USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 304 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 123 HIS HE2 : A 123 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 127 HIS HE2 : A 127 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 SER OG : rot 180:sc= 0 USER MOD Single : A 100 THR OG1 : rot 180:sc= 0 USER MOD Single : A 102 GLN : amide:sc= -0.0866 K(o=-0.087,f=-1.5!) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.0231 X(o=-0.023,f=-0.023) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot -150:sc= -0.0287 USER MOD Single : A 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -0.14 X(o=-0.14,f=0) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN : amide:sc= -0.887 K(o=-0.89,f=-1.5!) USER MOD Single : A 128 THR OG1 : rot -52:sc= 0.921 USER MOD Single : A 131 LYS NZ :NH3+ 157:sc= -0.169 (180deg=-0.8) USER MOD Single : A 132 SER OG : rot 180:sc= 0 USER MOD Single : A 135 SER OG : rot -56:sc= 0.00121 USER MOD Single : A 136 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 93 14.806 -22.222 -17.998 1.00 0.00 N ATOM 2 CA GLY A 93 15.848 -22.485 -18.974 1.00 0.00 C ATOM 3 C GLY A 93 15.960 -21.387 -20.013 1.00 0.00 C ATOM 4 O GLY A 93 16.361 -20.266 -19.700 1.00 0.00 O ATOM 0 HA2 GLY A 93 16.803 -22.594 -18.461 1.00 0.00 H new ATOM 0 HA3 GLY A 93 15.644 -23.433 -19.472 1.00 0.00 H new ATOM 8 N SER A 94 15.605 -21.709 -21.253 1.00 0.00 N ATOM 9 CA SER A 94 15.673 -20.742 -22.343 1.00 0.00 C ATOM 10 C SER A 94 15.139 -19.384 -21.898 1.00 0.00 C ATOM 11 O SER A 94 15.831 -18.370 -21.996 1.00 0.00 O ATOM 12 CB SER A 94 14.878 -21.245 -23.549 1.00 0.00 C ATOM 13 OG SER A 94 15.654 -22.131 -24.337 1.00 0.00 O ATOM 0 H SER A 94 15.268 -22.631 -21.528 1.00 0.00 H new ATOM 0 HA SER A 94 16.718 -20.626 -22.629 1.00 0.00 H new ATOM 0 HB2 SER A 94 13.975 -21.752 -23.208 1.00 0.00 H new ATOM 0 HB3 SER A 94 14.558 -20.398 -24.156 1.00 0.00 H new ATOM 0 HG SER A 94 15.123 -22.440 -25.101 1.00 0.00 H new ATOM 19 N SER A 95 13.903 -19.372 -21.409 1.00 0.00 N ATOM 20 CA SER A 95 13.274 -18.138 -20.953 1.00 0.00 C ATOM 21 C SER A 95 13.311 -18.040 -19.431 1.00 0.00 C ATOM 22 O SER A 95 12.408 -18.515 -18.744 1.00 0.00 O ATOM 23 CB SER A 95 11.827 -18.067 -21.444 1.00 0.00 C ATOM 24 OG SER A 95 11.770 -17.710 -22.814 1.00 0.00 O ATOM 0 H SER A 95 13.318 -20.202 -21.318 1.00 0.00 H new ATOM 0 HA SER A 95 13.833 -17.299 -21.368 1.00 0.00 H new ATOM 0 HB2 SER A 95 11.342 -19.032 -21.296 1.00 0.00 H new ATOM 0 HB3 SER A 95 11.274 -17.338 -20.852 1.00 0.00 H new ATOM 0 HG SER A 95 10.835 -17.673 -23.104 1.00 0.00 H new ATOM 30 N GLY A 96 14.366 -17.420 -18.910 1.00 0.00 N ATOM 31 CA GLY A 96 14.503 -17.270 -17.473 1.00 0.00 C ATOM 32 C GLY A 96 15.510 -16.202 -17.095 1.00 0.00 C ATOM 33 O GLY A 96 16.654 -16.508 -16.761 1.00 0.00 O ATOM 0 H GLY A 96 15.128 -17.019 -19.457 1.00 0.00 H new ATOM 0 HA2 GLY A 96 13.533 -17.019 -17.043 1.00 0.00 H new ATOM 0 HA3 GLY A 96 14.808 -18.222 -17.039 1.00 0.00 H new ATOM 37 N SER A 97 15.084 -14.944 -17.149 1.00 0.00 N ATOM 38 CA SER A 97 15.959 -13.826 -16.814 1.00 0.00 C ATOM 39 C SER A 97 15.999 -13.599 -15.306 1.00 0.00 C ATOM 40 O SER A 97 17.071 -13.528 -14.706 1.00 0.00 O ATOM 41 CB SER A 97 15.487 -12.553 -17.520 1.00 0.00 C ATOM 42 OG SER A 97 16.015 -12.472 -18.833 1.00 0.00 O ATOM 0 H SER A 97 14.139 -14.673 -17.421 1.00 0.00 H new ATOM 0 HA SER A 97 16.966 -14.070 -17.153 1.00 0.00 H new ATOM 0 HB2 SER A 97 14.398 -12.539 -17.561 1.00 0.00 H new ATOM 0 HB3 SER A 97 15.796 -11.679 -16.946 1.00 0.00 H new ATOM 0 HG SER A 97 15.697 -11.651 -19.263 1.00 0.00 H new ATOM 48 N SER A 98 14.821 -13.487 -14.700 1.00 0.00 N ATOM 49 CA SER A 98 14.720 -13.265 -13.262 1.00 0.00 C ATOM 50 C SER A 98 14.145 -14.492 -12.562 1.00 0.00 C ATOM 51 O SER A 98 13.335 -15.223 -13.130 1.00 0.00 O ATOM 52 CB SER A 98 13.847 -12.043 -12.974 1.00 0.00 C ATOM 53 OG SER A 98 12.476 -12.333 -13.189 1.00 0.00 O ATOM 0 H SER A 98 13.924 -13.546 -15.182 1.00 0.00 H new ATOM 0 HA SER A 98 15.723 -13.085 -12.875 1.00 0.00 H new ATOM 0 HB2 SER A 98 13.996 -11.720 -11.944 1.00 0.00 H new ATOM 0 HB3 SER A 98 14.152 -11.215 -13.615 1.00 0.00 H new ATOM 0 HG SER A 98 11.939 -11.536 -12.996 1.00 0.00 H new ATOM 59 N GLY A 99 14.571 -14.712 -11.321 1.00 0.00 N ATOM 60 CA GLY A 99 14.089 -15.852 -10.563 1.00 0.00 C ATOM 61 C GLY A 99 13.074 -15.458 -9.507 1.00 0.00 C ATOM 62 O GLY A 99 12.252 -14.567 -9.726 1.00 0.00 O ATOM 0 H GLY A 99 15.241 -14.121 -10.828 1.00 0.00 H new ATOM 0 HA2 GLY A 99 13.638 -16.574 -11.245 1.00 0.00 H new ATOM 0 HA3 GLY A 99 14.933 -16.349 -10.084 1.00 0.00 H new ATOM 66 N THR A 100 13.130 -16.124 -8.358 1.00 0.00 N ATOM 67 CA THR A 100 12.207 -15.841 -7.266 1.00 0.00 C ATOM 68 C THR A 100 12.192 -14.354 -6.930 1.00 0.00 C ATOM 69 O THR