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 22 CYS SG : rot 133:sc= 0.76 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.664 X(o=-0.08,f=-0.57) USER MOD Set 1.3: A 27 CYS SG : rot 51:sc= -0.599 USER MOD Set 1.4: A 49 CYS SG : rot -143:sc= 0.275 USER MOD Set 1.5: A 52 CYS SG : rot 141:sc= 0.147 USER MOD Set 2.1: A 9 CYS SG : rot 179:sc= 0.429 USER MOD Set 2.2: A 11 CYS SG : rot -74:sc= -1.44 USER MOD Set 2.3: A 19 MET CE :methyl 167:sc= -7.62! (180deg=-5.62!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -1.39 K(o=-10,f=-8.6) USER MOD Set 2.5: A 36 CYS SG : rot 125:sc= 0.0309 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=-0.00366 X(o=-0.0037,f=0) USER MOD Single : A 15 SER OG : rot 46:sc= 0.924 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.263 K(o=-0.26,f=-2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -6.37! C(o=-6.4!,f=-13!) USER MOD Single : A 53 THR OG1 : rot 81:sc= 0.013 USER MOD Single : A 56 MET CE :methyl 165:sc= -0.0662 (180deg=-0.395) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.724 11.177 3.857 1.00 0.00 N ATOM 60 CA GLY A 7 8.019 9.967 4.239 1.00 0.00 C ATOM 61 C GLY A 7 7.060 9.492 3.166 1.00 0.00 C ATOM 62 O GLY A 7 5.914 9.939 3.106 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.743 9.180 4.450 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.467 10.148 5.161 1.00 0.00 H new ATOM 66 N TYR A 8 7.527 8.584 2.317 1.00 0.00 N ATOM 67 CA TYR A 8 6.703 8.050 1.239 1.00 0.00 C ATOM 68 C TYR A 8 6.289 6.611 1.531 1.00 0.00 C ATOM 69 O TYR A 8 5.128 6.337 1.835 1.00 0.00 O ATOM 70 CB TYR A 8 7.460 8.115 -0.089 1.00 0.00 C ATOM 71 CG TYR A 8 7.238 9.403 -0.850 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.017 10.525 -0.597 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.249 9.498 -1.821 1.00 0.00 C ATOM 74 CE1 TYR A 8 7.817 11.704 -1.289 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.043 10.672 -2.519 1.00 0.00 C ATOM 76 CZ TYR A 8 6.830 11.772 -2.249 1.00 0.00 C ATOM 77 OH TYR A 8 6.627 12.944 -2.941 1.00 0.00 O ATOM 0 H TYR A 8 8.472 8.202 2.354 1.00 0.00 H new ATOM 0 HA TYR A 8 5.803 8.660 1.167 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.526 7.996 0.104 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.153 7.276 -0.714 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.792 10.475 0.153 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.630 8.639 -2.034 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.431 12.568 -1.079 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.270 10.728 -3.272 1.00 0.00 H new ATOM 0 HH TYR A 8 5.895 12.823 -3.581 1.00 0.00 H new ATOM 87 N CYS A 9 7.247 5.696 1.436 1.00 0.00 N ATOM 88 CA CYS A 9 6.984 4.284 1.690 1.00 0.00 C ATOM 89 C CYS A 9 6.172 4.103 2.968 1.00 0.00 C ATOM 90 O CYS A 9 6.087 5.012 3.796 1.00 0.00 O ATOM 91 CB CYS A 9 8.300 3.510 1.794 1.00 0.00 C ATOM 92 SG CYS A 9 8.090 1.717 2.035 1.00 0.00 S ATOM 0 H CYS A 9 8.213 5.906 1.185 1.00 0.00 H new ATOM 0 HA CYS A 9 6.404 3.892 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.881 3.678 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.881 3.912 2.624 1.00 0.00 H new ATOM 0 HG CYS A 9 9.257 1.148 2.098 1.00 0.00 H new ATOM 97 N ILE A 10 5.577 2.925 3.123 1.00 0.00 N ATOM 98 CA ILE A 10 4.773 2.625 4.301 1.00 0.00 C ATOM 99 C ILE A 10 5.565 2.864 5.583 1.00 0.00 C ATOM 100 O ILE A 10 4.991 3.132 6.639 1.00 0.00 O ATOM 101 CB ILE A 10 4.272 1.168 4.285 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.396 0.225 3.850 1.00 0.00 C ATOM 103 CG2 ILE A 10 3.072 1.032 3.361 1.00 0.00 C ATOM 104 CD1 ILE A 10 5.120 -1.228 4.167 1.00 0.00 C ATOM 0 H ILE A 10 5.637 2.163 2.448 1.00 0.00 H new ATOM 0 HA ILE A 10 3.915 3.296 4.276 1.00 0.00 H new ATOM 0 HB ILE A 10 3.963 0.893 5.293 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.554 0.331 2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.322 0.526 4.340 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.729 -0.003 3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.268 1.680 3.710 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.357 1.321 2.349 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.958 -1.839 3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.992 -1.348 5.243 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.211 -1.546 3.656 1.00 0.00 H new ATOM 116 N CYS A 11 6.886 2.767 5.482 1.00 0.00 N ATOM 117 CA CYS A 11 7.758 2.974 6.632 1.00 0.00 C ATOM 118 C CYS A 11 7.992 4.462 6.876 1.00 0.00 C ATOM 119 O CYS A 11 8.845 4.844 7.676 1.00 0.00 O ATOM 120 CB CYS A 11 9.097 2.265 6.417 1.00 0.00 C ATOM 121 SG CYS A 11 10.005 2.823 4.940 1.00 0.00 S ATOM 0 H CYS A 11 7.376 2.546 4.615 1.00 0.00 H new ATOM 0 HA CYS A 11 7.267 2.552 7.509 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.723 2.420 7.296 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.919 1.193 6.338 1.00 0.00 H new ATOM 0 HG CYS A 11 9.435 2.345 3.874 1.00 0.00 H new ATOM 126 N ASN A 12 7.227 5.298 6.181 1.00 0.00 N ATOM 127 CA ASN A 12 7.350 6.744 6.323 1.00 0.00 C ATOM 128 C ASN A 12 8.793 7.190 6.107 1.00 0.00 C ATOM 129 O ASN A 12 9.346 7.943 6.909 1.00 0.00 O ATOM 130 CB ASN A 12 6.869 7.185 7.706 1.00 0.00 C ATOM 131 CG ASN A 12 5.360 7.312 7.781 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.789 8.317 7.358 1.00 0.00 O ATOM 133 ND2 ASN A 12 4.706 6.289 8.320 1.00 0.00 N ATOM 0 H ASN A 12 6.516 4.999 5.514 1.00 0.00 H new ATOM 0 HA ASN A 12 6.725 7.213 5.563 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.208 6.466 8.452 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.324 8.143 7.957 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.689 6.317 8.396 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.221 5.476 8.658 1.00 0.00 H new ATOM 140 N GLN A 13 9.396 6.721 5.019 