.936 0.683 1.00 0.00 O ATOM 336 CB HIS A 22 -2.071 9.691 3.383 1.00 0.00 C ATOM 337 CG HIS A 22 -2.324 9.861 4.850 1.00 0.00 C ATOM 338 ND1 HIS A 22 -3.337 10.634 5.376 1.00 0.00 N ATOM 339 CD2 HIS A 22 -1.670 9.341 5.906 1.00 0.00 C ATOM 340 CE1 HIS A 22 -3.265 10.561 6.707 1.00 0.00 C ATOM 341 NE2 HIS A 22 -2.263 9.781 7.079 1.00 0.00 N ATOM 0 H HIS A 22 -1.080 7.397 3.824 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.670 8.294 3.131 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.996 9.724 3.203 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.509 10.534 2.848 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.816 8.683 5.848 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.933 11.069 7.387 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.984 9.551 8.033 1.00 0.00 H new ATOM 349 N TRP A 23 -1.590 7.910 0.679 1.00 0.00 N ATOM 350 CA TRP A 23 -1.502 7.893 -0.761 1.00 0.00 C ATOM 351 C TRP A 23 -2.501 6.914 -1.338 1.00 0.00 C ATOM 352 O TRP A 23 -3.447 7.311 -2.004 1.00 0.00 O ATOM 353 CB TRP A 23 -0.083 7.549 -1.232 1.00 0.00 C ATOM 354 CG TRP A 23 0.085 7.617 -2.715 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.120 6.577 -3.590 1.00 0.00 C ATOM 356 CD2 TRP A 23 0.227 8.801 -3.495 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.282 7.047 -4.869 1.00 0.00 N ATOM 358 CE2 TRP A 23 0.348 8.407 -4.838 1.00 0.00 C ATOM 359 CE3 TRP A 23 0.262 10.154 -3.184 1.00 0.00 C ATOM 360 CZ2 TRP A 23 0.505 9.323 -5.868 1.00 0.00 C ATOM 361 CZ3 TRP A 23 0.416 11.059 -4.203 1.00 0.00 C ATOM 362 CH2 TRP A 23 0.537 10.643 -5.533 1.00 0.00 C ATOM 0 H TRP A 23 -0.793 7.493 1.159 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.739 8.894 -1.122 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.623 8.234 -0.762 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.171 6.545 -0.891 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.033 5.535 -3.319 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.343 6.470 -5.708 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.170 10.487 -2.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.598 9.002 -6.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.444 12.114 -3.974 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.658 11.383 -6.310 1.00 0.00 H new ATOM 373 N CYS A 24 -2.336 5.654 -1.006 1.00 0.00 N ATOM 374 CA CYS A 24 -3.148 4.598 -1.568 1.00 0.00 C ATOM 375 C CYS A 24 -4.619 4.689 -1.215 1.00 0.00 C ATOM 376 O CYS A 24 -5.471 4.400 -2.064 1.00 0.00 O ATOM 377 CB CYS A 24 -2.559 3.229 -1.257 1.00 0.00 C ATOM 378 SG CYS A 24 -1.106 2.836 -2.287 1.00 0.00 S ATOM 0 H CYS A 24 -1.635 5.332 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.119 4.740 -2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.275 3.191 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.323 2.467 -1.408 1.00 0.00 H new ATOM 383 N MET A 25 -4.934 5.132 0.002 1.00 0.00 N ATOM 384 CA MET A 25 -6.329 5.253 0.434 1.00 0.00 C ATOM 385 C MET A 25 -7.089 6.236 -0.455 1.00 0.00 C ATOM 386 O MET A 25 -8.256 6.019 -0.776 1.00 0.00 O ATOM 387 CB MET A 25 -6.418 5.687 