A 100 12.947 -13.570 -7.504 1.00 0.00 O ATOM 70 CB THR A 100 12.575 -16.638 -6.000 1.00 0.00 C ATOM 71 OG1 THR A 100 13.956 -16.437 -5.678 1.00 0.00 O ATOM 72 CG2 THR A 100 12.305 -18.122 -6.196 1.00 0.00 C ATOM 0 H THR A 100 13.805 -16.863 -8.160 1.00 0.00 H new ATOM 0 HA THR A 100 11.216 -16.144 -7.603 1.00 0.00 H new ATOM 0 HB THR A 100 11.955 -16.278 -5.179 1.00 0.00 H new ATOM 0 HG1 THR A 100 14.181 -16.946 -4.871 1.00 0.00 H new ATOM 0 HG21 THR A 100 12.573 -18.663 -5.289 1.00 0.00 H new ATOM 0 HG22 THR A 100 11.247 -18.274 -6.411 1.00 0.00 H new ATOM 0 HG23 THR A 100 12.901 -18.493 -7.029 1.00 0.00 H new ATOM 80 N GLY A 101 11.327 -13.972 -5.995 1.00 0.00 N ATOM 81 CA GLY A 101 11.231 -12.579 -5.599 1.00 0.00 C ATOM 82 C GLY A 101 10.660 -12.411 -4.205 1.00 0.00 C ATOM 83 O GLY A 101 9.525 -12.805 -3.941 1.00 0.00 O ATOM 0 H GLY A 101 10.692 -14.602 -5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 101 12.220 -12.124 -5.640 1.00 0.00 H new ATOM 0 HA3 GLY A 101 10.604 -12.044 -6.312 1.00 0.00 H new ATOM 87 N GLN A 102 11.451 -11.826 -3.310 1.00 0.00 N ATOM 88 CA GLN A 102 11.018 -11.610 -1.935 1.00 0.00 C ATOM 89 C GLN A 102 11.417 -10.220 -1.451 1.00 0.00 C ATOM 90 O GLN A 102 12.586 -9.962 -1.164 1.00 0.00 O ATOM 91 CB GLN A 102 11.619 -12.675 -1.015 1.00 0.00 C ATOM 92 CG GLN A 102 13.139 -12.693 -1.017 1.00 0.00 C ATOM 93 CD GLN A 102 13.708 -13.962 -0.414 1.00 0.00 C ATOM 94 OE1 GLN A 102 13.028 -14.986 -0.339 1.00 0.00 O ATOM 95 NE2 GLN A 102 14.961 -13.902 0.019 1.00 0.00 N ATOM 0 H GLN A 102 12.394 -11.494 -3.513 1.00 0.00 H new ATOM 0 HA GLN A 102 9.931 -11.687 -1.907 1.00 0.00 H new ATOM 0 HB2 GLN A 102 11.267 -12.505 0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 102 11.252 -13.655 -1.319 1.00 0.00 H new ATOM 0 HG2 GLN A 102 13.498 -12.589 -2.041 1.00 0.00 H new ATOM 0 HG3 GLN A 102 13.510 -11.833 -0.460 1.00 0.00 H new ATOM 0 HE21 GLN A 102 15.488 -13.032 -0.063 1.00 0.00 H new ATOM 0 HE22 GLN A 102 15.397 -14.725 0.434 1.00 0.00 H new ATOM 104 N LYS A 103 10.438 -9.326 -1.363 1.00 0.00 N ATOM 105 CA LYS A 103 10.685 -7.961 -0.913 1.00 0.00 C ATOM 106 C LYS A 103 9.680 -7.551 0.159 1.00 0.00 C ATOM 107 O LYS A 103 8.558 -8.053 0.216 1.00 0.00 O ATOM 108 CB LYS A 103 10.611 -6.991 -2.094 1.00 0.00 C ATOM 109 CG LYS A 103 11.943 -6.781 -2.793 1.00 0.00 C ATOM 110 CD LYS A 103 12.170 -7.813 -3.884 1.00 0.00 C ATOM 111 CE LYS A 103 13.628 -7.856 -4.316 1.00 0.00 C ATOM 112 NZ LYS A 103 13.928 -9.061 -5.139 1.00 0.00 N ATOM 0 H LYS A 103 9.465 -9.522 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 103 11.685 -7.923 -0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.886 -7.366 -2.817 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.240 -6.029 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 103 11.974 -5.781 -3.225 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.751 -6.838 -2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.867 -8.796 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.541 -7.580 -4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.864 -6.958 -4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 103 14.268 -7.850 -3.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 14.931 -9.053 -5.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 13.727 -9.918 -4.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 13.335 -9.054 -5.994 1.00 0.00 H new ATOM 126 N PRO A 104 10.090 -6.616 1.029 1.00 0.00 N ATOM 127 CA PRO A 104 9.240 -6.117 2.113 1.00 0.00 C ATOM 128 C PRO A 104 8.081 -5.269 1.598 1.00 0.00 C ATOM 129 O PRO A 104 7.156 -4.947 2.343 1.00 0.00 O ATOM 130 CB PRO A 104 10.196 -5.263 2.950 1.00 0.00 C ATOM 131 CG PRO A 104 11.259 -4.840 1.996 1.00 0.00 C ATOM 132 CD PRO A 104 11.416 -5.974 1.020 1.00 0.00 C ATOM 0 HA PRO A 104 8.773 -6.929 2.670 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.684 -4.402 3.380 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.613 -5.833 3.780 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.979 -3.920 1.483 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.195 -4.642 2.518 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.682 -5.615 0.026 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.200 -6.665 1.330 1.00 0.00 H new ATOM 140 N PHE A 105 8.139 -4.912 0.319 1.00 0.00 N ATOM 141 CA PHE A 105 7.094 -4.101 -0.296 1.00 0.00 C ATOM 142 C PHE A 105 6.895 -4.489 -1.758 1.00 0.00 C ATOM 143 O PHE A 105 7.708 -4.149 -2.617 1.00 0.00 O ATOM 144 CB PHE A 105 7.445 -2.616 -0.193 1.00 0.00 C ATOM 145 CG PHE A 105 7.841 -2.187 1.191 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.876 -1.867 2.133 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.176 -2.105 1.550 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.238 -1.472 3.407 