1.00 0.00 N ATOM 141 CA GLN A 13 10.774 7.073 4.699 1.00 0.00 C ATOM 142 C GLN A 13 10.876 7.647 3.290 1.00 0.00 C ATOM 143 O GLN A 13 10.037 7.370 2.433 1.00 0.00 O ATOM 144 CB GLN A 13 11.678 5.846 4.829 1.00 0.00 C ATOM 145 CG GLN A 13 11.769 5.304 6.246 1.00 0.00 C ATOM 146 CD GLN A 13 12.906 5.923 7.036 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.979 5.333 7.168 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.676 7.118 7.566 1.00 0.00 N ATOM 0 H GLN A 13 8.952 6.097 4.345 1.00 0.00 H new ATOM 0 HA GLN A 13 11.102 7.835 5.406 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.306 5.060 4.172 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.679 6.104 4.483 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.828 5.491 6.764 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.903 4.223 6.209 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.772 7.570 7.431 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.404 7.584 8.108 1.00 0.00 H new ATOM 157 N VAL A 14 11.910 8.450 3.057 1.00 0.00 N ATOM 158 CA VAL A 14 12.122 9.063 1.751 1.00 0.00 C ATOM 159 C VAL A 14 12.191 8.008 0.653 1.00 0.00 C ATOM 160 O VAL A 14 12.452 6.836 0.920 1.00 0.00 O ATOM 161 CB VAL A 14 13.415 9.899 1.728 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.245 11.170 2.545 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.589 9.078 2.241 1.00 0.00 C ATOM 0 H VAL A 14 12.613 8.691 3.755 1.00 0.00 H new ATOM 0 HA VAL A 14 11.271 9.719 1.566 1.00 0.00 H new ATOM 0 HB VAL A 14 13.624 10.185 0.697 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.169 11.747 2.517 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.433 11.765 2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.011 10.910 3.577 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.495 9.684 2.218 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.391 8.760 3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.723 8.201 1.608 1.00 0.00 H new ATOM 173 N SER A 15 11.956 8.434 -0.584 1.00 0.00 N ATOM 174 CA SER A 15 11.988 7.525 -1.724 1.00 0.00 C ATOM 175 C SER A 15 13.417 7.330 -2.223 1.00 0.00 C ATOM 176 O SER A 15 13.940 8.150 -2.978 1.00 0.00 O ATOM 177 CB SER A 15 11.110 8.061 -2.856 1.00 0.00 C ATOM 178 OG SER A 15 11.569 9.325 -3.303 1.00 0.00 O ATOM 0 H SER A 15 11.741 9.402 -0.822 1.00 0.00 H new ATOM 0 HA SER A 15 11.600 6.560 -1.398 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.112 7.355 -3.687 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.079 8.146 -2.512 1.00 0.00 H new ATOM 0 HG SER A 15 12.541 9.296 -3.425 1.00 0.00 H new ATOM 184 N TYR A 16 14.042 6.239 -1.795 1.00 0.00 N ATOM 185 CA TYR A 16 15.411 5.936 -2.196 1.00 0.00 C ATOM 186 C TYR A 16 15.544 4.477 -2.622 1.00 0.00 C ATOM 187 O TYR A 16 14.618 3.683 -2.458 1.00 0.00 O ATOM 188 CB TYR A 16 16.378 6.233 -1.048 1.00 0.00 C ATOM 189 CG TYR A 16 16.311 5.224 0.076 1.00 0.00 C ATOM 190 CD1 TYR A 16 17.072 4.063 0.040 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.486 5.433 1.175 1.00 0.00 C ATOM 192 CE1 TYR A 16 17.014 3.138 1.065 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.423 4.514 2.205 1.00 0.00 C ATOM 194 CZ TYR A 16 16.188 3.369 2.145 1.00 0.00 C ATOM 195 OH TYR A 16 16.127 2.451 3.169 1.00 0.00 O ATOM 0 H TYR A 16 13.623 5.550 -1.171 1.00 0.00 H new ATOM 0 HA TYR A 16 15.662 6.569 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.395 6.262 -1.439 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.162 7.224 -0.649 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.721 3.880 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 16 14.884 6.328 1.225 1.00 0.00 H new ATOM 0 HE1 TYR A 16 17.612 2.240 1.021 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.778 4.692 3.053 1.00 0.00 H new ATOM 0 HH TYR A 16 15.499 2.765 3.853 1.00 0.00 H new ATOM 205 N GLY A 17 16.704 4.131 -3.172 1.00 0.00 N ATOM 206 CA GLY A 17 16.938 2.769 -3.614 1.00 0.00 C ATOM 207 C GLY A 17 15.902 2.297 -4.614 1.00 0.00 C ATOM 208 O GLY A 17 15.155 3.102 -5.169 1.00 0.00 O ATOM 0 H GLY A 17 17.486 4.770 -3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.929 2.701 -4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.934 2.104 -2.750 1.00 0.00 H new ATOM 212 N GLU A 18 15.857 0.988 -4.846 1.00 0.00 N ATOM 213 CA GLU A 18 14.906 0.412 -5.788 1.00 0.00 C ATOM 214 C GLU A 18 13.489 0.447 -5.222 1.00 0.00 C ATOM 215 O GLU A 18 13.184 -0.235 -4.244 1.00 0.00 O ATOM 216 CB GLU A 18 15.297 -1.028 -6.126 1.00 0.00 C ATOM 217 CG GLU A 18 16.237 -1.141 -7.314 1.00 0.00 C ATOM 218 CD GLU A 18 16.072 -2.447 -8.067 1.00 0.00 C ATOM 219 OE1 GLU A 18 16.751 -3.431 -7.706 1.00 0.00 O ATOM 220 OE2 GLU A 18 15.262 -2.484 -9.016 1.00 0.00 O ATOM 0 H GLU A 18 16.468 0.308 -4.394 1.00 0.00 H new ATOM 0 HA GLU A 18 14.929 1.010 -6.699 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.770 -1.481 -5.255 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.394 -1.602 -6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.058 -0.309 -7.995 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.267 -1.054 -6.967 1.00 0.00 H new ATOM 227 N MET A 19 12.629 1.247 -5.843 1.00 0.00 N ATOM 228 CA MET A 19 11.245 1.371 -5.401 1.00 0.00 C ATOM 229 C MET A 19 10.284 0.893 -6.485 1.00 0.00 C ATOM 230 O MET A 19 10.510 1.120 -7.674 1.00 0.00 O ATOM 231 CB MET A 19 10.933 2.822 -5.030 1.00 0.00 C ATOM 232 CG MET A 19 11.720 3.325 -3.831 1.00 0.00 C ATOM 233 SD MET A 19 10.837 4.595 -2.905 1.00 0.00 S ATOM 234 CE MET A 19 9.516 3.628 -2.179 1.00 0.00 C ATOM 0 H MET A 19 12.866 1.819 -6.654 1.00 0.00 H new ATOM 0 HA MET A 19 11.113 0.743 -4.520 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.145 3.461 -5.887 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.867 2.914 -4.819 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.943 