USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 279 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0731 (180deg=0) USER MOD Single : A 2 SER OG : rot 44:sc= 1.12 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= 0.0405! F(o=-1.2,f=0.04!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.00431) USER MOD Single : A 27 GLN : amide:sc= -0.044 X(o=-0.044,f=-0.36) USER MOD Single : A 30 SER OG : rot -43:sc= 0.392 USER MOD Single : A 32 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.59) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -67:sc= 1.18 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 33:sc= 0.706 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.971 2.724 3.888 1.00 0.00 N ATOM 2 CA GLY A 1 28.486 2.736 5.256 1.00 0.00 C ATOM 3 C GLY A 1 28.043 1.365 5.726 1.00 0.00 C ATOM 4 O GLY A 1 28.399 0.350 5.127 1.00 0.00 O ATOM 0 H1 GLY A 1 29.870 3.245 3.834 1.00 0.00 H new ATOM 0 H2 GLY A 1 29.121 1.742 3.581 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.270 3.177 3.267 1.00 0.00 H new ATOM 0 HA2 GLY A 1 29.273 3.106 5.914 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.651 3.432 5.336 1.00 0.00 H new ATOM 8 N SER A 2 27.265 1.333 6.804 1.00 0.00 N ATOM 9 CA SER A 2 26.777 0.075 7.357 1.00 0.00 C ATOM 10 C SER A 2 25.558 -0.421 6.586 1.00 0.00 C ATOM 11 O SER A 2 24.448 0.081 6.767 1.00 0.00 O ATOM 12 CB SER A 2 26.424 0.248 8.836 1.00 0.00 C ATOM 13 OG SER A 2 25.313 1.113 8.998 1.00 0.00 O ATOM 0 H SER A 2 26.959 2.164 7.311 1.00 0.00 H new ATOM 0 HA SER A 2 27.570 -0.667 7.264 1.00 0.00 H new ATOM 0 HB2 SER A 2 26.199 -0.724 9.275 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.283 0.650 9.373 1.00 0.00 H new ATOM 0 HG SER A 2 24.621 0.882 8.344 1.00 0.00 H new ATOM 19 N SER A 3 25.773 -1.411 5.726 1.00 0.00 N ATOM 20 CA SER A 3 24.693 -1.974 4.923 1.00 0.00 C ATOM 21 C SER A 3 23.494 -2.327 5.798 1.00 0.00 C ATOM 22 O SER A 3 22.353 -2.008 5.465 1.00 0.00 O ATOM 23 CB SER A 3 25.179 -3.219 4.178 1.00 0.00 C ATOM 24 OG SER A 3 26.062 -2.870 3.126 1.00 0.00 O ATOM 0 H SER A 3 26.685 -1.840 5.567 1.00 0.00 H new ATOM 0 HA SER A 3 24.383 -1.223 4.197 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.684 -3.889 4.874 1.00 0.00 H new ATOM 0 HB3 SER A 3 24.324 -3.762 3.775 1.00 0.00 H new ATOM 0 HG SER A 3 26.360 -3.682 2.666 1.00 0.00 H new ATOM 30 N GLY A 4 23.761 -2.989 6.919 1.00 0.00 N ATOM 31 CA GLY A 4 22.695 -3.375 7.825 1.00 0.00 C ATOM 32 C GLY A 4 21.450 -3.834 7.092 1.00 0.00 C ATOM 33 O GLY A 4 20.566 -3.031 6.793 1.00 0.00 O ATOM 0 H GLY A 4 24.697 -3.265 7.216 1.00 0.00 H new ATOM 0 HA2 GLY A 4 23.047 -4.176 8.475 1.00 0.00 H new ATOM 0 HA3 GLY A 4 22.444 -2.531 8.467 1.00 0.00 H new ATOM 37 N SER A 5 21.380 -5.129 6.801 1.00 0.00 N ATOM 38 CA SER A 5 20.236 -5.693 6.094 1.00 0.00 C ATOM 39 C SER A 5 18.964 -5.563 6.927 1.00 0.00 C ATOM 40 O SER A 5 18.771 -6.288 7.902 1.00 0.00 O ATOM 41 CB SER A 5 20.491 -7.163 5.758 1.00 0.00 C ATOM 42 OG SER A 5 19.646 -7.601 4.708 1.00 0.00 O ATOM 0 H SER A 5 22.102 -5.807 7.044 1.00 0.00 H new ATOM 0 HA SER A 5 20.102 -5.134 5.168 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.534 -7.298 5.470 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.323 -7.776 6.644 1.00 0.00 H new ATOM 0 HG SER A 5 19.830 -8.543 4.511 1.00 0.00 H new ATOM 48 N SER A 6 18.100 -4.632 6.534 1.00 0.00 N ATOM 49 CA SER A 6 16.848 -4.403 7.246 1.00 0.00 C ATOM 50 C SER A 6 15.718 -5.227 6.636 1.00 0.00 C ATOM 51 O SER A 6 15.103 -6.052 7.309 1.00 0.00 O ATOM 52 CB SER A 6 16.484 -2.917 7.216 1.00 0.00 C ATOM 53 OG SER A 6 17.065 -2.228 8.310 1.00 0.00 O ATOM 0 H SER A 6 18.244 -4.025 5.727 1.00 0.00 H new ATOM 0 HA SER A 6 16.985 -4.716 8.281 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.826 -2.474 6.280 1.00 0.00 H new ATOM 0 HB3 SER A 6 15.400 -2.804 7.245 1.00 0.00 H new ATOM 0 HG SER A 6 16.819 -1.280 8.268 1.00 0.00 H new ATOM 59 N GLY A 7 15.449 -4.994 5.354 1.00 0.00 N ATOM 60 CA GLY A 7 14.394 -5.722 4.674 1.00 0.00 C ATOM 61 C GLY A 7 14.815 -7.124 4.282 1.00 0.00 C ATOM 62 O GLY A 7 15.861 -7.316 3.660 1.00 0.00 O ATOM 0 H GLY A 7 15.943 -4.315 4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 7 13.519 -5.777 5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.096 -5.173 3.781 1.00 0.00 H new ATOM 66 N THR A 8 14.001 -8.109 4.648 1.00 0.00 N ATOM 67 CA THR A 8 14.296 -9.501 4.334 1.00 0.00 C ATOM 68 C THR A 8 13.017 -10.324 4.229 1.00 0.00 C ATOM 69 O THR