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.544 -1.711 2.823 1.00 0.00 C ATOM 150 CZ PHE A 105 8.573 -1.395 3.753 1.00 0.00 C ATOM 0 H PHE A 105 8.898 -5.171 -0.311 1.00 0.00 H new ATOM 0 HA PHE A 105 6.163 -4.285 0.240 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.262 -2.396 -0.880 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.588 -2.025 -0.516 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.831 -1.927 1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.939 -2.352 0.827 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.477 -1.224 4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.589 -1.650 3.090 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.857 -1.088 4.749 1.00 0.00 H new ATOM 160 N GLU A 106 5.807 -5.203 -2.032 1.00 0.00 N ATOM 161 CA GLU A 106 5.502 -5.638 -3.390 1.00 0.00 C ATOM 162 C GLU A 106 4.130 -5.134 -3.827 1.00 0.00 C ATOM 163 O GLU A 106 3.175 -5.146 -3.049 1.00 0.00 O ATOM 164 CB GLU A 106 5.550 -7.165 -3.483 1.00 0.00 C ATOM 165 CG GLU A 106 5.690 -7.684 -4.904 1.00 0.00 C ATOM 166 CD GLU A 106 6.075 -9.149 -4.955 1.00 0.00 C ATOM 167 OE1 GLU A 106 7.088 -9.518 -4.324 1.00 0.00 O ATOM 168 OE2 GLU A 106 5.365 -9.927 -5.625 1.00 0.00 O ATOM 0 H GLU A 106 5.123 -5.492 -1.332 1.00 0.00 H new ATOM 0 HA GLU A 106 6.254 -5.217 -4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.387 -7.531 -2.888 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.642 -7.576 -3.043 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.748 -7.541 -5.433 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.443 -7.096 -5.429 1.00 0.00 H new ATOM 175 N CYS A 107 4.039 -4.692 -5.077 1.00 0.00 N ATOM 176 CA CYS A 107 2.785 -4.182 -5.619 1.00 0.00 C ATOM 177 C CYS A 107 1.941 -5.316 -6.194 1.00 0.00 C ATOM 178 O CYS A 107 1.827 -5.465 -7.411 1.00 0.00 O ATOM 179 CB CYS A 107 3.061 -3.137 -6.702 1.00 0.00 C ATOM 180 SG CYS A 107 1.590 -2.196 -7.219 1.00 0.00 S ATOM 0 H CYS A 107 4.819 -4.677 -5.734 1.00 0.00 H new ATOM 0 HA CYS A 107 2.229 -3.715 -4.806 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.815 -2.440 -6.336 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.485 -3.636 -7.574 1.00 0.00 H new ATOM 185 N THR A 108 1.350 -6.113 -5.310 1.00 0.00 N ATOM 186 CA THR A 108 0.517 -7.233 -5.728 1.00 0.00 C ATOM 187 C THR A 108 -0.237 -6.909 -7.013 1.00 0.00 C ATOM 188 O THR A 108 -0.382 -7.760 -7.891 1.00 0.00 O ATOM 189 CB THR A 108 -0.498 -7.618 -4.635 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.314 -8.705 -5.084 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.380 -6.432 -4.273 1.00 0.00 C ATOM 0 H THR A 108 1.433 -6.003 -4.299 1.00 0.00 H new ATOM 0 HA THR A 108 1.187 -8.075 -5.905 1.00 0.00 H new ATOM 0 HB THR A 108 0.057 -7.923 -3.748 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.955 -8.944 -4.383 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.089 -6.728 -3.499 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.759 -5.616 -3.903 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.925 -6.101 -5.157 1.00 0.00 H new ATOM 199 N HIS A 109 -0.714 -5.673 -7.118 1.00 0.00 N ATOM 200 CA HIS A 109 -1.451 -5.235 -8.297 1.00 0.00 C ATOM 201 C HIS A 109 -0.797 -5.759 -9.572 1.00 0.00 C ATOM 202 O HIS A 109 -1.410 -6.507 -10.335 1.00 0.00 O ATOM 203 CB HIS A 109 -1.528 -3.709 -8.340 1.00 0.00 C ATOM 204 CG HIS A 109 -2.301 -3.116 -7.202 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.670 -3.234 -7.080 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.890 -2.399 -6.130 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.067 -2.613 -5.983 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.005 -2.099 -5.388 1.00 0.00 N ATOM 0 H HIS A 109 -0.603 -4.957 -6.400 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.461 -5.640 -8.234 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.517 -3.302 -8.333 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.988 -3.403 -9.280 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.873 -2.116 -5.901 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.086 -2.538 -5.633 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -3.013 -1.566 -4.518 1.00 0.00 H new ATOM 216 N CYS A 110 0.450 -5.361 -9.798 1.00 0.00 N ATOM 217 CA CYS A 110 1.188 -5.788 -10.981 1.00 0.00 C ATOM 218 C CYS A 110 2.334 -6.720 -10.599 1.00 0.00 C ATOM 219 O CYS A 110 2.558 -7.743 -11.245 1.00 0.00 O ATOM 220 CB CYS A 110 1.733 -4.574 -11.734 1.00 0.00 C ATOM 221 SG CYS A 110 2.832 -3.514 -10.741 1.00 0.00 S ATOM 0 H CYS A 110 0.972 -4.743 -9.177 1.00 0.00 H new ATOM 0 HA CYS A 110 0.502 -6.331 -11.631 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.277 -4.919 -12.613 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.895 -3.976 -12.092 1.00 0.00 H new ATOM 226 N GLY A 111 3.058 -6.359 -9.544 1.00 0.00 