USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 364 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 51 SER OG : rot -133:sc= -3.45! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -12.4! C(o=-16!,f=-12!) USER MOD Set 2.1: A 44 SER OG : rot 180:sc= 0.697 USER MOD Set 2.2: A 47 THR OG1 : rot -60:sc= 1.29 USER MOD Set 3.1: A 17 THR OG1 : rot 180:sc= -0.0741 USER MOD Set 3.2: A 33 ASN : amide:sc= -0.331 K(o=-0.15,f=-4.6!) USER MOD Set 3.3: A 36 ASN : amide:sc= 0.255 X(o=-0.15,f=-0.65) USER MOD Single : A 5 SER OG : rot 17:sc= 0.519 USER MOD Single : A 9 SER OG : rot 0:sc= 0.974 USER MOD Single : A 11 TYR OH : rot 19:sc= -3.68! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -51:sc= 0.105 USER MOD Single : A 28 ASN : amide:sc= -1.27! C(o=-1.3!,f=-1.6!) USER MOD Single : A 29 LYS NZ :NH3+ -116:sc= -0.464 (180deg=-1.97!) USER MOD Single : A 30 THR OG1 : rot 138:sc= -1.85 USER MOD Single : A 31 TYR OH : rot 180:sc= -2.11! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -2.69! C(o=-2.7!,f=-5.3!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 24:sc= -4.94! USER MOD Single : A 55 LYS NZ :NH3+ -148:sc= -0.156 (180deg=-0.821) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.104 7.842 -0.309 1.00 0.00 N ATOM 59 CA SER A 5 4.399 6.963 -1.284 1.00 0.00 C ATOM 60 C SER A 5 5.083 5.596 -1.318 1.00 0.00 C ATOM 61 O SER A 5 6.278 5.485 -1.129 1.00 0.00 O ATOM 62 CB SER A 5 4.457 7.596 -2.673 1.00 0.00 C ATOM 63 OG SER A 5 4.310 9.006 -2.553 1.00 0.00 O ATOM 0 HA SER A 5 3.358 6.843 -0.983 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.405 7.357 -3.155 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.667 7.189 -3.304 1.00 0.00 H new ATOM 0 HG SER A 5 4.473 9.274 -1.625 1.00 0.00 H new ATOM 69 N VAL A 6 4.336 4.552 -1.556 1.00 0.00 N ATOM 70 CA VAL A 6 4.952 3.194 -1.598 1.00 0.00 C ATOM 71 C VAL A 6 5.143 2.758 -3.045 1.00 0.00 C ATOM 72 O VAL A 6 5.393 1.607 -3.338 1.00 0.00 O ATOM 73 CB VAL A 6 4.039 2.202 -0.891 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.666 0.807 -0.934 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.845 2.632 0.565 1.00 0.00 C ATOM 0 H VAL A 6 3.330 4.580 -1.723 1.00 0.00 H new ATOM 0 HA VAL A 6 5.920 3.224 -1.099 1.00 0.00 H new ATOM 0 HB VAL A 6 3.072 2.179 -1.394 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.011 0.098 -0.427 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.800 0.500 -1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.634 0.828 -0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.191 1.921 1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.811 2.658 1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.394 3.624 0.594 1.00 0.00 H new ATOM 85 N ASP A 7 5.032 3.679 -3.942 1.00 0.00 N ATOM 86 CA ASP A 7 5.208 3.355 -5.385 1.00 0.00 C ATOM 87 C ASP A 7 4.182 2.301 -5.809 1.00 0.00 C ATOM 88 O ASP A 7 3.801 1.444 -5.038 1.00 0.00 O ATOM 89 CB ASP A 7 6.618 2.808 -5.613 1.00 0.00 C ATOM 90 CG ASP A 7 6.768 2.376 -7.074 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.473 3.179 -7.942 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.178 1.248 -7.299 1.00 0.00 O ATOM 0 H ASP A 7 4.824 4.658 -3.743 1.00 0.00 H new ATOM 0 HA ASP A 7 5.062 4.259 -5.977 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.359 3.570 -5.370 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.803 1.962 -4.952 1.00 0.00 H new ATOM 97 N CYS A 8 3.739 2.356 -7.036 1.00 0.00 N ATOM 98 CA CYS A 8 2.745 1.357 -7.520 1.00 0.00 C ATOM 99 C CYS A 8 2.977 1.100 -9.011 1.00 0.00 C ATOM 100 O CYS A 8 2.068 0.768 -9.743 1.00 0.00 O ATOM 101 CB CYS A 8 1.329 1.893 -7.315 1.00 0.00 C ATOM 102 SG CYS A 8 0.742 1.393 -5.689 1.00 0.00 S ATOM 0 H CYS A 8 4.024 3.052 -7.725 1.00 0.00 H new ATOM 0 HA CYS A 8 2.863 0.429 -6.960 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.322 2.980 -7.400 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.665 1.508 -8.089 1.00 0.00 H new ATOM 107 N SER A 9 4.192 1.260 -9.467 1.00 0.00 N ATOM 108 CA SER A 9 4.486 1.032 -10.912 1.00 0.00 C ATOM 109 C SER A 9 4.722 -0.457 -11.167 1.00 0.00 C ATOM 110 O SER A 9 5.207 -0.851 -12.209 1.00 0.00 O ATOM 111 CB SER A 9 5.735 1.823 -11.306 1.00 0.00 C ATOM 112 OG SER A 9 6.201 1.363 -12.568 1.00 0.00 O ATOM 0 H SER A 9 4.993 1.539 -8.901 1.00 0.00 H new ATOM 0 HA SER A 9 3.637 1.366 -11.509 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.505 2.887 -11.356 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.511 1.699 -10.551 1.00 0.00 H new ATOM 0 HG SER A 9 5.611 0.652 -12.895 1.00 0.00 H new ATOM 118 N GLU A 10 4.377 -1.288 -10.224 1.00 0.00 N ATOM 119 CA GLU A 10 4.572 -2.754 -10.405 1.00 0.00 C ATOM 120 C GLU A 10 3.414 -3.493 -9.736 1.00 0.00 C ATOM 121 O GLU A 10 3.598 -4.490 -9.068 1.00 0.00 O ATOM 122 CB GLU A 10 5.893 -3.176 -9.757 1.00 0.00 C ATOM 123 CG GLU A 10 7.056 -2.488 -10.474 1.00 0.00 C ATOM 124 CD GLU A 10 7.217 -1.065 -9.937 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.541 -0.736 -8.976 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.014 -0.329 -10.495 1.00 0.00 O ATOM 0 H GLU A 10 3.966 -1.014 -9.331 1.00 0.00 H new ATOM 0 HA GLU A 10 4.600 -2.997 -11.467 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.894 -2.908 -8.700 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.008 -4.259 -9.812 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.976 -3.052 -10.321 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.872 -2.464 -11.548 1.00 0.00 H new ATOM 133 N TYR A 11 2.218 -2.998 -9.904 1.00 0.00 N ATOM 134 CA TYR A 11 1.043 -3.643 -9.282 1.00 0.00 C ATOM 135 C TYR A 11 -0.090 -3.700 -10.319 1.00 0.00 C ATOM 136 O TYR A 11 -0.043 -3.020 -11.324 1.00 0.00 O ATOM 137 CB TYR A 11 0.648 -2.817 -8.052 1.00 0.00 C ATOM 138 CG TYR A 11 1.631 -3.124 -6.943 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.468 -4.268 -6.151 