A 8 12.147 -10.250 5.095 1.00 0.00 O ATOM 70 CB THR A 8 15.215 -10.135 5.396 1.00 0.00 C ATOM 71 OG1 THR A 8 15.549 -11.475 5.019 1.00 0.00 O ATOM 72 CG2 THR A 8 14.541 -10.139 6.760 1.00 0.00 C ATOM 0 H THR A 8 13.132 -7.968 5.163 1.00 0.00 H new ATOM 0 HA THR A 8 14.808 -9.506 3.372 1.00 0.00 H new ATOM 0 HB THR A 8 16.126 -9.539 5.459 1.00 0.00 H new ATOM 0 HG1 THR A 8 16.135 -11.870 5.699 1.00 0.00 H new ATOM 0 HG21 THR A 8 15.208 -10.591 7.494 1.00 0.00 H new ATOM 0 HG22 THR A 8 14.315 -9.115 7.057 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.616 -10.714 6.707 1.00 0.00 H new ATOM 80 N GLY A 9 12.911 -11.110 3.161 1.00 0.00 N ATOM 81 CA GLY A 9 11.734 -11.937 2.963 1.00 0.00 C ATOM 82 C GLY A 9 10.804 -11.376 1.906 1.00 0.00 C ATOM 83 O GLY A 9 10.908 -10.208 1.535 1.00 0.00 O ATOM 0 H GLY A 9 13.618 -11.189 2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.044 -12.941 2.674 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.195 -12.028 3.906 1.00 0.00 H new ATOM 87 N GLU A 10 9.892 -12.213 1.419 1.00 0.00 N ATOM 88 CA GLU A 10 8.942 -11.794 0.396 1.00 0.00 C ATOM 89 C GLU A 10 7.789 -11.007 1.013 1.00 0.00 C ATOM 90 O GLU A 10 6.813 -11.586 1.488 1.00 0.00 O ATOM 91 CB GLU A 10 8.398 -13.011 -0.356 1.00 0.00 C ATOM 92 CG GLU A 10 7.255 -12.682 -1.301 1.00 0.00 C ATOM 93 CD GLU A 10 6.849 -13.864 -2.160 1.00 0.00 C ATOM 94 OE1 GLU A 10 6.061 -14.704 -1.680 1.00 0.00 O ATOM 95 OE2 GLU A 10 7.321 -13.947 -3.313 1.00 0.00 O ATOM 0 H GLU A 10 9.792 -13.184 1.716 1.00 0.00 H new ATOM 0 HA GLU A 10 9.467 -11.146 -0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.208 -13.468 -0.924 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.058 -13.752 0.367 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.395 -12.346 -0.722 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.548 -11.853 -1.945 1.00 0.00 H new ATOM 102 N ASN A 11 7.911 -9.684 1.003 1.00 0.00 N ATOM 103 CA ASN A 11 6.881 -8.817 1.564 1.00 0.00 C ATOM 104 C ASN A 11 6.349 -7.852 0.508 1.00 0.00 C ATOM 105 O ASN A 11 6.743 -6.688 0.440 1.00 0.00 O ATOM 106 CB ASN A 11 7.437 -8.032 2.754 1.00 0.00 C ATOM 107 CG ASN A 11 8.797 -7.427 2.463 1.00 0.00 C ATOM 108 OD1 ASN A 11 9.726 -7.585 3.398 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 9.009 -6.826 1.410 1.00 0.00 N flip ATOM 0 H ASN A 11 8.713 -9.189 0.613 1.00 0.00 H new ATOM 0 HA ASN A 11 6.058 -9.446 1.905 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.739 -7.238 3.020 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.513 -8.693 3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.265 -6.729 0.719 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.929 -6.425 1.228 1.00 0.00 H new ATOM 116 N PRO A 12 5.430 -8.347 -0.335 1.00 0.00 N ATOM 117 CA PRO A 12 4.823 -7.545 -1.402 1.00 0.00 C ATOM 118 C PRO A 12 3.888 -6.470 -0.859 1.00 0.00 C ATOM 119 O PRO A 12 3.379 -5.638 -1.611 1.00 0.00 O ATOM 120 CB PRO A 12 4.036 -8.576 -2.216 1.00 0.00 C ATOM 121 CG PRO A 12 3.741 -9.674 -1.253 1.00 0.00 C ATOM 122 CD PRO A 12 4.913 -9.725 -0.312 1.00 0.00 C ATOM 0 HA PRO A 12 5.571 -7.004 -1.981 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.119 -8.146 -2.619 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.617 -8.939 -3.064 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.815 -9.481 -0.712 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.615 -10.625 -1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.610 -10.024 0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.664 -10.441 -0.644 1.00 0.00 H new ATOM 130 N TYR A 13 3.667 -6.491 0.450 1.00 0.00 N ATOM 131 CA TYR A 13 2.791 -5.519 1.094 1.00 0.00 C ATOM 132 C TYR A 13 3.548 -4.722 2.153 1.00 0.00 C ATOM 133 O TYR A 13 3.639 -5.136 3.308 1.00 0.00 O ATOM 134 CB TYR A 13 1.592 -6.223 1.730 1.00 0.00 C ATOM 135 CG TYR A 13 1.009 -7.321 0.869 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.591 -7.065 -0.431 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.876 -8.616 1.357 1.00 0.00 C ATOM 138 CE1 TYR A 13 0.057 -8.065 -1.220 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.344 -9.623 0.574 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.064 -9.342 -0.713 1.00 0.00 C ATOM 141 OH TYR A 13 -0.594 -10.342 -1.496 1.00 0.00 O ATOM 0 H TYR A 13 4.082 -7.171 1.087 1.00 0.00 H new ATOM 0 HA TYR A 13 2.434 -4.828 0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.895 -6.646 2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.817 -5.486 1.938 