USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 9 CYS SG : rot -179:sc= 0.403 USER MOD Set 1.2: A 11 CYS SG : rot -70:sc= -0.755 USER MOD Set 1.3: A 19 MET CE :methyl 161:sc= -7.44! (180deg=-4.82!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.39 K(o=-9.1,f=-7.3) USER MOD Set 1.5: A 36 CYS SG : rot 123:sc= 0.084 USER MOD Set 2.1: A 22 CYS SG : rot 133:sc= 0.732 USER MOD Set 2.2: A 24 ASN : amide:sc= -0.757 X(o=-0.42,f=-0.68) USER MOD Set 2.3: A 27 CYS SG : rot -145:sc= -0.824 USER MOD Set 2.4: A 49 CYS SG : rot -148:sc= 0.117 USER MOD Set 2.5: A 52 CYS SG : rot 140:sc= 0.313 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.0442 X(o=-0.044,f=0) USER MOD Single : A 15 SER OG : rot 46:sc= 0.819 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 TYR OH : rot 165:sc= 0 USER MOD Single : A 40 THR OG1 : rot 116:sc= 0.519 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 20:sc= 1.27 USER MOD Single : A 51 GLN : amide:sc= -3.82! C(o=-3.8!,f=-12!) USER MOD Single : A 53 THR OG1 : rot 81:sc= 0.0417 USER MOD Single : A 56 MET CE :methyl -105:sc= -0.0231 (180deg=-2.07!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.823 11.248 4.012 1.00 0.00 N ATOM 60 CA GLY A 7 8.601 9.813 4.018 1.00 0.00 C ATOM 61 C GLY A 7 7.536 9.388 3.027 1.00 0.00 C ATOM 62 O GLY A 7 6.414 9.894 3.056 1.00 0.00 O ATOM 0 HA2 GLY A 7 9.535 9.303 3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.308 9.498 5.019 1.00 0.00 H new ATOM 66 N TYR A 8 7.888 8.457 2.148 1.00 0.00 N ATOM 67 CA TYR A 8 6.955 7.966 1.140 1.00 0.00 C ATOM 68 C TYR A 8 6.501 6.546 1.463 1.00 0.00 C ATOM 69 O TYR A 8 5.339 6.313 1.797 1.00 0.00 O ATOM 70 CB TYR A 8 7.602 8.003 -0.246 1.00 0.00 C ATOM 71 CG TYR A 8 7.524 9.358 -0.913 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.364 10.395 -0.525 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.612 9.601 -1.932 1.00 0.00 C ATOM 74 CE1 TYR A 8 8.296 11.634 -1.131 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.538 10.836 -2.546 1.00 0.00 C ATOM 76 CZ TYR A 8 7.382 11.850 -2.142 1.00 0.00 C ATOM 77 OH TYR A 8 7.311 13.082 -2.749 1.00 0.00 O ATOM 0 H TYR A 8 8.812 8.027 2.113 1.00 0.00 H new ATOM 0 HA TYR A 8 6.081 8.617 1.144 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.648 7.710 -0.158 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.117 7.264 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.082 10.229 0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.949 8.810 -2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.955 12.430 -0.815 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.824 11.007 -3.338 1.00 0.00 H new ATOM 0 HH TYR A 8 6.617 13.066 -3.440 1.00 0.00 H new ATOM 87 N CYS A 9 7.427 5.598 1.363 1.00 0.00 N ATOM 88 CA CYS A 9 7.126 4.200 1.644 1.00 0.00 C ATOM 89 C CYS A 9 6.331 4.065 2.940 1.00 0.00 C ATOM 90 O CYS A 9 6.286 4.991 3.751 1.00 0.00 O ATOM 91 CB CYS A 9 8.418 3.387 1.738 1.00 0.00 C ATOM 92 SG CYS A 9 8.156 1.602 1.990 1.00 0.00 S ATOM 0 H CYS A 9 8.394 5.774 1.089 1.00 0.00 H new ATOM 0 HA CYS A 9 6.520 3.813 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.994 3.533 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 9 9.020 3.775 2.560 1.00 0.00 H new ATOM 0 HG CYS A 9 9.306 1.001 2.067 1.00 0.00 H new ATOM 97 N ILE A 10 5.707 2.907 3.127 1.00 0.00 N ATOM 98 CA ILE A 10 4.916 2.651 4.325 1.00 0.00 C ATOM 99 C ILE A 10 5.731 2.909 5.587 1.00 0.00 C ATOM 100 O ILE A 10 5.177 3.185 6.652 1.00 0.00 O ATOM 101 CB ILE A 10 4.391 1.203 4.353 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.534 0.218 4.101 1.00 0.00 C ATOM 103 CG2 ILE A 10 3.289 1.020 3.320 1.00 0.00 C ATOM 104 CD1 ILE A 10 5.180 -1.215 4.432 1.00 0.00 C ATOM 0 H ILE A 10 5.734 2.131 2.465 1.00 0.00 H new ATOM 0 HA ILE A 10 4.069 3.336 4.297 1.00 0.00 H new ATOM 0 HB ILE A 10 3.975 1.002 5.340 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.830 0.278 3.054 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.398 0.517 4.695 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.928 -0.008 3.351 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.467 1.700 3.541 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.682 1.236 2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.037 -1.858 4.229 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.912 -1.289 5.486 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.336 -1.532 3.820 1.00 0.00 H new ATOM 116 N CYS A 11 7.051 2.819 5.462 1.00 0.00 N ATOM 117 CA CYS A 11 7.944 3.043 6.592 1.00 0.00 C ATOM 118 C CYS A 11 8.238 4.531 6.766 1.00 0.00 C ATOM 119 O CYS A 11 9.131 4.913 7.520 1.00 0.00 O ATOM 120 CB CYS A 11 9.252 2.273 6.397 1.00 0.00 C ATOM 121 SG CYS A 11 10.134 2.685 4.858 1.00 0.00 S ATOM 0 H CYS A 11 7.526 2.592 4.588 1.00 0.00 H new ATOM 0 HA CYS A 11 7.448 2.680 7.492 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.908 2.472 7.244 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.037 1.204 6.405 1.00 0.00 H new ATOM 0 HG CYS A 11 9.470 2.222 3.840 1.00 0.00 H new ATOM 126 N ASN A 12 7.479 5.364 6.062 1.00 0.00 N ATOM 127 CA ASN A 12 7.658 6.810 6.137 1.00 0.00 C ATOM 128 C ASN A 12 9.129 7.185 5.982 1.00 0.00 C ATOM 129 O ASN A 12 9.674 7.942 6.784 1.00 0.00 O ATOM 130 CB ASN A 12 7.123 7.342 7.468 1.00 0.00 C ATOM 131 CG ASN A 12 5.608 7.304 7.539 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.926 8.119 6.917 1.00 0.00 O ATOM 133 ND2 ASN A 12 5.075 6.354 8.298 1.00 0.00 N ATOM 0 H ASN A 12 6.734 5.063 5.433 1.00 0.00 H new ATOM 0 HA ASN A 12 7.097 7.263 5.320 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.537 6.751 8.285 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.465 8.367 7.610 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.061 6.278 8.383 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.679 