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.718 -2.271 -6.719 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.393 -4.555 -5.137 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.639 -2.556 -5.704 1.00 0.00 C ATOM 143 CZ TYR A 11 3.476 -3.699 -4.914 1.00 0.00 C ATOM 144 OH TYR A 11 4.384 -3.984 -3.916 1.00 0.00 O ATOM 0 H TYR A 11 2.010 -2.164 -10.453 1.00 0.00 H new ATOM 0 HA TYR A 11 1.260 -4.662 -8.963 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.661 -1.753 -8.288 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.367 -3.062 -7.739 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.631 -4.928 -6.321 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.847 -1.390 -7.331 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.269 -5.438 -4.528 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.475 -1.894 -5.531 1.00 0.00 H new ATOM 0 HH TYR A 11 4.314 -4.930 -3.671 1.00 0.00 H new ATOM 154 N PRO A 12 -1.046 -4.550 -10.060 1.00 0.00 N ATOM 155 CA PRO A 12 -1.088 -5.364 -8.842 1.00 0.00 C ATOM 156 C PRO A 12 -0.305 -6.665 -9.033 1.00 0.00 C ATOM 157 O PRO A 12 -0.312 -7.261 -10.091 1.00 0.00 O ATOM 158 CB PRO A 12 -2.586 -5.641 -8.660 1.00 0.00 C ATOM 159 CG PRO A 12 -3.245 -5.448 -10.056 1.00 0.00 C ATOM 160 CD PRO A 12 -2.172 -4.816 -10.968 1.00 0.00 C ATOM 0 HA PRO A 12 -0.638 -4.874 -7.979 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.751 -6.653 -8.290 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.020 -4.959 -7.929 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.583 -6.402 -10.460 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.121 -4.804 -9.985 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.884 -5.492 -11.773 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.534 -3.900 -11.434 1.00 0.00 H new ATOM 168 N LYS A 13 0.373 -7.105 -8.007 1.00 0.00 N ATOM 169 CA LYS A 13 1.163 -8.363 -8.111 1.00 0.00 C ATOM 170 C LYS A 13 0.286 -9.546 -7.688 1.00 0.00 C ATOM 171 O LYS A 13 -0.498 -9.431 -6.767 1.00 0.00 O ATOM 172 CB LYS A 13 2.379 -8.266 -7.190 1.00 0.00 C ATOM 173 CG LYS A 13 3.650 -8.172 -8.035 1.00 0.00 C ATOM 174 CD LYS A 13 4.879 -8.364 -7.143 1.00 0.00 C ATOM 175 CE LYS A 13 6.078 -7.647 -7.766 1.00 0.00 C ATOM 176 NZ LYS A 13 7.340 -8.242 -7.244 1.00 0.00 N ATOM 0 H LYS A 13 0.413 -6.644 -7.098 1.00 0.00 H new ATOM 0 HA LYS A 13 1.496 -8.510 -9.138 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.292 -7.391 -6.546 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.426 -9.139 -6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.635 -8.931 -8.818 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.697 -7.203 -8.532 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.683 -7.969 -6.146 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.096 -9.426 -7.028 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.044 -7.735 -8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.041 -6.583 -7.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.155 -7.754 -7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.372 -8.136 -6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.375 -9.252 -7.489 1.00 0.00 H new ATOM 190 N PRO A 14 0.436 -10.650 -8.381 1.00 0.00 N ATOM 191 CA PRO A 14 -0.345 -11.874 -8.107 1.00 0.00 C ATOM 192 C PRO A 14 0.214 -12.626 -6.896 1.00 0.00 C ATOM 193 O PRO A 14 -0.125 -13.766 -6.649 1.00 0.00 O ATOM 194 CB PRO A 14 -0.184 -12.694 -9.389 1.00 0.00 C ATOM 195 CG PRO A 14 1.102 -12.179 -10.079 1.00 0.00 C ATOM 196 CD PRO A 14 1.381 -10.776 -9.513 1.00 0.00 C ATOM 0 HA PRO A 14 -1.387 -11.667 -7.865 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.104 -13.757 -9.162 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.050 -12.571 -10.040 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.940 -12.848 -9.883 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.971 -12.140 -11.160 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.415 -10.678 -9.182 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.211 -10.003 -10.262 1.00 0.00 H new ATOM 204 N ALA A 15 1.060 -11.992 -6.141 1.00 0.00 N ATOM 205 CA ALA A 15 1.640 -12.657 -4.939 1.00 0.00 C ATOM 206 C ALA A 15 2.084 -11.588 -3.937 1.00 0.00 C ATOM 207 O ALA A 15 2.945 -10.779 -4.220 1.00 0.00 O ATOM 208 CB ALA A 15 2.846 -13.502 -5.355 1.00 0.00 C ATOM 0 H ALA A 15 1.379 -11.037 -6.302 1.00 0.00 H new ATOM 0 HA ALA A 15 0.891 -13.301 -4.478 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.270 -13.988 -4.476 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.529 -14.260 -6.072 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.599 -12.861 -5.814 1.00 0.00 H new ATOM 214 N CYS A 16 1.501 -11.573 -2.768 1.00 0.00 N ATOM 215 CA CYS A 16 1.892 -10.547 -1.758 1.00 0.00 C ATOM 216 C CYS A 16 2.947 -11.123 -0.815 1.00 0.00 C ATOM 217 O CYS A 16 2.864 -12.259 -0.393 1.00 0.00 O ATOM 218 CB CYS A 16 0.662 -10.131 -0.947 1.00 0.00 C ATOM 219 SG CYS A 16 -0.576 -9.432 -2.061 1.00 0.00 S ATOM 0 H CYS A 16 0.774 -12.224 -2.470 1.00 0.00 H new ATOM 0 HA CYS A 16 2.303 -9.678 -2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.250 -10.992 -0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.942 -9.399 -0.190 1.00 0.00 H new ATOM 224 N THR A 17 3.936 -10.342 -0.474 1.00 0.00 N ATOM 225 CA THR A 17 4.989 -10.841 0.451 1.00 0.00 C ATOM 226 C THR A 17 4.328 -11.306 1.746 1.00 0.00 C ATOM 227 O THR A 17 3.132 -11.521 1.798 1.00 0.00 O ATOM 228 CB THR A 17 5.978 -9.713 0.757 1.00 0.00 C ATOM 229 OG1 THR A 17 5.316 -8.694 1.492 1.00 0.00 O ATOM 230 CG2 THR A 17 6.517 -9.135 -0.552 1.00 0.00 C ATOM 0 H THR A 17 4.059 -9.382 -0.796 1.00 0.00 H new ATOM 0 HA THR A 17 5.524 -11.671 -0.010 1.00 0.00 H new ATOM 0 HB THR A 17 6.808 -10.105 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.947 -7.971 1.690 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.221 -8.332 -0.333 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.024 -9.919 -1.114 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.690 -8.741 -1.144 1.00 0.00 H new ATOM 238 N LEU A 18 5.086 -11.471 2.793 1.00 0.00 N ATOM 239 CA LEU A 18 4.475 -11.930 4.069 1.00 0.00 C ATOM 240 C LEU A 18 4.913 -11.033 5.233 1.00 0.00 C ATOM 241 O LEU A 18 4.316 -11.054 6.291 1.00 0.00 O ATOM 242 CB LEU A 18 4.901 -13.374 4.343 1.00 0.00 C ATOM 243 CG LEU A 18 4.720 -14.202 3.071 1.00 0.00 C ATOM 244 CD1 LEU A 18 5.533 -15.493 3.179 1.00 0.00 C ATOM 245 CD2 LEU A 18 3.239 -14.544 2.895 1.00 0.00 C ATOM 0 H LEU A 18 6.093 -11.310 2.821 1.00 0.00 H new ATOM 0 HA LEU A 18 3.390 -11.874 3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.942 -13.404 4.665 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.304 -13.794 5.153 1.00 0.00 H new ATOM 0 HG LEU A 18 5.067 -13.628 2.212 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.403 -16.082 2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.588 -15.249 3.305 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.189 -16.069 4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.107 -15.135 1.988 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.893 -15.117 3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.660 -13.624 2.816 1.00 0.00 H new ATOM 257 N GLU A 19 5.938 -10.242 5.059 1.00 0.00 N ATOM 258 CA GLU A 19 6.377 -9.355 6.174 1.00 0.00 C ATOM 259 C GLU A 19 5.175 -8.551 6.663 1.00 0.00 C ATOM 260 O GLU A 19 4.067 -8.743 6.204 1.00 0.00 O ATOM 261 CB GLU A 19 7.471 -8.403 5.683 1.00 0.00 C ATOM 262 CG GLU A 19 8.476 -9.169 4.818 1.00 0.00 C ATOM 263 CD GLU A 19 8.831 -10.499 5.489 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.434 -10.464 6.548 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.493 -11.531 4.931 1.00 0.00 O ATOM 0 H GLU A 19 6.486 -10.172 4.201 1.00 0.00 H new ATOM 0 HA GLU A 19 6.777 -9.958 6.989 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.027 -7.590 5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.980 -7.950 6.534 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.054 -9.351 3.830 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.376 -8.572 4.675 1.00 0.00 H new ATOM 272 N TYR A 20 5.368 -7.653 7.589 1.00 0.00 N ATOM 273 CA TYR A 20 4.202 -6.865 8.077 1.00 0.00 C ATOM 274 C TYR A 20 4.510 -5.367 8.058 1.00 0.00 C ATOM 275 O TYR A 20 4.765 -4.758 9.077 1.00 0.00 O ATOM 276 CB TYR A 20 3.837 -7.289 9.500 1.00 0.00 C ATOM 277 CG TYR A 20 2.482 -6.718 9.850 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.424 -6.813 8.935 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.284 -6.091 11.086 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.169 -6.279 9.256 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.029 -5.556 11.406 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.027 -5.650 10.492 1.00 0.00 C ATOM 283 OH TYR A 20 -1.262 -5.122 10.807 1.00 0.00 O ATOM 0 H TYR A 20 6.265 -7.433 8.022 1.00 0.00 H new ATOM 0 HA TYR A 20 3.361 -7.060 7.411 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.819 -8.376 9.576 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.589 -6.933 10.204 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.576 -7.298 7.982 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.098 -6.020 11.792 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.646 -6.352 8.551 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.876 -5.071 12.359 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.229 -4.723 11.701 1.00 0.00 H new ATOM 293 N ARG A 21 4.446 -4.765 6.903 1.00 0.00 N ATOM 294 CA ARG A 21 4.685 -3.298 6.799 1.00 0.00 C ATOM 295 C ARG A 21 3.358 -2.659 6.393 1.00 0.00 C ATOM 296 O ARG A 21 3.112 -2.433 5.228 1.00 0.00 O ATOM 297 CB ARG A 21 5.745 -3.014 5.729 1.00 0.00 C ATOM 298 CG ARG A 21 6.722 -4.189 5.650 1.00 0.00 C ATOM 299 CD ARG A 21 8.118 -3.670 5.306 1.00 0.00 C ATOM 300 NE ARG A 21 8.629 -2.840 6.433 1.00 0.00 N ATOM 301 CZ ARG A 21 9.662 -2.063 6.255 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.807 -2.572 5.891 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.553 -0.777 6.447 1.00 0.00 N ATOM 0 H ARG A 21 4.237 -5.230 6.020 1.00 0.00 H new ATOM 0 HA ARG A 21 5.042 -2.894 7.746 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.267 -2.859 4.762 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.282 -2.097 5.969 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.745 -4.721 6.601 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.391 -4.901 4.894 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.793 -4.505 5.120 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.083 -3.079 4.391 1.00 0.00 H new ATOM 0 HE ARG A 21 8.171 -2.879 7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.895 -3.578 5.745 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.614 -1.964 5.752 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.660 -0.378 6.736 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.361 -0.170 6.308 1.00 0.00 H new ATOM 317 N PRO A 22 2.522 -2.427 7.372 1.00 0.00 N ATOM 318 CA PRO A 22 1.173 -1.874 7.149 1.00 0.00 C ATOM 319 C PRO A 22 1.207 -0.435 6.653 1.00 0.00 C ATOM 320 O PRO A 22 1.776 0.435 7.274 1.00 0.00 O ATOM 321 CB PRO A 22 0.506 -1.975 8.527 1.00 0.00 C ATOM 322 CG PRO A 22 1.652 -2.079 9.556 1.00 0.00 C ATOM 323 CD PRO A 22 2.857 -2.657 8.793 1.00 0.00 C ATOM 0 HA PRO A 22 0.634 -2.416 6.372 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.115 -1.101 8.723 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.145 -2.847 8.581 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.889 -1.102 9.976 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.371 -2.724 10.388 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.784 -2.155 9.071 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.993 -3.718 9.005 1.00 0.00 H new ATOM 331 N LEU A 23 0.582 -0.175 5.535 1.00 0.00 N ATOM 332 