1.897 1.00 0.00 C ATOM 388 CG MET A 25 -7.835 5.768 2.440 1.00 0.00 C ATOM 389 SD MET A 25 -7.897 6.321 4.158 1.00 0.00 S ATOM 390 CE MET A 25 -6.955 5.031 4.973 1.00 0.00 C ATOM 0 H MET A 25 -4.248 5.412 0.703 1.00 0.00 H new ATOM 0 HA MET A 25 -6.790 4.270 0.340 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.847 4.987 2.507 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.944 6.663 2.004 1.00 0.00 H new ATOM 0 HG2 MET A 25 -8.417 6.452 1.822 1.00 0.00 H new ATOM 0 HG3 MET A 25 -8.306 4.788 2.362 1.00 0.00 H new ATOM 0 HE1 MET A 25 -7.475 4.718 5.878 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.849 4.179 4.302 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.968 5.412 5.235 1.00 0.00 H new ATOM 400 N GLU A 26 -6.409 7.275 -0.882 1.00 0.00 N ATOM 401 CA GLU A 26 -7.018 8.274 -1.725 1.00 0.00 C ATOM 402 C GLU A 26 -6.869 7.888 -3.190 1.00 0.00 C ATOM 403 O GLU A 26 -7.851 7.723 -3.905 1.00 0.00 O ATOM 404 CB GLU A 26 -6.359 9.634 -1.496 1.00 0.00 C ATOM 405 CG GLU A 26 -6.988 10.760 -2.291 1.00 0.00 C ATOM 406 CD GLU A 26 -6.242 12.053 -2.161 1.00 0.00 C ATOM 407 OE1 GLU A 26 -5.539 12.449 -3.119 1.00 0.00 O ATOM 408 OE2 GLU A 26 -6.337 12.707 -1.104 1.00 0.00 O ATOM 0 H GLU A 26 -5.429 7.449 -0.657 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.076 8.337 -1.471 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.410 9.878 -0.435 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.303 9.564 -1.756 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -7.031 10.476 -3.342 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -8.016 10.904 -1.957 1.00 0.00 H new ATOM 415 N LYS A 27 -5.632 7.689 -3.598 1.00 0.00 N ATOM 416 CA LYS A 27 -5.280 7.484 -4.990 1.00 0.00 C ATOM 417 C LYS A 27 -5.897 6.228 -5.593 1.00 0.00 C ATOM 418 O LYS A 27 -6.443 6.270 -6.688 1.00 0.00 O ATOM 419 CB LYS A 27 -3.748 7.480 -5.167 1.00 0.00 C ATOM 420 CG LYS A 27 -3.281 7.311 -6.606 1.00 0.00 C ATOM 421 CD LYS A 27 -3.799 8.434 -7.487 1.00 0.00 C ATOM 422 CE LYS A 27 -3.419 8.229 -8.937 1.00 0.00 C ATOM 423 NZ LYS A 27 -1.951 8.199 -9.148 1.00 0.00 N ATOM 0 H LYS A 27 -4.833 7.665 -2.965 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.704 8.324 -5.540 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.347 8.415 -4.775 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.327 6.675 -4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.192 7.293 -6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.627 6.353 -6.993 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.884 8.494 -7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.398 9.385 -7.137 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.852 7.294 -9.292 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.852 9.029 -9.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.747 8.193 -10.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.521 9.040 -8.