USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 324 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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 SER OG : rot -80:sc= -0.537 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 13:sc= 0.0709 USER MOD Single : A 5 SER OG : rot 180:sc= -0.155 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 13 TYR OH : rot 180:sc= -0.101 USER MOD Single : A 16 ASN : amide:sc= -0.0793 K(o=-0.079,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.115 K(o=-0.12,f=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0846 X(o=-0.085,f=-0.00067) USER MOD Single : A 29 ASN : amide:sc=-0.00435 X(o=-0.0044,f=-0.5) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.429 -6.050 15.320 1.00 0.00 N ATOM 2 CA GLY A 1 26.378 -5.078 15.554 1.00 0.00 C ATOM 3 C GLY A 1 25.618 -4.730 14.289 1.00 0.00 C ATOM 4 O GLY A 1 25.681 -3.598 13.811 1.00 0.00 O ATOM 0 H1 GLY A 1 27.918 -6.254 16.215 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.014 -6.926 14.944 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.109 -5.667 14.633 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.682 -5.471 16.296 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.813 -4.171 15.974 1.00 0.00 H new ATOM 8 N SER A 2 24.899 -5.707 13.745 1.00 0.00 N ATOM 9 CA SER A 2 24.129 -5.500 12.524 1.00 0.00 C ATOM 10 C SER A 2 23.122 -6.628 12.319 1.00 0.00 C ATOM 11 O SER A 2 23.355 -7.764 12.731 1.00 0.00 O ATOM 12 CB SER A 2 25.063 -5.408 11.316 1.00 0.00 C ATOM 13 OG SER A 2 25.564 -6.685 10.961 1.00 0.00 O ATOM 0 H SER A 2 24.834 -6.649 14.130 1.00 0.00 H new ATOM 0 HA SER A 2 23.582 -4.562 12.623 1.00 0.00 H new ATOM 0 HB2 SER A 2 24.528 -4.976 10.470 1.00 0.00 H new ATOM 0 HB3 SER A 2 25.893 -4.739 11.544 1.00 0.00 H new ATOM 0 HG SER A 2 26.157 -6.600 10.185 1.00 0.00 H new ATOM 19 N SER A 3 22.003 -6.305 11.679 1.00 0.00 N ATOM 20 CA SER A 3 20.959 -7.289 11.422 1.00 0.00 C ATOM 21 C SER A 3 20.294 -7.036 10.072 1.00 0.00 C ATOM 22 O SER A 3 19.838 -5.929 9.790 1.00 0.00 O ATOM 23 CB SER A 3 19.909 -7.253 12.534 1.00 0.00 C ATOM 24 OG SER A 3 20.363 -7.943 13.686 1.00 0.00 O ATOM 0 H SER A 3 21.796 -5.369 11.329 1.00 0.00 H new ATOM 0 HA SER A 3 21.422 -8.275 11.401 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.683 -6.218 12.791 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.982 -7.703 12.178 1.00 0.00 H new ATOM 0 HG SER A 3 21.323 -8.122 13.603 1.00 0.00 H new ATOM 30 N GLY A 4 20.243 -8.072 9.240 1.00 0.00 N ATOM 31 CA GLY A 4 19.634 -7.943 7.930 1.00 0.00 C ATOM 32 C GLY A 4 20.576 -8.338 6.810 1.00 0.00 C ATOM 33 O GLY A 4 20.905 -9.514 6.653 1.00 0.00 O ATOM 0 H GLY A 4 20.613 -8.999 9.451 1.00 0.00 H new ATOM 0 HA2 GLY A 4 18.741 -8.566 7.885 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.312 -6.912 7.783 1.00 0.00 H new ATOM 37 N SER A 5 21.009 -7.355 6.028 1.00 0.00 N ATOM 38 CA SER A 5 21.915 -7.608 4.914 1.00 0.00 C ATOM 39 C SER A 5 21.566 -8.919 4.217 1.00 0.00 C ATOM 40 O SER A 5 22.449 -9.701 3.864 1.00 0.00 O ATOM 41 CB SER A 5 23.363 -7.647 5.404 1.00 0.00 C ATOM 42 OG SER A 5 23.521 -8.588 6.452 1.00 0.00 O ATOM 0 H SER A 5 20.747 -6.376 6.145 1.00 0.00 H new ATOM 0 HA SER A 5 21.804 -6.795 4.197 1.00 0.00 H new ATOM 0 HB2 SER A 5 24.024 -7.905 4.576 1.00 0.00 H new ATOM 0 HB3 SER A 5 23.659 -6.657 5.752 1.00 0.00 H new ATOM 0 HG SER A 5 24.456 -8.595 6.747 1.00 0.00 H new ATOM 48 N SER A 6 20.272 -9.153 4.023 1.00 0.00 N ATOM 49 CA SER A 6 19.805 -10.372 3.372 1.00 0.00 C ATOM 50 C SER A 6 20.489 -10.563 2.022 1.00 0.00 C ATOM 51 O SER A 6 21.167 -11.564 1.793 1.00 0.00 O ATOM 52 CB SER A 6 18.287 -10.326 3.186 1.00 0.00 C ATOM 53 OG SER A 6 17.615 -10.611 4.400 1.00 0.00 O ATOM 0 H SER A 6 19.529 -8.515 4.307 1.00 0.00 H new ATOM 0 HA SER A 6 20.060 -11.217 4.011 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.991 -9.341 2.826 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.989 -11.046 2.424 1.00 0.00 H new ATOM 0 HG SER A 6 16.647 -10.574 4.254 1.00 0.00 H new ATOM 59 N GLY A 7 20.305 -9.595 1.130 1.00 0.00 N ATOM 60 CA GLY A 7 20.910 -9.674 -0.187 1.00 0.00 C ATOM 61 C GLY A 7 20.020 -9.097 -1.270 1.00 0.00 C ATOM 62 O GLY A 7 19.038 -8.414 -0.979 1.00 0.00 O ATOM 0 H GLY A 7 19.748 -8.757 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 7 21.860 -9.140 -0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 7 21.131 -10.716 -0.420 1.00 0.00 H new ATOM 66 N THR A 8 20.364 -9.371 -2.525 1.00 0.00 N ATOM 67 CA THR A 8 19.591 -8.872 -3.655 1.00 0.00 C ATOM 68 C THR A 8 18.264 -9.611 -3.783 1.00 0.00 C ATOM 69 O THR A 8 18.184 -10.812 -3.527 1.00 0.00 O ATOM 70 CB THR A 8 20.372 -9.011 -4.975 1.00 0.00 C ATOM 71 OG1 THR A 8 20.769 -10.373 -5.168 1.00 0.00 O ATOM 72 CG2 THR A 8 21.602 -8.115 -4.973 1.00 0.00 C ATOM 0 H THR A 8 21.173 -9.936 -2.784 1.00 0.00 H new ATOM 0 HA THR A 8 19.399 -7.816 -3.464 1.00 0.00 H new ATOM 0 HB THR A 8 19.719 -8.704 -5.792 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.264 -10.453 -6.010 1.00 0.00 H new ATOM 0 HG21 THR A 8 22.138 -8.230 -5.915 1.00 0.00 H new ATOM 0 HG22 THR