2.487 -3.170 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.675 3.726 -4.170 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.023 4.211 -1.401 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.792 3.365 -2.950 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.928 2.718 -1.743 1.00 0.00 H new ATOM 244 N VAL A 20 9.210 0.229 -6.067 1.00 0.00 N ATOM 245 CA VAL A 20 8.214 -0.279 -7.003 1.00 0.00 C ATOM 246 C VAL A 20 6.941 0.558 -6.960 1.00 0.00 C ATOM 247 O VAL A 20 6.156 0.466 -6.017 1.00 0.00 O ATOM 248 CB VAL A 20 7.859 -1.748 -6.701 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.281 -1.880 -5.300 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.888 -2.285 -7.741 1.00 0.00 C ATOM 0 H VAL A 20 9.008 0.031 -5.087 1.00 0.00 H new ATOM 0 HA VAL A 20 8.654 -0.215 -7.998 1.00 0.00 H new ATOM 0 HB VAL A 20 8.771 -2.342 -6.749 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.036 -2.924 -5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.014 -1.536 -4.570 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.378 -1.275 -5.220 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.648 -3.323 -7.513 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.975 -1.690 -7.728 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.344 -2.227 -8.729 1.00 0.00 H new ATOM 260 N GLY A 21 6.743 1.377 -7.989 1.00 0.00 N ATOM 261 CA GLY A 21 5.563 2.220 -8.050 1.00 0.00 C ATOM 262 C GLY A 21 4.283 1.418 -8.176 1.00 0.00 C ATOM 263 O GLY A 21 4.112 0.653 -9.125 1.00 0.00 O ATOM 0 H GLY A 21 7.379 1.472 -8.781 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.514 2.837 -7.153 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.648 2.898 -8.899 1.00 0.00 H new ATOM 267 N CYS A 22 3.382 1.590 -7.215 1.00 0.00 N ATOM 268 CA CYS A 22 2.112 0.875 -7.220 1.00 0.00 C ATOM 269 C CYS A 22 1.402 1.037 -8.561 1.00 0.00 C ATOM 270 O CYS A 22 1.152 2.155 -9.012 1.00 0.00 O ATOM 271 CB CYS A 22 1.213 1.382 -6.090 1.00 0.00 C ATOM 272 SG CYS A 22 -0.340 0.449 -5.900 1.00 0.00 S ATOM 0 H CYS A 22 3.508 2.219 -6.422 1.00 0.00 H new ATOM 0 HA CYS A 22 2.319 -0.184 -7.064 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.767 1.339 -5.152 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.975 2.430 -6.272 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.527 0.169 -4.644 1.00 0.00 H new ATOM 277 N ASP A 23 1.079 -0.086 -9.192 1.00 0.00 N ATOM 278 CA ASP A 23 0.396 -0.070 -10.481 1.00 0.00 C ATOM 279 C ASP A 23 -0.740 0.949 -10.481 1.00 0.00 C ATOM 280 O ASP A 23 -1.017 1.583 -11.498 1.00 0.00 O ATOM 281 CB ASP A 23 -0.149 -1.460 -10.811 1.00 0.00 C ATOM 282 CG ASP A 23 0.851 -2.308 -11.572 1.00 0.00 C ATOM 283 OD1 ASP A 23 1.708 -1.730 -12.272 1.00 0.00 O ATOM 284 OD2 ASP A 23 0.776 -3.550 -11.467 1.00 0.00 O ATOM 0 H ASP A 23 1.279 -1.019 -8.832 1.00 0.00 H new ATOM 0 HA ASP A 23 1.119 0.218 -11.244 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.423 -1.968 -9.887 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.060 -1.359 -11.402 1.00 0.00 H new ATOM 289 N ASN A 24 -1.394 1.099 -9.334 1.00 0.00 N ATOM 290 CA ASN A 24 -2.501 2.039 -9.202 1.00 0.00 C ATOM 291 C ASN A 24 -1.986 3.459 -8.988 1.00 0.00 C ATOM 292 O ASN A 24 -1.527 3.805 -7.899 1.00 0.00 O ATOM 293 CB ASN A 24 -3.407 1.633 -8.039 1.00 0.00 C ATOM 294 CG ASN A 24 -4.773 2.287 -8.114 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.313 2.500 -9.200 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.339 2.610 -6.957 1.00 0.00 N ATOM 0 H ASN A 24 -1.176 0.582 -8.482 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.077 2.015 -10.127 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.526 0.549 -8.036 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.929 1.904 -7.098 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.258 3.053 -6.945 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.855 2.415 -6.081 1.00 0.00 H new ATOM 303 N GLN A 25 -2.066 4.276 -10.033 1.00 0.00 N ATOM 304 CA GLN A 25 -1.608 5.659 -9.959 1.00 0.00 C ATOM 305 C GLN A 25 -2.326 6.411 -8.843 1.00 0.00 C ATOM 306 O GLN A 25 -1.771 7.333 -8.245 1.00 0.00 O ATOM 307 CB GLN A 25 -1.834 6.366 -11.296 1.00 0.00 C ATOM 308 CG GLN A 25 -0.819 5.990 -12.363 1.00 0.00 C ATOM 309 CD GLN A 25 0.463 6.792 -12.257 1.00 0.00 C ATOM 310 OE1 GLN A 25 0.476 7.894 -11.708 1.00 0.00 O ATOM 311 NE2 GLN A 25 1.551 6.241 -12.782 1.00 0.00 N ATOM 0 H GLN A 25 -2.444 4.005 -10.941 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.541 5.651 -9.738 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.834 6.129 -11.658 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.800 7.444 -11.138 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.587 4.928 -12.280 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.259 6.144 -13.348 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.495 5.325 -13.228 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.443 6.733 -12.740 1.00 0.00 H new ATOM 320 N ASP A 26 -3.563 6.012 -8.569 1.00 0.00 N ATOM 321 CA ASP A 26 -4.358 6.648 -7.525 1.00 0.00 C ATOM 322 C ASP A 26 -3.696 6.482 -6.161 1.00 0.00 C ATOM 323 O ASP A 26 -3.915 7.282 -5.251 1.00 0.00 O ATOM 324 CB ASP A 26 -5.769 6.057 -7.497 1.00 0.00 C ATOM 325 CG ASP A 26 -6.531 6.439 -6.243 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.383 5.736 -5.222 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.277 7.440 -6.284 1.00 0.00 O ATOM 0 H ASP A 26 -4.037 5.251 -9.055 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.423 7.713 -7.750 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.321 6.399 -8.373 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.706 4.971 -7.564 1.00 0.00 H new ATOM 332 N CYS A 27 -2.887 5.437 -6.025 1.00 0.00 N ATOM 333 CA CYS A 27 -2.194 5.163 -4.772 1.00 0.00 C ATOM 