5.700 8.796 1.00 0.00 H new ATOM 140 N GLN A 13 9.764 6.649 4.944 1.00 0.00 N ATOM 141 CA GLN A 13 11.171 6.928 4.684 1.00 0.00 C ATOM 142 C GLN A 13 11.363 7.499 3.283 1.00 0.00 C ATOM 143 O GLN A 13 10.494 7.363 2.421 1.00 0.00 O ATOM 144 CB GLN A 13 12.004 5.654 4.847 1.00 0.00 C ATOM 145 CG GLN A 13 12.089 5.163 6.283 1.00 0.00 C ATOM 146 CD GLN A 13 13.274 5.744 7.028 1.00 0.00 C ATOM 147 OE1 GLN A 13 14.309 5.093 7.177 1.00 0.00 O ATOM 148 NE2 GLN A 13 13.130 6.976 7.502 1.00 0.00 N ATOM 0 H GLN A 13 9.327 6.020 4.271 1.00 0.00 H new ATOM 0 HA GLN A 13 11.508 7.670 5.408 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.574 4.867 4.227 1.00 0.00 H new ATOM 0 HB3 GLN A 13 13.012 5.838 4.474 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.170 5.425 6.808 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.159 4.075 6.288 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.255 7.480 7.356 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.894 7.419 8.012 1.00 0.00 H new ATOM 157 N VAL A 14 12.507 8.139 3.061 1.00 0.00 N ATOM 158 CA VAL A 14 12.813 8.731 1.765 1.00 0.00 C ATOM 159 C VAL A 14 12.726 7.692 0.652 1.00 0.00 C ATOM 160 O VAL A 14 12.878 6.495 0.894 1.00 0.00 O ATOM 161 CB VAL A 14 14.217 9.363 1.754 1.00 0.00 C ATOM 162 CG1 VAL A 14 14.253 10.601 2.636 1.00 0.00 C ATOM 163 CG2 VAL A 14 15.260 8.350 2.200 1.00 0.00 C ATOM 0 H VAL A 14 13.237 8.260 3.763 1.00 0.00 H new ATOM 0 HA VAL A 14 12.071 9.510 1.590 1.00 0.00 H new ATOM 0 HB VAL A 14 14.451 9.667 0.734 1.00 0.00 H new ATOM 0 HG11 VAL A 14 15.253 11.033 2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.534 11.332 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.998 10.326 3.659 1.00 0.00 H new ATOM 0 HG21 VAL A 14 16.246 8.813 2.186 1.00 0.00 H new ATOM 0 HG22 VAL A 14 15.031 8.013 3.211 1.00 0.00 H new ATOM 0 HG23 VAL A 14 15.251 7.496 1.523 1.00 0.00 H new ATOM 173 N SER A 15 12.481 8.159 -0.568 1.00 0.00 N ATOM 174 CA SER A 15 12.371 7.269 -1.719 1.00 0.00 C ATOM 175 C SER A 15 13.751 6.883 -2.241 1.00 0.00 C ATOM 176 O SER A 15 14.295 7.536 -3.132 1.00 0.00 O ATOM 177 CB SER A 15 11.561 7.938 -2.831 1.00 0.00 C ATOM 178 OG SER A 15 12.167 9.151 -3.245 1.00 0.00 O ATOM 0 H SER A 15 12.355 9.148 -0.785 1.00 0.00 H new ATOM 0 HA SER A 15 11.857 6.363 -1.399 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.477 7.261 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.548 8.135 -2.479 1.00 0.00 H new ATOM 0 HG SER A 15 13.129 9.011 -3.366 1.00 0.00 H new ATOM 184 N TYR A 16 14.312 5.818 -1.680 1.00 0.00 N ATOM 185 CA TYR A 16 15.630 5.345 -2.086 1.00 0.00 C ATOM 186 C TYR A 16 15.587 3.866 -2.461 1.00 0.00 C ATOM 187 O TYR A 16 14.559 3.206 -2.312 1.00 0.00 O ATOM 188 CB TYR A 16 16.644 5.568 -0.963 1.00 0.00 C ATOM 189 CG TYR A 16 16.550 4.549 0.149 1.00 0.00 C ATOM 190 CD1 TYR A 16 17.165 3.307 0.034 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.847 4.825 1.315 1.00 0.00 C ATOM 192 CE1 TYR A 16 17.082 2.372 1.047 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.760 3.896 2.334 1.00 0.00 C ATOM 194 CZ TYR A 16 16.378 2.671 2.195 1.00 0.00 C ATOM 195 OH TYR A 16 16.293 1.743 3.207 1.00 0.00 O ATOM 0 H TYR A 16 13.875 5.266 -0.943 1.00 0.00 H new ATOM 0 HA TYR A 16 15.938 5.915 -2.963 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.650 5.543 -1.383 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.497 6.564 -0.545 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.717 3.069 -0.863 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.360 5.782 1.427 1.00 0.00 H new ATOM 0 HE1 TYR A 16 17.566 1.412 0.941 1.00 0.00 H new ATOM 0 HE2 TYR A 16 15.211 4.128 3.235 1.00 0.00 H new ATOM 0 HH TYR A 16 15.763 2.111 3.945 1.00 0.00 H new ATOM 205 N GLY A 17 16.712 3.352 -2.947 1.00 0.00 N ATOM 206 CA GLY A 17 16.783 1.956 -3.335 1.00 0.00 C ATOM 207 C GLY A 17 15.726 1.583 -4.355 1.00 0.00 C ATOM 208 O GLY A 17 14.896 2.411 -4.728 1.00 0.00 O ATOM 0 H GLY A 17 17.576 3.878 -3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.770 1.746 -3.746 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.667 1.330 -2.450 1.00 0.00 H new ATOM 212 N GLU A 18 15.757 0.334 -4.808 1.00 0.00 N ATOM 213 CA GLU A 18 14.795 -0.145 -5.793 1.00 0.00 C ATOM 214 C GLU A 18 13.368 -0.010 -5.270 1.00 0.00 C ATOM 215 O GLU A 18 12.938 -0.772 -4.405 1.00 0.00 O ATOM 216 CB GLU A 18 15.082 -1.605 -6.152 1.00 0.00 C ATOM 217 CG GLU A 18 16.424 -1.811 -6.834 1.00 0.00 C ATOM 218 CD GLU A 18 17.595 -1.574 -5.900 1.00 0.00 C ATOM 219 OE1 GLU A 18 17.442 -1.815 -4.684 1.00 0.00 O ATOM 220 OE2 GLU A 18 18.664 -1.148 -6.384 1.00 0.00 O ATOM 0 H GLU A 18 16.438 -0.364 -4.509 1.00 0.00 H new ATOM 0 HA GLU A 18 14.895 0.468 -6.689 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.049 -2.207 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.291 -1.972 -6.806 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.476 -2.827 -7.226 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.502 -1.136 -7.687 1.00 0.00 H new ATOM 227 N MET A 19 12.639 0.966 -5.802 1.00 0.00 N ATOM 228 CA MET A 19 11.260 1.201 -5.390 1.00 0.00 C ATOM 229 C MET A 19 10.285 0.763 -6.478 1.00 0.00 C ATOM 230 O MET A 19 10.561 0.912 -7.669 1.00 0.00 O ATOM 231 CB MET A 19 11.048 2.680 -5.063 1.00 0.00 C ATOM 232 CG MET A 19 11.850 3.158 -3.863 1.00 0.00 C ATOM 233 SD MET A 19 11.017 4.471 -2.950 1.00 0.00 S ATOM 234 CE MET A 19 9.630 3.575 -2.257 1.00 0.00 C ATOM 0 H MET A 19 12.980 1.606 -6.519 1.00 0.00 H new ATOM 0 HA MET A 19 11.068 0.608 -4.496 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.319 3.278 -5.933 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.989 2.854 -4.874 1.00 0.00 H new ATOM 0 HG2 MET A 19 12.034 2.316 -3.195 