A 8 21.295 -7.076 -4.855 1.00 0.00 H new ATOM 0 HG23 THR A 8 22.256 -8.396 -4.147 1.00 0.00 H new ATOM 80 N GLY A 9 17.223 -8.886 -4.181 1.00 0.00 N ATOM 81 CA GLY A 9 15.913 -9.491 -4.336 1.00 0.00 C ATOM 82 C GLY A 9 14.821 -8.462 -4.553 1.00 0.00 C ATOM 83 O GLY A 9 13.997 -8.227 -3.669 1.00 0.00 O ATOM 0 H GLY A 9 17.264 -7.890 -4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.932 -10.180 -5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 9 15.681 -10.081 -3.449 1.00 0.00 H new ATOM 87 N GLU A 10 14.817 -7.845 -5.730 1.00 0.00 N ATOM 88 CA GLU A 10 13.819 -6.833 -6.058 1.00 0.00 C ATOM 89 C GLU A 10 12.497 -7.482 -6.458 1.00 0.00 C ATOM 90 O GLU A 10 12.443 -8.284 -7.391 1.00 0.00 O ATOM 91 CB GLU A 10 14.323 -5.936 -7.190 1.00 0.00 C ATOM 92 CG GLU A 10 15.205 -4.794 -6.715 1.00 0.00 C ATOM 93 CD GLU A 10 16.673 -5.171 -6.669 1.00 0.00 C ATOM 94 OE1 GLU A 10 16.974 -6.346 -6.374 1.00 0.00 O ATOM 95 OE2 GLU A 10 17.520 -4.291 -6.929 1.00 0.00 O ATOM 0 H GLU A 10 15.493 -8.028 -6.472 1.00 0.00 H new ATOM 0 HA GLU A 10 13.651 -6.224 -5.170 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.882 -6.543 -7.902 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.467 -5.525 -7.725 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.074 -3.939 -7.378 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.883 -4.480 -5.722 1.00 0.00 H new ATOM 102 N LYS A 11 11.432 -7.130 -5.746 1.00 0.00 N ATOM 103 CA LYS A 11 10.109 -7.676 -6.025 1.00 0.00 C ATOM 104 C LYS A 11 9.582 -7.166 -7.362 1.00 0.00 C ATOM 105 O LYS A 11 10.022 -6.140 -7.880 1.00 0.00 O ATOM 106 CB LYS A 11 9.135 -7.306 -4.905 1.00 0.00 C ATOM 107 CG LYS A 11 9.086 -8.324 -3.779 1.00 0.00 C ATOM 108 CD LYS A 11 10.348 -8.281 -2.933 1.00 0.00 C ATOM 109 CE LYS A 11 10.169 -9.040 -1.627 1.00 0.00 C ATOM 110 NZ LYS A 11 9.595 -8.177 -0.558 1.00 0.00 N ATOM 0 H LYS A 11 11.459 -6.468 -4.970 1.00 0.00 H new ATOM 0 HA LYS A 11 10.195 -8.761 -6.078 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.418 -6.337 -4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.136 -7.195 -5.326 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.218 -8.130 -3.149 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.960 -9.323 -4.196 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.178 -8.710 -3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.609 -7.244 -2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.516 -9.897 -1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.132 -9.432 -1.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.489 -8.731 0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.230 -7.373 -0.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.664 -7.824 -0.859 1.00 0.00 H new ATOM 124 N PRO A 12 8.614 -7.898 -7.935 1.00 0.00 N ATOM 125 CA PRO A 12 8.004 -7.537 -9.219 1.00 0.00 C ATOM 126 C PRO A 12 7.135 -6.289 -9.117 1.00 0.00 C ATOM 127 O PRO A 12 7.189 -5.411 -9.978 1.00 0.00 O ATOM 128 CB PRO A 12 7.148 -8.759 -9.560 1.00 0.00 C ATOM 129 CG PRO A 12 6.841 -9.386 -8.244 1.00 0.00 C ATOM 130 CD PRO A 12 8.042 -9.133 -7.375 1.00 0.00 C ATOM 0 HA PRO A 12 8.753 -7.300 -9.974 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.236 -8.470 -10.083 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.684 -9.449 -10.212 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.943 -8.952 -7.805 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.657 -10.455 -8.354 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.762 -9.008 -6.329 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.751 -9.960 -7.418 1.00 0.00 H new ATOM 138 N TYR A 13 6.335 -6.216 -8.059 1.00 0.00 N ATOM 139 CA TYR A 13 5.452 -5.075 -7.845 1.00 0.00 C ATOM 140 C TYR A 13 5.921 -4.238 -6.659 1.00 0.00 C ATOM 141 O TYR A 13 5.988 -4.725 -5.530 1.00 0.00 O ATOM 142 CB TYR A 13 4.017 -5.550 -7.614 1.00 0.00 C ATOM 143 CG TYR A 13 3.526 -6.526 -8.659 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.096 -6.082 -9.904 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.492 -7.891 -8.403 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.646 -6.970 -10.862 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.045 -8.786 -9.355 1.00 0.00 C ATOM 148 CZ TYR A 13 2.623 -8.321 -10.583 1.00 0.00 C ATOM 149 OH TYR A 13 2.176 -9.208 -11.535 1.00 0.00 O ATOM 0 H TYR A 13 6.280 -6.933 -7.336 1.00 0.00 H new ATOM 0 HA TYR A 13 5.481 -4.452 -8.739 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.952 -6.019 -6.632 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.355 -4.684 -7.598 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.114 -5.025 -10.126 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.821 -8.259 -7.442 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.314 -6.609 -11.824 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.026 -9.844 -9.139 1.00 0.00 H new ATOM 0 HH TYR A 13 2.225 -10.120 -11.181 1.00 0.00 H new ATOM 159 N ILE A 14 6.242 -2.976 -6.923 1.00 0.00 N ATOM 160 CA ILE A 14 6.702 -2.070 -5.878 1.00 0.00 C ATOM 161 C ILE A 14 6.238 -0.642 -6.145 1.00 0.00 C ATOM 162 O ILE A 14 6.558 -0.057 -7.179 1.00 