N ATOM 227 CA GLY A 111 4.172 -7.173 -9.094 1.00 0.00 C ATOM 228 C GLY A 111 5.447 -6.370 -8.928 1.00 0.00 C ATOM 229 O GLY A 111 6.541 -6.932 -8.869 1.00 0.00 O ATOM 0 H GLY A 111 2.893 -5.517 -8.993 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.915 -7.642 -8.144 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.343 -7.977 -9.810 1.00 0.00 H new ATOM 233 N LYS A 112 5.308 -5.050 -8.855 1.00 0.00 N ATOM 234 CA LYS A 112 6.457 -4.167 -8.695 1.00 0.00 C ATOM 235 C LYS A 112 6.968 -4.194 -7.259 1.00 0.00 C ATOM 236 O LYS A 112 6.262 -3.799 -6.331 1.00 0.00 O ATOM 237 CB LYS A 112 6.084 -2.736 -9.089 1.00 0.00 C ATOM 238 CG LYS A 112 7.278 -1.883 -9.484 1.00 0.00 C ATOM 239 CD LYS A 112 7.633 -2.067 -10.950 1.00 0.00 C ATOM 240 CE LYS A 112 8.721 -1.097 -11.385 1.00 0.00 C ATOM 241 NZ LYS A 112 9.457 -1.590 -12.583 1.00 0.00 N ATOM 0 H LYS A 112 4.410 -4.568 -8.904 1.00 0.00 H new ATOM 0 HA LYS A 112 7.252 -4.523 -9.351 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.380 -2.769 -9.921 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.569 -2.261 -8.254 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.056 -0.833 -9.291 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.136 -2.147 -8.865 1.00 0.00 H new ATOM 0 HD2 LYS A 112 7.968 -3.091 -11.119 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.744 -1.917 -11.563 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.276 -0.127 -11.606 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.422 -0.946 -10.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.190 -0.901 -12.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.903 -2.504 -12.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.792 -1.710 -13.374 1.00 0.00 H new ATOM 255 N SER A 113 8.201 -4.659 -7.083 1.00 0.00 N ATOM 256 CA SER A 113 8.806 -4.739 -5.758 1.00 0.00 C ATOM 257 C SER A 113 9.616 -3.483 -5.455 1.00 0.00 C ATOM 258 O SER A 113 10.027 -2.760 -6.363 1.00 0.00 O ATOM 259 CB SER A 113 9.702 -5.975 -5.658 1.00 0.00 C ATOM 260 OG SER A 113 10.912 -5.786 -6.370 1.00 0.00 O ATOM 0 H SER A 113 8.800 -4.986 -7.841 1.00 0.00 H new ATOM 0 HA SER A 113 8.005 -4.820 -5.023 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.921 -6.185 -4.611 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.175 -6.843 -6.054 1.00 0.00 H new ATOM 0 HG SER A 113 11.234 -6.650 -6.702 1.00 0.00 H new ATOM 266 N PHE A 114 9.843 -3.228 -4.170 1.00 0.00 N ATOM 267 CA PHE A 114 10.603 -2.059 -3.745 1.00 0.00 C ATOM 268 C PHE A 114 11.372 -2.349 -2.459 1.00 0.00 C ATOM 269 O PHE A 114 11.158 -3.374 -1.813 1.00 0.00 O ATOM 270 CB PHE A 114 9.669 -0.865 -3.535 1.00 0.00 C ATOM 271 CG PHE A 114 8.977 -0.418 -4.791 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.822 -1.050 -5.224 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.481 0.634 -5.539 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.184 -0.640 -6.380 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.847 1.048 -6.695 1.00 0.00 C ATOM 276 CZ PHE A 114 7.696 0.410 -7.115 1.00 0.00 C ATOM 0 H PHE A 114 9.511 -3.816 -3.405 1.00 0.00 H new ATOM 0 HA PHE A 114 11.319 -1.817 -4.530 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.918 -1.128 -2.790 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.243 -0.032 -3.129 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.416 -1.871 -4.652 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.380 1.136 -5.215 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.285 -1.141 -6.708 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.251 1.869 -7.269 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.197 0.732 -8.017 1.00 0.00 H new ATOM 286 N ARG A 115 12.269 -1.438 -2.095 1.00 0.00 N ATOM 287 CA ARG A 115 13.072 -1.595 -0.889 1.00 0.00 C ATOM 288 C ARG A 115 12.326 -1.067 0.333 1.00 0.00 C ATOM 289 O ARG A 115 12.293 -1.714 1.380 1.00 0.00 O ATOM 290 CB ARG A 115 14.407 -0.864 -1.040 1.00 0.00 C ATOM 291 CG ARG A 115 15.441 -1.643 -1.837 1.00 0.00 C ATOM 292 CD ARG A 115 16.222 -2.601 -0.950 1.00 0.00 C ATOM 293 NE ARG A 115 17.363 -1.950 -0.313 1.00 0.00 N ATOM 294 CZ ARG A 115 18.038 -2.479 0.702 1.00 0.00 C ATOM 295 NH1 ARG A 115 17.687 -3.660 1.192 1.00 0.00 N ATOM 296 NH2 ARG A 115 19.066 -1.825 1.228 1.00 0.00 N ATOM 0 H ARG A 115 12.458 -0.583 -2.619 1.00 0.00 H new ATOM 0 HA ARG A 115 13.263 -2.659 -0.746 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.233 0.096 -1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.809 -0.651 -0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 115 14.945 -2.202 -2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 115 16.129 -0.949 -2.319 1.00 0.00 H new ATOM 0 HD2 ARG A 115 15.561 -3.006 -0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 115 16.572 -3.444 -1.546 1.00 0.00 H new ATOM 0 