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.823 3.516 -4.200 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.219 4.134 -1.417 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.861 3.448 -3.019 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.965 2.597 -1.912 1.00 0.00 H new ATOM 244 N VAL A 20 9.143 0.223 -6.062 1.00 0.00 N ATOM 245 CA VAL A 20 8.127 -0.234 -7.002 1.00 0.00 C ATOM 246 C VAL A 20 6.893 0.659 -6.955 1.00 0.00 C ATOM 247 O VAL A 20 6.107 0.601 -6.010 1.00 0.00 O ATOM 248 CB VAL A 20 7.707 -1.687 -6.711 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.594 -1.921 -5.212 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.396 -2.013 -7.410 1.00 0.00 C ATOM 0 H VAL A 20 8.899 0.092 -5.080 1.00 0.00 H new ATOM 0 HA VAL A 20 8.570 -0.184 -7.997 1.00 0.00 H new ATOM 0 HB VAL A 20 8.476 -2.354 -7.101 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.296 -2.953 -5.026 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.558 -1.731 -4.740 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.846 -1.247 -4.794 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.115 -3.044 -7.193 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.616 -1.341 -7.052 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.517 -1.888 -8.486 1.00 0.00 H new ATOM 260 N GLY A 21 6.727 1.485 -7.983 1.00 0.00 N ATOM 261 CA GLY A 21 5.585 2.379 -8.040 1.00 0.00 C ATOM 262 C GLY A 21 4.267 1.633 -8.089 1.00 0.00 C ATOM 263 O GLY A 21 4.070 0.759 -8.933 1.00 0.00 O ATOM 0 H GLY A 21 7.363 1.551 -8.778 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.596 3.034 -7.169 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.671 3.017 -8.919 1.00 0.00 H new ATOM 267 N CYS A 22 3.360 1.978 -7.180 1.00 0.00 N ATOM 268 CA CYS A 22 2.054 1.333 -7.120 1.00 0.00 C ATOM 269 C CYS A 22 1.280 1.551 -8.417 1.00 0.00 C ATOM 270 O CYS A 22 1.089 2.685 -8.855 1.00 0.00 O ATOM 271 CB CYS A 22 1.249 1.874 -5.936 1.00 0.00 C ATOM 272 SG CYS A 22 -0.395 1.113 -5.745 1.00 0.00 S ATOM 0 H CYS A 22 3.506 2.701 -6.475 1.00 0.00 H new ATOM 0 HA CYS A 22 2.211 0.263 -6.986 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.819 1.716 -5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.128 2.951 -6.055 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.581 0.788 -4.500 1.00 0.00 H new ATOM 277 N ASP A 23 0.838 0.456 -9.026 1.00 0.00 N ATOM 278 CA ASP A 23 0.084 0.526 -10.272 1.00 0.00 C ATOM 279 C ASP A 23 -1.033 1.560 -10.174 1.00 0.00 C ATOM 280 O ASP A 23 -1.322 2.269 -11.137 1.00 0.00 O ATOM 281 CB ASP A 23 -0.501 -0.844 -10.617 1.00 0.00 C ATOM 282 CG ASP A 23 -1.307 -0.823 -11.900 1.00 0.00 C ATOM 283 OD1 ASP A 23 -0.704 -0.636 -12.977 1.00 0.00 O ATOM 284 OD2 ASP A 23 -2.543 -0.994 -11.828 1.00 0.00 O ATOM 0 H ASP A 23 0.989 -0.490 -8.677 1.00 0.00 H new ATOM 0 HA ASP A 23 0.768 0.830 -11.065 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.308 -1.568 -10.712 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.136 -1.181 -9.798 1.00 0.00 H new ATOM 289 N ASN A 24 -1.658 1.639 -9.004 1.00 0.00 N ATOM 290 CA ASN A 24 -2.745 2.585 -8.780 1.00 0.00 C ATOM 291 C ASN A 24 -2.204 3.996 -8.571 1.00 0.00 C ATOM 292 O ASN A 24 -1.711 4.328 -7.493 1.00 0.00 O ATOM 293 CB ASN A 24 -3.577 2.161 -7.568 1.00 0.00 C ATOM 294 CG ASN A 24 -4.922 2.859 -7.518 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.564 3.070 -8.547 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.356 3.221 -6.316 1.00 0.00 N ATOM 0 H ASN A 24 -1.430 1.059 -8.196 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.380 2.586 -9.666 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.731 1.082 -7.596 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.023 2.380 -6.655 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.255 3.694 -6.219 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.791 3.026 -5.490 1.00 0.00 H new ATOM 303 N GLN A 25 -2.300 4.821 -9.609 1.00 0.00 N ATOM 304 CA GLN A 25 -1.820 6.196 -9.538 1.00 0.00 C ATOM 305 C GLN A 25 -2.539 6.968 -8.437 1.00 0.00 C ATOM 306 O GLN A 25 -2.030 7.969 -7.933 1.00 0.00 O ATOM 307 CB GLN A 25 -2.019 6.898 -10.883 1.00 0.00 C ATOM 308 CG GLN A 25 -3.464 6.914 -11.352 1.00 0.00 C ATOM 309 CD GLN A 25 -3.617 7.481 -12.750 1.00 0.00 C ATOM 310 OE1 GLN A 25 -4.069 6.792 -13.665 1.00 0.00 O ATOM 311 NE2 GLN A 25 -3.240 8.742 -12.923 1.00 0.00 N ATOM 0 H GLN A 25 -2.705 4.561 -10.508 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.756 6.171 -9.303 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.660 7.924 -10.805 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.407 6.402 -11.636 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.860 5.899 -11.330 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.061 7.504 -10.657 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.871 9.276 -12.137 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.320 9.177 -13.842 1.00 0.00 H new ATOM 320 N ASP A 26 -3.725 6.496 -8.069 1.00 0.00 N ATOM 321 CA ASP A 26 -4.515 7.142 -7.027 1.00 0.00 C ATOM 322 C ASP A 26 -3.862 6.963 -5.660 1.00 0.00 C ATOM 323 O ASP A 26 -4.292 7.558 -4.672 1.00 0.00 O ATOM 324 CB ASP A 26 -5.934 6.572 -7.006 1.00 0.00 C ATOM 325 CG ASP A 26 -6.912 7.481 -6.287 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.815 8.714 -6.460 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.776 6.958 -5.552 1.00 0.00 O ATOM 0 H ASP A 26 -4.160 5.669 -8.477 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.563 8.208 -7.250 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.274 6.414 -8.029 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.924 5.597 -6.519 1.00 0.00 H new ATOM 332 N CYS A 27 -2.820 6.139 -5.612 1.00 0.00 N ATOM 333 CA CYS A 27 -2.108 5.879 -4.367 1.00 0.00 C ATOM 334 C CYS A 27 -1.435 7.148 -3.850 1.00 0.00 C ATOM 335 O CYS A 27 -0.796 7.890 -4.597 1.00 0.00 O ATOM 336 CB CYS A 27 -1.062 4.782 -4.573 1.00 0.00 C ATOM 337 SG CYS A 27 -0.675 3.831 -3.067 1.00 0.00 S ATOM 0 H CYS A 27 -2.450 5.640 -6.421 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.834 5.545 -3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.417 4.096 -5.342 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.145 5.235 -4.949 1.00 0.00 H new ATOM 0 HG CYS A 27 0.585 3.512 -3.067 1.00 0.00 H new ATOM 342 N PRO A 28 -1.580 7.404 -2.542 1.00 0.00 N ATOM 343 CA PRO A 28 -0.993 8.581 -1.896 1.00 0.00 C ATOM 344 C PRO A 28 0.527 8.499 -1.811 1.00 0.00 C ATOM 345 O PRO A 28 1.206 9.516 -1.663 1.00 0.00 O ATOM 346 CB PRO A 28 -1.609 8.561 -0.494 1.00 0.00 C ATOM 347 CG PRO A 28 -1.951 7.131 -0.252 1.00 0.00 C ATOM 348 CD PRO A 28 -2.328 6.563 -1.592 1.00 0.00 C ATOM 0 HA PRO A 28 -1.197 9.495 -2.453 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.907 8.932 0.252 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.494 9.194 -0.441 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.104 6.594 0.175 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -2.775 7.041 0.456 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.047 5.513 -1.677 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.403 6.620 -1.765 1.00 0.00 H new ATOM 356 N ILE A 29 1.055 7.284 -1.907 1.00 0.00 N ATOM 357 CA ILE A 29 2.496 7.070 -1.842 1.00 0.00 C ATOM 358 C ILE A 29 3.081 6.848 -3.233 1.00 0.00 C ATOM 359 O ILE A 29 4.020 7.533 -3.638 1.00 0.00 O ATOM 360 CB ILE A 29 2.847 5.864 -0.951 1.00 0.00 C ATOM 361 CG1 ILE A 29 2.096 5.949 0.379 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.349 5.799 -0.716 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.034 4.634 1.123 1.00 0.00 C ATOM 0 H ILE A 29 0.507 6.432 -2.030 1.00 0.00 H new ATOM 0 HA ILE A 29 2.930 7.970 -1.407 1.00 0.00 H new ATOM 0 HB ILE A 29 2.539 4.951 -1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.579 6.693 1.013 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.081 6.300 0.192 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.582 4.942 -0.085 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.863 5.696 -1.672 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.680 6.713 -0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.487 4.769 2.056 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.525 3.892 0.508 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.045 4.292 1.342 1.00 0.00 H new ATOM 375 N GLU A 30 2.518 5.888 -3.960 1.00 0.00 N ATOM 376 CA GLU A 30 2.985 5.577 -5.306 1.00 0.00 C ATOM 377 C GLU A 30 4.456 5.171 -5.292 1.00 0.00 C ATOM 378 O GLU A 30 5.158 5.309 -6.294 1.00 0.00 O ATOM 379 CB GLU A 30 2.785 6.781 -6.229 1.00 0.00 C ATOM 380 CG GLU A 30 1.411 7.418 -6.110 1.00 0.00 C ATOM 381 CD GLU A 30 1.094 8.343 -7.270 1.00 0.00 C ATOM 382 OE1 GLU A 30 1.383 7.965 -8.425 1.00 0.00 O ATOM 383 OE2 GLU A 30 0.558 9.443 -7.023 1.00 0.00 O ATOM 0 H GLU A 30 1.739 5.313 -3.640 1.00 0.00 H new ATOM 0 HA GLU A 30 2.399 4.738 -5.682 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.544 7.530 -6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.942 6.467 -7.261 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.655 6.635 -6.058 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.354 7.979 -5.177 1.00 0.00 H new ATOM 390 N TRP A 31 4.914 4.671 -4.151 1.00 0.00 N ATOM 391 CA TRP A 31 6.302 4.245 -4.005 1.00 0.00 C ATOM 392 C TRP A 31 6.477 3.374 -2.767 1.00 0.00 C ATOM 393 O TRP A 31 6.122 3.775 -1.658 1.00 0.00 O ATOM 394 CB TRP A 31 7.224 5.462 -3.922 1.00 0.00 C ATOM 395 CG TRP A 31 7.249 6.275 -5.181 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.552 7.423 -5.430 1.00 0.00 C ATOM 397 CD2 TRP A 31 8.009 6.001 -6.364 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.832 7.878 -6.696 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.724 7.024 -7.289 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.904 4.992 -6.730 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.301 7.064 -8.555 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.475 5.033 -7.987 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.174 6.064 -8.887 1.00 0.00 C ATOM 0 H TRP A 31 4.345 4.550 -3.313 1.00 0.00 H new ATOM 0 HA TRP A 31 6.569 3.655 -4.882 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.904 6.096 -3.095 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.236 5.127 -3.694 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.880 7.903 -4.734 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.439 8.716 -7.125 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.145 4.195 -6.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.068 7.856 -9.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.166 4.257 -8.281 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.640 6.069 -9.861 1.00 0.00 H new ATOM 414 N PHE A 32 7.027 2.180 -2.961 1.00 0.00 N ATOM 415 CA PHE A 32 7.248 1.251 -1.859 1.00 0.00 C ATOM 416 C PHE A 32 8.523 0.441 -2.078 1.00 0.00 C ATOM 417 O PHE A 32 8.802 -0.011 -3.189 1.00 0.00 O ATOM 418 CB PHE A 32 6.052 0.309 -1.709 1.00 0.00 C ATOM 419 CG PHE A 32 4.745 1.026 -1.521 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.081 1.578 -2.605 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.182 1.148 -0.261 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.878 2.238 -2.435 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.979 1.806 -0.086 1.00 0.00 C ATOM 424 CZ PHE A 32 2.327 2.352 -1.174 1.00 0.00 C ATOM 0 H PHE A 32 7.328 1.833 -3.872 1.00 0.00 H new ATOM 0 HA PHE A 32 7.360 1.833 -0.944 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.986 -0.325 -2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.222 -0.349 -0.857 