334 C CYS A 27 -1.614 6.444 -4.181 1.00 0.00 C ATOM 335 O CYS A 27 -0.991 7.251 -4.872 1.00 0.00 O ATOM 336 CB CYS A 27 -1.078 4.140 -4.995 1.00 0.00 C ATOM 337 SG CYS A 27 -0.550 3.274 -3.481 1.00 0.00 S ATOM 0 H CYS A 27 -2.695 4.765 -6.768 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.917 4.753 -4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.416 3.403 -5.723 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.217 4.647 -5.430 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.592 2.794 -2.870 1.00 0.00 H new ATOM 342 N PRO A 28 -1.821 6.638 -2.870 1.00 0.00 N ATOM 343 CA PRO A 28 -1.326 7.819 -2.156 1.00 0.00 C ATOM 344 C PRO A 28 0.192 7.817 -2.015 1.00 0.00 C ATOM 345 O PRO A 28 0.797 8.843 -1.704 1.00 0.00 O ATOM 346 CB PRO A 28 -1.990 7.706 -0.781 1.00 0.00 C ATOM 347 CG PRO A 28 -2.260 6.251 -0.608 1.00 0.00 C ATOM 348 CD PRO A 28 -2.554 5.718 -1.983 1.00 0.00 C ATOM 0 HA PRO A 28 -1.561 8.743 -2.684 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.337 8.084 0.006 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.911 8.287 -0.737 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.401 5.744 -0.169 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.104 6.088 0.062 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.210 4.690 -2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.623 5.722 -2.195 1.00 0.00 H new ATOM 356 N ILE A 29 0.802 6.659 -2.247 1.00 0.00 N ATOM 357 CA ILE A 29 2.250 6.525 -2.147 1.00 0.00 C ATOM 358 C ILE A 29 2.874 6.267 -3.515 1.00 0.00 C ATOM 359 O ILE A 29 3.808 6.957 -3.921 1.00 0.00 O ATOM 360 CB ILE A 29 2.646 5.384 -1.191 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.852 5.484 0.113 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.141 5.422 -0.912 1.00 0.00 C ATOM 363 CD1 ILE A 29 1.930 4.237 0.965 1.00 0.00 C ATOM 0 H ILE A 29 0.316 5.800 -2.505 1.00 0.00 H new ATOM 0 HA ILE A 29 2.627 7.467 -1.750 1.00 0.00 H new ATOM 0 HB ILE A 29 2.409 4.432 -1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.221 6.332 0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.808 5.689 -0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.406 4.610 -0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.689 5.308 -1.847 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.401 6.376 -0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.344 4.379 1.873 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.533 3.389 0.406 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.969 4.042 1.231 1.00 0.00 H new ATOM 375 N GLU A 30 2.348 5.270 -4.220 1.00 0.00 N ATOM 376 CA GLU A 30 2.854 4.922 -5.542 1.00 0.00 C ATOM 377 C GLU A 30 4.364 4.707 -5.509 1.00 0.00 C ATOM 378 O GLU A 30 5.046 4.863 -6.521 1.00 0.00 O ATOM 379 CB GLU A 30 2.506 6.019 -6.551 1.00 0.00 C ATOM 380 CG GLU A 30 2.622 5.573 -7.999 1.00 0.00 C ATOM 381 CD GLU A 30 2.996 6.710 -8.930 1.00 0.00 C ATOM 382 OE1 GLU A 30 3.786 7.583 -8.513 1.00 0.00 O ATOM 383 OE2 GLU A 30 2.498 6.727 -10.076 1.00 0.00 O ATOM 0 H GLU A 30 1.573 4.690 -3.898 1.00 0.00 H new ATOM 0 HA GLU A 30 2.379 3.990 -5.850 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.488 6.362 -6.366 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.164 6.872 -6.389 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.372 4.785 -8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.674 5.142 -8.320 1.00 0.00 H new ATOM 390 N TRP A 31 4.879 4.349 -4.338 1.00 0.00 N ATOM 391 CA TRP A 31 6.308 4.113 -4.171 1.00 0.00 C ATOM 392 C TRP A 31 6.588 3.351 -2.881 1.00 0.00 C ATOM 393 O TRP A 31 6.496 3.908 -1.787 1.00 0.00 O ATOM 394 CB TRP A 31 7.068 5.441 -4.168 1.00 0.00 C ATOM 395 CG TRP A 31 7.033 6.149 -5.489 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.221 7.189 -5.840 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.844 5.866 -6.635 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.478 7.570 -7.135 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.470 6.774 -7.644 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.850 4.935 -6.905 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.067 6.776 -8.902 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.442 4.938 -8.154 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.050 5.854 -9.139 1.00 0.00 C ATOM 0 H TRP A 31 4.328 4.216 -3.490 1.00 0.00 H new ATOM 0 HA TRP A 31 6.651 3.507 -5.010 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.644 6.092 -3.404 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.106 5.257 -3.890 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.485 7.645 -5.195 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.007 8.323 -7.636 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.160 4.226 -6.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.765 7.480 -9.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.220 4.222 -8.374 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.533 5.832 -10.105 1.00 0.00 H new ATOM 414 N PHE A 32 6.929 2.074 -3.016 1.00 0.00 N ATOM 415 CA PHE A 32 7.222 1.234 -1.859 1.00 0.00 C ATOM 416 C PHE A 32 8.555 0.514 -2.033 1.00 0.00 C ATOM 417 O PHE A 32 8.918 0.113 -3.140 1.00 0.00 O ATOM 418 CB PHE A 32 6.102 0.214 -1.647 1.00 0.00 C ATOM 419 CG PHE A 32 4.741 0.836 -1.514 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.085 1.344 -2.623 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.118 0.912 -0.278 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.833 1.917 -2.503 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.866 1.483 -0.153 1.00 0.00 C ATOM 424 CZ PHE A 32 2.223 1.988 -1.266 1.00 0.00 C ATOM 0 H PHE A 32 7.009 1.598 -3.914 1.00 0.00 H new ATOM 0 HA PHE A 32 7.289 1.877 -0.982 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.094 -0.483 -2.485 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.316 -0.367 -0.750 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.557 1.292 -3.593 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.617 0.521 0.597 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.332 2.309 -3.376 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.390 1.534 0.815 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.246 2.437 -1.169 1.00 0.00 H new ATOM 434 N HIS A 33 9.283 0.354 -0.932 1.00 0.00 N ATOM 435 CA HIS A 33 10.577 -0.318 -0.962 1.00 0.00 C ATOM 436 C HIS A 33 10.410 -1.807 -1.251 1.00 0.00 C ATOM 437 O HIS A 33 9.370 -2.395 -0.952 1.00 0.00 O ATOM 438 CB HIS A 33 11.307 -0.124 0.367 1.00 0.00 C ATOM 439 CG HIS A 33 11.574 1.312 0.700 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.588 1.796 1.991 1.00 0.00 N ATOM 441 CD2 HIS A 33 11.840 2.371 -0.100 1.00 0.00 C ATOM 442 CE1 HIS A 33 11.849 3.090 1.971 1.00 0.00 C ATOM 443 NE2 HIS A 33 12.007 3.464 0.714 1.00 0.00 N ATOM 0 H HIS A 33 8.999 0.681 -0.008 1.00 0.00 H new ATOM 0 HA HIS A 33 11.170 0.125 -1.762 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.714 -0.570 1.166 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.254 -0.663 0.334 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.908 2.359 -1.178 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.921 3.733 2.835 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.219 4.411 0.399 1.00 0.00 H new ATOM 451 N TYR A 34 11.439 -2.411 -1.835 1.00 0.00 N ATOM 452 CA TYR A 34 11.404 -3.830 -2.167 1.00 0.00 C ATOM 453 C TYR A 34 11.474 -4.687 -0.906 1.00 0.00 C ATOM 454 O TYR A 34 10.870 -5.756 -0.835 1.00 0.00 O ATOM 455 CB TYR A 34 12.562 -4.184 -3.102 1.00 0.00 C ATOM 456 CG TYR A 34 12.305 -3.821 -4.547 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.664 -2.635 -4.883 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.706 -4.663 -5.577 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.427 -2.300 -6.202 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.475 -4.335 -6.899 1.00 0.00 C ATOM 461 CZ TYR A 34 11.835 -3.153 -7.206 1.00 0.00 C ATOM 462 OH TYR A 34 11.602 -2.821 -8.522 1.00 0.00 O ATOM 0 H TYR A 34 12.308 -1.940 -2.088 1.00 0.00 H new ATOM 0 HA TYR A 34 10.460 -4.036 -2.672 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.462 -3.672 -2.762 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.759 -5.254 -3.034 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.346 -1.963 -4.099 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.207 -5.590 -5.340 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.925 -1.375 -6.446 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.794 -5.001 -7.687 1.00 0.00 H new ATOM 0 HH TYR A 34 11.952 -3.527 -9.104 1.00 0.00 H new ATOM 472 N GLY A 35 12.215 -4.206 0.087 1.00 0.00 N ATOM 473 CA GLY A 35 12.351 -4.939 1.333 1.00 0.00 C ATOM 474 C GLY A 35 11.143 -4.779 2.234 1.00 0.00 C ATOM 475 O GLY A 35 10.859 -5.643 3.064 1.00 0.00 O ATOM 0 H GLY A 35 12.723 -3.322 0.052 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.500 -5.996 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.241 -4.594 1.859 1.00 0.00 H new ATOM 479 N CYS A 36 10.429 -3.670 2.072 1.00 0.00 N ATOM 480 CA CYS A 36 9.245 -3.398 2.879 1.00 0.00 C ATOM 481 C CYS A 36 8.047 -4.195 2.373 1.00 0.00 C ATOM 482 O CYS A 36 7.209 -4.642 3.157 1.00 0.00 O ATOM 483 CB CYS A 36 8.922 -1.902 2.859 1.00 0.00 C ATOM 484 SG CYS A 36 9.979 -0.898 3.952 1.00 0.00 S ATOM 0 H CYS A 36 10.650 -2.945 1.389 1.00 0.00 H new ATOM 0 HA CYS A 36 9.456 -3.704 3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.020 -1.534 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.881 -1.762 3.150 1.00 0.00 H new ATOM 0 HG CYS A 36 10.545 0.046 3.261 1.00 0.00 H new ATOM 489 N VAL A 37 7.972 -4.370 1.058 1.00 0.00 N ATOM 490 CA VAL A 37 6.878 -5.115 0.446 1.00 0.00 C ATOM 491 C VAL A 37 7.280 -6.560 0.176 1.00 0.00 C ATOM 492 O VAL A 37 6.432 -7.448 0.103 1.00 0.00 O ATOM 493 CB VAL A 37 6.425 -4.464 -0.874 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.970 -3.032 -0.636 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.544 -4.512 -1.903 1.00 0.00 C ATOM 0 H VAL A 37 8.656 -4.006 0.395 1.00 0.00 H new ATOM 0 HA VAL A 37 6.049 -5.098 1.154 1.00 0.00 H new ATOM 0 HB VAL A 37 5.578 -5.028 -1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.654 -2.589 -1.580 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.135 -3.027 0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.795 -2.452 -0.221 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.206 -4.048 -2.830 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.412 -3.973 -1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.817 -5.550 -2.096 1.00 0.00 H new ATOM 505 N GLY A 38 8.581 -6.789 0.028 1.00 0.00 N ATOM 506 CA GLY A 38 9.074 -8.129 -0.232 1.00 0.00 C ATOM 507 C GLY A 38 9.205 -8.421 -1.713 1.00 0.00 C ATOM 508 O GLY A 38 8.390 -9.146 -2.286 1.00 0.00 O ATOM 0 H GLY A 38 9.303 -6.070 0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.045 -8.255 0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.399 -8.855 0.220 1.00 0.00 H new ATOM 512 N LEU A 39 10.232 -7.855 -2.337 1.00 0.00 N ATOM 513 CA LEU A 39 10.467 -8.057 -3.763 1.00 0.00 C ATOM 514 C LEU A 39 11.956 -8.211 -4.053 1.00 0.00 C ATOM 515 O LEU A 39 12.775 -7.411 -3.598 1.00 0.00 O ATOM 516 CB LEU A 39 9.898 -6.884 -4.565 1.00 0.00 C ATOM 517 CG LEU A 39 8.397 -6.934 -4.853 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.951 -5.674 -5.579 1.00 0.00 C ATOM 519 CD2 LEU A 39 8.052 -8.172 -5.669 1.00 0.00 C ATOM 0 H LEU A 39 10.915 -7.253 -1.878 1.00 0.00 H new ATOM 0 HA LEU A 39 9.961 -8.974 -4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.114 -5.962 -4.025 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.429 -6.828 -5.516 