HE ARG A 115 17.658 -1.040 -0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 115 16.897 -4.165 0.790 1.00 0.00 H new ATOM 0 HH12 ARG A 115 18.207 -4.064 1.971 1.00 0.00 H new ATOM 0 HH21 ARG A 115 19.338 -0.916 0.853 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.584 -2.231 2.007 1.00 0.00 H new ATOM 310 N ALA A 116 11.730 0.112 0.192 1.00 0.00 N ATOM 311 CA ALA A 116 10.984 0.726 1.284 1.00 0.00 C ATOM 312 C ALA A 116 9.508 0.871 0.927 1.00 0.00 C ATOM 313 O ALA A 116 9.115 0.676 -0.224 1.00 0.00 O ATOM 314 CB ALA A 116 11.580 2.081 1.633 1.00 0.00 C ATOM 0 H ALA A 116 11.749 0.661 -0.667 1.00 0.00 H new ATOM 0 HA ALA A 116 11.058 0.074 2.154 1.00 0.00 H new ATOM 0 HB1 ALA A 116 11.013 2.528 2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.618 1.954 1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.536 2.733 0.761 1.00 0.00 H new ATOM 320 N LYS A 117 8.695 1.213 1.920 1.00 0.00 N ATOM 321 CA LYS A 117 7.262 1.385 1.711 1.00 0.00 C ATOM 322 C LYS A 117 6.985 2.560 0.779 1.00 0.00 C ATOM 323 O LYS A 117 6.494 2.379 -0.334 1.00 0.00 O ATOM 324 CB LYS A 117 6.554 1.604 3.050 1.00 0.00 C ATOM 325 CG LYS A 117 5.048 1.420 2.978 1.00 0.00 C ATOM 326 CD LYS A 117 4.483 0.926 4.300 1.00 0.00 C ATOM 327 CE LYS A 117 3.025 1.326 4.468 1.00 0.00 C ATOM 328 NZ LYS A 117 2.653 1.476 5.902 1.00 0.00 N ATOM 0 H LYS A 117 9.004 1.377 2.878 1.00 0.00 H new ATOM 0 HA LYS A 117 6.876 0.478 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.962 0.910 3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.772 2.611 3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.577 2.366 2.711 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.805 0.709 2.189 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.572 -0.159 4.352 1.00 0.00 H new ATOM 0 HD3 LYS A 117 5.070 1.334 5.123 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.844 2.265 3.946 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.386 0.574 4.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.652 1.749 5.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.802 0.573 6.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 3.245 2.211 6.339 1.00 0.00 H new ATOM 342 N GLY A 118 7.305 3.765 1.242 1.00 0.00 N ATOM 343 CA GLY A 118 7.084 4.952 0.436 1.00 0.00 C ATOM 344 C GLY A 118 7.311 4.699 -1.042 1.00 0.00 C ATOM 345 O GLY A 118 6.396 4.848 -1.851 1.00 0.00 O ATOM 0 H GLY A 118 7.713 3.940 2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.065 5.307 0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.751 5.746 0.772 1.00 0.00 H new ATOM 349 N ASN A 119 8.534 4.318 -1.394 1.00 0.00 N ATOM 350 CA ASN A 119 8.879 4.047 -2.785 1.00 0.00 C ATOM 351 C ASN A 119 7.742 3.318 -3.495 1.00 0.00 C ATOM 352 O ASN A 119 7.297 3.733 -4.566 1.00 0.00 O ATOM 353 CB ASN A 119 10.160 3.214 -2.862 1.00 0.00 C ATOM 354 CG ASN A 119 11.409 4.075 -2.874 1.00 0.00 C ATOM 355 OD1 ASN A 119 12.096 4.177 -3.890 1.00 0.00 O ATOM 356 ND2 ASN A 119 11.709 4.698 -1.740 1.00 0.00 N ATOM 0 H ASN A 119 9.303 4.190 -0.736 1.00 0.00 H new ATOM 0 HA ASN A 119 9.044 5.001 -3.285 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.199 2.533 -2.012 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.137 2.599 -3.762 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.538 5.290 -1.687 1.00 0.00 H new ATOM 0 HD22 ASN A 119 11.110 4.585 -0.922 1.00 0.00 H new ATOM 363 N LEU A 120 7.276 2.230 -2.892 1.00 0.00 N ATOM 364 CA LEU A 120 6.190 1.443 -3.465 1.00 0.00 C ATOM 365 C LEU A 120 4.881 2.227 -3.448 1.00 0.00 C ATOM 366 O LEU A 120 4.183 2.311 -4.458 1.00 0.00 O ATOM 367 CB LEU A 120 6.023 0.132 -2.695 1.00 0.00 C ATOM 368 CG LEU A 120 4.679 -0.578 -2.863 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.458 -0.968 -4.316 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.607 -1.803 -1.964 1.00 0.00 C ATOM 0 H LEU A 120 7.633 1.873 -2.006 1.00 0.00 H new ATOM 0 HA LEU A 120 6.444 1.219 -4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.814 -0.551 -3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.174 0.335 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 120 3.887 0.111 -2.569 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.497 -1.472 -4.415 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.465 -0.073 -4.938 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.254 -1.639 -4.638 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.644 -2.296 -2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.408 -2.495 -2.227 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.718 -1.498 -0.924 1.00 0.00 H new ATOM 382 N VAL A 121 4.557 2.801 -2.295 1.00 0.00 N ATOM 383 CA VAL A 121 3.334 3.581 -2.146 1.00 0.00 C ATOM 384 C VAL A 121 3.161 4.558 -3.304 1.00 0.00 C ATOM 385 O VAL A 121 2.080 4.667 -3.884 1.00 0.00 O ATOM 