CA LEU A 23 0.559 1.211 5.010 1.00 0.00 C ATOM 333 C LEU A 23 -0.869 1.751 5.138 1.00 0.00 C ATOM 334 O LEU A 23 -1.809 1.161 4.640 1.00 0.00 O ATOM 335 CB LEU A 23 0.989 1.196 3.543 1.00 0.00 C ATOM 336 CG LEU A 23 2.227 0.310 3.387 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.173 -0.398 2.039 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.490 1.169 3.462 1.00 0.00 C ATOM 0 H LEU A 23 0.089 -0.864 4.968 1.00 0.00 H new ATOM 0 HA LEU A 23 1.242 1.848 5.571 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.178 0.821 2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.208 2.209 3.206 1.00 0.00 H new ATOM 0 HG LEU A 23 2.247 -0.428 4.189 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.054 -1.030 1.924 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.275 -1.014 1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.152 0.343 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.369 0.534 3.350 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.474 1.910 2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.529 1.676 4.426 1.00 0.00 H new ATOM 350 N CYS A 24 -1.045 2.857 5.812 1.00 0.00 N ATOM 351 CA CYS A 24 -2.420 3.412 5.970 1.00 0.00 C ATOM 352 C CYS A 24 -2.808 4.145 4.688 1.00 0.00 C ATOM 353 O CYS A 24 -2.018 4.851 4.105 1.00 0.00 O ATOM 354 CB CYS A 24 -2.451 4.389 7.162 1.00 0.00 C ATOM 355 SG CYS A 24 -3.825 5.565 7.006 1.00 0.00 S ATOM 0 H CYS A 24 -0.302 3.396 6.257 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.126 2.603 6.158 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.551 3.830 8.092 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.507 4.932 7.216 1.00 0.00 H new ATOM 360 N GLY A 25 -4.030 3.995 4.269 1.00 0.00 N ATOM 361 CA GLY A 25 -4.503 4.693 3.043 1.00 0.00 C ATOM 362 C GLY A 25 -4.587 6.196 3.326 1.00 0.00 C ATOM 363 O GLY A 25 -4.238 6.647 4.399 1.00 0.00 O ATOM 0 H GLY A 25 -4.730 3.412 4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.820 4.503 2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.479 4.311 2.745 1.00 0.00 H new ATOM 367 N SER A 26 -5.049 6.981 2.391 1.00 0.00 N ATOM 368 CA SER A 26 -5.145 8.444 2.657 1.00 0.00 C ATOM 369 C SER A 26 -6.518 8.758 3.254 1.00 0.00 C ATOM 370 O SER A 26 -6.839 9.897 3.533 1.00 0.00 O ATOM 371 CB SER A 26 -4.955 9.217 1.354 1.00 0.00 C ATOM 372 OG SER A 26 -4.653 10.574 1.652 1.00 0.00 O ATOM 0 H SER A 26 -5.360 6.679 1.468 1.00 0.00 H new ATOM 0 HA SER A 26 -4.367 8.741 3.361 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.150 8.773 0.769 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.859 9.158 0.748 1.00 0.00 H new ATOM 0 HG SER A 26 -5.318 10.927 2.279 1.00 0.00 H new ATOM 378 N ASP A 27 -7.325 7.755 3.466 1.00 0.00 N ATOM 379 CA ASP A 27 -8.669 7.990 4.060 1.00 0.00 C ATOM 380 C ASP A 27 -8.608 7.661 5.551 1.00 0.00 C ATOM 381 O ASP A 27 -9.230 8.321 6.357 1.00 0.00 O ATOM 382 CB ASP A 27 -9.699 7.087 3.375 1.00 0.00 C ATOM 383 CG ASP A 27 -9.426 5.627 3.743 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.298 5.194 3.578 1.00 0.00 O ATOM 385 OD2 ASP A 27 -10.352 4.966 4.183 1.00 0.00 O ATOM 0 H ASP A 27 -7.110 6.781 3.253 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.961 9.031 3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.706 7.368 3.683 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.649 7.216 2.294 1.00 0.00 H new ATOM 390 N ASN A 28 -7.842 6.646 5.896 1.00 0.00 N ATOM 391 CA ASN A 28 -7.670 6.209 7.325 1.00 0.00 C ATOM 392 C ASN A 28 -7.873 4.693 7.416 1.00 0.00 C ATOM 393 O ASN A 28 -8.452 4.190 8.357 1.00 0.00 O ATOM 394 CB ASN A 28 -8.666 6.908 8.257 1.00 0.00 C ATOM 395 CG ASN A 28 -8.499 6.375 9.682 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.371 5.705 10.198 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.406 6.645 10.341 1.00 0.00 N ATOM 0 H ASN A 28 -7.314 6.087 5.226 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.663 6.482 7.642 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.501 7.985 8.240 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.685 6.736 7.911 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.283 6.293 11.291 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.674 7.208 9.907 1.00 0.00 H new ATOM 404 N LYS A 29 -7.389 3.961 6.450 1.00 0.00 N ATOM 405 CA LYS A 29 -7.543 2.478 6.492 1.00 0.00 C ATOM 406 C LYS A 29 -6.161 1.840 6.645 1.00 0.00 C ATOM 407 O LYS A 29 -5.154 2.520 6.628 1.00 0.00 O ATOM 408 CB LYS A 29 -8.207 1.985 5.203 1.00 0.00 C ATOM 409 CG LYS A 29 -7.389 2.432 3.991 1.00 0.00 C ATOM 410 CD LYS A 29 -8.223 2.246 2.722 1.00 0.00 C ATOM 411 CE LYS A 29 -8.845 0.847 2.718 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.234 0.918 3.250 1.00 0.00 N ATOM 0 H LYS A 29 -6.895 4.324 5.635 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.172 2.198 7.337 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.287 0.898 5.218 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.221 2.378 5.133 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.099 3.477 4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.469 1.851 3.924 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.006 3.003 2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.597 2.379 1.840 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.853 0.444 1.705 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.246 0.170 3.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.296 0.373 4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.484 1.910 3.