0.00 O ATOM 163 CB ILE A 14 8.238 -2.085 -5.757 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.717 -3.441 -5.236 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.707 -0.964 -4.842 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.222 -3.594 -5.244 1.00 0.00 C ATOM 0 H ILE A 14 6.192 -2.558 -7.852 1.00 0.00 H new ATOM 0 HA ILE A 14 6.268 -2.421 -4.942 1.00 0.00 H new ATOM 0 HB ILE A 14 8.668 -1.925 -6.746 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.351 -3.580 -4.219 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.276 -4.231 -5.844 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.794 -0.987 -4.766 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.392 -0.004 -5.252 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.271 -1.096 -3.852 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.490 -4.579 -4.862 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.593 -3.487 -6.263 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.669 -2.826 -4.613 1.00 0.00 H new ATOM 178 N CYS A 15 5.483 -0.087 -5.203 1.00 0.00 N ATOM 179 CA CYS A 15 4.974 1.273 -5.334 1.00 0.00 C ATOM 180 C CYS A 15 6.121 2.272 -5.471 1.00 0.00 C ATOM 181 O CYS A 15 6.955 2.401 -4.576 1.00 0.00 O ATOM 182 CB CYS A 15 4.110 1.636 -4.125 1.00 0.00 C ATOM 183 SG CYS A 15 3.114 3.144 -4.348 1.00 0.00 S ATOM 0 H CYS A 15 5.210 -0.558 -4.340 1.00 0.00 H new ATOM 0 HA CYS A 15 4.363 1.320 -6.236 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.443 0.802 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.756 1.765 -3.256 1.00 0.00 H new ATOM 188 N ASN A 16 6.153 2.975 -6.598 1.00 0.00 N ATOM 189 CA ASN A 16 7.197 3.962 -6.853 1.00 0.00 C ATOM 190 C ASN A 16 6.794 5.331 -6.314 1.00 0.00 C ATOM 191 O ASN A 16 7.288 6.360 -6.775 1.00 0.00 O ATOM 192 CB ASN A 16 7.484 4.056 -8.353 1.00 0.00 C ATOM 193 CG ASN A 16 8.922 4.439 -8.643 1.00 0.00 C ATOM 194 OD1 ASN A 16 9.689 4.751 -7.732 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.293 4.419 -9.918 1.00 0.00 N ATOM 0 H ASN A 16 5.469 2.880 -7.349 1.00 0.00 H new ATOM 0 HA ASN A 16 8.101 3.640 -6.337 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.264 3.097 -8.823 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.817 4.792 -8.802 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.248 4.669 -10.175 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.623 4.154 -10.640 1.00 0.00 H new ATOM 202 N GLU A 17 5.894 5.335 -5.335 1.00 0.00 N ATOM 203 CA GLU A 17 5.425 6.578 -4.735 1.00 0.00 C ATOM 204 C GLU A 17 5.861 6.676 -3.275 1.00 0.00 C ATOM 205 O GLU A 17 6.289 7.734 -2.812 1.00 0.00 O ATOM 206 CB GLU A 17 3.901 6.674 -4.831 1.00 0.00 C ATOM 207 CG GLU A 17 3.396 6.942 -6.238 1.00 0.00 C ATOM 208 CD GLU A 17 3.970 8.214 -6.832 1.00 0.00 C ATOM 209 OE1 GLU A 17 4.358 9.110 -6.054 1.00 0.00 O ATOM 210 OE2 GLU A 17 4.032 8.312 -8.075 1.00 0.00 O ATOM 0 H GLU A 17 5.476 4.492 -4.941 1.00 0.00 H new ATOM 0 HA GLU A 17 5.869 7.407 -5.286 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.463 5.744 -4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.553 7.469 -4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.652 6.098 -6.879 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.308 7.011 -6.222 1.00 0.00 H new ATOM 217 N CYS A 18 5.749 5.564 -2.555 1.00 0.00 N ATOM 218 CA CYS A 18 6.130 5.523 -1.149 1.00 0.00 C ATOM 219 C CYS A 18 7.271 4.536 -0.923 1.00 0.00 C ATOM 220 O CYS A 18 8.178 4.790 -0.131 1.00 0.00 O ATOM 221 CB CYS A 18 4.928 5.135 -0.285 1.00 0.00 C ATOM 222 SG CYS A 18 4.294 3.457 -0.603 1.00 0.00 S ATOM 0 H CYS A 18 5.397 4.680 -2.923 1.00 0.00 H new ATOM 0 HA CYS A 18 6.471 6.518 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.209 5.213 0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.126 5.853 -0.454 1.00 0.00 H new ATOM 227 N GLY A 19 7.220 3.408 -1.626 1.00 0.00 N ATOM 228 CA GLY A 19 8.255 2.400 -1.489 1.00 0.00 C ATOM 229 C GLY A 19 7.732 1.111 -0.887 1.00 0.00 C ATOM 230 O GLY A 19 8.383 0.507 -0.033 1.00 0.00 O ATOM 0 H GLY A 19 6.480 3.175 -2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.687 2.191 -2.468 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.058 2.790 -0.863 1.00 0.00 H new ATOM 234 N LYS A 20 6.553 0.689 -1.329 1.00 0.00 N ATOM 235 CA LYS A 20 5.942 -0.537 -0.828 1.00 0.00 C ATOM 236 C LYS A 20 6.196 -1.700 -1.782 1.00 0.00 C ATOM 237 O LYS A 20 6.712 -1.511 -2.883 1.00 0.00 O ATOM 238 CB LYS A 20 4.436 -0.339 -0.637 1.00 0.00 C ATOM 239 CG LYS A 20 4.078 0.406 0.637 1.00 0.00 C ATOM 240 CD LYS A 20 3.873 -0.548 1.802 1.00 0.00 C ATOM 241 CE LYS A 20 3.837 0.194 3.129 1.00 0.00 C ATOM 242 NZ LYS A 20 4.298 -0.664 4.256 1.00 0.00 N ATOM 0 H LYS A 20 6.001 1.178 -2.034 1.00 0.00 H new ATOM 0 HA LYS A 20 6.396 -0.774 0.134 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.039 0.208 -1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.948 -1.314 -0.627 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.870 1.114 0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.170 0.987 0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.941 -1.097 1.665 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.677 -1.284 1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.467 1.081 3.066 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.821 0.538 3.