USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 HIS : no HE2:sc= 0.436 K(o=1.7,f=-5.3!) USER MOD Set 1.2: A 25 SER OG : rot 118:sc= 1.23 USER MOD Single : A 1 ASN : amide:sc= -1.34 K(o=-1.3,f=-5.6!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0642 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0195 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.6) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 0.315 -4.452 -3.331 1.00 42.01 N ATOM 2 CA ASN A 1 0.480 -3.854 -2.011 1.00 52.12 C ATOM 3 C ASN A 1 0.359 -2.335 -2.083 1.00 54.35 C ATOM 4 O ASN A 1 0.991 -1.690 -2.920 1.00 11.31 O ATOM 5 CB ASN A 1 1.836 -4.241 -1.419 1.00 2.14 C ATOM 6 CG ASN A 1 1.801 -4.332 0.095 1.00 41.02 C ATOM 7 OD1 ASN A 1 1.394 -3.390 0.775 1.00 22.22 O ATOM 8 ND2 ASN A 1 2.229 -5.470 0.629 1.00 42.11 N ATOM 0 H1 ASN A 1 0.401 -5.486 -3.257 1.00 42.01 H new ATOM 0 H2 ASN A 1 -0.624 -4.209 -3.707 1.00 42.01 H new ATOM 0 H3 ASN A 1 1.049 -4.088 -3.971 1.00 42.01 H new ATOM 0 HA ASN A 1 -0.312 -4.234 -1.366 1.00 52.12 H new ATOM 0 HB2 ASN A 1 2.149 -5.201 -1.831 1.00 2.14 H new ATOM 0 HB3 ASN A 1 2.583 -3.507 -1.719 1.00 2.14 H new ATOM 0 HD21 ASN A 1 2.229 -5.590 1.642 1.00 42.11 H new ATOM 0 HD22 ASN A 1 2.558 -6.224 0.026 1.00 42.11 H new ATOM 15 N VAL A 2 -0.458 -1.769 -1.200 1.00 71.03 N ATOM 16 CA VAL A 2 -0.661 -0.326 -1.162 1.00 54.31 C ATOM 17 C VAL A 2 -1.033 0.213 -2.539 1.00 12.52 C ATOM 18 O VAL A 2 -0.225 0.866 -3.200 1.00 73.12 O ATOM 19 CB VAL A 2 0.598 0.405 -0.659 1.00 53.34 C ATOM 20 CG1 VAL A 2 0.336 1.899 -0.539 1.00 60.15 C ATOM 21 CG2 VAL A 2 1.053 -0.173 0.672 1.00 63.12 C ATOM 0 H VAL A 2 -0.990 -2.288 -0.501 1.00 71.03 H new ATOM 0 HA VAL A 2 -1.481 -0.140 -0.469 1.00 54.31 H new ATOM 0 HB VAL A 2 1.397 0.258 -1.385 1.00 53.34 H new ATOM 0 HG11 VAL A 2 1.237 2.399 -0.182 1.00 60.15 H new ATOM 0 HG12 VAL A 2 0.061 2.300 -1.515 1.00 60.15 H new ATOM 0 HG13 VAL A 2 -0.477 2.070 0.166 1.00 60.15 H new ATOM 0 HG21 VAL A 2 1.944 0.355 1.013 1.00 63.12 H new ATOM 0 HG22 VAL A 2 0.259 -0.058 1.409 1.00 63.12 H new ATOM 0 HG23 VAL A 2 1.283 -1.231 0.549 1.00 63.12 H new ATOM 31 N ASP A 3 -2.261 -0.063 -2.964 1.00 42.14 N ATOM 32 CA ASP A 3 -2.741 0.396 -4.263 1.00 34.24 C ATOM 33 C ASP A 3 -4.199 0.839 -4.177 1.00 5.10 C ATOM 34 O ASP A 3 -4.996 0.250 -3.447 1.00 4.24 O ATOM 35 CB ASP A 3 -2.593 -0.713 -5.306 1.00 10.31 C ATOM 36 CG ASP A 3 -1.146 -0.959 -5.687 1.00 75.20 C ATOM 37 OD1 ASP A 3 -0.715 -2.131 -5.652 1.00 42.22 O ATOM 38 OD2 ASP A 3 -0.446 0.019 -6.021 1.00 14.21 O ATOM 0 H ASP A 3 -2.942 -0.602 -2.429 1.00 42.14 H new ATOM 0 HA ASP A 3 -2.137 1.251 -4.565 1.00 34.24 H new ATOM 0 HB2 ASP A 3 -3.025 -1.635 -4.916 1.00 10.31 H new ATOM 0 HB3 ASP A 3 -3.161 -0.447 -6.198 1.00 10.31 H new ATOM 43 N VAL A 4 -4.540 1.882 -4.928 1.00 23.25 N ATOM 44 CA VAL A 4 -5.901 2.404 -4.937 1.00 2.53 C ATOM 45 C VAL A 4 -6.600 2.093 -6.255 1.00 33.41 C ATOM 46 O VAL A 4 -7.509 2.811 -6.672 1.00 72.41 O ATOM 47 CB VAL A 4 -5.919 3.927 -4.706 1.00 42.33 C ATOM 48 CG1 VAL A 4 -5.396 4.264 -3.318 1.00 63.32 C ATOM 49 CG2 VAL A 4 -5.106 4.637 -5.778 1.00 43.51 C ATOM 0 H VAL A 4 -3.892 2.382 -5.538 1.00 23.25 H new ATOM 0 HA VAL A 4 -6.434 1.914 -4.122 1.00 2.53 H new ATOM 0 HB VAL A 4 -6.950 4.275 -4.773 1.00 42.33 H new ATOM 0 HG11 VAL A 4 -5.416 5.344 -3.174 1.00 63.32 H new ATOM 0 HG12 VAL A 4 -6.024 3.786 -2.566 1.00 63.32 H new ATOM 0 HG13 VAL A 4 -4.372 3.904 -3.218 1.00 63.32 H new ATOM 0 HG21 VAL A 4 -5.129 5.712 -5.600 1.00 43.51 H new ATOM 0 HG22 VAL A 4 -4.075 4.286 -5.745 1.00 43.51 H new ATOM 0 HG23 VAL A 4 -5.531 4.422 -6.759 1.00 43.51 H new ATOM 59 N ARG A 5 -6.171 1.017 -6.906 1.00 61.32 N ATOM 60 CA ARG A 5 -6.756 0.610 -8.178 1.00 64.42 C ATOM 61 C ARG A 5 -6.650 -0.901 -8.367 1.00 4.13 C ATOM 62 O ARG A 5 -5.571 -1.428 -8.641 1.00 74.31 O