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.894 0.521 2.551 1.00 0.00 H new ATOM 426 N THR A 30 -6.095 0.547 6.813 1.00 0.00 N ATOM 427 CA THR A 30 -4.764 -0.105 6.987 1.00 0.00 C ATOM 428 C THR A 30 -4.625 -1.308 6.054 1.00 0.00 C ATOM 429 O THR A 30 -5.514 -2.130 5.946 1.00 0.00 O ATOM 430 CB THR A 30 -4.630 -0.604 8.425 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.680 0.495 9.320 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.299 -1.347 8.582 1.00 0.00 C ATOM 0 H THR A 30 -6.897 -0.082 6.837 1.00 0.00 H new ATOM 0 HA THR A 30 -3.991 0.628 6.755 1.00 0.00 H new ATOM 0 HB THR A 30 -5.451 -1.283 8.654 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.235 0.262 10.094 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.200 -1.704 9.607 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.273 -2.195 7.898 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.476 -0.671 8.353 1.00 0.00 H new ATOM 440 N TYR A 31 -3.498 -1.441 5.411 1.00 0.00 N ATOM 441 CA TYR A 31 -3.275 -2.616 4.523 1.00 0.00 C ATOM 442 C TYR A 31 -2.123 -3.428 5.105 1.00 0.00 C ATOM 443 O TYR A 31 -1.129 -2.878 5.533 1.00 0.00 O ATOM 444 CB TYR A 31 -2.937 -2.140 3.114 1.00 0.00 C ATOM 445 CG TYR A 31 -4.220 -1.776 2.404 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.866 -0.569 2.694 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.768 -2.650 1.459 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.057 -0.237 2.038 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.959 -2.319 0.803 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.603 -1.112 1.092 1.00 0.00 C ATOM 451 OH TYR A 31 -7.778 -0.787 0.445 1.00 0.00 O ATOM 0 H TYR A 31 -2.719 -0.784 5.463 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.172 -3.232 4.464 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.271 -1.278 3.156 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.411 -2.923 2.567 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.445 0.107 3.424 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.271 -3.582 1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.555 0.695 2.262 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.380 -2.995 0.074 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.016 -1.503 -0.180 1.00 0.00 H new ATOM 461 N GLY A 32 -2.257 -4.726 5.158 1.00 0.00 N ATOM 462 CA GLY A 32 -1.182 -5.560 5.758 1.00 0.00 C ATOM 463 C GLY A 32 0.191 -5.090 5.286 1.00 0.00 C ATOM 464 O GLY A 32 1.051 -4.777 6.086 1.00 0.00 O ATOM 0 H GLY A 32 -3.065 -5.243 4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.237 -5.506 6.845 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.329 -6.605 5.483 1.00 0.00 H new ATOM 468 N ASN A 33 0.421 -5.034 4.004 1.00 0.00 N ATOM 469 CA ASN A 33 1.758 -4.580 3.535 1.00 0.00 C ATOM 470 C ASN A 33 1.653 -3.868 2.192 1.00 0.00 C ATOM 471 O ASN A 33 0.594 -3.468 1.765 1.00 0.00 O ATOM 472 CB ASN A 33 2.712 -5.772 3.417 1.00 0.00 C ATOM 473 CG ASN A 33 2.114 -6.841 2.505 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.016 -6.693 2.008 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.804 -7.922 2.263 1.00 0.00 N ATOM 0 H ASN A 33 -0.246 -5.278 3.272 1.00 0.00 H new ATOM 0 HA ASN A 33 2.151 -3.877 4.269 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.671 -5.441 3.020 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.904 -6.192 4.404 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.421 -8.646 1.655 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.726 -8.043 2.682 1.00 0.00 H new ATOM 482 N LYS A 34 2.767 -3.686 1.552 1.00 0.00 N ATOM 483 CA LYS A 34 2.815 -2.981 0.254 1.00 0.00 C ATOM 484 C LYS A 34 1.983 -3.689 -0.820 1.00 0.00 C ATOM 485 O LYS A 34 1.400 -3.052 -1.670 1.00 0.00 O ATOM 486 CB LYS A 34 4.273 -2.959 -0.176 1.00 0.00 C ATOM 487 CG LYS A 34 4.691 -4.365 -0.617 1.00 0.00 C ATOM 488 CD LYS A 34 6.201 -4.394 -0.860 1.00 0.00 C ATOM 489 CE LYS A 34 6.486 -4.020 -2.316 1.00 0.00 C ATOM 490 NZ LYS A 34 7.903 -3.574 -2.446 1.00 0.00 N ATOM 0 H LYS A 34 3.674 -4.008 1.888 1.00 0.00 H new ATOM 0 HA LYS A 34 2.400 -1.980 0.368 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.412 -2.252 -0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.902 -2.621 0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.421 -5.093 0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.160 -4.646 -1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.702 -3.697 -0.189 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.597 -5.386 -0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.302 -4.876 -2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.812 -3.225 -2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.097 -3.320 -3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.064 -2.746 -1.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.538 -4.345 -2.156 1.00 0.00 H new ATOM 504 N CYS A 35 1.945 -4.991 -0.826 1.00 0.00 N ATOM 505 CA CYS A 35 1.165 -5.694 -1.884 1.00 0.00 C ATOM 506 C CYS A 35 -0.332 -5.441 -1.702 1.00 0.00 C ATOM 507 O CYS A 35 -1.056 -5.253 -2.659 1.00 0.00 O ATOM 508 CB CYS A 35 1.434 -7.195 -1.817 1.00 0.00 C ATOM 509 SG CYS A 35 0.450 -8.030 -3.087 1.00 0.00 S ATOM 0 H CYS A 35 2.415 -5.595 -0.152 1.00 0.00 H new ATOM 0 HA CYS A 35 1.476 -5.309 -2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.494 -7.394 -1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.178 -7.579 -0.830 1.00 0.00 H new ATOM 514 N ASN A 36 -0.809 -5.446 -0.489 1.00 0.00 N ATOM 515 CA ASN A 36 -2.265 -5.216 -0.273 1.00 0.00 C ATOM 516 C ASN A 36 -2.576 -3.718 -0.358 1.00 0.00 C ATOM 517 O ASN A 36 -3.657 -3.321 -0.743 1.00 0.00 O ATOM 518 CB ASN A 36 -2.668 -5.739 1.107 1.00 0.00 C ATOM 519 CG ASN A 36 -2.801 -7.259 1.050 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.866 -7.781 0.789 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.753 -7.995 1.283 1.00 0.00 N ATOM 0 H ASN A 36 -0.259 -5.598 0.356 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.826 -5.745 -1.044 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.921 -5.455 1.849 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.612 -5.291 1.417 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.826 -9.012 1.246 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.859 -7.555 1.502 1.00 0.00 H new ATOM 528 N PHE A 37 -1.639 -2.887 0.007 1.00 0.00 N ATOM 529 CA PHE A 37 -1.883 -1.417 -0.035 1.00 0.00 C ATOM 530 C PHE A 37 -1.878 -0.922 -1.456 1.00 0.00 C ATOM 531 O PHE A 37 -2.653 -0.070 -1.846 1.00 0.00 O ATOM 532 CB PHE A 37 -0.783 -0.679 0.721 1.00 0.00 C ATOM 533 CG PHE A 37 -1.228 0.732 0.907 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.284 1.058 1.750 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.593 1.708 0.157 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.714 2.386 1.844 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.999 3.034 0.243 1.00 0.00 C ATOM 538 CZ PHE A 37 -2.065 3.382 1.082 1.00 0.00 C ATOM 0 H PHE A 37 -0.713 -3.163 0.333 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.853 -1.228 0.424 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.598 -1.152 1.686 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.153 -0.714 0.164 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.771 0.289 2.331 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.222 1.437 -0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.536 2.647 2.494 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.494 3.794 -0.335 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.390 4.410 1.146 1.00 0.00 H new ATOM 548 N CYS A 38 -0.997 -1.438 -2.225 1.00 0.00 N ATOM 549 CA CYS A 38 -0.922 -0.976 -3.633 1.00 0.00 C ATOM 550 C CYS A 38 -1.986 -1.689 -4.453 1.00 0.00 C ATOM 551 O CYS A 38 -2.640 -1.087 -5.271 1.00 0.00 O ATOM 552 CB CYS A 38 0.456 -1.227 -4.240 1.00 0.00 C ATOM 553 SG CYS A 38 0.444 -0.586 -5.922 1.00 0.00 S ATOM 0 H CYS A 38 -0.323 -2.155 -1.956 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.096 0.100 -3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.229 -0.735 -3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.685 -2.293 -4.239 1.00 0.00 H new ATOM 558 N ASN A 39 -2.194 -2.959 -4.232 1.00 0.00 N ATOM 559 CA ASN A 39 -3.255 -3.659 -5.003 1.00 0.00 C ATOM 560 C ASN A 39 -4.532 -2.829 -4.890 1.00 0.00 C ATOM 561 O ASN A 39 -5.409 -2.888 -5.728 1.00 0.00 O ATOM 562 CB ASN A 39 -3.487 -5.053 -4.420 1.00 0.00 C ATOM 563 CG ASN A 39 -2.330 -5.968 -4.819 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.366 -5.526 -5.413 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.382 -7.235 -4.516 1.00 0.00 N ATOM 0 H ASN A 39 -1.683 -3.533 -3.561 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.961 -3.769 -6.047 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.563 -4.997 -3.334 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.430 -5.460 -4.785 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.614 -7.854 -4.777 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.190 -7.607 -4.018 1.00 0.00 H new ATOM 572 N ALA A 40 -4.629 -2.037 -3.857 1.00 0.00 N ATOM 573 CA ALA A 40 -5.827 -1.177 -3.683 1.00 0.00 C ATOM 574 C ALA A 40 -5.618 0.107 -4.489 1.00 0.00 C ATOM 575 O ALA A 40 -6.514 0.595 -5.147 1.00 0.00 O ATOM 576 CB ALA A 40 -5.996 -0.832 -2.201 1.00 0.00 C ATOM 0 H ALA A 40 -3.925 -1.950 -3.124 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.720 -1.697 -4.030 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.875 -0.201 -2.072 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.121 -1.749 -1.626 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.113 -0.300 -1.848 1.00 0.00 H new ATOM 582 N VAL A 41 -4.428 0.645 -4.447 1.00 0.00 N ATOM 583 CA VAL A 41 -4.136 1.889 -5.216 1.00 0.00 C ATOM 584 C VAL A 41 -4.313 1.607 -6.710 1.00 0.00 C ATOM 585 O VAL A 41 -4.515 2.502 -7.507 1.00 0.00 O ATOM 586 CB VAL A 41 -2.688 2.309 -4.955 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.370 3.580 -5.744 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.490 2.569 -3.458 1.00 0.00 C ATOM 0 H VAL A 41 -3.643 0.275 -3.911 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.814 2.684 -4.906 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.018 1.511 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.338 3.876 -5.556 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.505 3.390 -6.809 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.040 4.380 -5.430 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.458 2.868 -3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.161 3.365 -3.135 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.709 1.660 -2.899 1.00 0.00 H new ATOM 598 N VAL A 42 -4.235 0.362 -7.088 1.00 0.00 N ATOM 599 CA VAL A 42 -4.390 -0.010 -8.519 1.00 0.00 C ATOM 600 C VAL A 42 -5.864 -0.302 -8.800 1.00 0.00 C ATOM 601 O VAL A 42 -6.370 -0.036 -9.872 1.00 0.00 O ATOM 602 CB VAL A 42 -3.560 -1.267 -8.803 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.073 -0.964 -8.642 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.935 -2.361 -7.816 1.00 0.00 C ATOM 0 H VAL A 42 -4.068 -0.422 -6.457 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.048 0.806 -9.156 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.762 -1.592 -9.824 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.494 -1.865 -8.846 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.784 -0.180 -9.342 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.878 -0.631 -7.623 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.344 -3.254 -8.020 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.736 -2.018 -6.800 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.994 -2.596 -7.919 1.00 0.00 H new ATOM 614 N GLU A 43 -6.552 -0.851 -7.838 1.00 0.00 N ATOM 615 CA GLU A 43 -7.994 -1.166 -8.035 1.00 0.00 C ATOM 616 C GLU A 43 -8.837 0.025 -7.579 1.00 0.00 C ATOM 617 O GLU A 43 -10.033 -0.081 -7.393 1.00 0.00 O ATOM 618 CB GLU A 43 -8.365 -2.405 -7.212 1.00 0.00 C ATOM 619 CG GLU A 43 -9.383 -3.249 -7.982 1.00 0.00 C ATOM 620 CD GLU A 43 -10.575 -3.559 -7.074 1.00 0.00 C ATOM 621 OE1 GLU A 43 -11.426 -2.697 -6.931 