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.259 -0.123 5.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.681 -1.498 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.276 -0.971 4.081 1.00 0.00 H new ATOM 256 N SER A 21 5.827 -2.903 -1.352 1.00 0.00 N ATOM 257 CA SER A 21 6.018 -4.097 -2.167 1.00 0.00 C ATOM 258 C SER A 21 4.782 -4.991 -2.118 1.00 0.00 C ATOM 259 O SER A 21 3.984 -4.916 -1.182 1.00 0.00 O ATOM 260 CB SER A 21 7.244 -4.877 -1.688 1.00 0.00 C ATOM 261 OG SER A 21 7.459 -6.028 -2.486 1.00 0.00 O ATOM 0 H SER A 21 5.394 -3.076 -0.445 1.00 0.00 H new ATOM 0 HA SER A 21 6.177 -3.781 -3.198 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.124 -4.235 -1.725 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.108 -5.172 -0.648 1.00 0.00 H new ATOM 0 HG SER A 21 6.854 -6.743 -2.199 1.00 0.00 H new ATOM 267 N PHE A 22 4.630 -5.836 -3.132 1.00 0.00 N ATOM 268 CA PHE A 22 3.491 -6.744 -3.206 1.00 0.00 C ATOM 269 C PHE A 22 3.788 -7.913 -4.140 1.00 0.00 C ATOM 270 O PHE A 22 4.795 -7.915 -4.849 1.00 0.00 O ATOM 271 CB PHE A 22 2.246 -5.996 -3.688 1.00 0.00 C ATOM 272 CG PHE A 22 1.981 -4.725 -2.932 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.561 -3.532 -3.332 1.00 0.00 C ATOM 274 CD2 PHE A 22 1.152 -4.724 -1.822 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.318 -2.361 -2.639 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.906 -3.556 -1.125 1.00 0.00 C ATOM 277 CZ PHE A 22 1.490 -2.373 -1.533 1.00 0.00 C ATOM 0 H PHE A 22 5.281 -5.911 -3.914 1.00 0.00 H new ATOM 0 HA PHE A 22 3.306 -7.137 -2.206 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.359 -5.763 -4.747 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.380 -6.651 -3.596 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.210 -3.517 -4.195 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.693 -5.646 -1.498 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.775 -1.437 -2.962 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.257 -3.569 -0.262 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.300 -1.460 -0.989 1.00 0.00 H new ATOM 287 N ILE A 23 2.905 -8.906 -4.135 1.00 0.00 N ATOM 288 CA ILE A 23 3.072 -10.081 -4.981 1.00 0.00 C ATOM 289 C ILE A 23 2.035 -10.105 -6.099 1.00 0.00 C ATOM 290 O ILE A 23 2.294 -10.617 -7.188 1.00 0.00 O ATOM 291 CB ILE A 23 2.962 -11.383 -4.166 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.549 -11.539 -3.603 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.990 -11.393 -3.044 1.00 0.00 C ATOM 294 CD1 ILE A 23 0.612 -12.291 -4.522 1.00 0.00 C ATOM 0 H ILE A 23 2.067 -8.920 -3.554 1.00 0.00 H new ATOM 0 HA ILE A 23 4.070 -10.018 -5.415 1.00 0.00 H new ATOM 0 HB ILE A 23 3.165 -12.227 -4.826 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.603 -12.060 -2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.135 -10.551 -3.404 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.900 -12.319 -2.477 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.992 -11.323 -3.468 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.815 -10.544 -2.383 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.372 -12.364 -4.058 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.528 -11.760 -5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.004 -13.292 -4.701 1.00 0.00 H new ATOM 306 N GLN A 24 0.861 -9.547 -5.821 1.00 0.00 N ATOM 307 CA GLN A 24 -0.215 -9.504 -6.804 1.00 0.00 C ATOM 308 C GLN A 24 -0.300 -8.129 -7.458 1.00 0.00 C ATOM 309 O GLN A 24 -0.316 -7.105 -6.776 1.00 0.00 O ATOM 310 CB GLN A 24 -1.551 -9.852 -6.144 1.00 0.00 C ATOM 311 CG GLN A 24 -2.595 -10.370 -7.121 1.00 0.00 C ATOM 312 CD GLN A 24 -2.537 -11.875 -7.293 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.296 -12.612 -6.337 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.759 -12.339 -8.517 1.00 0.00 N ATOM 0 H GLN A 24 0.631 -9.119 -4.924 1.00 0.00 H new ATOM 0 HA GLN A 24 0.003 -10.241 -7.577 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.381 -10.604 -5.374 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.941 -8.966 -5.644 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.587 -10.086 -6.771 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.450 -9.892 -8.090 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.955 -11.691 -9.280 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.734 -13.343 -8.694 1.00 0.00 H new ATOM 323 N LYS A 25 -0.355 -8.114 -8.786 1.00 0.00 N ATOM 324 CA LYS A 25 -0.439 -6.865 -9.534 1.00 0.00 C ATOM 325 C LYS A 25 -1.614 -6.020 -9.052 1.00 0.00 C ATOM 326 O LYS A 25 -1.551 -4.791 -9.060 1.00 0.00 O ATOM 327 CB LYS A 25 -0.583 -7.152 -11.030 1.00 0.00 C ATOM 328 CG LYS A 25 -1.812 -7.974 -11.376 1.00 0.00 C ATOM 329 CD LYS A 25 -2.163 -7.860 -12.850 1.00 0.00 C ATOM 330 CE LYS A 25 -1.311 -8.792 -13.699 1.00 0.00 C ATOM 331 NZ LYS A 25 -1.250 -8.347 -15.119 1.00 0.00 N ATOM 0 H LYS A 25 -0.343 -8.953 -9.366 1.00 0.00 H new ATOM 0 HA LYS A 25 0.481 -6.306 -9.364 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.625 -6.206 -11.570 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.306 -7.679 -11.378 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.635 -9.019 -11.123 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.656 -7.639 -10.773 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.217 -8.097 -12.994 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.020 -6.831 -13.181 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.302 -8.837 -13.289 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.719 -9.802 -13.