ATOM 63 CB ARG A 5 -6.062 1.329 -9.336 1.00 64.23 C ATOM 64 CG ARG A 5 -4.546 1.346 -9.222 1.00 70.31 C ATOM 65 CD ARG A 5 -3.905 2.041 -10.413 1.00 73.11 C ATOM 66 NE ARG A 5 -4.553 3.314 -10.718 1.00 34.23 N ATOM 67 CZ ARG A 5 -4.464 3.921 -11.896 1.00 22.32 C ATOM 68 NH1 ARG A 5 -3.757 3.374 -12.875 1.00 71.52 N ATOM 69 NH2 ARG A 5 -5.082 5.077 -12.096 1.00 53.44 N ATOM 0 H ARG A 5 -5.421 0.411 -6.574 1.00 61.32 H new ATOM 0 HA ARG A 5 -7.811 0.885 -8.168 1.00 64.42 H new ATOM 0 HB2 ARG A 5 -6.342 0.846 -10.272 1.00 64.23 H new ATOM 0 HB3 ARG A 5 -6.426 2.355 -9.385 1.00 64.23 H new ATOM 0 HG2 ARG A 5 -4.255 1.854 -8.303 1.00 70.31 H new ATOM 0 HG3 ARG A 5 -4.174 0.324 -9.152 1.00 70.31 H new ATOM 0 HD2 ARG A 5 -2.848 2.212 -10.207 1.00 73.11 H new ATOM 0 HD3 ARG A 5 -3.958 1.389 -11.285 1.00 73.11 H new ATOM 0 HE ARG A 5 -5.104 3.762 -9.986 1.00 34.23 H new ATOM 0 HH11 ARG A 5 -3.280 2.485 -12.724 1.00 71.52 H new ATOM 0 HH12 ARG A 5 -3.690 3.842 -13.779 1.00 71.52 H new ATOM 0 HH21 ARG A 5 -5.626 5.501 -11.345 1.00 53.44 H new ATOM 0 HH22 ARG A 5 -5.013 5.542 -13.001 1.00 53.44 H new ATOM 83 N TYR A 6 -7.775 -1.591 -8.217 1.00 43.21 N ATOM 84 CA TYR A 6 -7.808 -3.041 -8.368 1.00 10.32 C ATOM 85 C TYR A 6 -9.117 -3.492 -9.008 1.00 15.05 C ATOM 86 O TYR A 6 -10.107 -2.759 -9.010 1.00 32.13 O ATOM 87 CB TYR A 6 -7.631 -3.720 -7.009 1.00 2.12 C ATOM 88 CG TYR A 6 -8.647 -3.285 -5.977 1.00 51.22 C ATOM 89 CD1 TYR A 6 -8.305 -2.390 -4.971 1.00 2.21 C ATOM 90 CD2 TYR A 6 -9.949 -3.769 -6.008 1.00 61.12 C ATOM 91 CE1 TYR A 6 -9.230 -1.990 -4.026 1.00 3.12 C ATOM 92 CE2 TYR A 6 -10.881 -3.374 -5.068 1.00 43.52 C ATOM 93 CZ TYR A 6 -10.516 -2.484 -4.079 1.00 33.11 C ATOM 94 OH TYR A 6 -11.441 -2.089 -3.140 1.00 12.31 O ATOM 0 H TYR A 6 -8.676 -1.170 -7.991 1.00 43.21 H new ATOM 0 HA TYR A 6 -6.986 -3.332 -9.022 1.00 10.32 H new ATOM 0 HB2 TYR A 6 -7.699 -4.800 -7.140 1.00 2.12 H new ATOM 0 HB3 TYR A 6 -6.630 -3.507 -6.633 1.00 2.12 H new ATOM 0 HD1 TYR A 6 -7.299 -2.000 -4.927 1.00 2.21 H new ATOM 0 HD2 TYR A 6 -10.237 -4.466 -6.781 1.00 61.12 H new ATOM 0 HE1 TYR A 6 -8.947 -1.294 -3.250 1.00 3.12 H new ATOM 0 HE2 TYR A 6 -11.889 -3.759 -5.107 1.00 43.52 H new ATOM 0 HH TYR A 6 -12.298 -2.528 -3.320 1.00 12.31 H new ATOM 104 N THR A 7 -9.116 -4.706 -9.550 1.00 40.43 N ATOM 105 CA THR A 7 -10.302 -5.257 -10.194 1.00 2.51 C ATOM 106 C THR A 7 -10.534 -6.703 -9.773 1.00 31.12 C ATOM 107 O THR A 7 -11.171 -7.474 -10.491 1.00 22.30 O ATOM 108 CB THR A 7 -10.189 -5.192 -11.729 1.00 20.42 C ATOM 109 OG1 THR A 7 -8.917 -5.700 -12.148 1.00 52.51 O ATOM 110 CG2 THR A 7 -10.360 -3.765 -12.225 1.00 1.52 C ATOM 0 H THR A 7 -8.307 -5.327 -9.556 1.00 40.43 H new ATOM 0 HA THR A 7 -11.148 -4.648 -9.874 1.00 2.51 H new ATOM 0 HB THR A 7 -10.983 -5.805 -12.156 1.00 20.42 H new ATOM 0 HG1 THR A 7 -8.853 -5.657 -13.125 1.00 52.51 H new ATOM 0 HG21 THR A 7 -10.276 -3.745 -13.312 1.00 1.52 H new ATOM 0 HG22 THR A 7 -11.341 -3.392 -11.930 1.00 1.52 H new ATOM 0 HG23 THR A 7 -9.586 -3.133 -11.790 1.00 1.52 H new ATOM 118 N TYR A 8 -10.015 -7.065 -8.605 1.00 0.22 N ATOM 119 CA TYR A 8 -10.165 -8.420 -8.089 1.00 23.31 C ATOM 120 C TYR A 8 -9.596 -8.532 -6.678 1.00 2.13 C ATOM 121 O TYR A 8 -9.267 -7.527 -6.048 1.00 3.33 O ATOM 122 CB TYR A 8 -9.467 -9.420 -9.013 1.00 21.04 C ATOM 123 CG TYR A 8 -7.963 -9.271 -9.041 1.00 4.35 C ATOM 124 CD1 TYR A 8 -7.138 -10.238 -8.478 1.00 15.43 C ATOM 125 CD2 TYR A 8 -7.365 -8.163 -9.629 1.00 13.34 C ATOM 126 CE1 TYR A 8 -5.763 -10.105 -8.500 1.00 75.32 C ATOM 127 CE2 TYR A 8 -5.991 -8.023 -9.657 1.00 13.20 C ATOM 128 CZ TYR A 8 -5.195 -8.996 -9.091 1.00 62.53 C ATOM 129 OH TYR A 8 -3.826 -8.860 -9.116 1.00 63.03 O ATOM 0 H TYR A 8 -9.487 -6.439 -7.998 1.00 0.22 H new ATOM 0 HA TYR A 8 -11.230 -8.651 -8.051 1.00 23.31 H new ATOM 0 HB2 TYR A 8 -9.718 -10.432 -8.695 