USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 373 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 40 CYS SG : rot 168:sc= -1.41 USER MOD Set 1.2: A 43 CYS SG : rot -40:sc= -0.982 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -2.5! C(o=-5.8!,f=-7.3!) USER MOD Set 1.4: A 58 CYS SG : rot -52:sc= -0.947 USER MOD Set 2.1: A 13 CYS SG : rot 82:sc= -0.124 USER MOD Set 2.2: A 16 CYS SG : rot -48:sc= -0.115 USER MOD Set 2.3: A 28 HIS : no HD1:sc= -1.7 K(o=-2.8,f=-5.5!) USER MOD Set 2.4: A 32 CYS SG : rot 134:sc= -1.08 USER MOD Set 2.5: A 35 CYS SG : rot -169:sc= 0.192 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -1.47 USER MOD Single : A 14 ASN : amide:sc=-0.00245 X(o=-0.0025,f=-0.0025) USER MOD Single : A 19 SER OG : rot 25:sc= 0.151 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.825) USER MOD Single : A 24 GLN : amide:sc= -0.182 K(o=-0.18,f=-1.4!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0262 K(o=-0.026,f=-1.5!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot 26:sc= 0.0702 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0261) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N MET A 8 6.110 15.320 2.710 1.00 0.00 N ATOM 67 CA MET A 8 6.504 13.942 2.443 1.00 0.00 C ATOM 68 C MET A 8 5.278 13.051 2.265 1.00 0.00 C ATOM 69 O MET A 8 4.561 12.767 3.224 1.00 0.00 O ATOM 70 CB MET A 8 7.376 13.408 3.580 1.00 0.00 C ATOM 71 CG MET A 8 8.213 12.200 3.189 1.00 0.00 C ATOM 72 SD MET A 8 9.709 12.041 4.183 1.00 0.00 S ATOM 73 CE MET A 8 10.965 12.434 2.968 1.00 0.00 C ATOM 0 HA MET A 8 7.079 13.928 1.517 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.038 14.203 3.923 1.00 0.00 H new ATOM 0 HB3 MET A 8 6.737 13.140 4.422 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.612 11.297 3.296 1.00 0.00 H new ATOM 0 HG3 MET A 8 8.487 12.278 2.137 1.00 0.00 H new ATOM 0 HE1 MET A 8 11.950 12.378 3.432 1.00 0.00 H new ATOM 0 HE2 MET A 8 10.911 11.721 2.145 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.800 13.442 2.587 1.00 0.00 H new ATOM 83 N VAL A 9 5.044 12.613 1.032 1.00 0.00 N ATOM 84 CA VAL A 9 3.906 11.754 0.729 1.00 0.00 C ATOM 85 C VAL A 9 4.163 10.321 1.181 1.00 0.00 C ATOM 86 O VAL A 9 5.238 9.768 0.946 1.00 0.00 O ATOM 87 CB VAL A 9 3.586 11.756 -0.778 1.00 0.00 C ATOM 88 CG1 VAL A 9 2.420 10.826 -1.078 1.00 0.00 C ATOM 89 CG2 VAL A 9 3.288 13.169 -1.256 1.00 0.00 C ATOM 0 H VAL A 9 5.628 12.839 0.227 1.00 0.00 H new ATOM 0 HA VAL A 9 3.052 12.156 1.274 1.00 0.00 H new ATOM 0 HB VAL A 9 4.459 11.390 -1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.209 10.841 -2.147 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.676 9.811 -0.773 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.539 11.159 -0.529 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.064 13.153 -2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.431 13.564 -0.711 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.156 13.804 -1.077 1.00 0.00 H new ATOM 99 N PHE A 10 3.170 9.723 1.829 1.00 0.00 N ATOM 100 CA PHE A 10 3.289 8.353 2.315 1.00 0.00 C ATOM 101 C PHE A 10 2.215 7.462 1.697 1.00 0.00 C ATOM 102 O PHE A 10 1.210 7.949 1.180 1.00 0.00 O ATOM 103 CB PHE A 10 3.180 8.318 3.841 1.00 0.00 C ATOM 104 CG PHE A 10 4.346 8.956 4.539 1.00 0.00 C ATOM 105 CD1 