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.555 7.343 -8.710 1.00 0.00 H new ATOM 437 N GLU A 28 -5.840 5.127 -4.893 1.00 0.00 N ATOM 438 CA GLU A 28 -6.331 3.891 -5.466 1.00 0.00 C ATOM 439 C GLU A 28 -7.470 3.322 -4.672 1.00 0.00 C ATOM 440 O GLU A 28 -7.875 2.182 -4.897 1.00 0.00 O ATOM 441 CB GLU A 28 -5.209 2.880 -5.610 1.00 0.00 C ATOM 442 CG GLU A 28 -4.126 3.318 -6.572 1.00 0.00 C ATOM 443 CD GLU A 28 -3.078 2.277 -6.763 1.00 0.00 C ATOM 444 OE1 GLU A 28 -1.993 2.399 -6.182 1.00 0.00 O ATOM 445 OE2 GLU A 28 -3.319 1.303 -7.526 1.00 0.00 O ATOM 0 H GLU A 28 -5.468 5.054 -3.946 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.714 4.121 -6.460 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.764 2.700 -4.631 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.625 1.932 -5.950 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.576 3.558 -7.536 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.662 4.232 -6.201 1.00 0.00 H new ATOM 452 N ASP A 29 -8.009 4.143 -3.779 1.00 0.00 N ATOM 453 CA ASP A 29 -9.122 3.775 -2.898 1.00 0.00 C ATOM 454 C ASP A 29 -8.802 2.463 -2.167 1.00 0.00 C ATOM 455 O ASP A 29 -9.342 1.390 -2.466 1.00 0.00 O ATOM 456 CB ASP A 29 -10.463 3.705 -3.679 1.00 0.00 C ATOM 457 CG ASP A 29 -11.694 3.586 -2.793 1.00 0.00 C ATOM 458 OD1 ASP A 29 -12.163 2.449 -2.530 1.00 0.00 O ATOM 459 OD2 ASP A 29 -12.239 4.634 -2.363 1.00 0.00 O ATOM 0 H ASP A 29 -7.683 5.100 -3.641 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.247 4.553 -2.145 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.558 4.598 -4.296 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -10.432 2.851 -4.356 1.00 0.00 H new ATOM 464 N ALA A 30 -7.833 2.541 -1.298 1.00 0.00 N ATOM 465 CA ALA A 30 -7.384 1.400 -0.528 1.00 0.00 C ATOM 466 C ALA A 30 -7.888 1.506 0.881 1.00 0.00 C ATOM 467 O ALA A 30 -8.377 2.564 1.293 1.00 0.00 O ATOM 468 CB ALA A 30 -5.861 1.327 -0.525 1.00 0.00 C ATOM 0 H ALA A 30 -7.324 3.402 -1.098 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.779 0.493 -0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.539 0.464 0.058 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.499 1.229 -1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.454 2.236 -0.082 1.00 0.00 H new ATOM 474 N LYS A 31 -7.775 0.433 1.620 1.00 0.00 N ATOM 475 CA LYS A 31 -8.180 0.436 3.004 1.00 0.00 C ATOM 476 C LYS A 31 -7.089 1.073 3.821 1.00 0.00 C ATOM 477 O LYS A 31 -7.352 1.893 4.696 1.00 0.00 O ATOM 478 CB LYS A 31 -8.445 -0.976 3.515 1.00 0.00 C ATOM 479 CG LYS A 31 -9.545 -1.707 2.786 1.00 0.00 C ATOM 480 CD LYS A 31 -9.868 -3.008 3.481 1.00 0.00 C ATOM 481 CE LYS A 31 -11.016 -3.713 2.816 1.00 0.00 C ATOM 482 NZ LYS A 31 -11.470 -4.875 3.599 1.00 0.00 N ATOM 0 H LYS A 31 -7.405 -0.457 1.287 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.109 0.999 3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.526 -1.556 3.436 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.699 -0.924 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.437 -1.082 2.740 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.240 -1.903 1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.990 -3.654 3.475 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.114 -2.814 4.525 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.844 -3.016 2.685 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.715 -4.040 1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.263 -5.336 3.