1.00 21.04 H new ATOM 0 HB3 TYR A 8 -9.855 -9.299 -10.025 1.00 21.04 H new ATOM 0 HD1 TYR A 8 -7.580 -11.108 -8.015 1.00 15.43 H new ATOM 0 HD2 TYR A 8 -7.985 -7.398 -10.072 1.00 13.34 H new ATOM 0 HE1 TYR A 8 -5.137 -10.865 -8.057 1.00 75.32 H new ATOM 0 HE2 TYR A 8 -5.543 -7.156 -10.120 1.00 13.20 H new ATOM 0 HH TYR A 8 -3.589 -8.024 -9.570 1.00 63.03 H new ATOM 139 N ARG A 9 -9.483 -9.762 -6.188 1.00 62.20 N ATOM 140 CA ARG A 9 -8.954 -10.007 -4.851 1.00 74.04 C ATOM 141 C ARG A 9 -7.579 -10.664 -4.922 1.00 71.24 C ATOM 142 O ARG A 9 -7.441 -11.884 -4.830 1.00 33.15 O ATOM 143 CB ARG A 9 -9.914 -10.893 -4.055 1.00 12.22 C ATOM 144 CG ARG A 9 -10.434 -12.087 -4.839 1.00 4.13 C ATOM 145 CD ARG A 9 -11.433 -12.895 -4.026 1.00 53.40 C ATOM 146 NE ARG A 9 -12.787 -12.356 -4.131 1.00 4.43 N ATOM 147 CZ ARG A 9 -13.794 -12.743 -3.357 1.00 30.34 C ATOM 148 NH1 ARG A 9 -13.601 -13.668 -2.426 1.00 15.53 N ATOM 149 NH2 ARG A 9 -14.997 -12.206 -3.513 1.00 11.35 N ATOM 0 H ARG A 9 -9.751 -10.605 -6.697 1.00 62.20 H new ATOM 0 HA ARG A 9 -8.853 -9.047 -4.346 1.00 74.04 H new ATOM 0 HB2 ARG A 9 -9.406 -11.251 -3.159 1.00 12.22 H new ATOM 0 HB3 ARG A 9 -10.760 -10.291 -3.723 1.00 12.22 H new ATOM 0 HG2 ARG A 9 -10.906 -11.742 -5.759 1.00 4.13 H new ATOM 0 HG3 ARG A 9 -9.599 -12.725 -5.129 1.00 4.13 H new ATOM 0 HD2 ARG A 9 -11.427 -13.930 -4.369 1.00 53.40 H new ATOM 0 HD3 ARG A 9 -11.126 -12.904 -2.980 1.00 53.40 H new ATOM 0 HE ARG A 9 -12.969 -11.643 -4.838 1.00 4.43 H new ATOM 0 HH11 ARG A 9 -12.678 -14.083 -2.304 1.00 15.53 H new ATOM 0 HH12 ARG A 9 -14.376 -13.964 -1.833 1.00 15.53 H new ATOM 0 HH21 ARG A 9 -15.149 -11.495 -4.228 1.00 11.35 H new ATOM 0 HH22 ARG A 9 -15.770 -12.504 -2.918 1.00 11.35 H new ATOM 163 N PRO A 10 -6.536 -9.838 -5.092 1.00 12.14 N ATOM 164 CA PRO A 10 -5.153 -10.316 -5.179 1.00 33.21 C ATOM 165 C PRO A 10 -4.639 -10.850 -3.846 1.00 74.33 C ATOM 166 O PRO A 10 -5.237 -10.608 -2.798 1.00 1.03 O ATOM 167 CB PRO A 10 -4.371 -9.067 -5.592 1.00 12.24 C ATOM 168 CG PRO A 10 -5.195 -7.926 -5.103 1.00 50.32 C ATOM 169 CD PRO A 10 -6.627 -8.373 -5.210 1.00 43.12 C ATOM 0 HA PRO A 10 -5.053 -11.148 -5.876 1.00 33.21 H new ATOM 0 HB2 PRO A 10 -3.376 -9.057 -5.146 1.00 12.24 H new ATOM 0 HB3 PRO A 10 -4.236 -9.024 -6.673 1.00 12.24 H new ATOM 0 HG2 PRO A 10 -4.941 -7.674 -4.073 1.00 50.32 H new ATOM 0 HG3 PRO A 10 -5.019 -7.033 -5.702 1.00 50.32 H new ATOM 0 HD2 PRO A 10 -7.242 -7.944 -4.419 1.00 43.12 H new ATOM 0 HD3 PRO A 10 -7.072 -8.073 -6.159 1.00 43.12 H new ATOM 177 N SER A 11 -3.528 -11.578 -3.894 1.00 51.15 N ATOM 178 CA SER A 11 -2.936 -12.149 -2.691 1.00 24.13 C ATOM 179 C SER A 11 -2.318 -11.060 -1.819 1.00 53.54 C ATOM 180 O SER A 11 -1.113 -10.815 -1.872 1.00 40.43 O ATOM 181 CB SER A 11 -1.872 -13.185 -3.062 1.00 53.51 C ATOM 182 OG SER A 11 -2.192 -13.828 -4.284 1.00 3.04 O ATOM 0 H SER A 11 -3.020 -11.786 -4.754 1.00 51.15 H new ATOM 0 HA SER A 11 -3.728 -12.638 -2.124 1.00 24.13 H new ATOM 0 HB2 SER A 11 -0.900 -12.699 -3.147 1.00 53.51 H new ATOM 0 HB3 SER A 11 -1.789 -13.927 -2.268 1.00 53.51 H new ATOM 0 HG SER A 11 -1.497 -14.484 -4.500 1.00 3.04 H new ATOM 188 N VAL A 12 -3.154 -10.408 -1.017 1.00 51.31 N ATOM 189 CA VAL A 12 -2.692 -9.345 -0.133 1.00 11.42 C ATOM 190 C VAL A 12 -2.937 -9.701 1.329 1.00 12.52 C ATOM 191 O VAL A 12 -3.831 -10.479 1.663 1.00 11.51 O ATOM 192 CB VAL A 12 -3.391 -8.009 -0.449 1.00 5.45 C ATOM 193 CG1 VAL A 12 -2.854 -7.419 -1.744 1.00 12.41 C ATOM 194 CG2 VAL A 12 -4.898 -8.201 -0.524 1.00 43.34 C ATOM 0 H VAL A 12 -4.155 -10.598 -0.962 1.00 51.31 H new ATOM 0 HA VAL A 12 -1.621 -9.235 -0.303 1.00 11.42 H new ATOM 0 HB VAL A 12 -3.178 -7.307 0.357 1.00 5.45 H new ATOM 0 HG11 VAL A 12 -3.359 -6.476 -1.951 1.00 12.41 H new ATOM 0 HG12 VAL A 12 -1.783 -7.243 -1.647 1.00 12.41 H new ATOM 0 HG13 VAL A 12 -3.035 -8.115 -2.563 1.00 12.41 H new ATOM 0 HG21 VAL A 12 -5.376 -7.247 -0.748 1.00 43.34 H new ATOM 0 HG22 VAL A 12 -5.135 -8.919 -1.310 1.00 43.34 H new ATOM 0 HG23 VAL A 12 -5.265 -8.575 0.432 1.00 43.34 H new ATOM 204 N PRO A 13 -2.125 -9.118 2.224 1.00 35.01 N ATOM 205 CA PRO A 13 -2.235 -9.358 3.666 1.00 11.31 C ATOM 206 C PRO A 13 -3.496 -8.741 4.262 1.00 0.01 C ATOM 207 O PRO A 13 -4.152 -7.913 3.630 1.00 24.22 O ATOM 208 CB PRO A 13 -0.987 -8.678 4.235 1.00 51.23 C ATOM 209 CG PRO A 13 -0.641 -7.626 3.238 1.00 71.44 C ATOM 210 CD PRO A 13 -1.038 -8.180 1.897 1.00 34.12 C ATOM 0 HA PRO A 13 -2.302 -10.421 3.898 1.00 11.31 H new ATOM 0 HB2 PRO A 13 -1.185 -8.245 5.215 1.00 51.23 H new ATOM 0 HB3 PRO A 13 -0.171 -9.389 4.360 1.00 51.23 H new ATOM 0 HG2 PRO A 13 -1.172 -6.698 3.450 1.00 71.44 H new ATOM 0 HG3 PRO A 13 0.424 -7.397 3.266 1.00 71.44 H new ATOM 0 HD2 PRO A 13 -1.375 -7.394 1.221 1.00 34.12 H new ATOM 0 HD3 PRO A 13 -0.205 -8.685 1.408 1.00 34.12 H new ATOM 218 N ALA A 14 -3.829 -9.149 5.482 1.00 32.41 N ATOM 219 CA ALA A 14 -5.010 -8.635 6.164 1.00 52.41 C ATOM 220 C ALA A 14 -4.966 -7.114 6.266 1.00 1.21 C ATOM 221 O ALA A 14 -6.003 -6.458 6.369 1.00 51.12 O ATOM 222 CB ALA A 14 -5.133 -9.255 7.548 1.00 70.23 C ATOM 0 H ALA A 14 -3.297 -9.834 6.018 1.00 32.41 H new ATOM 0 HA ALA A 14 -5.886 -8.909 5.576 1.00 52.41 H new ATOM 0 HB1 ALA A 14 -6.020 -8.862 8.045 1.00 70.23 H new ATOM 0 HB2 ALA A 14 -5.219 -10.338 7.455 1.00 70.23 H new ATOM 0 HB3 ALA A 14 -4.248 -9.010 8.136 1.00 70.23 H new ATOM 228 N HIS A 15 -3.759 -6.558 6.238 1.00 24.21 N ATOM 229 CA HIS A 15 -3.580 -5.113 6.328 1.00 64.42 C ATOM 230 C HIS A 15 -2.992 -4.557 5.034 1.00 30.51 C ATOM 231 O HIS A 15 -2.902 -5.262 4.029 1.00 60.32 O ATOM 232 CB HIS A 15 -2.671 -4.763 7.506 1.00 23.13 C ATOM 233 CG HIS A 15 -3.031 -5.476 8.773 1.00 21.31 C ATOM 234 ND1 HIS A 15 -4.328 -5.793 9.115 1.00 34.45 N ATOM 235 CD2 HIS A 15 -2.254 -5.936 9.782 1.00 71.12 C ATOM 236 CE1 HIS A 15 -4.334 -6.416 10.281 1.00 54.23 C ATOM 237 NE2 HIS A 15 -3.088 -6.515 10.706 1.00 20.53 N ATOM 0 H HIS A 15 -2.890 -7.086 6.154 1.00 24.21 H new ATOM 0 HA HIS A 15 -4.558 -4.660 6.487 1.00 64.42 H new ATOM 0 HB2 HIS A 15 -1.641 -5.004 7.243 1.00 23.13 H new ATOM 0 HB3 HIS A 15 -2.713 -3.688 7.679 1.00 23.13 H new ATOM 0 HD1 HIS A 15 -5.154 -5.580 8.556 1.00 34.45 H new ATOM 0 HD2 HIS A 15 -1.179 -5.861 9.848 1.00 71.12 H new ATOM 0 HE1 HIS A 15 -5.209 -6.782 10.798 1.00 54.23 H new ATOM 245 N ARG A 16 -2.595 -3.290 5.067 1.00 4.33 N ATOM 246 CA ARG A 16 -2.018 -2.639 3.897 1.00 22.00 C ATOM 247 C ARG A 16 -0.607 -2.140 4.193 1.00 44.31 C ATOM 248 O ARG A 16 -0.222 -1.050 3.769 1.00 3.34 O ATOM 249 CB ARG A 16 -2.900 -1.472 3.449 1.00 22.04 C ATOM 250 CG ARG A 16 -4.273 -1.900 2.959 1.00 53.12 C ATOM 251 CD ARG A 16 -5.090 -0.709 2.481 1.00 31.41 C ATOM 252 NE ARG A 16 -6.062 -1.087 1.458 1.00 23.34 N ATOM 253 CZ ARG A 16 -6.824 -0.213 0.810 1.00 21.43 C ATOM 254 NH1 ARG A 16 -6.727 1.082 1.077 1.00 31.30 N ATOM 255 NH2 ARG A 16 -7.685 -0.635 -0.107 1.00 41.44 N ATOM 0 H ARG A 16 -2.662 -2.693 5.891 1.00 4.33 H new ATOM 0 HA ARG A 16 -1.964 -3.374 3.094 1.00 22.00 H new ATOM 0 HB2 ARG A 16 -3.020 -0.778 4.281 1.00 22.04 H new ATOM 0 HB3 ARG A 16 -2.392 -0.929 2.652 1.00 22.04 H new ATOM 0 HG2 ARG A 16 -4.163 -2.617 2.146 1.00 53.12 H new ATOM 0 HG3 ARG A 16 -4.805 -2.409 3.763 1.00 53.12 H new ATOM 0 HD2 ARG A 16 -5.611 -0.263 3.328 1.00 31.41 H new ATOM 0 HD3 ARG A 16 -4.421 0.053 2.081 1.00 31.41 H new ATOM 0 HE ARG A 16 -6.161 -2.076 1.229 1.00 23.34 H new ATOM 0 HH11 ARG A 16 -6.066 1.409 1.782 1.00 31.30 H new ATOM 0 HH12 ARG A 16 -7.313 1.751 0.578 1.00 31.30 H new ATOM 0 HH21 ARG A 16 -7.762 -1.631 -0.314 1.00 41.44 H new ATOM 0 HH22 ARG A 16 -8.270 0.036 -0.604 1.00 41.44 H new ATOM 269 N ARG A 17 0.159 -2.944 4.923 