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.685 -6.067 -0.832 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.194 -8.839 2.365 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.264 -7.848 -2.228 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.248 -10.624 0.968 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.608 -11.181 -0.990 1.00 0.00 H new ATOM 151 N GLU A 14 4.087 -3.576 1.749 1.00 0.00 N ATOM 152 CA GLU A 14 4.835 -2.721 2.663 1.00 0.00 C ATOM 153 C GLU A 14 4.257 -1.309 2.683 1.00 0.00 C ATOM 154 O GLU A 14 4.454 -0.532 1.748 1.00 0.00 O ATOM 155 CB GLU A 14 6.310 -2.674 2.260 1.00 0.00 C ATOM 156 CG GLU A 14 7.204 -2.015 3.297 1.00 0.00 C ATOM 157 CD GLU A 14 8.666 -2.381 3.125 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.957 -3.575 2.904 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.518 -1.472 3.211 1.00 0.00 O ATOM 0 H GLU A 14 4.020 -3.219 0.796 1.00 0.00 H new ATOM 0 HA GLU A 14 4.752 -3.143 3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.662 -3.690 2.082 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.403 -2.135 1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.094 -0.933 3.231 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.875 -2.308 4.294 1.00 0.00 H new ATOM 166 N CYS A 15 3.542 -0.983 3.755 1.00 0.00 N ATOM 167 CA CYS A 15 2.934 0.334 3.898 1.00 0.00 C ATOM 168 C CYS A 15 3.990 1.432 3.819 1.00 0.00 C ATOM 169 O CYS A 15 4.802 1.595 4.731 1.00 0.00 O ATOM 170 CB CYS A 15 2.181 0.429 5.226 1.00 0.00 C ATOM 171 SG CYS A 15 1.217 1.962 5.426 1.00 0.00 S ATOM 0 H CYS A 15 3.370 -1.614 4.538 1.00 0.00 H new ATOM 0 HA CYS A 15 2.230 0.473 3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.508 -0.424 5.312 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.898 0.354 6.044 1.00 0.00 H new ATOM 176 N CYS A 16 3.973 2.184 2.724 1.00 0.00 N ATOM 177 CA CYS A 16 4.929 3.268 2.525 1.00 0.00 C ATOM 178 C CYS A 16 4.636 4.431 3.467 1.00 0.00 C ATOM 179 O CYS A 16 5.552 5.073 3.980 1.00 0.00 O ATOM 180 CB CYS A 16 4.889 3.750 1.073 1.00 0.00 C ATOM 181 SG CYS A 16 6.280 4.833 0.611 1.00 0.00 S ATOM 0 H CYS A 16 3.308 2.063 1.960 1.00 0.00 H new ATOM 0 HA CYS A 16 5.926 2.886 2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.883 2.882 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.954 4.285 0.904 1.00 0.00 H new ATOM 0 HG CYS A 16 6.160 5.187 -0.634 1.00 0.00 H new ATOM 186 N GLU A 17 3.352 4.696 3.691 1.00 0.00 N ATOM 187 CA GLU A 17 2.940 5.783 4.571 1.00 0.00 C ATOM 188 C GLU A 17 3.817 5.836 5.818 1.00 0.00 C ATOM 189 O GLU A 17 4.501 6.829 6.068 1.00 0.00 O ATOM 190 CB GLU A 17 1.473 5.614 4.973 1.00 0.00 C ATOM 191 CG GLU A 17 0.493 6.012 3.882 1.00 0.00 C ATOM 192 CD GLU A 17 0.624 5.154 2.639 1.00 0.00 C ATOM 193 OE1 GLU A 17 0.033 4.054 2.611 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.318 5.583 1.693 1.00 0.00 O ATOM 0 H GLU A 17 2.581 4.173 3.276 1.00 0.00 H new ATOM 0 HA GLU A 17 3.055 6.720 4.027 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.297 4.573 5.245 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.277 6.214 5.862 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.524 5.935 4.267 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.655 7.057 3.617 1.00 0.00 H new ATOM 201 N CYS A 18 3.792 4.761 6.599 1.00 0.00 N ATOM 202 CA CYS A 18 4.583 4.683 7.821 1.00 0.00 C ATOM 203 C CYS A 18 5.841 3.849 7.602 1.00 0.00 C ATOM 204 O CYS A 18 6.920 4.195 8.082 1.00 0.00 O ATOM 205 CB CYS A 18 3.750 4.082 8.955 1.00 0.00 C ATOM 206 SG CYS A 18 3.031 2.454 8.567 1.00 0.00 S ATOM 0 H CYS A 18 3.231 3.931 6.407 1.00 0.00 H new ATOM 0 HA CYS A 18 4.882 5.694 8.096 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.377 3.988 9.842 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.945 4.773 9.205 1.00 0.00 H new ATOM 211 N GLY A 19 5.695 2.747 6.872 1.00 0.00 N ATOM 212 CA GLY A 19 6.827 1.880 6.602 1.00 0.00 C ATOM 213 C GLY A 19 6.699 0.531 7.282 1.00 0.00 C ATOM 214 O GLY A 19 7.689 -0.034 7.749 1.00 0.00 O ATOM 0 H GLY A 19 4.813 2.439 6.463 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.920 1.734 5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.742 2.367 6.938 1.00 0.00 H new ATOM 218 N LYS A 20 5.478 0.012 7.340 1.00 0.00 N ATOM 219 CA LYS A 20 5.223 -1.279 7.968 1.00 0.00 C ATOM 220 C LYS A 20 5.045 -2.370 6.916 1.00 0.00 C ATOM 221 O LYS A 20 5.149 -2.113 5.717 1.00 0.00 O ATOM 222 CB LYS A 20 3.977 -1.201 8.853 1.00 0.00 C ATOM 