1.00 0.00 H new ATOM 0 HG LEU A 39 7.865 -6.989 -3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.880 -5.727 -5.776 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.163 -4.803 -4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.489 -5.588 -6.523 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.980 -8.192 -5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.593 -8.147 -6.615 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.336 -9.065 -5.112 1.00 0.00 H new ATOM 531 N THR A 40 12.302 -9.243 -4.816 1.00 0.00 N ATOM 532 CA THR A 40 13.692 -9.502 -5.168 1.00 0.00 C ATOM 533 C THR A 40 14.076 -8.784 -6.457 1.00 0.00 C ATOM 534 O THR A 40 15.209 -8.331 -6.612 1.00 0.00 O ATOM 535 CB THR A 40 13.958 -11.010 -5.336 1.00 0.00 C ATOM 536 OG1 THR A 40 13.174 -11.529 -6.416 1.00 0.00 O ATOM 537 CG2 THR A 40 13.629 -11.763 -4.056 1.00 0.00 C ATOM 0 H THR A 40 11.638 -9.914 -5.202 1.00 0.00 H new ATOM 0 HA THR A 40 14.301 -9.122 -4.348 1.00 0.00 H new ATOM 0 HB THR A 40 15.016 -11.147 -5.558 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.350 -12.488 -6.517 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.825 -12.826 -4.199 1.00 0.00 H new ATOM 0 HG22 THR A 40 14.249 -11.386 -3.242 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.577 -11.618 -3.808 1.00 0.00 H new ATOM 545 N GLU A 41 13.123 -8.683 -7.379 1.00 0.00 N ATOM 546 CA GLU A 41 13.363 -8.019 -8.655 1.00 0.00 C ATOM 547 C GLU A 41 12.081 -7.386 -9.188 1.00 0.00 C ATOM 548 O GLU A 41 11.042 -7.413 -8.530 1.00 0.00 O ATOM 549 CB GLU A 41 13.916 -9.015 -9.677 1.00 0.00 C ATOM 550 CG GLU A 41 12.851 -9.895 -10.308 1.00 0.00 C ATOM 551 CD GLU A 41 13.381 -11.259 -10.706 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.748 -12.039 -9.802 1.00 0.00 O ATOM 553 OE2 GLU A 41 13.429 -11.546 -11.920 1.00 0.00 O ATOM 0 H GLU A 41 12.179 -9.052 -7.266 1.00 0.00 H new ATOM 0 HA GLU A 41 14.097 -7.230 -8.493 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.434 -8.466 -10.463 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.657 -9.649 -9.190 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.026 -10.020 -9.606 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.447 -9.395 -11.189 1.00 0.00 H new ATOM 560 N ALA A 42 12.164 -6.815 -10.385 1.00 0.00 N ATOM 561 CA ALA A 42 11.012 -6.176 -11.008 1.00 0.00 C ATOM 562 C ALA A 42 9.940 -7.201 -11.361 1.00 0.00 C ATOM 563 O ALA A 42 10.184 -8.166 -12.086 1.00 0.00 O ATOM 564 CB ALA A 42 11.441 -5.409 -12.250 1.00 0.00 C ATOM 0 H ALA A 42 13.017 -6.782 -10.943 1.00 0.00 H new ATOM 0 HA ALA A 42 10.585 -5.475 -10.291 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.570 -4.937 -12.705 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.165 -4.643 -11.973 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.895 -6.097 -12.963 1.00 0.00 H new ATOM 570 N PRO A 43 8.723 -6.989 -10.838 1.00 0.00 N ATOM 571 CA PRO A 43 7.589 -7.885 -11.084 1.00 0.00 C ATOM 572 C PRO A 43 7.091 -7.808 -12.523 1.00 0.00 C ATOM 573 O PRO A 43 6.365 -6.884 -12.891 1.00 0.00 O ATOM 574 CB PRO A 43 6.516 -7.374 -10.119 1.00 0.00 C ATOM 575 CG PRO A 43 6.860 -5.942 -9.895 1.00 0.00 C ATOM 576 CD PRO A 43 8.360 -5.860 -9.966 1.00 0.00 C ATOM 0 HA PRO A 43 7.856 -8.931 -10.931 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.518 -7.480 -10.544 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.525 -7.934 -9.184 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.398 -5.307 -10.651 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.496 -5.600 -8.926 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.691 -4.908 -10.382 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.815 -5.952 -8.980 1.00 0.00 H new ATOM 584 N LYS A 44 7.485 -8.784 -13.334 1.00 0.00 N ATOM 585 CA LYS A 44 7.077 -8.828 -14.734 1.00 0.00 C ATOM 586 C LYS A 44 5.592 -8.513 -14.878 1.00 0.00 C ATOM 587 O LYS A 44 5.206 -7.635 -15.648 1.00 0.00 O ATOM 588 CB LYS A 44 7.378 -10.205 -15.330 1.00 0.00 C ATOM 589 CG LYS A 44 8.770 -10.318 -15.928 1.00 0.00 C ATOM 590 CD LYS A 44 8.903 -9.488 -17.194 1.00 0.00 C ATOM 591 CE LYS A 44 8.375 -10.236 -18.408 1.00 0.00 C ATOM 592 NZ LYS A 44 8.719 -9.543 -19.680 1.00 0.00 N ATOM 0 H LYS A 44 8.087 -9.556 -13.046 1.00 0.00 H new ATOM 0 HA LYS A 44 7.644 -8.072 -15.277 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.263 -10.961 -14.553 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.641 -10.427 -16.102 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.509 -9.989 -15.197 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.987 -11.362 -16.152 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.357 -8.552 -17.076 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.950 -9.228 -17.352 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.788 -11.245 -18.421 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.292 -10.336 -18.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.341 -10.085 -20.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.304 -8.590 -19.