1.00 63.24 N ATOM 270 CA ARG A 17 1.527 -2.583 5.277 1.00 72.34 C ATOM 271 C ARG A 17 2.184 -3.686 6.101 1.00 30.22 C ATOM 272 O ARG A 17 1.620 -4.767 6.273 1.00 23.11 O ATOM 273 CB ARG A 17 1.544 -1.268 6.058 1.00 32.42 C ATOM 274 CG ARG A 17 2.384 -0.183 5.406 1.00 42.12 C ATOM 275 CD ARG A 17 1.522 0.970 4.916 1.00 62.03 C ATOM 276 NE ARG A 17 2.199 2.257 5.053 1.00 23.40 N ATOM 277 CZ ARG A 17 1.718 3.396 4.569 1.00 74.01 C ATOM 278 NH1 ARG A 17 0.562 3.408 3.920 1.00 53.14 N ATOM 279 NH2 ARG A 17 2.392 4.526 4.734 1.00 4.53 N ATOM 0 H ARG A 17 -0.144 -3.850 5.281 1.00 63.24 H new ATOM 0 HA ARG A 17 2.094 -2.456 4.354 1.00 72.34 H new ATOM 0 HB2 ARG A 17 0.521 -0.907 6.168 1.00 32.42 H new ATOM 0 HB3 ARG A 17 1.925 -1.456 7.062 1.00 32.42 H new ATOM 0 HG2 ARG A 17 3.119 0.189 6.120 1.00 42.12 H new ATOM 0 HG3 ARG A 17 2.939 -0.605 4.568 1.00 42.12 H new ATOM 0 HD2 ARG A 17 1.260 0.808 3.870 1.00 62.03 H new ATOM 0 HD3 ARG A 17 0.589 0.990 5.479 1.00 62.03 H new ATOM 0 HE ARG A 17 3.091 2.282 5.548 1.00 23.40 H new ATOM 0 HH11 ARG A 17 0.040 2.541 3.792 1.00 53.14 H new ATOM 0 HH12 ARG A 17 0.194 4.284 3.549 1.00 53.14 H new ATOM 0 HH21 ARG A 17 3.281 4.521 5.233 1.00 4.53 H new ATOM 0 HH22 ARG A 17 2.021 5.400 4.362 1.00 4.53 H new ATOM 293 N VAL A 18 3.380 -3.406 6.609 1.00 50.41 N ATOM 294 CA VAL A 18 4.114 -4.373 7.416 1.00 41.01 C ATOM 295 C VAL A 18 4.214 -3.915 8.867 1.00 73.43 C ATOM 296 O VAL A 18 4.358 -4.731 9.777 1.00 24.41 O ATOM 297 CB VAL A 18 5.533 -4.603 6.863 1.00 21.21 C ATOM 298 CG1 VAL A 18 6.354 -3.326 6.950 1.00 2.34 C ATOM 299 CG2 VAL A 18 6.217 -5.739 7.609 1.00 4.43 C ATOM 0 H VAL A 18 3.861 -2.517 6.476 1.00 50.41 H new ATOM 0 HA VAL A 18 3.558 -5.310 7.371 1.00 41.01 H new ATOM 0 HB VAL A 18 5.454 -4.884 5.813 1.00 21.21 H new ATOM 0 HG11 VAL A 18 7.353 -3.508 6.555 1.00 2.34 H new ATOM 0 HG12 VAL A 18 5.871 -2.542 6.367 1.00 2.34 H new ATOM 0 HG13 VAL A 18 6.427 -3.011 7.991 1.00 2.34 H new ATOM 0 HG21 VAL A 18 7.219 -5.888 7.206 1.00 4.43 H new ATOM 0 HG22 VAL A 18 6.286 -5.490 8.668 1.00 4.43 H new ATOM 0 HG23 VAL A 18 5.637 -6.654 7.489 1.00 4.43 H new ATOM 309 N ARG A 19 4.135 -2.605 9.075 1.00 71.11 N ATOM 310 CA ARG A 19 4.217 -2.038 10.416 1.00 71.34 C ATOM 311 C ARG A 19 2.878 -1.439 10.835 1.00 10.41 C ATOM 312 O ARG A 19 2.825 -0.336 11.379 1.00 55.04 O ATOM 313 CB ARG A 19 5.308 -0.968 10.474 1.00 50.42 C ATOM 314 CG ARG A 19 6.713 -1.536 10.590 1.00 0.55 C ATOM 315 CD ARG A 19 7.767 -0.447 10.457 1.00 33.21 C ATOM 316 NE ARG A 19 9.105 -1.001 10.271 1.00 61.05 N ATOM 317 CZ ARG A 19 10.190 -0.256 10.089 1.00 31.23 C ATOM 318 NH1 ARG A 19 10.095 1.066 10.071 1.00 52.11 N ATOM 319 NH2 ARG A 19 11.373 -0.834 9.927 1.00 43.04 N ATOM 0 H ARG A 19 4.014 -1.916 8.332 1.00 71.11 H new ATOM 0 HA ARG A 19 4.469 -2.841 11.109 1.00 71.34 H new ATOM 0 HB2 ARG A 19 5.248 -0.351 9.578 1.00 50.42 H new ATOM 0 HB3 ARG A 19 5.118 -0.314 11.325 1.00 50.42 H new ATOM 0 HG2 ARG A 19 6.826 -2.037 11.551 1.00 0.55 H new ATOM 0 HG3 ARG A 19 6.867 -2.289 9.817 1.00 0.55 H new ATOM 0 HD2 ARG A 19 7.520 0.195 9.612 1.00 33.21 H new ATOM 0 HD3 ARG A 19 7.755 0.180 11.348 1.00 33.21 H new ATOM 0 HE ARG A 19 9.213 -2.015 10.281 1.00 61.05 H new ATOM 0 HH11 ARG A 19 9.187 1.514 10.197 1.00 52.11 H new ATOM 0 HH12 ARG A 19 10.930 1.635 9.931 1.00 52.11 H new ATOM 0 HH21 ARG A 19 11.450 -1.851 9.942 1.00 43.04 H new ATOM 0 HH22 ARG A 19 12.206 -0.261 9.787 1.00 43.04 H new ATOM 333 N GLU A 20 1.800 -2.173 10.578 1.00 51.20 N ATOM 334 CA GLU A 20 0.461 -1.712 10.928 1.00 5.00 C ATOM 335 C GLU A 20 -0.177 -2.632 11.965 1.00 60.14 C ATOM 336 O GLU A 20 0.184 -3.804 12.076 1.00 12.43 O ATOM 337 CB GLU A 20 -0.421 -1.642 9.680 1.00 63.13 C ATOM 338 CG GLU A 20 -1.557 -0.639 9.792 1.00 24.25 C ATOM 339 CD GLU A 20 -1.064 0.779 10.005 1.00 43.04 C ATOM 340 OE1 