223 CG LYS A 20 4.266 -0.738 10.270 1.00 0.00 C ATOM 224 CD LYS A 20 3.001 -0.274 10.974 1.00 0.00 C ATOM 225 CE LYS A 20 3.315 0.376 12.313 1.00 0.00 C ATOM 226 NZ LYS A 20 3.797 -0.617 13.312 1.00 0.00 N ATOM 0 H LYS A 20 4.648 0.466 6.959 1.00 0.00 H new ATOM 0 HA LYS A 20 6.085 -1.531 8.586 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.259 -0.520 8.396 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.505 -2.183 8.890 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.720 -1.553 10.835 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.990 0.076 10.247 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.470 0.435 10.340 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.336 -1.124 11.128 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.072 1.148 12.173 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.422 0.871 12.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.000 -0.135 14.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.065 -1.340 13.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.664 -1.071 12.960 1.00 0.00 H new ATOM 240 N VAL A 21 4.775 -3.588 7.374 1.00 0.00 N ATOM 241 CA VAL A 21 4.580 -4.717 6.473 1.00 0.00 C ATOM 242 C VAL A 21 3.374 -5.551 6.889 1.00 0.00 C ATOM 243 O VAL A 21 2.948 -5.513 8.044 1.00 0.00 O ATOM 244 CB VAL A 21 5.826 -5.622 6.429 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.665 -6.703 5.371 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.076 -4.795 6.173 1.00 0.00 C ATOM 0 H VAL A 21 4.686 -3.818 8.364 1.00 0.00 H new ATOM 0 HA VAL A 21 4.406 -4.303 5.480 1.00 0.00 H new ATOM 0 HB VAL A 21 5.933 -6.110 7.398 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.555 -7.332 5.355 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.793 -7.314 5.605 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.531 -6.239 4.394 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.946 -5.450 6.145 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.981 -4.277 5.218 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.198 -4.063 6.972 1.00 0.00 H new ATOM 256 N PHE A 22 2.827 -6.305 5.941 1.00 0.00 N ATOM 257 CA PHE A 22 1.668 -7.149 6.209 1.00 0.00 C ATOM 258 C PHE A 22 1.779 -8.477 5.466 1.00 0.00 C ATOM 259 O PHE A 22 2.432 -8.567 4.426 1.00 0.00 O ATOM 260 CB PHE A 22 0.381 -6.430 5.801 1.00 0.00 C ATOM 261 CG PHE A 22 0.135 -5.162 6.567 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.949 -4.056 6.383 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.911 -5.075 7.472 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.725 -2.888 7.088 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.141 -3.910 8.179 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.322 -2.815 7.985 1.00 0.00 C ATOM 0 H PHE A 22 3.168 -6.349 4.981 1.00 0.00 H new ATOM 0 HA PHE A 22 1.638 -7.353 7.279 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.425 -6.199 4.737 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.464 -7.103 5.947 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.768 -4.107 5.681 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.555 -5.928 7.627 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.368 -2.034 6.937 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.959 -3.856 8.882 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.500 -1.902 8.534 1.00 0.00 H new ATOM 276 N SER A 23 1.137 -9.507 6.008 1.00 0.00 N ATOM 277 CA SER A 23 1.167 -10.832 5.400 1.00 0.00 C ATOM 278 C SER A 23 0.204 -10.910 4.220 1.00 0.00 C ATOM 279 O SER A 23 0.520 -11.494 3.183 1.00 0.00 O ATOM 280 CB SER A 23 0.809 -11.900 6.436 1.00 0.00 C ATOM 281 OG SER A 23 1.930 -12.226 7.240 1.00 0.00 O ATOM 0 H SER A 23 0.590 -9.449 6.867 1.00 0.00 H new ATOM 0 HA SER A 23 2.178 -11.014 5.035 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.003 -11.541 7.068 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.447 -12.795 5.930 1.00 0.00 H new ATOM 0 HG SER A 23 1.675 -12.909 7.895 1.00 0.00 H new ATOM 287 N ARG A 24 -0.974 -10.316 4.385 1.00 0.00 N ATOM 288 CA ARG A 24 -1.985 -10.318 3.334 1.00 0.00 C ATOM 289 C ARG A 24 -2.437 -8.897 3.012 1.00 0.00 C ATOM 290 O ARG A 24 -2.853 -8.150 3.898 1.00 0.00 O ATOM 291 CB ARG A 24 -3.188 -11.164 3.756 1.00 0.00 C ATOM 292 CG ARG A 24 -2.849 -12.626 3.998 1.00 0.00 C ATOM 293 CD ARG A 24 -4.072 -13.416 4.437 1.00 0.00 C ATOM 294 NE ARG A 24 -3.846 -14.857 4.370 1.00 0.00 N ATOM 295 CZ ARG A 24 -4.702 -15.758 4.840 1.00 0.00 C ATOM 296 NH1 ARG A 