PHE A 10 4.367 10.321 4.776 1.00 0.00 C ATOM 106 CD2 PHE A 10 5.422 8.191 4.959 1.00 0.00 C ATOM 107 CE1 PHE A 10 5.439 10.912 5.419 1.00 0.00 C ATOM 108 CE2 PHE A 10 6.496 8.775 5.603 1.00 0.00 C ATOM 109 CZ PHE A 10 6.505 10.138 5.832 1.00 0.00 C ATOM 0 H PHE A 10 2.273 10.165 2.030 1.00 0.00 H new ATOM 0 HA PHE A 10 4.267 7.973 2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.264 8.825 4.144 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.094 7.282 4.168 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.536 10.931 4.455 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.421 7.126 4.781 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.442 11.977 5.598 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.328 8.167 5.927 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.345 10.597 6.333 1.00 0.00 H new ATOM 119 N PHE A 11 2.436 6.153 1.754 1.00 0.00 N ATOM 120 CA PHE A 11 1.489 5.192 1.200 1.00 0.00 C ATOM 121 C PHE A 11 1.285 4.017 2.151 1.00 0.00 C ATOM 122 O PHE A 11 2.198 3.629 2.882 1.00 0.00 O ATOM 123 CB PHE A 11 1.981 4.685 -0.157 1.00 0.00 C ATOM 124 CG PHE A 11 2.223 5.781 -1.155 1.00 0.00 C ATOM 125 CD1 PHE A 11 1.207 6.210 -1.994 1.00 0.00 C ATOM 126 CD2 PHE A 11 3.467 6.383 -1.255 1.00 0.00 C ATOM 127 CE1 PHE A 11 1.427 7.218 -2.913 1.00 0.00 C ATOM 128 CE2 PHE A 11 3.694 7.392 -2.172 1.00 0.00 C ATOM 129 CZ PHE A 11 2.672 7.810 -3.002 1.00 0.00 C ATOM 0 H PHE A 11 3.263 5.733 2.178 1.00 0.00 H new ATOM 0 HA PHE A 11 0.533 5.698 1.067 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.905 4.125 -0.013 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.247 3.990 -0.564 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.232 5.751 -1.929 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.269 6.060 -0.608 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.626 7.543 -3.561 1.00 0.00 H new ATOM 0 HE2 PHE A 11 4.668 7.853 -2.239 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.846 8.598 -3.719 1.00 0.00 H new ATOM 139 N THR A 12 0.081 3.454 2.138 1.00 0.00 N ATOM 140 CA THR A 12 -0.245 2.325 3.000 1.00 0.00 C ATOM 141 C THR A 12 -0.442 1.051 2.187 1.00 0.00 C ATOM 142 O THR A 12 -1.524 0.804 1.653 1.00 0.00 O ATOM 143 CB THR A 12 -1.517 2.596 3.825 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.336 3.763 4.635 1.00 0.00 O ATOM 145 CG2 THR A 12 -1.852 1.405 4.710 1.00 0.00 C ATOM 0 H THR A 12 -0.685 3.762 1.539 1.00 0.00 H new ATOM 0 HA THR A 12 0.598 2.193 3.679 1.00 0.00 H new ATOM 0 HB THR A 12 -2.344 2.759 3.134 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.150 3.930 5.155 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.754 1.620 5.283 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.018 0.525 4.088 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.024 1.215 5.394 1.00 0.00 H new ATOM 153 N CYS A 13 0.610 0.244 2.096 1.00 0.00 N ATOM 154 CA CYS A 13 0.553 -1.006 1.348 1.00 0.00 C ATOM 155 C CYS A 13 -0.668 -1.827 1.752 1.00 0.00 C ATOM 156 O CYS A 13 -1.014 -1.905 2.930 1.00 0.00 O ATOM 157 CB CYS A 13 1.827 -1.821 1.577 1.00 0.00 C ATOM 158 SG CYS A 13 2.034 -3.217 0.425 1.00 0.00 S ATOM 0 H CYS A 13 1.513 0.434 2.531 1.00 0.00 H new ATOM 0 HA CYS A 13 0.471 -0.762 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.689 -1.160 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.822 -2.204 2.598 1.00 0.00 H new ATOM 0 HG CYS A 13 2.544 -2.787 -0.691 1.00 0.00 H new ATOM 163 N ASN A 14 -1.317 -2.437 0.766 1.00 0.00 N ATOM 164 CA ASN A 14 -2.500 -3.252 1.018 1.00 0.00 C ATOM 165 C ASN A 14 -2.142 -4.735 1.051 1.00 0.00 C ATOM 166 O ASN A 14 -2.971 -5.577 1.395 1.00 0.00 O ATOM 167 CB ASN A 14 -3.560 -2.996 -0.055 1.00 0.00 C ATOM 168 CG ASN A 14 -4.935 -3.479 0.364 1.00 0.00 C ATOM 169 OD1 ASN A 14 -5.360 -4.573 -0.007 1.00 0.00 O ATOM 170 ND2 ASN A 14 -5.638 -2.663 1.141 1.00 0.00 N ATOM 0 H ASN A 14 -1.044 -2.383 -0.215 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.903 -2.971 1.991 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.603 -1.929 -0.272 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.267 -3.497 -0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.570 -2.934 1.454 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.246 -1.765 1.424 1.00 0.00 H new ATOM 177 N ALA A 15 -0.901 -5.046 0.692 1.00 0.00 N ATOM 178 CA ALA A 15 -0.432 -6.427 0.683 1.00 0.00 C ATOM 179 C ALA A 15 -0.017 -6.874 2.081 1.00 0.00 C ATOM 180 O ALA A 15 -0.510 -7.879 2.594 1.00 0.00 O ATOM 181 CB ALA A 15 0.727 -6.584 -0.290 1.00 0.00 C ATOM 0 H ALA A 15 -0.202 -4.361 0.404 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.255 -7.063 0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.067 -7.620 -0.287 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.399 -6.313 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.547 -5.932 0.012 1.00 0.00 H new ATOM 187 N CYS A 16 0.894 -6.123 2.691 1.00 0.00 N ATOM 188 CA CYS A 16 1.377 -6.443 4.029 1.00 0.00 C ATOM 189 C CYS A 16 0.757 -5.514 5.068 1.00 0.00 C ATOM 190 O CYS A 16 0.496 -5.917 6.200 1.00 0.00 O ATOM 191 CB CYS A 16 2.903 -6.338 4.081 1.00 0.00 C ATOM 192 SG CYS A 16 3.548 -4.682 3.686 1.00 0.00 S ATOM 0 H CYS A 16 1.313 -5.289 2.280 1.00 0.00 H new ATOM 0 HA CYS A 16 1.081 -7.466 4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.242 -6.620 5.078 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.330 -7.058 3.383 1.00 0.00 H new ATOM 0 HG CYS A 16 2.986 -4.246 2.598 1.00 0.00 H new ATOM 197 N GLY A 17 0.522 -4.266 4.673 1.00 0.00 N ATOM 198 CA GLY A 17 -0.066 -3.298 5.581 1.00 0.00 C ATOM 199 C GLY A 17 0.978 -2.551 6.387 1.00 0.00 C ATOM 200 O GLY A 17 0.895 -2.489 7.613 1.00 0.00 O ATOM 0 H GLY A 17 0.728 -3.908 3.740 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.660 -2.584 5.011 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.748 -3.809 6.260 1.00 0.00 H new ATOM 204 N GLU A 18 1.963 -1.984 5.697 1.00 0.00 N ATOM 205 CA GLU A 18 3.028 -1.240 6.359 1.00 0.00 C ATOM 206 C GLU A 18 3.201 0.138 5.728 1.00 0.00 C ATOM 207 O GLU A 18 2.778 0.372 4.596 1.00 0.00 O ATOM 208 CB GLU A 18 4.345 -2.016 6.284 1.00 0.00 C ATOM 209 CG GLU A 18 4.351 -3.285 7.121 1.00 0.00 C ATOM 210 CD GLU A 18 4.632 -3.016 8.587 1.00 0.00 C ATOM 211 OE1 GLU A 18 3.681 -2.665 9.317 1.00 0.00 O ATOM 212 OE2 GLU A 18 5.800 -3.155 9.003 1.00 0.00 O ATOM 0 H GLU A 18 2.045 -2.026 4.681 1.00 0.00 H new ATOM 0 HA GLU A 18 2.750 -1.110 7.405 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.546 -2.275 5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.158 -1.369 