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.508 1.492 -3.593 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.688 0.724 0.594 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.370 2.664 -3.288 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.549 1.893 0.901 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.388 2.867 -1.039 1.00 0.00 H new ATOM 434 N HIS A 33 9.294 0.262 -1.010 1.00 0.00 N ATOM 435 CA HIS A 33 10.540 -0.493 -1.085 1.00 0.00 C ATOM 436 C HIS A 33 10.265 -1.967 -1.368 1.00 0.00 C ATOM 437 O HIS A 33 9.236 -2.506 -0.962 1.00 0.00 O ATOM 438 CB HIS A 33 11.326 -0.350 0.219 1.00 0.00 C ATOM 439 CG HIS A 33 11.576 1.073 0.615 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.653 1.486 1.928 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.768 2.181 -0.139 1.00 0.00 C ATOM 442 CE1 HIS A 33 11.880 2.787 1.965 1.00 0.00 C ATOM 443 NE2 HIS A 33 11.955 3.233 0.724 1.00 0.00 N ATOM 0 H HIS A 33 9.078 0.629 -0.083 1.00 0.00 H new ATOM 0 HA HIS A 33 11.134 -0.088 -1.905 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.781 -0.851 1.019 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.282 -0.863 0.115 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.773 2.229 -1.218 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.986 3.384 2.858 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.124 4.201 0.451 1.00 0.00 H new ATOM 451 N TYR A 34 11.192 -2.612 -2.067 1.00 0.00 N ATOM 452 CA TYR A 34 11.048 -4.023 -2.408 1.00 0.00 C ATOM 453 C TYR A 34 11.106 -4.894 -1.157 1.00 0.00 C ATOM 454 O TYR A 34 10.450 -5.931 -1.078 1.00 0.00 O ATOM 455 CB TYR A 34 12.143 -4.446 -3.389 1.00 0.00 C ATOM 456 CG TYR A 34 11.819 -4.130 -4.831 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.341 -2.878 -5.198 1.00 0.00 C ATOM 458 CD2 TYR A 34 11.993 -5.082 -5.828 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.043 -2.585 -6.515 1.00 0.00 C ATOM 460 CE2 TYR A 34 11.699 -4.798 -7.147 1.00 0.00 C ATOM 461 CZ TYR A 34 11.224 -3.548 -7.485 1.00 0.00 C ATOM 462 OH TYR A 34 10.929 -3.259 -8.798 1.00 0.00 O ATOM 0 H TYR A 34 12.051 -2.181 -2.409 1.00 0.00 H new ATOM 0 HA TYR A 34 10.075 -4.160 -2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.074 -3.949 -3.117 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.313 -5.518 -3.290 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.200 -2.121 -4.441 1.00 0.00 H new ATOM 0 HD2 TYR A 34 12.365 -6.062 -5.567 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.670 -1.607 -6.783 1.00 0.00 H new ATOM 0 HE2 TYR A 34 11.840 -5.550 -7.909 1.00 0.00 H new ATOM 0 HH TYR A 34 11.328 -3.939 -9.380 1.00 0.00 H new ATOM 472 N GLY A 35 11.897 -4.462 -0.179 1.00 0.00 N ATOM 473 CA GLY A 35 12.027 -5.212 1.057 1.00 0.00 C ATOM 474 C GLY A 35 10.857 -4.990 1.995 1.00 0.00 C ATOM 475 O GLY A 35 10.519 -5.863 2.795 1.00 0.00 O ATOM 0 H GLY A 35 12.450 -3.606 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.108 -6.274 0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.951 -4.923 1.558 1.00 0.00 H new ATOM 479 N CYS A 36 10.239 -3.818 1.900 1.00 0.00 N ATOM 480 CA CYS A 36 9.102 -3.482 2.749 1.00 0.00 C ATOM 481 C CYS A 36 7.845 -4.216 2.290 1.00 0.00 C ATOM 482 O CYS A 36 7.018 -4.622 3.106 1.00 0.00 O ATOM 483 CB CYS A 36 8.857 -1.972 2.735 1.00 0.00 C ATOM 484 SG CYS A 36 9.871 -1.044 3.931 1.00 0.00 S ATOM 0 H CYS A 36 10.506 -3.085 1.243 1.00 0.00 H new ATOM 0 HA CYS A 36 9.335 -3.796 3.766 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.056 -1.591 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.804 -1.783 2.944 1.00 0.00 H new ATOM 0 HG CYS A 36 10.559 -0.136 3.304 1.00 0.00 H new ATOM 489 N VAL A 37 7.709 -4.382 0.978 1.00 0.00 N ATOM 490 CA VAL A 37 6.555 -5.068 0.410 1.00 0.00 C ATOM 491 C VAL A 37 6.844 -6.550 0.201 1.00 0.00 C ATOM 492 O VAL A 37 5.931 -7.374 0.178 1.00 0.00 O ATOM 493 CB VAL A 37 6.136 -4.443 -0.934 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.752 -2.983 -0.748 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.253 -4.583 -1.957 1.00 0.00 C ATOM 0 H VAL A 37 8.384 -4.051 0.289 1.00 0.00 H new ATOM 0 HA VAL A 37 5.739 -4.958 1.124 1.00 0.00 H new ATOM 0 HB VAL A 37 5.263 -4.978 -1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.459 -2.559 -1.708 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.918 -2.912 -0.050 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.604 -2.430 -0.352 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.940 -4.136 -2.901 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.146 -4.074 -1.593 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.475 -5.639 -2.111 1.00 0.00 H new ATOM 505 N GLY A 38 8.122 -6.882 0.050 1.00 0.00 N ATOM 506 CA GLY A 38 8.510 -8.266 -0.155 1.00 0.00 C ATOM 507 C GLY A 38 8.585 -8.636 -1.623 1.00 0.00 C ATOM 508 O GLY A 38 7.727 -9.357 -2.134 1.00 0.00 O ATOM 0 H GLY A 38 8.896 -6.218 0.066 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.480 -8.441 0.311 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.794 -8.919 0.345 1.00 0.00 H new ATOM 512 N LEU A 39 9.612 -8.140 -2.305 1.00 0.00 N ATOM 513 CA LEU A 39 9.795 -8.421 -3.725 1.00 0.00 C ATOM 514 C LEU A 39 11.270 -8.626 -4.053 1.00 0.00 C ATOM 515 O LEU A 39 12.104 -7.762 -3.780 1.00 0.00 O ATOM 516 CB LEU A 39 9.226 -7.278 -4.568 1.00 0.00 C ATOM 517 CG LEU A 39 7.702 -7.211 -4.667 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.266 -5.898 -5.299 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.166 -8.392 -5.462 1.00 0.00 C ATOM 0 H LEU A 39 10.330 -7.541 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 39 9.259 -9.340 -3.961 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.585 -6.335 -4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.632 -7.360 -5.576 1.00 