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.687 -5.551 3.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.781 -4.559 4.540 1.00 0.00 H new ATOM 496 N TYR A 32 -5.865 0.694 3.505 1.00 0.00 N ATOM 497 CA TYR A 32 -4.678 1.205 4.146 1.00 0.00 C ATOM 498 C TYR A 32 -3.462 0.756 3.360 1.00 0.00 C ATOM 499 O TYR A 32 -3.555 -0.159 2.538 1.00 0.00 O ATOM 500 CB TYR A 32 -4.568 0.739 5.633 1.00 0.00 C ATOM 501 CG TYR A 32 -4.549 -0.772 5.860 1.00 0.00 C ATOM 502 CD1 TYR A 32 -3.355 -1.483 5.886 1.00 0.00 C ATOM 503 CD2 TYR A 32 -5.726 -1.476 6.059 1.00 0.00 C ATOM 504 CE1 TYR A 32 -3.340 -2.847 6.101 1.00 0.00 C ATOM 505 CE2 TYR A 32 -5.719 -2.837 6.274 1.00 0.00 C ATOM 506 CZ TYR A 32 -4.524 -3.519 6.292 1.00 0.00 C ATOM 507 OH TYR A 32 -4.515 -4.881 6.508 1.00 0.00 O ATOM 0 H TYR A 32 -5.669 0.006 2.778 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.735 2.293 4.159 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.659 1.162 6.060 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.406 1.160 6.188 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.422 -0.959 5.735 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.668 -0.947 6.045 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.403 -3.383 6.119 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.648 -3.366 6.428 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.434 -5.200 6.625 1.00 0.00 H new ATOM 517 N GLY A 33 -2.369 1.417 3.568 1.00 0.00 N ATOM 518 CA GLY A 33 -1.122 1.025 2.984 1.00 0.00 C ATOM 519 C GLY A 33 -0.136 0.794 4.085 1.00 0.00 C ATOM 520 O GLY A 33 -0.120 1.553 5.047 1.00 0.00 O ATOM 0 H GLY A 33 -2.314 2.251 4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.249 0.118 2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.760 1.799 2.307 1.00 0.00 H new ATOM 524 N SER A 34 0.660 -0.228 3.979 1.00 0.00 N ATOM 525 CA SER A 34 1.571 -0.555 5.033 1.00 0.00 C ATOM 526 C SER A 34 2.864 -1.108 4.435 1.00 0.00 C ATOM 527 O SER A 34 2.954 -1.333 3.215 1.00 0.00 O ATOM 528 CB SER A 34 0.906 -1.567 5.995 1.00 0.00 C ATOM 529 OG SER A 34 1.620 -1.689 7.221 1.00 0.00 O ATOM 0 H SER A 34 0.696 -0.850 3.172 1.00 0.00 H new ATOM 0 HA SER A 34 1.821 0.338 5.606 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.117 -1.252 6.201 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.848 -2.542 5.511 1.00 0.00 H new ATOM 0 HG SER A 34 1.166 -2.336 7.801 1.00 0.00 H new ATOM 535 N CYS A 35 3.834 -1.329 5.273 1.00 0.00 N ATOM 536 CA CYS A 35 5.124 -1.792 4.855 1.00 0.00 C ATOM 537 C CYS A 35 5.285 -3.263 5.119 1.00 0.00 C ATOM 538 O CYS A 35 4.935 -3.756 6.192 1.00 0.00 O ATOM 539 CB CYS A 35 6.213 -1.000 5.563 1.00 0.00 C ATOM 540 SG CYS A 35 6.168 0.762 5.157 1.00 0.00 S ATOM 0 H CYS A 35 3.750 -1.191 6.280 1.00 0.00 H new ATOM 0 HA CYS A 35 5.213 -1.637 3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.105 -1.124 6.641 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.187 -1.407 5.292 1.00 0.00 H new ATOM 545 N SER A 36 5.771 -3.958 4.137 1.00 0.00 N ATOM 546 CA SER A 36 6.049 -5.350 4.240 1.00 0.00 C ATOM 547 C SER A 36 7.237 -5.610 3.345 1.00 0.00 C ATOM 548 O SER A 36 7.269 -5.119 2.220 1.00 0.00 O ATOM 549 CB SER A 36 4.814 -6.175 3.810 1.00 0.00 C ATOM 550 OG SER A 36 5.036 -7.576 3.919 1.00 0.00 O ATOM 0 H SER A 36 5.989 -3.561 3.223 1.00 0.00 H new ATOM 0 HA SER A 36 6.274 -5.646 5.265 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.960 -5.896 4.427 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.556 -5.929 2.780 1.00 0.00 H new ATOM 0 HG SER A 36 4.230 -8.058 3.639 1.00 0.00 H new ATOM 556 N HIS A 37 8.260 -6.266 3.885 1.00 0.00 N ATOM 557 CA HIS A 37 9.510 -6.610 3.153 1.00 0.00 C ATOM 558 C HIS A 37 10.350 -5.358 2.845 1.00 0.00 C ATOM 559 O HIS A 37 11.412 -5.452 2.240 1.00 0.00 O ATOM 560 CB HIS A 37 9.231 -7.378 1.823 1.00 0.00 C ATOM 561 CG HIS A 37 8.423 -8.635 1.969 1.00 0.00 C ATOM 562 ND1 HIS A 37 7.175 -8.817 1.405 1.00 0.00 N ATOM 563 CD2 HIS A 37 8.705 -9.781 2.622 1.00 0.00 C ATOM 564 CE1 HIS A 37 6.743 -10.033 1.733 1.00 0.00 C ATOM 565 NE2 HIS A 37 7.636 -10.666 2.477 1.00 0.00 N ATOM 0 H HIS A 37 8.260 -6.585 4.854 1.00 0.00 H new ATOM 0 HA HIS A 37 10.071 -7.266 3.819 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.711 -6.709 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.185 -7.630 1.360 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.614 -9.982 3.170 1.00 0.00 H new ATOM 0 HE1 HIS A 37 5.792 -10.447 1.432 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.559 -11.606 2.864 1.00 0.00 H new ATOM 573 N GLY A 38 9.891 -4.204 3.298 1.00 0.00 N ATOM 574 CA GLY A 38 10.540 -2.950 2.950 1.00 0.00 C ATOM 575 C GLY A 38 9.882 -2.323 1.743 1.00 0.00 C ATOM 576 O GLY A 38 10.341 -1.299 1.217 1.00 0.00 O ATOM 0 H GLY A 38 9.076 -4.108 3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.491 -2.263 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.596 -3.126 2.744 1.00 0.00 H new ATOM 580 N ASP A 39 8.812 -2.942 1.308 1.00 0.00 N ATOM 581 CA ASP A 39 8.029 -2.486 0.182 1.00 0.00 C ATOM 582 C ASP A 39 6.728 -1.926 0.650 1.00 0.00 C ATOM 583 O ASP A 39 6.250 -2.256 1.746 1.00 0.00 O ATOM 584 CB ASP A 39 7.754 -3.610 -0.810 1.00 0.00 C ATOM 585 CG ASP A 39 8.877 -3.883 -1.779 1.00 0.00 C ATOM 586 OD1 ASP A 39 8.716 -3.552 -2.974 1.00 0.00 O ATOM 587 OD2 ASP A 39 9.919 -4.459 -1.386 1.00 0.00 O ATOM 0 H ASP A 39 8.452 -3.796 1.735 1.00 0.00 H new ATOM 0 HA ASP A 39 8.611 -1.714 -0.322 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.542 -4.523 -0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.855 -3.365 -1.376 1.00 0.00 H new ATOM 592 N CYS A 40 6.153 -1.105 -0.174 1.00 0.00 N ATOM 593 CA CYS A 40 4.912 -0.449 0.120 1.00 0.00 C ATOM 594 C CYS A 40 3.765 -1.257 -0.452 1.00 0.00 C ATOM 595 O CYS A 40 3.629 -1.379 -1.677 1.00 0.00 O ATOM 596 CB CYS A 40 4.933 0.961 -0.475 1.00 0.00 C ATOM 597 SG CYS A 40 3.421 1.941 -0.223 1.00 0.00 S ATOM 0 H CYS A 40 6.539 -0.866 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 