GLU A 20 -0.934 1.192 11.176 1.00 13.41 O ATOM 341 OE2 GLU A 20 -0.808 1.475 9.000 1.00 3.33 O ATOM 0 H GLU A 20 1.827 -3.089 10.129 1.00 51.20 H new ATOM 0 HA GLU A 20 0.549 -0.714 11.358 1.00 5.00 H new ATOM 0 HB2 GLU A 20 0.199 -1.382 8.822 1.00 63.13 H new ATOM 0 HB3 GLU A 20 -0.838 -2.630 9.484 1.00 63.13 H new ATOM 0 HG2 GLU A 20 -2.161 -0.677 8.886 1.00 24.25 H new ATOM 0 HG3 GLU A 20 -2.206 -0.922 10.620 1.00 24.25 H new ATOM 348 N SER A 21 -1.127 -2.092 12.721 1.00 33.20 N ATOM 349 CA SER A 21 -1.814 -2.862 13.752 1.00 65.32 C ATOM 350 C SER A 21 -3.203 -2.292 14.021 1.00 21.41 C ATOM 351 O SER A 21 -3.454 -1.661 15.047 1.00 15.35 O ATOM 352 CB SER A 21 -0.994 -2.870 15.043 1.00 3.34 C ATOM 353 OG SER A 21 -1.406 -3.918 15.903 1.00 12.23 O ATOM 0 H SER A 21 -1.439 -1.124 12.639 1.00 33.20 H new ATOM 0 HA SER A 21 -1.924 -3.886 13.394 1.00 65.32 H new ATOM 0 HB2 SER A 21 0.063 -2.985 14.805 1.00 3.34 H new ATOM 0 HB3 SER A 21 -1.103 -1.913 15.553 1.00 3.34 H new ATOM 0 HG SER A 21 -0.865 -3.902 16.720 1.00 12.23 H new ATOM 359 N PRO A 22 -4.128 -2.520 13.077 1.00 31.21 N ATOM 360 CA PRO A 22 -5.508 -2.039 13.189 1.00 52.12 C ATOM 361 C PRO A 22 -6.292 -2.772 14.272 1.00 2.23 C ATOM 362 O PRO A 22 -5.723 -3.532 15.057 1.00 13.25 O ATOM 363 CB PRO A 22 -6.100 -2.334 11.808 1.00 21.54 C ATOM 364 CG PRO A 22 -5.285 -3.464 11.281 1.00 63.40 C ATOM 365 CD PRO A 22 -3.898 -3.266 11.828 1.00 13.41 C ATOM 0 HA PRO A 22 -5.551 -0.987 13.471 1.00 52.12 H new ATOM 0 HB2 PRO A 22 -7.154 -2.605 11.878 1.00 21.54 H new ATOM 0 HB3 PRO A 22 -6.038 -1.463 11.156 1.00 21.54 H new ATOM 0 HG2 PRO A 22 -5.696 -4.422 11.598 1.00 63.40 H new ATOM 0 HG3 PRO A 22 -5.278 -3.465 10.191 1.00 63.40 H new ATOM 0 HD2 PRO A 22 -3.400 -4.217 12.014 1.00 13.41 H new ATOM 0 HD3 PRO A 22 -3.269 -2.707 11.136 1.00 13.41 H new ATOM 373 N LEU A 23 -7.599 -2.540 14.310 1.00 52.33 N ATOM 374 CA LEU A 23 -8.462 -3.179 15.297 1.00 2.14 C ATOM 375 C LEU A 23 -8.798 -4.608 14.884 1.00 65.14 C ATOM 376 O LEU A 23 -8.634 -5.546 15.664 1.00 12.44 O ATOM 377 CB LEU A 23 -9.749 -2.372 15.477 1.00 31.35 C ATOM 378 CG LEU A 23 -9.635 -1.106 16.327 1.00 25.33 C ATOM 379 CD1 LEU A 23 -9.073 -1.435 17.702 1.00 70.11 C ATOM 380 CD2 LEU A 23 -8.766 -0.071 15.628 1.00 64.21 C ATOM 0 H LEU A 23 -8.085 -1.914 13.668 1.00 52.33 H new ATOM 0 HA LEU A 23 -7.925 -3.212 16.245 1.00 2.14 H new ATOM 0 HB2 LEU A 23 -10.119 -2.091 14.491 1.00 31.35 H new ATOM 0 HB3 LEU A 23 -10.501 -3.021 15.926 1.00 31.35 H new ATOM 0 HG LEU A 23 -10.633 -0.687 16.456 1.00 25.33 H new ATOM 0 HD11 LEU A 23 -8.999 -0.522 18.293 1.00 70.11 H new ATOM 0 HD12 LEU A 23 -9.734 -2.141 18.206 1.00 70.11 H new ATOM 0 HD13 LEU A 23 -8.083 -1.878 17.594 1.00 70.11 H new ATOM 0 HD21 LEU A 23 -8.696 0.823 16.247 1.00 64.21 H new ATOM 0 HD22 LEU A 23 -7.769 -0.481 15.469 1.00 64.21 H new ATOM 0 HD23 LEU A 23 -9.210 0.187 14.667 1.00 64.21 H new ATOM 392 N SER A 24 -9.265 -4.767 13.650 1.00 75.13 N ATOM 393 CA SER A 24 -9.626 -6.082 13.132 1.00 4.03 C ATOM 394 C SER A 24 -8.485 -7.075 13.331 1.00 65.12 C ATOM 395 O SER A 24 -8.712 -8.274 13.495 1.00 44.34 O ATOM 396 CB SER A 24 -9.983 -5.989 11.648 1.00 51.24 C ATOM 397 OG SER A 24 -10.303 -7.264 11.119 1.00 33.01 O ATOM 0 H SER A 24 -9.402 -4.002 12.990 1.00 75.13 H new ATOM 0 HA SER A 24 -10.495 -6.437 13.685 1.00 4.03 H new ATOM 0 HB2 SER A 24 -10.829 -5.314 11.516 1.00 51.24 H new ATOM 0 HB3 SER A 24 -9.146 -5.562 11.096 1.00 51.24 H new ATOM 0 HG SER A 24 -10.529 -7.177 10.169 1.00 33.01 H new ATOM 403 N SER A 25 -7.256 -6.567 13.315 1.00 55.33 N ATOM 404 CA SER A 25 -6.078 -7.408 13.489 1.00 75.31 C ATOM 405 C SER A 25 -6.208 -8.272 14.740 1.00 1.31 C ATOM 406 O SER A 25 -5.786 -9.428 14.756 1.00 73.30 O ATOM 407 CB SER A 25 -4.818 -6.546 13.579 1.00 51.31 C ATOM 408 OG SER A 25 -3.655 -7.315 13.329 1.00 