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.753 -9.470 -19.767 1.00 0.00 H new ATOM 606 N GLY A 45 4.763 -9.235 -14.130 1.00 0.00 N ATOM 607 CA GLY A 45 3.329 -9.016 -14.189 1.00 0.00 C ATOM 608 C GLY A 45 2.913 -7.718 -13.525 1.00 0.00 C ATOM 609 O GLY A 45 3.668 -6.746 -13.517 1.00 0.00 O ATOM 0 H GLY A 45 5.059 -9.967 -13.484 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.009 -9.007 -15.231 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.817 -9.848 -13.706 1.00 0.00 H new ATOM 613 N LYS A 46 1.707 -7.701 -12.968 1.00 0.00 N ATOM 614 CA LYS A 46 1.190 -6.513 -12.298 1.00 0.00 C ATOM 615 C LYS A 46 1.339 -6.634 -10.785 1.00 0.00 C ATOM 616 O LYS A 46 0.990 -7.658 -10.198 1.00 0.00 O ATOM 617 CB LYS A 46 -0.281 -6.298 -12.662 1.00 0.00 C ATOM 618 CG LYS A 46 -0.489 -5.789 -14.078 1.00 0.00 C ATOM 619 CD LYS A 46 -0.398 -4.274 -14.145 1.00 0.00 C ATOM 620 CE LYS A 46 -0.432 -3.777 -15.583 1.00 0.00 C ATOM 621 NZ LYS A 46 -1.813 -3.784 -16.140 1.00 0.00 N ATOM 0 H LYS A 46 1.069 -8.497 -12.967 1.00 0.00 H new ATOM 0 HA LYS A 46 1.770 -5.654 -12.634 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.818 -7.239 -12.541 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.720 -5.588 -11.961 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.259 -6.229 -14.737 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.464 -6.112 -14.442 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.224 -3.834 -13.587 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.523 -3.942 -13.666 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.028 -2.766 -15.627 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.211 -4.405 -16.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.793 -3.439 -17.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.190 -4.753 -16.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.421 -3.165 -15.567 1.00 0.00 H new ATOM 635 N TRP A 47 1.856 -5.582 -10.161 1.00 0.00 N ATOM 636 CA TRP A 47 2.048 -5.570 -8.715 1.00 0.00 C ATOM 637 C TRP A 47 1.255 -4.439 -8.069 1.00 0.00 C ATOM 638 O TRP A 47 1.287 -3.300 -8.537 1.00 0.00 O ATOM 639 CB TRP A 47 3.533 -5.425 -8.379 1.00 0.00 C ATOM 640 CG TRP A 47 3.807 -5.379 -6.906 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.094 -6.437 -6.092 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.817 -4.215 -6.072 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.283 -6.001 -4.803 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.119 -4.642 -4.764 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.603 -2.853 -6.304 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.210 -3.755 -3.695 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.693 -1.975 -5.241 1.00 0.00 C ATOM 648 CH2 TRP A 47 3.995 -2.428 -3.950 1.00 0.00 C ATOM 0 H TRP A 47 2.150 -4.727 -10.633 1.00 0.00 H new ATOM 0 HA TRP A 47 1.683 -6.517 -8.317 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.080 -6.259 -8.817 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.916 -4.515 -8.841 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.162 -7.466 -6.414 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.509 -6.594 -4.004 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.372 -2.494 -7.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.442 -4.102 -2.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.528 -0.921 -5.408 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.059 -1.716 -3.140 1.00 0.00 H new ATOM 659 N TYR A 48 0.545 -4.759 -6.994 1.00 0.00 N ATOM 660 CA TYR A 48 -0.258 -3.770 -6.285 1.00 0.00 C ATOM 661 C TYR A 48 0.082 -3.755 -4.798 1.00 0.00 C ATOM 662 O TYR A 48 -0.087 -4.756 -4.101 1.00 0.00 O ATOM 663 CB TYR A 48 -1.748 -4.059 -6.476 1.00 0.00 C ATOM 664 CG TYR A 48 -2.229 -3.846 -7.894 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.313 -2.569 -8.435 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.601 -4.921 -8.691 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.753 -2.369 -9.730 1.00 0.00 C ATOM 668 CE2 TYR A 48 -3.041 -4.731 -9.987 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.115 -3.454 -10.502 1.00 0.00 C ATOM 670 OH TYR A 48 -3.554 -3.260 -11.791 1.00 0.00 O ATOM 0 H TYR A 48 0.509 -5.696 -6.594 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.029 -2.789 -6.701 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.950 -5.089 -6.184 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.322 -3.419 -5.806 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.030 -1.718 -7.833 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.545 -5.923 -8.291 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.813 -1.370 -10.135 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.325 -5.578 -10.593 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.768 -4.126 -12.198 1.00 0.00 H new ATOM 680 N CYS A 49 0.563 -2.613 -4.319 1.00 0.00 N ATOM 681 CA CYS A 49 0.927 -2.465 -2.915 1.00 0.00 C ATOM 682 C CYS A 49 -0.106 -3.131 -2.012 1.00 0.00 C ATOM 683 O CYS A 49 -1.267 -3.311 -2.382 1.00 0.00 O ATOM 684 CB CYS A 49 1.058 -0.984 -2.554 1.00 0.00 C ATOM 685 SG CYS A 49 -0.532 -0.153 -2.238 1.00 0.00 S ATOM 0 H CYS A 49 0.710 -1.776 -4.883 1.00 0.00 H new ATOM 0 HA CYS A 49 1.888 -2.956 -2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.687 -0.891 -1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.571 -0.467 -3.365 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.485 1.062 -2.698 1.00 0.00 H new ATOM 690 N PRO A 50 0.323 -3.505 -0.797 1.00 0.00 N ATOM 691 CA PRO A 50 -0.549 -4.156 0.185 1.00 0.00 C ATOM 692 C PRO A 50 -1.604 -3.207 0.742 1.00 0.00 C ATOM 693 O PRO A 50 -2.538 -3.633 1.421 1.00 0.00 O ATOM 694 CB PRO A 50 0.419 -4.588 1.289 1.00 0.00 C ATOM 695 CG PRO A 50 1.568 -3.646 1.174 1.00 0.00 C ATOM 696 CD PRO A 50 1.693 -3.322 -0.289 1.00 0.00 C ATOM 0 HA PRO A 50 -1.112 -4.980 -0.253 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.048 -4.525 2.272 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.739 -5.621 1.153 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.393 -2.744 1.760 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.484 -4.100 1.553 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.047 -2.303 -0.446 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.399 -3.985 -0.789 1.00 0.00 H new ATOM 704 N GLN A 51 -1.448 -1.919 0.451 1.00 0.00 N ATOM 705 CA GLN A 51 -2.388 -0.910 0.925 1.00 0.00 C ATOM 706 C GLN A 51 -3.609 -0.834 0.015 1.00 0.00 C ATOM 707 O GLN A 51 -4.703 -0.478 0.454 1.00 0.00 O ATOM 708 CB GLN A 51 -1.706 0.457 0.999 1.00 0.00 C ATOM 709 CG GLN A 