386 CB VAL A 121 3.326 4.367 -0.822 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.095 5.257 -0.735 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.389 3.414 0.363 1.00 0.00 C ATOM 0 H VAL A 121 5.124 2.741 -1.449 1.00 0.00 H new ATOM 0 HA VAL A 121 2.506 2.872 -2.144 1.00 0.00 H new ATOM 0 HB VAL A 121 4.209 5.006 -0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.108 5.804 0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.098 5.964 -1.565 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.197 4.642 -0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.383 3.986 1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.526 2.749 0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.304 2.824 0.307 1.00 0.00 H new ATOM 398 N THR A 122 4.235 5.267 -3.638 1.00 0.00 N ATOM 399 CA THR A 122 4.203 6.236 -4.727 1.00 0.00 C ATOM 400 C THR A 122 3.938 5.552 -6.063 1.00 0.00 C ATOM 401 O THR A 122 3.280 6.114 -6.940 1.00 0.00 O ATOM 402 CB THR A 122 5.525 7.022 -4.818 1.00 0.00 C ATOM 403 OG1 THR A 122 5.577 8.014 -3.788 1.00 0.00 O ATOM 404 CG2 THR A 122 5.665 7.688 -6.179 1.00 0.00 C ATOM 0 H THR A 122 5.138 5.188 -3.170 1.00 0.00 H new ATOM 0 HA THR A 122 3.391 6.930 -4.510 1.00 0.00 H new ATOM 0 HB THR A 122 6.349 6.321 -4.687 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.421 8.508 -3.852 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.606 8.237 -6.220 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.655 6.927 -6.959 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.835 8.378 -6.334 1.00 0.00 H new ATOM 412 N HIS A 123 4.453 4.336 -6.213 1.00 0.00 N ATOM 413 CA HIS A 123 4.271 3.575 -7.444 1.00 0.00 C ATOM 414 C HIS A 123 2.801 3.219 -7.649 1.00 0.00 C ATOM 415 O HIS A 123 2.257 3.398 -8.738 1.00 0.00 O ATOM 416 CB HIS A 123 5.116 2.302 -7.412 1.00 0.00 C ATOM 417 CG HIS A 123 4.603 1.219 -8.310 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.987 1.090 -9.628 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.733 0.210 -8.072 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.373 0.049 -10.163 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.607 -0.503 -9.240 1.00 0.00 N ATOM 0 H HIS A 123 5.000 3.856 -5.498 1.00 0.00 H new ATOM 0 HA HIS A 123 4.597 4.197 -8.278 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.138 2.547 -7.700 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.154 1.927 -6.389 1.00 0.00 H new ATOM 0 HD1 HIS A 123 5.642 1.702 -10.114 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.231 0.004 -7.138 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.480 -0.292 -11.182 1.00 0.00 H new ATOM 429 N GLN A 124 2.167 2.713 -6.596 1.00 0.00 N ATOM 430 CA GLN A 124 0.762 2.331 -6.663 1.00 0.00 C ATOM 431 C GLN A 124 -0.083 3.459 -7.245 1.00 0.00 C ATOM 432 O GLN A 124 -1.056 3.215 -7.958 1.00 0.00 O ATOM 433 CB GLN A 124 0.247 1.958 -5.272 1.00 0.00 C ATOM 434 CG GLN A 124 1.265 1.211 -4.425 1.00 0.00 C ATOM 435 CD GLN A 124 0.618 0.253 -3.444 1.00 0.00 C ATOM 436 OE1 GLN A 124 -0.442 -0.311 -3.717 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.255 0.064 -2.294 1.00 0.00 N ATOM 0 H GLN A 124 2.604 2.558 -5.687 1.00 0.00 H new ATOM 0 HA GLN A 124 0.678 1.464 -7.319 1.00 0.00 H new ATOM 0 HB2 GLN A 124 -0.052 2.866 -4.749 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.647 1.343 -5.378 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.938 0.656 -5.078 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.874 1.930 -3.877 1.00 0.00 H new ATOM 0 HE21 GLN A 124 2.131 0.553 -2.110 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.868 -0.570 -1.595 1.00 0.00 H new ATOM 446 N ARG A 125 0.297 4.695 -6.937 1.00 0.00 N ATOM 447 CA ARG A 125 -0.427 5.861 -7.429 1.00 0.00 C ATOM 448 C ARG A 125 -0.643 5.771 -8.937 1.00 0.00 C ATOM 449 O ARG A 125 -1.552 6.397 -9.482 1.00 0.00 O ATOM 450 CB ARG A 125 0.336 7.143 -7.088 1.00 0.00 C ATOM 451 CG ARG A 125 0.614 7.309 -5.603 1.00 0.00 C ATOM 452 CD ARG A 125 1.401 8.580 -5.323 1.00 0.00 C ATOM 453 NE ARG A 125 0.526 9.725 -5.089 1.00 0.00 N ATOM 454 CZ ARG A 125 -0.033 9.995 -3.915 1.00 0.00 C ATOM 455 NH1 ARG A 125 0.192 9.207 -2.873 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.818 11.057 -3.781 1.00 0.00 N ATOM 0 H ARG A 125 1.101 4.915 -6.350 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.401 5.885 -6.941 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.282 7.147 -7.629 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.236 8.001 -7.440 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.328 7.335 -5.056 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.171 6.447 -5.237 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.039 8.427 -4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.058 8.792 -6.166 1.00 0.00 H new ATOM 