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.616 -4.654 -6.537 1.00 0.00 O ATOM 0 H GLU A 43 -6.177 -1.096 -6.922 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.185 -1.365 -9.090 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.473 -2.995 -7.003 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.781 -2.104 -6.250 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.718 -2.714 -8.871 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.921 -4.175 -8.323 1.00 0.00 H new ATOM 629 N SER A 44 -8.219 1.158 -7.388 1.00 0.00 N ATOM 630 CA SER A 44 -8.987 2.353 -6.933 1.00 0.00 C ATOM 631 C SER A 44 -8.610 3.568 -7.782 1.00 0.00 C ATOM 632 O SER A 44 -8.884 4.693 -7.420 1.00 0.00 O ATOM 633 CB SER A 44 -8.653 2.638 -5.469 1.00 0.00 C ATOM 634 OG SER A 44 -9.274 3.855 -5.074 1.00 0.00 O ATOM 0 H SER A 44 -7.220 1.309 -7.526 1.00 0.00 H new ATOM 0 HA SER A 44 -10.054 2.157 -7.039 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.999 1.819 -4.839 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.573 2.708 -5.337 1.00 0.00 H new ATOM 0 HG SER A 44 -9.063 4.040 -4.135 1.00 0.00 H new ATOM 640 N ASN A 45 -7.979 3.355 -8.903 1.00 0.00 N ATOM 641 CA ASN A 45 -7.583 4.507 -9.761 1.00 0.00 C ATOM 642 C ASN A 45 -6.531 5.342 -9.028 1.00 0.00 C ATOM 643 O ASN A 45 -6.210 6.444 -9.427 1.00 0.00 O ATOM 644 CB ASN A 45 -8.807 5.379 -10.064 1.00 0.00 C ATOM 645 CG ASN A 45 -9.357 5.030 -11.448 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.618 3.880 -11.739 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.544 5.984 -12.320 1.00 0.00 N ATOM 0 H ASN A 45 -7.721 2.436 -9.262 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.171 4.134 -10.699 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.575 5.221 -9.306 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.533 6.433 -10.026 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.910 5.764 -13.246 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.325 6.949 -12.075 1.00 0.00 H new ATOM 654 N GLY A 46 -5.992 4.823 -7.960 1.00 0.00 N ATOM 655 CA GLY A 46 -4.956 5.577 -7.197 1.00 0.00 C ATOM 656 C GLY A 46 -5.624 6.644 -6.326 1.00 0.00 C ATOM 657 O GLY A 46 -4.997 7.593 -5.904 1.00 0.00 O ATOM 0 H GLY A 46 -6.225 3.905 -7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.382 4.893 -6.573 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.253 6.045 -7.886 1.00 0.00 H new ATOM 661 N THR A 47 -6.888 6.488 -6.045 1.00 0.00 N ATOM 662 CA THR A 47 -7.589 7.488 -5.189 1.00 0.00 C ATOM 663 C THR A 47 -7.434 7.084 -3.718 1.00 0.00 C ATOM 664 O THR A 47 -7.907 7.757 -2.824 1.00 0.00 O ATOM 665 CB THR A 47 -9.075 7.523 -5.555 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.722 6.383 -5.008 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.233 7.518 -7.076 1.00 0.00 C ATOM 0 H THR A 47 -7.466 5.713 -6.370 1.00 0.00 H new ATOM 0 HA THR A 47 -7.156 8.476 -5.348 1.00 0.00 H new ATOM 0 HB THR A 47 -9.525 8.429 -5.150 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.311 5.569 -5.368 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.292 7.543 -7.332 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.737 8.393 -7.496 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.782 6.614 -7.486 1.00 0.00 H new ATOM 675 N LEU A 48 -6.779 5.984 -3.468 1.00 0.00 N ATOM 676 CA LEU A 48 -6.587 5.516 -2.070 1.00 0.00 C ATOM 677 C LEU A 48 -5.435 6.291 -1.422 1.00 0.00 C ATOM 678 O LEU A 48 -5.614 7.010 -0.464 1.00 0.00 O ATOM 679 CB LEU A 48 -6.268 4.012 -2.110 1.00 0.00 C ATOM 680 CG LEU A 48 -5.461 3.598 -0.879 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.221 4.003 0.380 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.259 2.082 -0.890 1.00 0.00 C ATOM 0 H LEU A 48 -6.365 5.384 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.488 5.687 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.195 3.440 -2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.707 3.778 -3.015 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.490 4.092 -0.893 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.649 3.710 1.260 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.367 5.083 0.385 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.191 3.506 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.684 1.785 -0.013 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.229 1.586 -0.873 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.720 1.793 -1.792 1.00 0.00 H new ATOM 694 N THR A 49 -4.261 6.118 -1.945 1.00 0.00 N ATOM 695 CA THR A 49 -3.056 6.792 -1.406 1.00 0.00 C ATOM 696 C THR A 49 -2.938 6.473 0.076 1.00 0.00 C ATOM 697 O THR A 49 -3.786 5.818 0.631 1.00 0.00 O ATOM 698 CB THR A 49 -3.148 8.300 -1.635 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.433 8.776 -1.262 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.899 8.613 -3.111 1.00 0.00 C ATOM 0 H THR A 49 -4.081 5.518 -2.750 1.00 0.00 H new ATOM 0 HA THR A 49 -2.166 6.431 -1.922 1.00 0.00 H new ATOM 0 HB THR A 49 -2.394 8.795 -1.023 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.834 8.161 -0.614 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.965 9.689 -3.271 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.906 8.265 -3.394 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.648 8.109 -3.721 1.00 0.00 H new ATOM 708 N LEU A 50 -1.876 6.877 0.712 1.00 0.00 N ATOM 709 CA LEU A 50 -1.705 6.546 2.138 1.00 0.00 C ATOM 710 C LEU A 50 -1.592 7.825 2.966 1.00 0.00 C ATOM 711 O LEU A 50 -1.271 8.885 2.465 1.00 0.00 O ATOM 712 CB LEU A 50 -0.454 5.656 2.234 1.00 0.00 C ATOM 713 CG LEU A 50 0.540 6.121 3.294 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.971 4.899 4.073 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.758 6.750 2.609 1.00 0.00 C ATOM 0 H LEU A 50 -1.121 7.424 0.298 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.563 6.009 2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.760 