40 4.776 -0.372 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 40 5.774 1.505 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.119 0.882 -1.546 1.00 0.00 H new ATOM 602 N TYR A 41 2.982 -1.838 0.416 1.00 0.00 N ATOM 603 CA TYR A 41 1.846 -2.631 0.021 1.00 0.00 C ATOM 604 C TYR A 41 0.575 -1.903 0.369 1.00 0.00 C ATOM 605 O TYR A 41 0.382 -1.468 1.506 1.00 0.00 O ATOM 606 CB TYR A 41 1.844 -3.997 0.707 1.00 0.00 C ATOM 607 CG TYR A 41 2.886 -4.986 0.225 1.00 0.00 C ATOM 608 CD1 TYR A 41 4.210 -4.898 0.621 1.00 0.00 C ATOM 609 CD2 TYR A 41 2.521 -6.050 -0.588 1.00 0.00 C ATOM 610 CE1 TYR A 41 5.128 -5.838 0.226 1.00 0.00 C ATOM 611 CE2 TYR A 41 3.444 -6.985 -0.997 1.00 0.00 C ATOM 612 CZ TYR A 41 4.748 -6.873 -0.578 1.00 0.00 C ATOM 613 OH TYR A 41 5.675 -7.813 -0.945 1.00 0.00 O ATOM 0 H TYR A 41 3.114 -1.775 1.425 1.00 0.00 H new ATOM 0 HA TYR A 41 1.910 -2.789 -1.056 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.985 -3.844 1.777 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.859 -4.445 0.576 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.524 -4.078 1.250 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.493 -6.146 -0.906 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.154 -5.759 0.552 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.146 -7.799 -1.641 1.00 0.00 H new ATOM 0 HH TYR A 41 6.156 -8.126 -0.150 1.00 0.00 H new ATOM 623 N CYS A 42 -0.274 -1.757 -0.589 1.00 0.00 N ATOM 624 CA CYS A 42 -1.533 -1.101 -0.382 1.00 0.00 C ATOM 625 C CYS A 42 -2.614 -2.146 -0.355 1.00 0.00 C ATOM 626 O CYS A 42 -2.740 -2.929 -1.290 1.00 0.00 O ATOM 627 CB CYS A 42 -1.740 -0.052 -1.459 1.00 0.00 C ATOM 628 SG CYS A 42 -0.350 1.145 -1.488 1.00 0.00 S ATOM 0 H CYS A 42 -0.121 -2.087 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.558 -0.575 0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.827 -0.537 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.676 0.477 -1.281 1.00 0.00 H new ATOM 633 N TYR A 43 -3.343 -2.184 0.729 1.00 0.00 N ATOM 634 CA TYR A 43 -4.299 -3.225 0.995 1.00 0.00 C ATOM 635 C TYR A 43 -5.707 -2.853 0.611 1.00 0.00 C ATOM 636 O TYR A 43 -6.223 -1.783 0.972 1.00 0.00 O ATOM 637 CB TYR A 43 -4.226 -3.649 2.465 1.00 0.00 C ATOM 638 CG TYR A 43 -2.923 -4.335 2.840 1.00 0.00 C ATOM 639 CD1 TYR A 43 -1.775 -3.604 3.137 1.00 0.00 C ATOM 640 CD2 TYR A 43 -2.847 -5.712 2.895 1.00 0.00 C ATOM 641 CE1 TYR A 43 -0.595 -4.238 3.473 1.00 0.00 C ATOM 642 CE2 TYR A 43 -1.674 -6.348 3.232 1.00 0.00 C ATOM 643 CZ TYR A 43 -0.555 -5.613 3.519 1.00 0.00 C ATOM 644 OH TYR A 43 0.610 -6.258 3.844 1.00 0.00 O ATOM 0 H TYR A 43 -3.288 -1.480 1.465 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.028 -4.070 0.362 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.357 -2.769 3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.056 -4.322 2.681 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.808 -2.525 3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -3.724 -6.301 2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.289 -3.660 3.698 