0 HE ARG A 125 0.333 10.352 -5.870 1.00 0.00 H new ATOM 0 HH11 ARG A 125 0.796 8.391 -2.972 1.00 0.00 H new ATOM 0 HH12 ARG A 125 -0.239 9.417 -1.973 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.992 11.666 -4.580 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -1.247 11.264 -2.879 1.00 0.00 H new ATOM 470 N ILE A 126 0.199 4.989 -9.604 1.00 0.00 N ATOM 471 CA ILE A 126 0.100 4.817 -11.048 1.00 0.00 C ATOM 472 C ILE A 126 -1.134 4.003 -11.421 1.00 0.00 C ATOM 473 O ILE A 126 -1.754 4.234 -12.460 1.00 0.00 O ATOM 474 CB ILE A 126 1.350 4.124 -11.620 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.276 2.614 -11.385 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.610 4.702 -10.992 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.530 1.876 -11.796 1.00 0.00 C ATOM 0 H ILE A 126 0.957 4.465 -9.168 1.00 0.00 H new ATOM 0 HA ILE A 126 0.019 5.815 -11.479 1.00 0.00 H new ATOM 0 HB ILE A 126 1.387 4.304 -12.694 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.085 2.428 -10.328 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.428 2.210 -11.938 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.485 4.202 -11.406 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.667 5.769 -11.206 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.582 4.549 -9.913 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.406 0.811 -11.601 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.712 2.031 -12.859 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.378 2.253 -11.224 1.00 0.00 H new ATOM 489 N HIS A 127 -1.488 3.049 -10.565 1.00 0.00 N ATOM 490 CA HIS A 127 -2.651 2.201 -10.803 1.00 0.00 C ATOM 491 C HIS A 127 -3.944 2.959 -10.518 1.00 0.00 C ATOM 492 O HIS A 127 -4.863 2.972 -11.337 1.00 0.00 O ATOM 493 CB HIS A 127 -2.579 0.945 -9.934 1.00 0.00 C ATOM 494 CG HIS A 127 -1.485 0.003 -10.331 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.561 -0.815 -11.439 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.282 -0.247 -9.763 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.454 -1.529 -11.533 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.339 -1.203 -10.529 1.00 0.00 N ATOM 0 H HIS A 127 -0.986 2.844 -9.701 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.647 1.908 -11.853 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.433 1.240 -8.895 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.534 0.422 -9.986 1.00 0.00 H new ATOM 0 HD1 HIS A 127 -2.349 -0.861 -12.085 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.115 0.219 -8.873 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.235 -2.256 -12.301 1.00 0.00 H new ATOM 506 N THR A 128 -4.009 3.589 -9.349 1.00 0.00 N ATOM 507 CA THR A 128 -5.189 4.348 -8.954 1.00 0.00 C ATOM 508 C THR A 128 -5.810 5.061 -10.150 1.00 0.00 C ATOM 509 O THR A 128 -5.233 6.003 -10.692 1.00 0.00 O ATOM 510 CB THR A 128 -4.852 5.388 -7.869 1.00 0.00 C ATOM 511 OG1 THR A 128 -3.904 6.335 -8.376 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.287 4.712 -6.629 1.00 0.00 C ATOM 0 H THR A 128 -3.258 3.588 -8.659 1.00 0.00 H new ATOM 0 HA THR A 128 -5.904 3.632 -8.550 1.00 0.00 H new ATOM 0 HB THR A 128 -5.771 5.906 -7.595 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.137 5.858 -8.756 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.056 5.466 -5.877 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.022 4.013 -6.229 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.378 4.172 -6.892 1.00 0.00 H new ATOM 520 N GLY A 129 -6.991 4.605 -10.558 1.00 0.00 N ATOM 521 CA GLY A 129 -7.670 5.211 -11.687 1.00 0.00 C ATOM 522 C GLY A 129 -8.466 6.440 -11.293 1.00 0.00 C ATOM 523 O GLY A 129 -9.581 6.644 -11.771 1.00 0.00 O ATOM 0 H GLY A 129 -7.489 3.827 -10.126 1.00 0.00 H new ATOM 0 HA2 GLY A 129 -6.936 5.485 -12.444 1.00 0.00 H new ATOM 0 HA3 GLY A 129 -8.338 4.479 -12.141 1.00 0.00 H new ATOM 527 N GLU A 130 -7.891 7.259 -10.418 1.00 0.00 N ATOM 528 CA GLU A 130 -8.556 8.473 -9.959 1.00 0.00 C ATOM 529 C GLU A 130 -7.857 9.716 -10.503 1.00 0.00 C ATOM 530 O GLU A 130 -6.853 10.168 -9.953 1.00 0.00 O ATOM 531 CB GLU A 130 -8.584 8.519 -8.430 1.00 0.00 C ATOM 532 CG GLU A 130 -9.676 7.659 -7.815 1.00 0.00 C ATOM 533 CD GLU A 130 -9.283 6.197 -7.720 1.00 0.00 C ATOM 534 OE1 GLU A 130 -8.069 5.908 -7.712 1.00 0.00 O ATOM 535 OE2 GLU A 130 -10.192 5.343 -7.653 1.00 0.00 O ATOM 0 H GLU A 130 -6.968 7.104 -10.013 1.00 0.00 H new ATOM 0 HA GLU A 130 -9.579 8.459 -10.334 1.00 0.00 H new ATOM 0 HB2 GLU A 130 -7.617 8.192 -8.047 1.00 0.00 H new ATOM 0 HB3 GLU A 130 -8.722 9.551 -8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 130 -9.911 8.034 -6.819 1.00 0.00 H new ATOM 0 HG3 GLU A 130 -10.584 7.749 -8.412 1.00 0.00 H new ATOM 542 N LYS A 131 -8.395 10.263 -11.588 1.00 0.00 N ATOM 543 CA