24 -5.835 -15.368 5.408 1.00 0.00 N ATOM 297 NH2 ARG A 24 -4.425 -17.052 4.742 1.00 0.00 N ATOM 0 H ARG A 24 -1.252 -9.827 5.236 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.541 -10.751 2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.616 -10.743 4.666 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.955 -11.100 2.984 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.441 -13.062 3.086 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.074 -12.699 4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.336 -13.138 5.457 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.920 -13.152 3.805 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.984 -15.190 3.939 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.051 -14.374 5.485 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.490 -16.062 5.768 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.554 -17.356 4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.083 -17.743 5.103 1.00 0.00 H new ATOM 311 N LYS A 25 -2.352 -8.529 1.738 1.00 0.00 N ATOM 312 CA LYS A 25 -2.752 -7.198 1.297 1.00 0.00 C ATOM 313 C LYS A 25 -3.941 -6.691 2.108 1.00 0.00 C ATOM 314 O LYS A 25 -3.941 -5.556 2.584 1.00 0.00 O ATOM 315 CB LYS A 25 -3.108 -7.217 -0.191 1.00 0.00 C ATOM 316 CG LYS A 25 -3.488 -5.854 -0.743 1.00 0.00 C ATOM 317 CD LYS A 25 -3.183 -5.749 -2.228 1.00 0.00 C ATOM 318 CE LYS A 25 -4.347 -6.242 -3.073 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.251 -7.701 -3.353 1.00 0.00 N ATOM 0 H LYS A 25 -2.009 -9.135 0.992 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.911 -6.522 1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.259 -7.604 -0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.936 -7.908 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.550 -5.676 -0.575 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.945 -5.078 -0.203 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.961 -4.713 -2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.292 -6.332 -2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.284 -6.032 -2.558 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.371 -5.693 -4.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.203 -7.855 -4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.394 -8.085 -2.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.088 -8.184 -2.969 1.00 0.00 H new ATOM 333 N ASP A 26 -4.951 -7.540 2.262 1.00 0.00 N ATOM 334 CA ASP A 26 -6.145 -7.179 3.017 1.00 0.00 C ATOM 335 C ASP A 26 -5.774 -6.431 4.294 1.00 0.00 C ATOM 336 O ASP A 26 -6.232 -5.312 4.524 1.00 0.00 O ATOM 337 CB ASP A 26 -6.955 -8.429 3.361 1.00 0.00 C ATOM 338 CG ASP A 26 -7.709 -8.978 2.166 1.00 0.00 C ATOM 339 OD1 ASP A 26 -7.985 -8.198 1.229 1.00 0.00 O ATOM 340 OD2 ASP A 26 -8.022 -10.186 2.166 1.00 0.00 O ATOM 0 H ASP A 26 -4.967 -8.483 1.874 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.753 -6.522 2.395 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.285 -9.197 3.748 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.662 -8.193 4.156 1.00 0.00 H new ATOM 345 N GLN A 27 -4.944 -7.058 5.121 1.00 0.00 N ATOM 346 CA GLN A 27 -4.514 -6.451 6.376 1.00 0.00 C ATOM 347 C GLN A 27 -3.917 -5.069 6.136 1.00 0.00 C ATOM 348 O GLN A 27 -4.010 -4.184 6.988 1.00 0.00 O ATOM 349 CB GLN A 27 -3.490 -7.347 7.075 1.00 0.00 C ATOM 350 CG GLN A 27 -3.943 -8.791 7.219 1.00 0.00 C ATOM 351 CD GLN A 27 -2.947 -9.642 7.982 1.00 0.00 C ATOM 352 OE1 GLN A 27 -2.382 -9.207 8.986 1.00 0.00 O ATOM 353 NE2 GLN A 27 -2.726 -10.863 7.508 1.00 0.00 N ATOM 0 H GLN A 27 -4.556 -7.985 4.945 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.389 -6.342 7.016 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.555 -7.322 6.515 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.279 -6.941 8.064 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.905 -8.817 7.731 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.098 -9.220 6.229 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.217 -11.182 6.673 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.066 -11.481 7.979 1.00 0.00 H new ATOM 362 N LEU A 28 -3.304 -4.889 4.971 1.00 0.00 N ATOM 363 CA LEU A 28 -2.691 -3.613 4.618 1.00 0.00 C ATOM 364 C LEU A 28 -3.754 -2.572 4.283 1.00 0.00 C ATOM 365 O LEU A 28 -3.749 -1.466 4.825 1.00 0.00 O ATOM 366 CB LEU A 28 -1.743 -3.791 3.431 1.00 0.00 C ATOM 367 CG LEU A 28 -0.883 -2.579 3.071 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.419 -2.596 