0.00 H new ATOM 0 HG LEU A 39 7.289 -7.261 -3.659 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.178 -5.868 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.618 -5.066 -4.689 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.689 -5.818 -6.300 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.080 -8.327 -5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.586 -8.375 -6.467 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.447 -9.322 -4.967 1.00 0.00 H new ATOM 531 N THR A 40 11.586 -9.774 -4.644 1.00 0.00 N ATOM 532 CA THR A 40 12.959 -10.093 -5.011 1.00 0.00 C ATOM 533 C THR A 40 13.343 -9.433 -6.331 1.00 0.00 C ATOM 534 O THR A 40 14.461 -8.944 -6.488 1.00 0.00 O ATOM 535 CB THR A 40 13.171 -11.614 -5.131 1.00 0.00 C ATOM 536 OG1 THR A 40 12.358 -12.140 -6.186 1.00 0.00 O ATOM 537 CG2 THR A 40 12.829 -12.312 -3.823 1.00 0.00 C ATOM 0 H THR A 40 10.908 -10.499 -4.879 1.00 0.00 H new ATOM 0 HA THR A 40 13.596 -9.707 -4.215 1.00 0.00 H new ATOM 0 HB THR A 40 14.221 -11.796 -5.358 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.933 -12.503 -6.892 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.986 -13.385 -3.931 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.470 -11.930 -3.028 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.786 -12.122 -3.571 1.00 0.00 H new ATOM 545 N GLU A 41 12.407 -9.421 -7.275 1.00 0.00 N ATOM 546 CA GLU A 41 12.649 -8.820 -8.582 1.00 0.00 C ATOM 547 C GLU A 41 11.388 -8.143 -9.111 1.00 0.00 C ATOM 548 O GLU A 41 10.280 -8.435 -8.663 1.00 0.00 O ATOM 549 CB GLU A 41 13.127 -9.881 -9.575 1.00 0.00 C ATOM 550 CG GLU A 41 12.042 -10.861 -9.987 1.00 0.00 C ATOM 551 CD GLU A 41 11.871 -11.994 -8.993 1.00 0.00 C ATOM 552 OE1 GLU A 41 12.874 -12.671 -8.686 1.00 0.00 O ATOM 553 OE2 GLU A 41 10.733 -12.202 -8.522 1.00 0.00 O ATOM 0 H GLU A 41 11.475 -9.820 -7.160 1.00 0.00 H new ATOM 0 HA GLU A 41 13.426 -8.064 -8.468 1.00 0.00 H new ATOM 0 HB2 GLU A 41 13.514 -9.385 -10.465 1.00 0.00 H new ATOM 0 HB3 GLU A 41 13.955 -10.434 -9.132 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.097 -10.328 -10.091 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.284 -11.275 -10.966 1.00 0.00 H new ATOM 560 N ALA A 42 11.567 -7.236 -10.066 1.00 0.00 N ATOM 561 CA ALA A 42 10.445 -6.518 -10.657 1.00 0.00 C ATOM 562 C ALA A 42 9.310 -7.472 -11.015 1.00 0.00 C ATOM 563 O ALA A 42 9.502 -8.471 -11.709 1.00 0.00 O ATOM 564 CB ALA A 42 10.900 -5.750 -11.890 1.00 0.00 C ATOM 0 H ALA A 42 12.478 -6.981 -10.447 1.00 0.00 H new ATOM 0 HA ALA A 42 10.070 -5.809 -9.919 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.052 -5.218 -12.321 1.00 0.00 H new ATOM 0 HB2 ALA A 42 11.672 -5.034 -11.608 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.303 -6.447 -12.625 1.00 0.00 H new ATOM 570 N PRO A 43 8.099 -7.160 -10.531 1.00 0.00 N ATOM 571 CA PRO A 43 6.909 -7.977 -10.787 1.00 0.00 C ATOM 572 C PRO A 43 6.456 -7.901 -12.241 1.00 0.00 C ATOM 573 O PRO A 43 5.793 -6.946 -12.646 1.00 0.00 O ATOM 574 CB PRO A 43 5.853 -7.365 -9.864 1.00 0.00 C ATOM 575 CG PRO A 43 6.294 -5.956 -9.666 1.00 0.00 C ATOM 576 CD PRO A 43 7.797 -5.985 -9.696 1.00 0.00 C ATOM 0 HA PRO A 43 7.093 -9.035 -10.602 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.861 -7.410 -10.313 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.798 -7.900 -8.916 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.900 -5.310 -10.451 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.930 -5.563 -8.717 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.208 -5.071 -10.125 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.217 -6.085 -8.695 1.00 0.00 H new ATOM 584 N LYS A 44 6.816 -8.914 -13.022 1.00 0.00 N ATOM 585 CA LYS A 44 6.445 -8.964 -14.431 1.00 0.00 C ATOM 586 C LYS A 44 4.988 -8.557 -14.624 1.00 0.00 C ATOM 587 O LYS A 44 4.673 -7.728 -15.477 1.00 0.00 O ATOM 588 CB LYS A 44 6.672 -10.370 -14.990 1.00 0.00 C ATOM 589 CG LYS A 44 8.064 -10.581 -15.561 1.00 0.00 C ATOM 590 CD LYS A 44 8.243 -9.847 -16.879 1.00 0.00 C ATOM 591 CE LYS A 44 9.670 -9.961 -17.391 1.00 0.00 C ATOM 592 NZ LYS A 44 9.804 -9.443 -18.781 1.00 0.00 N ATOM 0 H LYS A 44 7.365 -9.712 -12.702 1.00 0.00 H new ATOM 0 HA LYS A 44 7.076 -8.259 -14.973 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.499 -11.099 -14.198 1.00 0.00 H new ATOM 0 HB3 LYS A 44 5.935 -10.565 -15.769 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.809 -10.232 -14.845 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.239 -11.646 -15.710 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.556 -10.255 -17.620 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.985 -8.796 -16.749 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.338 -9.407 -16.731 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.985 -11.004 -17.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.791 -9.538 -19.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.186 -9.988 -19.