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.661 -9.007 -15.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.210 -8.328 -15.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.837 -7.394 -15.167 1.00 0.00 H new ATOM 345 N SER A 26 -2.684 -6.688 -8.631 1.00 0.00 N ATOM 346 CA SER A 26 -3.874 -5.998 -8.148 1.00 0.00 C ATOM 347 C SER A 26 -3.591 -5.288 -6.827 1.00 0.00 C ATOM 348 O SER A 26 -3.950 -4.125 -6.644 1.00 0.00 O ATOM 349 CB SER A 26 -5.027 -6.988 -7.972 1.00 0.00 C ATOM 350 OG SER A 26 -5.650 -7.270 -9.212 1.00 0.00 O ATOM 0 H SER A 26 -2.751 -7.706 -8.615 1.00 0.00 H new ATOM 0 HA SER A 26 -4.157 -5.250 -8.889 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.653 -7.912 -7.531 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.760 -6.577 -7.278 1.00 0.00 H new ATOM 0 HG SER A 26 -6.382 -7.906 -9.073 1.00 0.00 H new ATOM 356 N HIS A 27 -2.946 -5.999 -5.907 1.00 0.00 N ATOM 357 CA HIS A 27 -2.614 -5.438 -4.602 1.00 0.00 C ATOM 358 C HIS A 27 -1.910 -4.093 -4.752 1.00 0.00 C ATOM 359 O HIS A 27 -2.271 -3.115 -4.095 1.00 0.00 O ATOM 360 CB HIS A 27 -1.727 -6.406 -3.818 1.00 0.00 C ATOM 361 CG HIS A 27 -2.498 -7.392 -2.995 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.395 -7.470 -1.622 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.391 -8.342 -3.358 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.189 -8.427 -1.177 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.805 -8.972 -2.210 1.00 0.00 N ATOM 0 H HIS A 27 -2.643 -6.964 -6.041 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.543 -5.283 -4.054 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.089 -6.948 -4.516 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.069 -5.834 -3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.717 -8.563 -4.363 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.313 -8.715 -0.144 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.479 -9.736 -2.163 1.00 0.00 H new ATOM 373 N LEU A 28 -0.904 -4.050 -5.618 1.00 0.00 N ATOM 374 CA LEU A 28 -0.148 -2.825 -5.854 1.00 0.00 C ATOM 375 C LEU A 28 -1.054 -1.721 -6.389 1.00 0.00 C ATOM 376 O LEU A 28 -1.189 -0.663 -5.776 1.00 0.00 O ATOM 377 CB LEU A 28 0.992 -3.087 -6.839 1.00 0.00 C ATOM 378 CG LEU A 28 1.709 -1.849 -7.380 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.608 -1.244 -6.314 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.514 -2.201 -8.623 1.00 0.00 C ATOM 0 H LEU A 28 -0.593 -4.850 -6.169 1.00 0.00 H new ATOM 0 HA LEU A 28 0.271 -2.497 -4.903 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.729 -3.724 -6.350 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.594 -3.650 -7.683 1.00 0.00 H new ATOM 0 HG LEU A 28 0.958 -1.108 -7.655 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.110 -0.364 -6.717 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.007 -0.955 -5.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.353 -1.978 -6.007 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.018 -1.309 -8.995 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.256 -2.959 -8.373 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.845 -2.587 -9.392 1.00 0.00 H new ATOM 392 N ASN A 29 -1.676 -1.976 -7.536 1.00 0.00 N ATOM 393 CA ASN A 29 -2.571 -1.004 -8.153 1.00 0.00 C ATOM 394 C ASN A 29 -3.672 -0.586 -7.183 1.00 0.00 C ATOM 395 O ASN A 29 -4.197 0.525 -7.265 1.00 0.00 O ATOM 396 CB ASN A 29 -3.191 -1.587 -9.425 1.00 0.00 C ATOM 397 CG ASN A 29 -2.162 -1.829 -10.512 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.259 -1.017 -10.719 1.00 0.00 O ATOM 399 ND2 ASN A 29 -2.293 -2.949 -11.212 1.00 0.00 N ATOM 0 H ASN A 29 -1.576 -2.847 -8.057 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.986 -0.122 -8.413 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.690 -2.526 -9.185 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.956 -0.906 -9.798 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.630 -3.166 -11.956 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.057 -3.593 -11.006 1.00 0.00 H new ATOM 406 N ARG A 30 -4.016 -1.483 -6.264 1.00 0.00 N ATOM 407 CA ARG A 30 -5.054 -1.207 -5.278 1.00 0.00 C ATOM 408 C ARG A 30 -4.501 -0.374 -4.125 1.00 0.00 C ATOM 409 O ARG A 30 -5.256 0.253 -3.381 1.00 0.00 O ATOM 410 CB ARG A 30 -5.638 -2.515 -4.743 1.00 0.00 C ATOM 411 CG ARG A 30 -6.392 -2.354 -3.433 1.00 0.00 C ATOM 412 CD ARG A 30 -7.509 -3.378 -3.303 1.00 0.00 C ATOM 413 NE ARG A 30 -8.206 -3.269 -2.024 1.00 0.00 N ATOM 414 CZ ARG A 30 -7.789 -3.857 -0.908 1.00 0.00 C ATOM 415 NH1 ARG A 30 -6.686 -4.591 -0.914 1.00 0.00 N ATOM 416 NH2 ARG A 30 -8.478 -3.711 0.217 1.00 0.00 N ATOM 0 H ARG A 30 -3.591 -2.407 -6.182 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.844 -0.638 -5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.311 -2.935 -5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.830 -3.233 -4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.700 -2.461 -2.598 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.810 -1.349 -3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.221 -3.242 -4.117 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.095 -4.381 -3.406 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.059 -2.711 -1.986 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.155 -4.706 -1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.368 -5.041 -0.056 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.328 -3.147 0.225 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.158 -4.163 1.074 1.00 0.00 H new ATOM 430 N HIS A 31 -3.180 -0.373 -3.983 1.00 0.00 N ATOM 431 CA HIS A 31 -2.526 0.382 -2.920 1.00 0.00 C ATOM 432 C HIS A 31 -2.123 1.770 -3.409 1.00 0.00 C ATOM 433 O HIS A 31 -2.363 2.771 -2.734 1.00 0.00 O ATOM 434 CB HIS A 31 -1.295 -0.370 -2.413 1.00 0.00 C ATOM 435 CG HIS A 31 -0.267 0.518 -1.784 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.030 0.551 -0.426 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.590 1.409 -2.336 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.927 1.425 -0.169 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.321 1.959 -1.311 1.00 0.00 N ATOM 0 H HIS A 31 -2.541 -0.886 -4.590 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.235 0.496 -2.100 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.611 -1.118 -1.686 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.839 -0.907 -3.245 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.517 -0.012 0.271 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.682 1.644 -3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.320 1.662 0.808 1.00 0.00 H new ATOM 447 N ARG A 32 -1.508 1.822 -4.587 1.00 0.00 N ATOM 448 CA ARG A 32 -1.070 3.086 -5.165 1.00 0.00 C ATOM 449 C ARG A 32 -2.152 4.153 -5.023 1.00 0.00 C ATOM 450 O ARG A 32 -1.853 5.334 -4.851 1.00 0.00 O ATOM 451 CB ARG A 32 -0.713 2.900 -6.641 1.00 0.00 C ATOM 452 CG ARG A 32 0.731 2.483 -6.870 1.00 0.00 C ATOM 453 CD ARG A 32 0.967 2.061 -8.312 1.00 0.00 C ATOM 454 NE ARG A 32 0.815 3.177 -9.241 1.00 0.00 N ATOM 455 CZ ARG A 32 1.758 4.087 -9.457 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.916 4.013 -8.815 1.00 0.00 N ATOM 457 NH2 ARG A 32 1.545 5.074 -10.319 1.00 0.00 N ATOM 0 H ARG A 32 -1.302 1.003 -5.159 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.184 3.417 -4.623 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.373 2.148 -7.074 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.902 3.833 -7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.394 3.311 -6.619 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.983 1.659 -6.203 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.969 1.643 -8.408 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.265 1.270 -8.578 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.064 3.262 -9.752 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.085 3.256 -8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.638 4.714 -8.983 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.656 5.134 -10.816 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.270 5.772 -10.484 1.00 0.00 H new ATOM 471 N ARG A 33 -3.408 3.727 -5.098 1.00 0.00 N ATOM 472 CA ARG A 33 -4.534 4.646 -4.980 1.00 0.00 C ATOM 473 C ARG A 33 -4.348 5.584 -3.791 1.00 0.00 C ATOM 474 O ARG A 33 -4.466 6.803 -3.925 1.00 0.00 O ATOM 475 CB ARG A 33 -5.842 3.866 -4.827 1.00 0.00 C ATOM 476 CG ARG A 33 -5.822 2.506 -5.504 1.00 0.00 C ATOM 477 CD ARG A 33 -7.223 1.926 -5.631 1.00 0.00 C ATOM 478 NE ARG A 33 -7.587 1.117 -4.471 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.810 0.643 -4.260 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.781 0.897 -5.126 1.00 0.00 N ATOM 481 NH2 ARG A 33 -9.063 -0.086 -3.181 1.00 0.00 N ATOM 0 H ARG A 33 -3.672 2.752 -5.240 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.579 5.244 -5.890 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.053 3.731 -3.766 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.658 4.457 -5.242 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.374 2.597 -6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.195 1.823 -4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.942 2.737 -5.748 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.282 1.315 -6.532 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.863 0.904 -3.785 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.590 1.457 -5.957 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.719 0.532 -4.962 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.318 -0.283 -2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.002 -0.449 -3.020 