3.856 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.605 -2.547 1.575 1.00 0.00 C ATOM 0 H LEU A 28 -3.218 -5.610 4.255 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.123 -3.261 5.479 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.081 -4.631 3.643 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.334 -4.064 2.557 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.433 -1.676 3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.018 -1.726 3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.201 -2.570 4.924 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.973 -3.505 3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.008 -1.678 1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.076 -3.455 1.284 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.548 -2.486 1.031 1.00 0.00 H new ATOM 381 N VAL A 29 -4.667 -2.934 3.387 1.00 0.00 N ATOM 382 CA VAL A 29 -5.739 -2.033 2.982 1.00 0.00 C ATOM 383 C VAL A 29 -6.445 -1.437 4.195 1.00 0.00 C ATOM 384 O VAL A 29 -6.631 -0.224 4.284 1.00 0.00 O ATOM 385 CB VAL A 29 -6.777 -2.755 2.101 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.909 -1.811 1.727 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.114 -3.326 0.857 1.00 0.00 C ATOM 0 H VAL A 29 -4.685 -3.845 2.928 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.277 -1.232 2.405 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.200 -3.582 2.671 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.632 -2.338 1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.400 -1.455 2.633 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.507 -0.961 1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.861 -3.832 0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.662 -2.518 0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.342 -4.038 1.150 1.00 0.00 H new ATOM 397 N SER A 30 -6.836 -2.300 5.128 1.00 0.00 N ATOM 398 CA SER A 30 -7.524 -1.860 6.336 1.00 0.00 C ATOM 399 C SER A 30 -6.673 -0.860 7.113 1.00 0.00 C ATOM 400 O SER A 30 -7.183 0.127 7.643 1.00 0.00 O ATOM 401 CB SER A 30 -7.859 -3.060 7.223 1.00 0.00 C ATOM 402 OG SER A 30 -6.691 -3.595 7.820 1.00 0.00 O ATOM 0 H SER A 30 -6.688 -3.308 5.070 1.00 0.00 H new ATOM 0 HA SER A 30 -8.450 -1.368 6.038 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.562 -2.757 7.999 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.352 -3.829 6.629 1.00 0.00 H new ATOM 0 HG SER A 30 -5.975 -3.642 7.153 1.00 0.00 H new ATOM 408 N HIS A 31 -5.372 -1.123 7.176 1.00 0.00 N ATOM 409 CA HIS A 31 -4.448 -0.247 7.887 1.00 0.00 C ATOM 410 C HIS A 31 -4.306 1.091 7.169 1.00 0.00 C ATOM 411 O HIS A 31 -4.642 2.139 7.718 1.00 0.00 O ATOM 412 CB HIS A 31 -3.079 -0.915 8.021 1.00 0.00 C ATOM 413 CG HIS A 31 -1.989 0.028 8.428 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.901 0.576 9.691 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.937 0.519 7.732 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.843 1.364 9.753 1.00 0.00 C ATOM 417 NE2 HIS A 31 -0.240 1.347 8.578 1.00 0.00 N ATOM 0 H HIS A 31 -4.934 -1.936 6.743 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.853 -0.064 8.882 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.146 -1.718 8.755 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.814 -1.375 7.069 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.551 0.400 10.457 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.691 0.301 6.703 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.525 1.927 10.618 1.00 0.00 H new ATOM 425 N GLN A 32 -3.805 1.046 5.938 1.00 0.00 N ATOM 426 CA GLN A 32 -3.618 2.256 5.146 1.00 0.00 C ATOM 427 C GLN A 32 -4.720 3.270 5.432 1.00 0.00 C ATOM 428 O GLN A 32 -4.449 4.445 5.682 1.00 0.00 O ATOM 429 CB GLN A 32 -3.595 1.916 3.655 1.00 0.00 C ATOM 430 CG GLN A 32 -2.398 1.076 3.240 1.00 0.00 C ATOM 431 CD GLN A 32 -2.339 0.843 1.743 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.363 0.862 1.060 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.136 0.621 1.226 1.00 0.00 N ATOM 0 H GLN A 32 -3.522 0.186 5.468 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.662 2.699 5.425 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.510 1.381 3.399 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.595 2.842 3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.482 1.571 3.563 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.439 0.115 3.752 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.314 0.614 