24.11 O ATOM 0 H SER A 25 -7.051 -5.577 13.183 1.00 55.33 H new ATOM 0 HA SER A 25 -5.999 -8.064 12.622 1.00 75.31 H new ATOM 0 HB2 SER A 25 -4.880 -5.730 12.859 1.00 51.31 H new ATOM 0 HB3 SER A 25 -4.753 -6.094 14.569 1.00 51.31 H new ATOM 0 HG SER A 25 -3.199 -6.970 12.533 1.00 24.11 H new ATOM 414 N ASP A 26 -6.794 -7.701 15.787 1.00 42.01 N ATOM 415 CA ASP A 26 -6.981 -8.417 17.043 1.00 24.33 C ATOM 416 C ASP A 26 -8.338 -9.112 17.076 1.00 72.31 C ATOM 417 O ASP A 26 -8.525 -10.098 17.789 1.00 11.52 O ATOM 418 CB ASP A 26 -6.857 -7.456 18.226 1.00 13.14 C ATOM 419 CG ASP A 26 -5.425 -7.299 18.698 1.00 32.45 C ATOM 420 OD1 ASP A 26 -4.791 -8.326 19.022 1.00 12.20 O ATOM 421 OD2 ASP A 26 -4.938 -6.151 18.744 1.00 50.34 O ATOM 0 H ASP A 26 -7.148 -6.744 15.790 1.00 42.01 H new ATOM 0 HA ASP A 26 -6.203 -9.176 17.119 1.00 24.33 H new ATOM 0 HB2 ASP A 26 -7.251 -6.481 17.941 1.00 13.14 H new ATOM 0 HB3 ASP A 26 -7.470 -7.819 19.051 1.00 13.14 H new ATOM 426 N ALA A 27 -9.283 -8.591 16.300 1.00 63.34 N ATOM 427 CA ALA A 27 -10.623 -9.162 16.239 1.00 24.10 C ATOM 428 C ALA A 27 -10.581 -10.612 15.770 1.00 63.44 C ATOM 429 O ALA A 27 -11.498 -11.389 16.040 1.00 44.30 O ATOM 430 CB ALA A 27 -11.508 -8.333 15.320 1.00 32.45 C ATOM 0 H ALA A 27 -9.145 -7.774 15.705 1.00 63.34 H new ATOM 0 HA ALA A 27 -11.045 -9.145 17.244 1.00 24.10 H new ATOM 0 HB1 ALA A 27 -12.506 -8.771 15.284 1.00 32.45 H new ATOM 0 HB2 ALA A 27 -11.573 -7.313 15.700 1.00 32.45 H new ATOM 0 HB3 ALA A 27 -11.081 -8.320 14.317 1.00 32.45 H new ATOM 436 N ILE A 28 -9.513 -10.971 15.065 1.00 4.23 N ATOM 437 CA ILE A 28 -9.352 -12.328 14.559 1.00 73.20 C ATOM 438 C ILE A 28 -9.413 -13.348 15.691 1.00 12.01 C ATOM 439 O ILE A 28 -9.845 -14.484 15.495 1.00 31.21 O ATOM 440 CB ILE A 28 -8.020 -12.494 13.805 1.00 64.11 C ATOM 441 CG1 ILE A 28 -6.842 -12.384 14.776 1.00 51.23 C ATOM 442 CG2 ILE A 28 -7.903 -11.454 12.701 1.00 5.52 C ATOM 443 CD1 ILE A 28 -5.494 -12.566 14.114 1.00 73.51 C ATOM 0 H ILE A 28 -8.746 -10.340 14.831 1.00 4.23 H new ATOM 0 HA ILE A 28 -10.176 -12.506 13.868 1.00 73.20 H new ATOM 0 HB ILE A 28 -7.999 -13.484 13.348 1.00 64.11 H new ATOM 0 HG12 ILE A 28 -6.871 -11.408 15.260 1.00 51.23 H new ATOM 0 HG13 ILE A 28 -6.957 -13.133 15.560 1.00 51.23 H new ATOM 0 HG21 ILE A 28 -6.956 -11.584 12.177 1.00 5.52 H new ATOM 0 HG22 ILE A 28 -8.727 -11.576 11.998 1.00 5.52 H new ATOM 0 HG23 ILE A 28 -7.942 -10.455 13.136 1.00 5.52 H new ATOM 0 HD11 ILE A 28 -4.706 -12.475 14.862 1.00 73.51 H new ATOM 0 HD12 ILE A 28 -5.445 -13.553 13.653 1.00 73.51 H new ATOM 0 HD13 ILE A 28 -5.358 -11.801 13.349 1.00 73.51 H new ATOM 455 N PHE A 29 -8.979 -12.934 16.877 1.00 54.10 N ATOM 456 CA PHE A 29 -8.985 -13.811 18.042 1.00 13.10 C ATOM 457 C PHE A 29 -10.235 -13.584 18.887 1.00 11.25 C ATOM 458 O PHE A 29 -10.506 -14.330 19.828 1.00 15.05 O ATOM 459 CB PHE A 29 -7.733 -13.577 18.889 1.00 10.35 C ATOM 460 CG PHE A 29 -7.294 -14.790 19.659 1.00 14.31 C ATOM 461 CD1 PHE A 29 -6.275 -15.598 19.182 1.00 2.44 C ATOM 462 CD2 PHE A 29 -7.902 -15.122 20.859 1.00 33.20 C ATOM 463 CE1 PHE A 29 -5.869 -16.714 19.888 1.00 25.43 C ATOM 464 CE2 PHE A 29 -7.500 -16.237 21.569 1.00 30.44 C ATOM 465 CZ PHE A 29 -6.483 -17.035 21.083 1.00 62.11 C ATOM 0 H PHE A 29 -8.619 -11.997 17.057 1.00 54.10 H new ATOM 0 HA PHE A 29 -8.989 -14.842 17.690 1.00 13.10 H new ATOM 0 HB2 PHE A 29 -6.919 -13.255 18.239 1.00 10.35 H new ATOM 0 HB3 PHE A 29 -7.924 -12.763 19.588 1.00 10.35 H new ATOM 0 HD1 PHE A 29 -5.792 -15.353 18.247 1.00 2.44 H new ATOM 0 HD2 PHE A 29 -8.699 -14.503 21.243 1.00 33.20 H new ATOM 0 HE1 PHE A 29 -5.072 -17.335 19.506 1.00 25.43 H new ATOM 0 HE2 PHE A 29 -7.981 -16.484 22.504 1.00 30.44 H new ATOM 0 HZ PHE A 29 -6.169 -17.908 21.636 1.00 62.11 H new ATOM 475 N LYS A 30 -10.993 -12.547 18.546 1.00 60.55 N ATOM 476 