1.00 0.00 H new ATOM 495 N ILE A 34 -4.057 5.009 -2.629 1.00 0.00 N ATOM 496 CA ILE A 34 -3.854 5.794 -1.418 1.00 0.00 C ATOM 497 C ILE A 34 -3.209 7.138 -1.736 1.00 0.00 C ATOM 498 O ILE A 34 -3.519 8.152 -1.109 1.00 0.00 O ATOM 499 CB ILE A 34 -2.974 5.043 -0.401 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.512 5.052 -0.854 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.470 3.616 -0.224 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.573 4.376 0.121 1.00 0.00 C ATOM 0 H ILE A 34 -3.957 4.002 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.839 5.960 -0.981 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.040 5.552 0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.437 4.556 -1.822 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.191 6.084 -0.999 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.838 3.098 0.498 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.498 3.630 0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.430 3.096 -1.181 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.446 4.420 -0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.619 4.886 1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.868 3.334 0.248 1.00 0.00 H new ATOM 514 N HIS A 35 -2.310 7.141 -2.716 1.00 0.00 N ATOM 515 CA HIS A 35 -1.623 8.362 -3.120 1.00 0.00 C ATOM 516 C HIS A 35 -2.473 9.165 -4.100 1.00 0.00 C ATOM 517 O HIS A 35 -2.713 10.356 -3.900 1.00 0.00 O ATOM 518 CB HIS A 35 -0.273 8.026 -3.754 1.00 0.00 C ATOM 519 CG HIS A 35 0.526 7.030 -2.971 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.749 7.143 -1.615 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.153 5.896 -3.361 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.481 6.123 -1.205 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.739 5.351 -2.245 1.00 0.00 N ATOM 0 H HIS A 35 -2.041 6.311 -3.245 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.457 8.968 -2.229 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.440 7.637 -4.758 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.308 8.942 -3.860 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.403 7.897 -1.021 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.186 5.494 -4.363 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.812 5.950 -0.192 1.00 0.00 H new ATOM 531 N THR A 36 -2.926 8.506 -5.162 1.00 0.00 N ATOM 532 CA THR A 36 -3.746 9.158 -6.174 1.00 0.00 C ATOM 533 C THR A 36 -5.205 9.232 -5.736 1.00 0.00 C ATOM 534 O THR A 36 -6.115 9.024 -6.536 1.00 0.00 O ATOM 535 CB THR A 36 -3.665 8.421 -7.524 1.00 0.00 C ATOM 536 OG1 THR A 36 -4.164 7.086 -7.385 1.00 0.00 O ATOM 537 CG2 THR A 36 -2.232 8.382 -8.034 1.00 0.00 C ATOM 0 H THR A 36 -2.738 7.520 -5.343 1.00 0.00 H new ATOM 0 HA THR A 36 -3.354 10.168 -6.295 1.00 0.00 H new ATOM 0 HB THR A 36 -4.276 8.963 -8.246 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.110 6.625 -8.248 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.200 7.857 -8.988 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.865 9.400 -8.167 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.603 7.862 -7.312 1.00 0.00 H new ATOM 545 N GLY A 37 -5.419 9.529 -4.458 1.00 0.00 N ATOM 546 CA GLY A 37 -6.770 9.626 -3.935 1.00 0.00 C ATOM 547 C GLY A 37 -6.893 9.054 -2.537 1.00 0.00 C ATOM 548 O GLY A 37 -7.086 7.851 -2.367 1.00 0.00 O ATOM 0 H GLY A 37 -4.682 9.704 -3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.078 10.671 -3.925 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.453 9.099 -4.601 1.00 0.00 H new ATOM 552 N GLU A 38 -6.778 9.919 -1.533 1.00 0.00 N ATOM 553 CA GLU A 38 -6.875 9.491 -0.143 1.00 0.00 C ATOM 554 C GLU A 38 -8.084 10.126 0.539 1.00 0.00 C ATOM 555 O GLU A 38 -7.972 11.170 1.182 1.00 0.00 O ATOM 556 CB GLU A 38 -5.598 9.856 0.617 1.00 0.00 C ATOM 557 CG GLU A 38 -5.299 8.931 1.784 1.00 0.00 C ATOM 558 CD GLU A 38 -6.498 8.727 2.690 1.00 0.00 C ATOM 559 OE1 GLU A 38 -7.363 7.893 2.351 1.00 0.00 O ATOM 560 OE2 GLU A 38 -6.571 9.403 3.738 1.00 0.00 O ATOM 0 H GLU A 38 -6.618 10.919 -1.657 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.000 8.408 -0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.756 9.838 -0.075 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.685 10.878 0.987 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.969 7.965 1.402 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.474 9.342 2.366 1.00 0.00 H new ATOM 567 N LYS A 39 -9.241 9.488 0.393 1.00 0.00 N ATOM 568 CA LYS A 39 -10.472 9.988 0.993 1.00 0.00 C ATOM 569 C LYS A 39 -10.720 11.440 0.598 1.00 0.00 C ATOM 570 O LYS A 39 -10.901 12.317 1.443 1.00 0.00 O ATOM 571 CB LYS A 39 -10.405 9.868 2.517 1.00 0.00 C ATOM 572 CG LYS A 39 -10.718 8.473 3.032 1.00 0.00 C ATOM 573 CD LYS A 39 -11.063 8.489 4.511 1.00 0.00 C ATOM 574 CE LYS A 39 -11.925 7.296 4.896 1.00 0.00 C ATOM 575 NZ LYS A 39 -11.108 6.070 5.114 1.00 0.00 N ATOM 0 H LYS A 39 -9.351 8.623 -0.136 1.00 0.00 H new ATOM 0 HA LYS A 39 -11.299 9.383 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.408 10.155 2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -11.106 10.575 2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -11.551 8.054 2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.860 7.821 2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.146 8.481 5.100 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -11.589 9.412 4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.482 7.528 5.804 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -12.658 7.109 4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.731 5.279 5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.596 5.834 4.