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.528 -8.441 -18.806 1.00 0.00 H new ATOM 606 N GLY A 45 4.103 -9.146 -13.826 1.00 0.00 N ATOM 607 CA GLY A 45 2.689 -8.831 -13.925 1.00 0.00 C ATOM 608 C GLY A 45 2.349 -7.492 -13.301 1.00 0.00 C ATOM 609 O GLY A 45 3.135 -6.547 -13.373 1.00 0.00 O ATOM 0 H GLY A 45 4.339 -9.836 -13.113 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.394 -8.825 -14.974 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.110 -9.614 -13.435 1.00 0.00 H new ATOM 613 N LYS A 46 1.173 -7.408 -12.688 1.00 0.00 N ATOM 614 CA LYS A 46 0.729 -6.176 -12.049 1.00 0.00 C ATOM 615 C LYS A 46 0.869 -6.267 -10.533 1.00 0.00 C ATOM 616 O LYS A 46 0.371 -7.205 -9.910 1.00 0.00 O ATOM 617 CB LYS A 46 -0.726 -5.881 -12.420 1.00 0.00 C ATOM 618 CG LYS A 46 -0.901 -5.368 -13.839 1.00 0.00 C ATOM 619 CD LYS A 46 -0.786 -3.854 -13.903 1.00 0.00 C ATOM 620 CE LYS A 46 -0.767 -3.358 -15.341 1.00 0.00 C ATOM 621 NZ LYS A 46 -2.102 -3.481 -15.988 1.00 0.00 N ATOM 0 H LYS A 46 0.510 -8.180 -12.621 1.00 0.00 H new ATOM 0 HA LYS A 46 1.361 -5.363 -12.406 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.315 -6.790 -12.296 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.127 -5.144 -11.724 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.148 -5.819 -14.485 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.874 -5.676 -14.221 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.623 -3.401 -13.372 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.124 -3.535 -13.395 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.448 -2.316 -15.361 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.033 -3.927 -15.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.047 -3.133 -16.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.395 -4.479 -15.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.798 -2.918 -15.459 1.00 0.00 H new ATOM 635 N TRP A 47 1.549 -5.289 -9.946 1.00 0.00 N ATOM 636 CA TRP A 47 1.754 -5.259 -8.502 1.00 0.00 C ATOM 637 C TRP A 47 0.958 -4.126 -7.863 1.00 0.00 C ATOM 638 O TRP A 47 0.944 -3.003 -8.368 1.00 0.00 O ATOM 639 CB TRP A 47 3.240 -5.099 -8.180 1.00 0.00 C ATOM 640 CG TRP A 47 3.525 -5.028 -6.711 1.00 0.00 C ATOM 641 CD1 TRP A 47 3.805 -6.073 -5.878 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.556 -3.848 -5.900 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.008 -5.614 -4.599 1.00 0.00 N ATOM 644 CE2 TRP A 47 3.862 -4.252 -4.586 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.357 -2.488 -6.157 1.00 0.00 C ATOM 646 CZ2 TRP A 47 3.971 -3.346 -3.535 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.466 -1.590 -5.113 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.772 -2.022 -3.815 1.00 0.00 C ATOM 0 H TRP A 47 1.968 -4.506 -10.448 1.00 0.00 H new ATOM 0 HA TRP A 47 1.400 -6.204 -8.090 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.790 -5.937 -8.609 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.613 -4.194 -8.659 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.859 -7.108 -6.180 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.231 -6.194 -3.790 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.122 -2.146 -7.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.204 -3.677 -2.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.313 -0.537 -5.300 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.852 -1.295 -3.020 1.00 0.00 H new ATOM 659 N TYR A 48 0.297 -4.428 -6.751 1.00 0.00 N ATOM 660 CA TYR A 48 -0.503 -3.435 -6.044 1.00 0.00 C ATOM 661 C TYR A 48 -0.133 -3.389 -4.565 1.00 0.00 C ATOM 662 O TYR A 48 -0.300 -4.370 -3.840 1.00 0.00 O ATOM 663 CB TYR A 48 -1.993 -3.745 -6.199 1.00 0.00 C ATOM 664 CG TYR A 48 -2.499 -3.594 -7.616 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.813 -2.342 -8.132 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.665 -4.701 -8.438 1.00 0.00 C ATOM 667 CE1 TYR A 48 -3.277 -2.199 -9.425 1.00 0.00 C ATOM 668 CE2 TYR A 48 -3.126 -4.567 -9.733 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.431 -3.314 -10.222 1.00 0.00 C ATOM 670 OH TYR A 48 -3.893 -3.176 -11.511 1.00 0.00 O ATOM 0 H TYR A 48 0.299 -5.352 -6.320 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.294 -2.459 -6.482 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.180 -4.765 -5.862 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.563 -3.084 -5.546 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.692 -1.466 -7.511 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.429 -5.684 -8.058 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.518 -1.219 -9.810 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.247 -5.439 -10.359 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.760 -2.252 -11.809 1.00 0.00 H new ATOM 680 N CYS A 49 0.372 -2.242 -4.124 1.00 0.00 N ATOM 681 CA CYS A 49 0.767 -2.065 -2.731 1.00 0.00 C ATOM 682 C CYS A 49 -0.275 -2.664 -1.790 1.00 0.00 C ATOM 683 O CYS A 49 -1.446 -2.818 -2.137 1.00 0.00 O ATOM 684 CB CYS A 49 0.958 -0.579 -2.419 1.00 0.00 C ATOM 685 SG CYS A 49 -0.593 0.319 -2.096 1.00 0.00 S ATOM 0 H CYS A 49 0.518 -1.421 -4.711 1.00 0.00 H new ATOM 0 HA CYS A 49 1.712 -2.586 -2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.609 -0.482 -1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.471 -0.106 -3.256 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.471 1.551 -2.491 1.00 0.00 H new ATOM 690 N PRO A 50 0.161 -3.010 -0.570 1.00 0.00 N ATOM 691 CA PRO A 50 -0.718 -3.596 0.447 1.00 0.00 C ATOM 692 C PRO A 50 -1.732 -2.593 0.986 1.00 0.00 C ATOM 693 O PRO A 50 -2.668 -2.963 1.693 1.00 0.00 O ATOM 694 CB PRO A 50 0.253 -4.021 1.552 1.00 0.00 C ATOM 695 CG PRO A 50 1.431 -3.124 1.387 1.00 0.00 C ATOM 696 CD PRO A 50 1.543 -2.855 -0.088 1.00 0.00 C ATOM 0 HA PRO A 50 -1.315 -4.415 0.046 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.196 -3.907 2.539 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.536 -5.069 1.449 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.296 -2.197 1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.337 -3.596 1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.927 -1.854 -0.286 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.219 -3.558 -0.574 1.00 0.00 H new ATOM 704 N GLN A 51 -1.538 -1.323 0.646 1.00 0.00 N ATOM 705 CA GLN A 51 -2.437 -0.267 1.097 1.00 0.00 C ATOM 706 C GLN A 51 -3.677 -0.192 0.212 1.00 0.00 C ATOM 707 O GLN A 51 -4.753 0.199 0.665 1.00 0.00 O ATOM 708 CB GLN A 51 -1.714 1.082 1.097 1.00 0.00 C ATOM 709 CG GLN A 51 -1.074 1.429 2.431 1.00 0.00 C ATOM 710 CD GLN A 51 -0.384 2.779 2.414 