1.830 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.034 0.457 0.224 1.00 0.00 H new ATOM 442 N LYS A 33 -5.966 2.809 5.393 1.00 0.00 N ATOM 443 CA LYS A 33 -7.111 3.675 5.649 1.00 0.00 C ATOM 444 C LYS A 33 -6.786 4.703 6.728 1.00 0.00 C ATOM 445 O LYS A 33 -7.029 5.898 6.555 1.00 0.00 O ATOM 446 CB LYS A 33 -8.322 2.841 6.072 1.00 0.00 C ATOM 447 CG LYS A 33 -9.028 2.161 4.912 1.00 0.00 C ATOM 448 CD LYS A 33 -10.412 1.674 5.309 1.00 0.00 C ATOM 449 CE LYS A 33 -10.368 0.254 5.852 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.666 -0.146 6.463 1.00 0.00 N ATOM 0 H LYS A 33 -6.208 1.840 5.186 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.347 4.206 4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.999 2.082 6.785 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.032 3.484 6.592 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.112 2.857 4.078 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.430 1.318 4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.831 2.340 6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -11.075 1.714 4.445 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.118 -0.436 5.046 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.576 0.174 6.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.596 -1.120 6.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.892 0.497 7.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.418 -0.094 5.746 1.00 0.00 H new ATOM 464 N THR A 34 -6.233 4.231 7.841 1.00 0.00 N ATOM 465 CA THR A 34 -5.874 5.109 8.947 1.00 0.00 C ATOM 466 C THR A 34 -5.145 6.352 8.449 1.00 0.00 C ATOM 467 O THR A 34 -5.443 7.470 8.872 1.00 0.00 O ATOM 468 CB THR A 34 -4.984 4.384 9.974 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.776 3.939 9.348 1.00 0.00 O ATOM 470 CG2 THR A 34 -5.715 3.195 10.579 1.00 0.00 C ATOM 0 H THR A 34 -6.024 3.245 8.000 1.00 0.00 H new ATOM 0 HA THR A 34 -6.805 5.406 9.429 1.00 0.00 H new ATOM 0 HB THR A 34 -4.742 5.086 10.772 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.985 3.238 8.695 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.067 2.699 11.301 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.619 3.540 11.080 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.983 2.493 9.790 1.00 0.00 H new ATOM 478 N HIS A 35 -4.189 6.150 7.548 1.00 0.00 N ATOM 479 CA HIS A 35 -3.418 7.256 6.991 1.00 0.00 C ATOM 480 C HIS A 35 -4.286 8.119 6.080 1.00 0.00 C ATOM 481 O HIS A 35 -5.413 7.751 5.750 1.00 0.00 O ATOM 482 CB HIS A 35 -2.214 6.725 6.213 1.00 0.00 C ATOM 483 CG HIS A 35 -1.273 5.912 7.048 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.565 6.434 8.110 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.926 4.605 6.973 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.177 5.485 8.651 1.00 0.00 C ATOM 487 NE2 HIS A 35 -0.024 4.365 7.980 1.00 0.00 N ATOM 0 H HIS A 35 -3.930 5.231 7.188 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.064 7.872 7.818 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.569 6.115 5.382 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.671 7.566 5.782 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.608 7.402 8.428 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.291 3.886 6.255 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.836 5.604 9.498 1.00 0.00 H new ATOM 495 N SER A 36 -3.754 9.269 5.679 1.00 0.00 N ATOM 496 CA SER A 36 -4.482 10.187 4.810 1.00 0.00 C ATOM 497 C SER A 36 -3.929 10.143 3.389 1.00 0.00 C ATOM 498 O SER A 36 -2.933 9.474 3.118 1.00 0.00 O ATOM 499 CB SER A 36 -4.401 11.613 5.357 1.00 0.00 C ATOM 500 OG SER A 36 -3.054 12.031 5.494 1.00 0.00 O ATOM 0 H SER A 36 -2.821 9.588 5.942 1.00 0.00 H new ATOM 0 HA SER A 36 -5.526 9.874 4.785 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.930 12.293 4.689 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.901 11.664 6.324 1.00 0.00 H new ATOM 0 HG SER A 36 -3.029 12.946 5.844 1.00 0.00 H new ATOM 506 N GLY A 37 -4.585 10.863 2.483 1.00 0.00 N ATOM 507 CA GLY A 37 -4.145 10.893 1.100 1.00 0.00 C ATOM 508 C GLY A 37 -2.757 11.481 0.946 1.00 0.00 C ATOM 509 O GLY A 37 -2.411 12.454 1.614 1.00 0.00 O ATOM 0 H GLY A 37 -5.412 11.425 2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.154 9.880 0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.851 11.477 0.510 1.00 0.00 H new ATOM 513 N GLN A 38 -1.959 10.887 0.063 1.00 0.00 N ATOM 514 CA GLN A 38 -0.600 11.357 -0.174 1.00 0.00 C ATOM 515 C GLN A 38 -0.372 