4.634 2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.043 5.635 1.264 1.00 0.00 H new ATOM 0 HG LEU A 50 0.089 6.861 3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.685 5.192 4.843 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.100 4.440 4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.439 4.183 3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.469 7.083 3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.234 6.012 1.963 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.439 7.603 2.011 1.00 0.00 H new ATOM 727 N SER A 51 -1.856 7.719 4.239 1.00 0.00 N ATOM 728 CA SER A 51 -1.778 8.865 5.125 1.00 0.00 C ATOM 729 C SER A 51 -0.412 8.848 5.808 1.00 0.00 C ATOM 730 O SER A 51 0.347 9.796 5.759 1.00 0.00 O ATOM 731 CB SER A 51 -2.861 8.718 6.187 1.00 0.00 C ATOM 732 OG SER A 51 -2.421 7.882 7.216 1.00 0.00 O ATOM 0 H SER A 51 -2.129 6.849 4.695 1.00 0.00 H new ATOM 0 HA SER A 51 -1.913 9.795 4.572 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.120 9.697 6.590 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.766 8.309 5.739 1.00 0.00 H new ATOM 0 HG SER A 51 -3.119 7.228 7.427 1.00 0.00 H new ATOM 738 N HIS A 52 -0.112 7.756 6.450 1.00 0.00 N ATOM 739 CA HIS A 52 1.185 7.608 7.160 1.00 0.00 C ATOM 740 C HIS A 52 1.695 6.175 6.961 1.00 0.00 C ATOM 741 O HIS A 52 0.917 5.254 6.796 1.00 0.00 O ATOM 742 CB HIS A 52 0.958 7.853 8.655 1.00 0.00 C ATOM 743 CG HIS A 52 0.186 6.691 9.224 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.752 5.790 10.111 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.091 6.241 9.002 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.176 4.853 10.378 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.315 5.084 9.730 1.00 0.00 N ATOM 0 H HIS A 52 -0.725 6.943 6.513 1.00 0.00 H new ATOM 0 HA HIS A 52 1.912 8.321 6.771 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.913 7.960 9.169 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.408 8.782 8.806 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.698 5.830 10.491 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.814 6.718 8.356 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.016 4.014 11.039 1.00 0.00 H new ATOM 755 N PHE A 53 2.981 5.968 6.989 1.00 0.00 N ATOM 756 CA PHE A 53 3.498 4.583 6.819 1.00 0.00 C ATOM 757 C PHE A 53 3.243 3.795 8.104 1.00 0.00 C ATOM 758 O PHE A 53 3.788 4.096 9.148 1.00 0.00 O ATOM 759 CB PHE A 53 4.993 4.615 6.532 1.00 0.00 C ATOM 760 CG PHE A 53 5.225 5.168 5.147 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.246 6.551 4.946 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.417 4.298 4.066 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.459 7.069 3.665 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.632 4.816 2.783 1.00 0.00 C ATOM 765 CZ PHE A 53 5.651 6.202 2.583 1.00 0.00 C ATOM 0 H PHE A 53 3.690 6.689 7.121 1.00 0.00 H new ATOM 0 HA PHE A 53 2.987 4.107 5.982 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.504 5.231 7.272 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.411 3.611 6.610 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.098 7.220 5.781 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.399 3.229 4.222 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.475 8.138 3.510 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.783 4.147 1.948 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.814 6.602 1.593 1.00 0.00 H new ATOM 775 N GLY A 54 2.408 2.799 8.038 1.00 0.00 N ATOM 776 CA GLY A 54 2.094 1.997 9.238 1.00 0.00 C ATOM 777 C GLY A 54 0.600 1.702 9.227 1.00 0.00 C ATOM 778 O GLY A 54 -0.113 2.076 8.317 1.00 0.00 O ATOM 0 H GLY A 54 1.925 2.506 7.188 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.666 1.069 9.237 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.369 2.540 10.142 1.00 0.00 H new ATOM 782 N LYS A 55 0.121 1.045 10.230 1.00 0.00 N ATOM 783 CA LYS A 55 -1.292 0.724 10.317 1.00 0.00 C ATOM 784 C LYS A 55 -2.049 1.960 10.811 1.00 0.00 C ATOM 785 O LYS A 55 -1.759 2.510 11.855 1.00 0.00 O ATOM 786 CB LYS A 55 -1.415 -0.400 11.322 1.00 0.00 C ATOM 787 CG LYS A 55 -2.836 -0.479 11.785 1.00 0.00 C ATOM 788 CD LYS A 55 -3.264 -1.939 11.958 1.00 0.00 C ATOM 789 CE LYS A 55 -4.280 -2.040 13.098 1.00 0.00 C ATOM 790 NZ LYS A 55 -3.614 -1.709 14.389 1.00 0.00 N ATOM 0 H LYS A 55 0.681 0.711 11.015 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.706 0.427 9.353 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.112 -1.345 10.871 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.751 -0.224 12.169 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.947 0.053 12.730 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.488 0.014 11.064 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.701 -2.313 11.032 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.395 -2.561 12.174 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.111 -1.358 12.920 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.697 -3.046 13.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.053 -2.256 15.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.603 -1.946 14.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.720 -0.693 14.584 1.00 0.00 H new ATOM 804 N CYS A 56 -3.014 2.385 10.067 1.00 0.00 N ATOM 805 CA CYS A 56 -3.813 3.578 10.468 1.00 0.00 C ATOM 806 C CYS A 56 -4.577 3.267 11.756 1.00 0.00 C ATOM 807 O CYS A 56 -4.892 2.107 11.970 1.00 0.00 O ATOM 808 CB CYS A 56 -4.804 3.926 9.353 1.00 0.00 C ATOM 809 SG CYS A 56 -4.594 5.660 8.872 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.836 4.193 12.507 1.00 0.00 O ATOM 0 H CYS A 56 -3.294 1.957 9.184 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.147 4.425 10.637 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.641 3.277 8.492 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.825 3.754 9.693 1.00 0.00 H new