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.425 6.239 5.880 1.00 0.00 H new ATOM 589 N PRO A 40 -10.730 11.702 -0.718 1.00 0.00 N ATOM 590 CA PRO A 40 -10.957 13.047 -1.255 1.00 0.00 C ATOM 591 C PRO A 40 -12.393 13.519 -1.050 1.00 0.00 C ATOM 592 O PRO A 40 -13.234 12.775 -0.545 1.00 0.00 O ATOM 593 CB PRO A 40 -10.654 12.889 -2.747 1.00 0.00 C ATOM 594 CG PRO A 40 -10.901 11.448 -3.033 1.00 0.00 C ATOM 595 CD PRO A 40 -10.521 10.706 -1.782 1.00 0.00 C ATOM 0 HA PRO A 40 -10.339 13.794 -0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.297 13.529 -3.351 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.625 13.167 -2.974 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -11.947 11.274 -3.287 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -10.306 11.111 -3.882 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -11.143 9.823 -1.634 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -9.486 10.365 -1.816 1.00 0.00 H new ATOM 603 N SER A 41 -12.666 14.758 -1.446 1.00 0.00 N ATOM 604 CA SER A 41 -14.000 15.329 -1.302 1.00 0.00 C ATOM 605 C SER A 41 -14.734 15.339 -2.640 1.00 0.00 C ATOM 606 O SER A 41 -14.300 15.984 -3.594 1.00 0.00 O ATOM 607 CB SER A 41 -13.911 16.752 -0.746 1.00 0.00 C ATOM 608 OG SER A 41 -13.222 16.773 0.492 1.00 0.00 O ATOM 0 H SER A 41 -11.982 15.385 -1.869 1.00 0.00 H new ATOM 0 HA SER A 41 -14.561 14.708 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.398 17.394 -1.462 1.00 0.00 H new ATOM 0 HB3 SER A 41 -14.914 17.158 -0.615 1.00 0.00 H new ATOM 0 HG SER A 41 -13.177 17.693 0.826 1.00 0.00 H new ATOM 614 N GLY A 42 -15.849 14.617 -2.701 1.00 0.00 N ATOM 615 CA GLY A 42 -16.626 14.555 -3.926 1.00 0.00 C ATOM 616 C GLY A 42 -18.110 14.734 -3.680 1.00 0.00 C ATOM 617 O GLY A 42 -18.556 14.913 -2.546 1.00 0.00 O ATOM 0 H GLY A 42 -16.228 14.074 -1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -16.279 15.327 -4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -16.455 13.595 -4.413 1.00 0.00 H new ATOM 621 N PRO A 43 -18.903 14.689 -4.761 1.00 0.00 N ATOM 622 CA PRO A 43 -20.358 14.847 -4.683 1.00 0.00 C ATOM 623 C PRO A 43 -21.036 13.655 -4.015 1.00 0.00 C ATOM 624 O PRO A 43 -22.215 13.714 -3.668 1.00 0.00 O ATOM 625 CB PRO A 43 -20.783 14.951 -6.150 1.00 0.00 C ATOM 626 CG PRO A 43 -19.714 14.240 -6.905 1.00 0.00 C ATOM 627 CD PRO A 43 -18.440 14.479 -6.143 1.00 0.00 C ATOM 0 HA PRO A 43 -20.642 15.710 -4.081 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -21.757 14.490 -6.314 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -20.866 15.991 -6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -19.931 13.174 -6.978 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -19.637 14.620 -7.924 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -17.763 13.628 -6.215 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -17.902 15.347 -6.523 1.00 0.00 H new ATOM 635 N SER A 44 -20.282 12.575 -3.837 1.00 0.00 N ATOM 636 CA SER A 44 -20.812 11.368 -3.214 1.00 0.00 C ATOM 637 C SER A 44 -20.520 11.357 -1.716 1.00 0.00 C ATOM 638 O SER A 44 -19.636 12.069 -1.240 1.00 0.00 O ATOM 639 CB SER A 44 -20.211 10.123 -3.871 1.00 0.00 C ATOM 640 OG SER A 44 -21.116 9.034 -3.823 1.00 0.00 O ATOM 0 H SER A 44 -19.303 12.511 -4.115 1.00 0.00 H new ATOM 0 HA SER A 44 -21.893 11.360 -3.357 1.00 0.00 H new ATOM 0 HB2 SER A 44 -19.956 10.342 -4.908 1.00 0.00 H new ATOM 0 HB3 SER A 44 -19.284 9.852 -3.365 1.00 0.00 H new ATOM 0 HG SER A 44 -20.709 8.252 -4.251 1.00 0.00 H new ATOM 646 N SER A 45 -21.270 10.544 -0.979 1.00 0.00 N ATOM 647 CA SER A 45 -21.096 10.443 0.465 1.00 0.00 C ATOM 648 C SER A 45 -19.824 9.673 0.806 1.00 0.00 C ATOM 649 O SER A 45 -19.354 8.849 0.022 1.00 0.00 O ATOM 650 CB SER A 45 -22.307 9.755 1.099 1.00 0.00 C ATOM 651 OG SER A 45 -22.198 9.731 2.511 1.00 0.00 O ATOM 0 H SER A 45 -22.004 9.946 -1.358 1.00 0.00 H new ATOM 0 HA SER A 45 -21.008 11.452 0.867 1.00 0.00 H new ATOM 0 HB2 SER A 45 -23.219 10.278 0.810 1.00 0.00 H new ATOM 0 HB3 SER A 45 -22.390 8.736 0.720 1.00 0.00 H new ATOM 0 HG SER A 45 -22.985 9.288 2.892 1.00 0.00 H new ATOM 657 N GLY A 46 -19.270 9.949 1.983 1.00 0.00 N ATOM 658 CA GLY A 46 -18.057 9.275 2.408 1.00 0.00 C ATOM 659 C GLY A 46 -18.336 7.940 3.068 1.00 0.00 C ATOM 660 O GLY A 46 -18.884 7.052 2.415 1.00 0.00 O ATOM 0 H GLY A 46 -19.640 10.627 2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -17.409 9.122 1.545 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -17.515 9.915 3.104 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.450 3.551 -2.088 1.00 0.00 ZN