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.758 2.911 2.854 1.00 0.00 O ATOM 712 NE2 GLN A 51 -1.077 3.791 1.904 1.00 0.00 N ATOM 0 H GLN A 51 -0.768 -1.000 0.061 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.752 -0.503 2.113 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.944 1.072 0.326 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.423 1.865 0.829 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.838 1.426 3.208 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.349 0.658 2.693 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.021 3.636 1.550 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.665 4.723 1.866 1.00 0.00 H new ATOM 721 N CYS A 52 -3.519 -0.570 -1.052 1.00 0.00 N ATOM 722 CA CYS A 52 -4.625 -0.546 -2.002 1.00 0.00 C ATOM 723 C CYS A 52 -5.392 -1.865 -1.977 1.00 0.00 C ATOM 724 O CYS A 52 -6.606 -1.887 -1.768 1.00 0.00 O ATOM 725 CB CYS A 52 -4.105 -0.273 -3.415 1.00 0.00 C ATOM 726 SG CYS A 52 -3.643 1.464 -3.714 1.00 0.00 S ATOM 0 H CYS A 52 -2.635 -0.897 -1.442 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.304 0.255 -1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.237 -0.906 -3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.870 -0.563 -4.135 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.552 1.508 -4.420 1.00 0.00 H new ATOM 731 N THR A 53 -4.676 -2.964 -2.190 1.00 0.00 N ATOM 732 CA THR A 53 -5.288 -4.287 -2.193 1.00 0.00 C ATOM 733 C THR A 53 -6.221 -4.463 -1.001 1.00 0.00 C ATOM 734 O THR A 53 -7.266 -5.105 -1.107 1.00 0.00 O ATOM 735 CB THR A 53 -4.223 -5.399 -2.167 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.312 -5.231 -3.258 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.873 -6.772 -2.249 1.00 0.00 C ATOM 0 H THR A 53 -3.671 -2.964 -2.363 1.00 0.00 H new ATOM 0 HA THR A 53 -5.863 -4.368 -3.116 1.00 0.00 H new ATOM 0 HB THR A 53 -3.678 -5.328 -1.226 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.649 -4.547 -3.028 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.101 -7.542 -2.229 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.544 -6.908 -1.401 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.440 -6.851 -3.176 1.00 0.00 H new ATOM 745 N ALA A 54 -5.837 -3.889 0.135 1.00 0.00 N ATOM 746 CA ALA A 54 -6.642 -3.981 1.347 1.00 0.00 C ATOM 747 C ALA A 54 -7.962 -3.235 1.188 1.00 0.00 C ATOM 748 O ALA A 54 -9.004 -3.690 1.659 1.00 0.00 O ATOM 749 CB ALA A 54 -5.866 -3.438 2.538 1.00 0.00 C ATOM 0 H ALA A 54 -4.974 -3.356 0.241 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.869 -5.032 1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.479 -3.513 3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.953 -4.018 2.672 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.610 -2.394 2.360 1.00 0.00 H new ATOM 755 N ALA A 55 -7.910 -2.086 0.523 1.00 0.00 N ATOM 756 CA ALA A 55 -9.102 -1.277 0.301 1.00 0.00 C ATOM 757 C ALA A 55 -9.971 -1.871 -0.802 1.00 0.00 C ATOM 758 O ALA A 55 -11.195 -1.919 -0.683 1.00 0.00 O ATOM 759 CB ALA A 55 -8.713 0.153 -0.042 1.00 0.00 C ATOM 0 H ALA A 55 -7.055 -1.694 0.128 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.684 -1.272 1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.613 0.746 -0.205 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.140 0.582 0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -8.106 0.158 -0.948 1.00 0.00 H new ATOM 765 N MET A 56 -9.330 -2.320 -1.876 1.00 0.00 N ATOM 766 CA MET A 56 -10.045 -2.911 -3.001 1.00 0.00 C ATOM 767 C MET A 56 -10.720 -4.216 -2.591 1.00 0.00 C ATOM 768 O MET A 56 -11.847 -4.499 -2.998 1.00 0.00 O ATOM 769 CB MET A 56 -9.087 -3.164 -4.167 1.00 0.00 C ATOM 770 CG MET A 56 -8.447 -1.898 -4.713 1.00 0.00 C ATOM 771 SD MET A 56 -7.726 -2.134 -6.348 1.00 0.00 S ATOM 772 CE MET A 56 -6.032 -2.525 -5.917 1.00 0.00 C ATOM 0 H MET A 56 -8.317 -2.286 -1.991 1.00 0.00 H new ATOM 0 HA MET A 56 -10.815 -2.208 -3.319 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.302 -3.846 -3.840 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.629 -3.663 -4.970 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.197 -1.108 -4.761 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.673 -1.561 -4.024 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.396 -1.664 -6.124 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.974 -2.772 -4.857 1.00 0.00 H new ATOM 0 HE3 MET A 56 -5.694 -3.377 -6.507 1.00 0.00 H new ATOM 782 N LYS A 57 -10.024 -5.009 -1.783 1.00 0.00 N ATOM 783 CA LYS A 57 -10.556 -6.284 -1.316 1.00 0.00 C ATOM 784 C LYS A 57 -11.900 -6.091 -0.620 1.00 0.00 C ATOM 785 O LYS A 57 -12.846 -6.841 -0.858 1.00 0.00 O ATOM 786 CB LYS A 57 -9.566 -6.953 -0.360 1.00 0.00 C ATOM 787 CG LYS A 57 -8.553 -7.843 -1.059 1.00 0.00 C ATOM 788 CD LYS A 57 -8.046 -8.941 -0.138 1.00 0.00 C ATOM 789 CE LYS A 57 -7.186 -8.376 0.981 1.00 0.00 C ATOM 790 NZ LYS A 57 -6.321 -9.420 1.597 1.00 0.00 N ATOM 0 H LYS A 57 -9.089 -4.791 -1.438 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.705 -6.927 -2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.035 -6.182 0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.120 -7.548 0.366 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.008 -8.290 -1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.713 -7.239 -1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.892 -9.479 0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.467 -9.663 -0.714 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.562 -7.572 0.589 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.827 -7.938 1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.750 -8.995 2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.917 -10.175 1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.691 -9.821 0.873 1.00 0.00 H new