LYS A 131 -7.825 11.453 -12.208 1.00 0.00 C ATOM 544 C LYS A 131 -8.867 12.175 -13.057 1.00 0.00 C ATOM 545 O LYS A 131 -9.693 11.543 -13.714 1.00 0.00 O ATOM 546 CB LYS A 131 -6.620 11.076 -13.072 1.00 0.00 C ATOM 547 CG LYS A 131 -5.676 12.236 -13.338 1.00 0.00 C ATOM 548 CD LYS A 131 -6.060 12.989 -14.601 1.00 0.00 C ATOM 549 CE LYS A 131 -5.366 12.414 -15.826 1.00 0.00 C ATOM 550 NZ LYS A 131 -6.108 11.254 -16.391 1.00 0.00 N ATOM 0 H LYS A 131 -9.226 9.901 -12.056 1.00 0.00 H new ATOM 0 HA LYS A 131 -7.499 12.125 -11.414 1.00 0.00 H new ATOM 0 HB2 LYS A 131 -6.068 10.274 -12.581 1.00 0.00 H new ATOM 0 HB3 LYS A 131 -6.975 10.682 -14.024 1.00 0.00 H new ATOM 0 HG2 LYS A 131 -5.688 12.919 -12.488 1.00 0.00 H new ATOM 0 HG3 LYS A 131 -4.656 11.862 -13.432 1.00 0.00 H new ATOM 0 HD2 LYS A 131 -7.140 12.943 -14.739 1.00 0.00 H new ATOM 0 HD3 LYS A 131 -5.797 14.041 -14.493 1.00 0.00 H new ATOM 0 HE2 LYS A 131 -5.271 13.189 -16.586 1.00 0.00 H new ATOM 0 HE3 LYS A 131 -4.356 12.104 -15.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 131 -5.856 11.136 -17.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 131 -5.856 10.392 -15.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 131 -7.131 11.423 -16.309 1.00 0.00 H new ATOM 564 N SER A 132 -8.819 13.504 -13.040 1.00 0.00 N ATOM 565 CA SER A 132 -9.760 14.312 -13.807 1.00 0.00 C ATOM 566 C SER A 132 -9.026 15.183 -14.822 1.00 0.00 C ATOM 567 O SER A 132 -8.468 16.224 -14.475 1.00 0.00 O ATOM 568 CB SER A 132 -10.592 15.190 -12.871 1.00 0.00 C ATOM 569 OG SER A 132 -11.432 16.065 -13.604 1.00 0.00 O ATOM 0 H SER A 132 -8.139 14.043 -12.504 1.00 0.00 H new ATOM 0 HA SER A 132 -10.425 13.637 -14.347 1.00 0.00 H new ATOM 0 HB2 SER A 132 -11.198 14.560 -12.220 1.00 0.00 H new ATOM 0 HB3 SER A 132 -9.930 15.770 -12.228 1.00 0.00 H new ATOM 0 HG SER A 132 -11.954 16.614 -12.983 1.00 0.00 H new ATOM 575 N GLY A 133 -9.032 14.750 -16.079 1.00 0.00 N ATOM 576 CA GLY A 133 -8.364 15.501 -17.125 1.00 0.00 C ATOM 577 C GLY A 133 -8.832 15.106 -18.512 1.00 0.00 C ATOM 578 O GLY A 133 -9.920 14.559 -18.690 1.00 0.00 O ATOM 0 H GLY A 133 -9.488 13.893 -16.391 1.00 0.00 H new ATOM 0 HA2 GLY A 133 -8.543 16.566 -16.974 1.00 0.00 H new ATOM 0 HA3 GLY A 133 -7.288 15.344 -17.050 1.00 0.00 H new ATOM 582 N PRO A 134 -7.998 15.386 -19.525 1.00 0.00 N ATOM 583 CA PRO A 134 -8.312 15.066 -20.920 1.00 0.00 C ATOM 584 C PRO A 134 -8.291 13.565 -21.189 1.00 0.00 C ATOM 585 O PRO A 134 -8.667 13.113 -22.271 1.00 0.00 O ATOM 586 CB PRO A 134 -7.199 15.765 -21.704 1.00 0.00 C ATOM 587 CG PRO A 134 -6.064 15.864 -20.743 1.00 0.00 C ATOM 588 CD PRO A 134 -6.685 16.037 -19.385 1.00 0.00 C ATOM 0 HA PRO A 134 -9.315 15.391 -21.197 1.00 0.00 H new ATOM 0 HB2 PRO A 134 -6.920 15.194 -22.589 1.00 0.00 H new ATOM 0 HB3 PRO A 134 -7.515 16.750 -22.047 1.00 0.00 H new ATOM 0 HG2 PRO A 134 -5.444 14.968 -20.777 1.00 0.00 H new ATOM 0 HG3 PRO A 134 -5.418 16.708 -20.987 1.00 0.00 H new ATOM 0 HD2 PRO A 134 -6.085 15.567 -18.606 1.00 0.00 H new ATOM 0 HD3 PRO A 134 -6.785 17.090 -19.120 1.00 0.00 H new ATOM 596 N SER A 135 -7.849 12.797 -20.198 1.00 0.00 N ATOM 597 CA SER A 135 -7.776 11.347 -20.330 1.00 0.00 C ATOM 598 C SER A 135 -7.305 10.951 -21.726 1.00 0.00 C ATOM 599 O SER A 135 -7.890 10.077 -22.366 1.00 0.00 O ATOM 600 CB SER A 135 -9.141 10.718 -20.042 1.00 0.00 C ATOM 601 OG SER A 135 -9.009 9.351 -19.692 1.00 0.00 O ATOM 0 H SER A 135 -7.536 13.155 -19.295 1.00 0.00 H new ATOM 0 HA SER A 135 -7.053 10.977 -19.603 1.00 0.00 H new ATOM 0 HB2 SER A 135 -9.630 11.258 -19.232 1.00 0.00 H new ATOM 0 HB3 SER A 135 -9.781 10.812 -20.920 1.00 0.00 H new ATOM 0 HG SER A 135 -8.530 8.876 -20.403 1.00 0.00 H new ATOM 607 N SER A 136 -6.244 11.601 -22.192 1.00 0.00 N ATOM 608 CA SER A 136 -5.695 11.320 -23.514 1.00 0.00 C ATOM 609 C SER A 136 -5.173 9.889 -23.592 1.00 0.00 C ATOM 610 O SER A 136 -5.560 9.122 -24.473 1.00 0.00 O ATOM 611 CB SER A 136 -4.571 12.305 -23.842 1.00 0.00 C ATOM 612 OG SER A 136 -5.058 13.634 -23.902 1.00 0.00 O ATOM 0 H SER A 136 -5.747 12.326 -21.674 1.00 0.00 H new ATOM 0 HA SER A 136 -6.495 11.436 -24.245 1.00 0.00 H new ATOM 0 HB2 SER A 136 -3.790 12.235 -23.085 1.00 0.00 H new ATOM 0 HB3 SER A 136 -4.116 12.038 -24.796 1.00 0.00 H new ATOM 0 HG SER A 136 -4.320 14.244 -24.111 1.00 0.00 H new ATOM 618 N GLY A 137 -4.289 9.536 -22.664 1.00 0.00 N ATOM 619 CA GLY A 137 -3.726 8.199 -22.645 1.00 0.00 C ATOM 620 C GLY A 137 -3.046 7.874 -21.330 1.00 0.00 C ATOM 621 O GLY A 137 -2.637 8.774 -20.597 1.00 0.00 O ATOM 0 H GLY A 137 -3.953 10.153 -21.925 1.00 0.00 H new ATOM 0 HA2 GLY A 137 -4.517 7.473 -22.830 1.00 0.00 H new ATOM 0 HA3 GLY A 137 -3.006 8.100 -23.457 1.00 0.00 H new TER 625 GLY A 137 HETATM 626 ZN ZN A 201 2.039 -1.851 -9.541 1.00 0.00 ZN