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.636 -7.427 3.270 1.00 0.00 H new ATOM 0 HH TYR A 43 0.462 -7.227 3.831 1.00 0.00 H new ATOM 654 N TYR A 44 -6.304 -3.737 -0.129 1.00 0.00 N ATOM 655 CA TYR A 44 -7.665 -3.645 -0.577 1.00 0.00 C ATOM 656 C TYR A 44 -8.332 -4.926 -0.111 1.00 0.00 C ATOM 657 O TYR A 44 -7.683 -5.754 0.543 1.00 0.00 O ATOM 658 CB TYR A 44 -7.704 -3.608 -2.123 1.00 0.00 C ATOM 659 CG TYR A 44 -6.745 -2.623 -2.756 1.00 0.00 C ATOM 660 CD1 TYR A 44 -7.084 -1.296 -2.934 1.00 0.00 C ATOM 661 CD2 TYR A 44 -5.489 -3.035 -3.173 1.00 0.00 C ATOM 662 CE1 TYR A 44 -6.196 -0.407 -3.505 1.00 0.00 C ATOM 663 CE2 TYR A 44 -4.604 -2.154 -3.741 1.00 0.00 C ATOM 664 CZ TYR A 44 -4.957 -0.847 -3.903 1.00 0.00 C ATOM 665 OH TYR A 44 -4.070 0.023 -4.467 1.00 0.00 O ATOM 0 H TYR A 44 -5.835 -4.583 -0.453 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.154 -2.750 -0.192 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.482 -4.605 -2.503 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.717 -3.364 -2.442 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.058 -0.949 -2.622 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.202 -4.069 -3.048 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -6.474 0.628 -3.638 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.630 -2.495 -4.059 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.842 -0.281 -5.370 1.00 0.00 H new ATOM 675 N HIS A 45 -9.584 -5.103 -0.401 1.00 0.00 N ATOM 676 CA HIS A 45 -10.217 -6.369 -0.107 1.00 0.00 C ATOM 677 C HIS A 45 -10.038 -7.274 -1.325 1.00 0.00 C ATOM 678 O HIS A 45 -10.160 -6.805 -2.459 1.00 0.00 O ATOM 679 CB HIS A 45 -11.708 -6.199 0.219 1.00 0.00 C ATOM 680 CG HIS A 45 -12.335 -7.440 0.784 1.00 0.00 C ATOM 681 ND1 HIS A 45 -13.074 -8.337 0.057 1.00 0.00 N ATOM 682 CD2 HIS A 45 -12.297 -7.927 2.044 1.00 0.00 C ATOM 683 CE1 HIS A 45 -13.455 -9.320 0.872 1.00 0.00 C ATOM 684 NE2 HIS A 45 -13.003 -9.117 2.098 1.00 0.00 N ATOM 0 H HIS A 45 -10.187 -4.404 -0.834 1.00 0.00 H new ATOM 0 HA HIS A 45 -9.752 -6.810 0.775 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -11.827 -5.383 0.932 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.241 -5.911 -0.687 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -13.294 -8.264 -0.936 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.794 -7.461 2.879 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.052 -10.168 0.572 1.00 0.00 H new ATOM 692 N CYS A 46 -9.701 -8.524 -1.082 1.00 0.00 N ATOM 693 CA CYS A 46 -9.484 -9.518 -2.133 1.00 0.00 C ATOM 694 C CYS A 46 -10.757 -9.733 -2.956 1.00 0.00 C ATOM 695 O CYS A 46 -11.689 -10.392 -2.463 1.00 0.00 O ATOM 696 CB CYS A 46 -9.058 -10.841 -1.511 1.00 0.00 C ATOM 697 SG CYS A 46 -7.692 -10.697 -0.319 1.00 0.00 S ATOM 698 OXT CYS A 46 -10.827 -9.261 -4.127 1.00 0.00 O ATOM 0 H CYS A 46 -9.566 -8.891 -0.140 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.700 -9.149 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -9.917 -11.288 -1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -8.761 -11.525 -2.306 1.00 0.00 H new TER 703 CYS A 46