51 -1.047 0.737 2.340 1.00 0.00 C ATOM 710 CD GLN A 51 -0.337 2.076 2.373 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.775 2.189 2.890 1.00 0.00 O ATOM 712 NE2 GLN A 51 -0.977 3.099 1.820 1.00 0.00 N ATOM 0 H GLN A 51 -0.680 -1.550 -0.110 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.719 -1.198 1.923 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.953 0.521 0.213 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.444 1.233 0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.803 0.712 3.125 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.331 -0.055 2.561 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.897 2.960 1.403 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.548 4.025 1.812 1.00 0.00 H new ATOM 721 N CYS A 52 -3.416 -1.171 -1.256 1.00 0.00 N ATOM 722 CA CYS A 52 -4.501 -1.141 -2.229 1.00 0.00 C ATOM 723 C CYS A 52 -5.245 -2.473 -2.256 1.00 0.00 C ATOM 724 O CYS A 52 -6.457 -2.524 -2.044 1.00 0.00 O ATOM 725 CB CYS A 52 -3.955 -0.821 -3.622 1.00 0.00 C ATOM 726 SG CYS A 52 -3.588 0.943 -3.890 1.00 0.00 S ATOM 0 H CYS A 52 -2.517 -1.468 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.201 -0.360 -1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.046 -1.399 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.679 -1.148 -4.368 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.489 1.058 -4.574 1.00 0.00 H new ATOM 731 N THR A 53 -4.511 -3.550 -2.518 1.00 0.00 N ATOM 732 CA THR A 53 -5.101 -4.881 -2.574 1.00 0.00 C ATOM 733 C THR A 53 -6.055 -5.109 -1.407 1.00 0.00 C ATOM 734 O THR A 53 -7.034 -5.846 -1.529 1.00 0.00 O ATOM 735 CB THR A 53 -4.017 -5.976 -2.557 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.091 -5.766 -3.629 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.642 -7.358 -2.683 1.00 0.00 C ATOM 0 H THR A 53 -3.507 -3.526 -2.695 1.00 0.00 H new ATOM 0 HA THR A 53 -5.656 -4.942 -3.510 1.00 0.00 H new ATOM 0 HB THR A 53 -3.489 -5.919 -1.605 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.443 -5.077 -3.372 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.858 -8.115 -2.669 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.324 -7.526 -1.849 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.193 -7.424 -3.621 1.00 0.00 H new ATOM 745 N ALA A 54 -5.765 -4.472 -0.278 1.00 0.00 N ATOM 746 CA ALA A 54 -6.600 -4.603 0.910 1.00 0.00 C ATOM 747 C ALA A 54 -7.894 -3.811 0.761 1.00 0.00 C ATOM 748 O ALA A 54 -8.963 -4.268 1.166 1.00 0.00 O ATOM 749 CB ALA A 54 -5.837 -4.146 2.144 1.00 0.00 C ATOM 0 H ALA A 54 -4.958 -3.860 -0.161 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.861 -5.655 1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.472 -4.249 3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.944 -4.759 2.267 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.547 -3.102 2.026 1.00 0.00 H new ATOM 755 N ALA A 55 -7.791 -2.621 0.179 1.00 0.00 N ATOM 756 CA ALA A 55 -8.954 -1.766 -0.024 1.00 0.00 C ATOM 757 C ALA A 55 -9.839 -2.300 -1.145 1.00 0.00 C ATOM 758 O ALA A 55 -11.058 -2.381 -1.000 1.00 0.00 O ATOM 759 CB ALA A 55 -8.514 -0.341 -0.329 1.00 0.00 C ATOM 0 H ALA A 55 -6.914 -2.227 -0.160 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.539 -1.765 0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.392 0.287 -0.478 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.929 0.046 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.905 -0.334 -1.233 1.00 0.00 H new ATOM 765 N MET A 56 -9.217 -2.661 -2.262 1.00 0.00 N ATOM 766 CA MET A 56 -9.950 -3.188 -3.408 1.00 0.00 C ATOM 767 C MET A 56 -10.749 -4.428 -3.019 1.00 0.00 C ATOM 768 O MET A 56 -11.867 -4.633 -3.493 1.00 0.00 O ATOM 769 CB MET A 56 -8.985 -3.526 -4.546 1.00 0.00 C ATOM 770 CG MET A 56 -8.103 -2.360 -4.962 1.00 0.00 C ATOM 771 SD MET A 56 -6.707 -2.873 -5.980 1.00 0.00 S ATOM 772 CE MET A 56 -7.536 -3.880 -7.208 1.00 0.00 C ATOM 0 H MET A 56 -8.208 -2.599 -2.399 1.00 0.00 H new ATOM 0 HA MET A 56 -10.646 -2.420 -3.747 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.352 -4.358 -4.239 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.558 -3.863 -5.409 1.00 0.00 H new ATOM 0 HG2 MET A 56 -8.702 -1.635 -5.513 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.731 -1.855 -4.071 1.00 0.00 H new ATOM 0 HE1 MET A 56 -6.866 -4.050 -8.051 1.00 0.00 H new ATOM 0 HE2 MET A 56 -7.814 -4.837 -6.766 1.00 0.00 H new ATOM 0 HE3 MET A 56 -8.433 -3.366 -7.555 1.00 0.00 H new ATOM 782 N LYS A 57 -10.170 -5.252 -2.153 1.00 0.00 N ATOM 783 CA LYS A 57 -10.828 -6.471 -1.698 1.00 0.00 C ATOM 784 C LYS A 57 -12.084 -6.145 -0.897 1.00 0.00 C ATOM 785 O LYS A 57 -13.157 -6.689 -1.158 1.00 0.00 O ATOM 786 CB LYS A 57 -9.869 -7.306 -0.846 1.00 0.00 C ATOM 787 CG LYS A 57 -9.036 -8.287 -1.653 1.00 0.00 C ATOM 788 CD LYS A 57 -8.363 -9.314 -0.758 1.00 0.00 C ATOM 789 CE LYS A 57 -7.014 -8.819 -0.258 1.00 0.00 C ATOM 790 NZ LYS A 57 -6.175 -9.932 0.268 1.00 0.00 N ATOM 0 H LYS A 57 -9.245 -5.098 -1.752 1.00 0.00 H new ATOM 0 HA LYS A 57 -11.118 -7.047 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.202 -6.637 -0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.444 -7.857 -0.101 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.672 -8.795 -2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.279 -7.744 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -9.008 -9.536 0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.229 -10.245 -1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.487 -8.319 -1.071 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.167 -8.078 0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.264 -9.554 0.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.667 -10.393 1.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.007 -10.627 -0.487 1.00 0.00 H new