11.639 -1.656 1.00 0.00 C ATOM 516 O GLN A 38 -0.651 10.796 -2.508 1.00 0.00 O ATOM 517 CB GLN A 38 0.414 10.324 0.322 1.00 0.00 C ATOM 518 CG GLN A 38 1.826 10.871 0.450 1.00 0.00 C ATOM 519 CD GLN A 38 2.739 9.951 1.238 1.00 0.00 C ATOM 520 OE1 GLN A 38 3.163 8.907 0.743 1.00 0.00 O ATOM 521 NE2 GLN A 38 3.045 10.336 2.471 1.00 0.00 N ATOM 0 H GLN A 38 -2.231 10.080 -0.499 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.462 12.286 0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.090 9.946 1.292 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.422 9.477 -0.364 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.243 11.026 -0.545 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.791 11.846 0.936 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.670 11.210 2.840 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.655 9.758 3.049 1.00 0.00 H new ATOM 530 N SER A 39 0.135 12.831 -1.955 1.00 0.00 N ATOM 531 CA SER A 39 0.396 13.225 -3.334 1.00 0.00 C ATOM 532 C SER A 39 1.796 12.798 -3.766 1.00 0.00 C ATOM 533 O SER A 39 1.955 11.951 -4.644 1.00 0.00 O ATOM 534 CB SER A 39 0.241 14.739 -3.492 1.00 0.00 C ATOM 535 OG SER A 39 -0.081 15.083 -4.828 1.00 0.00 O ATOM 0 H SER A 39 0.373 13.540 -1.261 1.00 0.00 H new ATOM 0 HA SER A 39 -0.331 12.724 -3.973 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.540 15.099 -2.822 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.166 15.235 -3.199 1.00 0.00 H new ATOM 0 HG SER A 39 -0.176 16.056 -4.902 1.00 0.00 H new ATOM 541 N GLY A 40 2.808 13.392 -3.141 1.00 0.00 N ATOM 542 CA GLY A 40 4.181 13.061 -3.473 1.00 0.00 C ATOM 543 C GLY A 40 5.005 12.708 -2.251 1.00 0.00 C ATOM 544 O GLY A 40 4.807 13.253 -1.164 1.00 0.00 O ATOM 0 H GLY A 40 2.701 14.096 -2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.191 12.222 -4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.641 13.906 -3.986 1.00 0.00 H new ATOM 548 N PRO A 41 5.954 11.775 -2.420 1.00 0.00 N ATOM 549 CA PRO A 41 6.828 11.329 -1.331 1.00 0.00 C ATOM 550 C PRO A 41 7.824 12.405 -0.910 1.00 0.00 C ATOM 551 O PRO A 41 8.586 12.915 -1.731 1.00 0.00 O ATOM 552 CB PRO A 41 7.562 10.129 -1.935 1.00 0.00 C ATOM 553 CG PRO A 41 7.539 10.371 -3.405 1.00 0.00 C ATOM 554 CD PRO A 41 6.245 11.084 -3.687 1.00 0.00 C ATOM 0 HA PRO A 41 6.266 11.092 -0.428 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.584 10.061 -1.561 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.066 9.192 -1.680 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.392 10.974 -3.715 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.595 9.432 -3.956 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.345 11.787 -4.514 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.452 10.386 -3.956 1.00 0.00 H new ATOM 562 N SER A 42 7.812 12.745 0.375 1.00 0.00 N ATOM 563 CA SER A 42 8.712 13.763 0.905 1.00 0.00 C ATOM 564 C SER A 42 10.119 13.591 0.341 1.00 0.00 C ATOM 565 O SER A 42 10.821 12.636 0.675 1.00 0.00 O ATOM 566 CB SER A 42 8.750 13.694 2.433 1.00 0.00 C ATOM 567 OG SER A 42 9.222 12.433 2.875 1.00 0.00 O ATOM 0 H SER A 42 7.189 12.331 1.068 1.00 0.00 H new ATOM 0 HA SER A 42 8.335 14.740 0.602 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.395 14.483 2.820 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.752 13.873 2.833 1.00 0.00 H new ATOM 0 HG SER A 42 9.879 12.087 2.235 1.00 0.00 H new ATOM 573 N SER A 43 10.524 14.522 -0.516 1.00 0.00 N ATOM 574 CA SER A 43 11.846 14.472 -1.130 1.00 0.00 C ATOM 575 C SER A 43 12.650 15.724 -0.791 1.00 0.00 C ATOM 576 O SER A 43 12.096 16.732 -0.356 1.00 0.00 O ATOM 577 CB SER A 43 11.721 14.328 -2.648 1.00 0.00 C ATOM 578 OG SER A 43 11.129 15.480 -3.223 1.00 0.00 O ATOM 0 H SER A 43 9.956 15.320 -0.801 1.00 0.00 H new ATOM 0 HA SER A 43 12.372 13.604 -0.732 1.00 0.00 H new ATOM 0 HB2 SER A 43 12.707 14.166 -3.083 1.00 0.00 H new ATOM 0 HB3 SER A 43 11.120 13.450 -2.885 1.00 0.00 H new ATOM 0 HG SER A 43 11.062 15.363 -4.194 1.00 0.00 H new ATOM 584 N GLY A 44 13.962 15.650 -0.995 1.00 0.00 N ATOM 585 CA GLY A 44 14.822 16.782 -0.706 1.00 0.00 C ATOM 586 C GLY A 44 16.285 16.394 -0.628 1.00 0.00 C ATOM 587 O GLY A 44 16.637 15.548 0.193 1.00 0.00 O ATOM 0 H GLY A 44 14.444 14.826 -1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 44 14.691 17.540 -1.478 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.518 17.233 0.239 1.00 0.00 H new TER 591 GLY A 44 HETATM 592 ZN ZN A 201 1.057 2.622 7.532 1.00 0.00 ZN