CA LYS A 30 -12.215 -12.220 19.271 1.00 62.22 C ATOM 477 C LYS A 30 -13.279 -13.292 19.055 1.00 1.44 C ATOM 478 O LYS A 30 -14.160 -13.481 19.894 1.00 43.21 O ATOM 479 CB LYS A 30 -12.749 -10.858 18.822 1.00 32.14 C ATOM 480 CG LYS A 30 -13.892 -10.341 19.679 1.00 74.34 C ATOM 481 CD LYS A 30 -14.233 -8.899 19.343 1.00 70.14 C ATOM 482 CE LYS A 30 -15.151 -8.285 20.389 1.00 44.13 C ATOM 483 NZ LYS A 30 -14.384 -7.673 21.509 1.00 45.13 N ATOM 0 H LYS A 30 -10.782 -11.918 17.771 1.00 60.55 H new ATOM 0 HA LYS A 30 -11.978 -12.178 20.334 1.00 62.22 H new ATOM 0 HB2 LYS A 30 -11.935 -10.133 18.841 1.00 32.14 H new ATOM 0 HB3 LYS A 30 -13.086 -10.932 17.788 1.00 32.14 H new ATOM 0 HG2 LYS A 30 -14.771 -10.968 19.531 1.00 74.34 H new ATOM 0 HG3 LYS A 30 -13.621 -10.416 20.732 1.00 74.34 H new ATOM 0 HD2 LYS A 30 -13.316 -8.314 19.274 1.00 70.14 H new ATOM 0 HD3 LYS A 30 -14.713 -8.856 18.365 1.00 70.14 H new ATOM 0 HE2 LYS A 30 -15.778 -7.526 19.921 1.00 44.13 H new ATOM 0 HE3 LYS A 30 -15.818 -9.052 20.782 1.00 44.13 H new ATOM 0 HZ1 LYS A 30 -15.045 -7.266 22.201 1.00 45.13 H new ATOM 0 HZ2 LYS A 30 -13.804 -8.402 21.972 1.00 45.13 H new ATOM 0 HZ3 LYS A 30 -13.766 -6.923 21.138 1.00 45.13 H new ATOM 497 N GLN A 31 -13.190 -13.990 17.928 1.00 43.40 N ATOM 498 CA GLN A 31 -14.145 -15.042 17.604 1.00 31.53 C ATOM 499 C GLN A 31 -13.982 -16.233 18.543 1.00 64.41 C ATOM 500 O GLN A 31 -14.953 -16.913 18.874 1.00 20.20 O ATOM 501 CB GLN A 31 -13.967 -15.493 16.153 1.00 33.34 C ATOM 502 CG GLN A 31 -15.032 -16.472 15.685 1.00 13.15 C ATOM 503 CD GLN A 31 -14.729 -17.901 16.088 1.00 25.50 C ATOM 504 OE1 GLN A 31 -13.611 -18.386 15.906 1.00 10.34 O ATOM 505 NE2 GLN A 31 -15.724 -18.586 16.639 1.00 73.04 N ATOM 0 H GLN A 31 -12.466 -13.846 17.224 1.00 43.40 H new ATOM 0 HA GLN A 31 -15.149 -14.638 17.730 1.00 31.53 H new ATOM 0 HB2 GLN A 31 -13.981 -14.617 15.505 1.00 33.34 H new ATOM 0 HB3 GLN A 31 -12.986 -15.956 16.043 1.00 33.34 H new ATOM 0 HG2 GLN A 31 -15.997 -16.179 16.099 1.00 13.15 H new ATOM 0 HG3 GLN A 31 -15.120 -16.416 14.600 1.00 13.15 H new ATOM 0 HE21 GLN A 31 -16.634 -18.146 16.771 1.00 73.04 H new ATOM 0 HE22 GLN A 31 -15.578 -19.553 16.930 1.00 73.04 H new ATOM 514 N SER A 32 -12.747 -16.480 18.968 1.00 63.41 N ATOM 515 CA SER A 32 -12.455 -17.592 19.865 1.00 32.23 C ATOM 516 C SER A 32 -13.242 -17.461 21.166 1.00 71.22 C ATOM 517 O SER A 32 -13.542 -18.456 21.827 1.00 64.22 O ATOM 518 CB SER A 32 -10.957 -17.653 20.167 1.00 45.53 C ATOM 519 OG SER A 32 -10.639 -18.790 20.951 1.00 54.52 O ATOM 0 H SER A 32 -11.932 -15.925 18.706 1.00 63.41 H new ATOM 0 HA SER A 32 -12.756 -18.515 19.369 1.00 32.23 H new ATOM 0 HB2 SER A 32 -10.396 -17.683 19.233 1.00 45.53 H new ATOM 0 HB3 SER A 32 -10.652 -16.748 20.693 1.00 45.53 H new ATOM 0 HG SER A 32 -9.675 -18.806 21.128 1.00 54.52 H new ATOM 525 N HIS A 33 -13.574 -16.226 21.527 1.00 13.14 N ATOM 526 CA HIS A 33 -14.327 -15.963 22.749 1.00 72.13 C ATOM 527 C HIS A 33 -15.714 -15.417 22.425 1.00 54.22 C ATOM 528 O HIS A 33 -15.952 -14.211 22.509 1.00 73.43 O ATOM 529 CB HIS A 33 -13.571 -14.974 23.636 1.00 11.21 C ATOM 530 CG HIS A 33 -13.898 -15.104 25.092 1.00 52.02 C ATOM 531 ND1 HIS A 33 -13.042 -15.678 26.007 1.00 4.03 N ATOM 532 CD2 HIS A 33 -14.996 -14.729 25.790 1.00 44.44 C ATOM 533 CE1 HIS A 33 -13.599 -15.652 27.205 1.00 44.31 C ATOM 534 NE2 HIS A 33 -14.785 -15.080 27.100 1.00 22.12 N ATOM 0 H HIS A 33 -13.334 -15.392 20.992 1.00 13.14 H new ATOM 0 HA HIS A 33 -14.443 -16.905 23.285 1.00 72.13 H new ATOM 0 HB2 HIS A 33 -12.500 -15.120 23.498 1.00 11.21 H new ATOM 0 HB3 HIS A 33 -13.798 -13.959 23.310 1.00 11.21 H new ATOM 0 HD2 HIS A 33 -15.874 -14.244 25.390 1.00 44.44 H new ATOM 0 HE1 HIS A 33 -13.159 -16.033 28.115 1.00 44.31 H new ATOM 0 HE2 HIS A 33 -15.438 -14.924 27.868 1.00 22.12 H new TER 542 HIS A 33