6.614 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.386 -3.783 7.025 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.104 -3.970 6.730 1.00 0.00 H new ATOM 219 N SER A 19 3.827 1.047 6.469 1.00 0.00 N ATOM 220 CA SER A 19 4.053 2.404 5.985 1.00 0.00 C ATOM 221 C SER A 19 5.385 2.503 5.247 1.00 0.00 C ATOM 222 O SER A 19 6.419 2.064 5.749 1.00 0.00 O ATOM 223 CB SER A 19 4.027 3.395 7.150 1.00 0.00 C ATOM 224 OG SER A 19 5.129 3.190 8.018 1.00 0.00 O ATOM 0 H SER A 19 4.187 0.868 7.407 1.00 0.00 H new ATOM 0 HA SER A 19 3.252 2.653 5.288 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.048 4.415 6.765 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.096 3.283 7.706 1.00 0.00 H new ATOM 0 HG SER A 19 5.860 2.764 7.524 1.00 0.00 H new ATOM 230 N VAL A 20 5.351 3.084 4.052 1.00 0.00 N ATOM 231 CA VAL A 20 6.554 3.243 3.245 1.00 0.00 C ATOM 232 C VAL A 20 6.668 4.662 2.701 1.00 0.00 C ATOM 233 O VAL A 20 5.662 5.323 2.441 1.00 0.00 O ATOM 234 CB VAL A 20 6.574 2.250 2.067 1.00 0.00 C ATOM 235 CG1 VAL A 20 7.849 2.413 1.253 1.00 0.00 C ATOM 236 CG2 VAL A 20 6.433 0.822 2.571 1.00 0.00 C ATOM 0 H VAL A 20 4.503 3.452 3.622 1.00 0.00 H new ATOM 0 HA VAL A 20 7.403 3.039 3.898 1.00 0.00 H new ATOM 0 HB VAL A 20 5.726 2.467 1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.846 1.704 0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.903 3.428 0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.714 2.224 1.889 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.449 0.134 1.725 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.259 0.590 3.243 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.489 0.717 3.106 1.00 0.00 H new ATOM 246 N LYS A 21 7.901 5.127 2.530 1.00 0.00 N ATOM 247 CA LYS A 21 8.149 6.469 2.015 1.00 0.00 C ATOM 248 C LYS A 21 8.237 6.459 0.492 1.00 0.00 C ATOM 249 O LYS A 21 8.738 5.506 -0.105 1.00 0.00 O ATOM 250 CB LYS A 21 9.441 7.034 2.608 1.00 0.00 C ATOM 251 CG LYS A 21 9.537 6.879 4.116 1.00 0.00 C ATOM 252 CD LYS A 21 10.681 7.699 4.690 1.00 0.00 C ATOM 253 CE LYS A 21 10.462 8.008 6.163 1.00 0.00 C ATOM 254 NZ LYS A 21 10.730 6.823 7.024 1.00 0.00 N ATOM 0 H LYS A 21 8.745 4.594 2.741 1.00 0.00 H new ATOM 0 HA LYS A 21 7.314 7.105 2.309 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.292 6.535 2.145 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.515 8.091 2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.599 7.191 4.575 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.680 5.828 4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.617 7.155 4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.778 8.631 4.132 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.113 8.829 6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.436 8.343 6.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.570 7.074 8.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.091 6.047 6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.716 6.519 6.898 1.00 0.00 H new ATOM 268 N LYS A 22 7.750 7.527 -0.131 1.00 0.00 N ATOM 269 CA LYS A 22 7.776 7.644 -1.584 1.00 0.00 C ATOM 270 C LYS A 22 9.189 7.437 -2.121 1.00 0.00 C ATOM 271 O LYS A 22 9.374 7.042 -3.272 1.00 0.00 O ATOM 272 CB LYS A 22 7.251 9.014 -2.016 1.00 0.00 C ATOM 273 CG LYS A 22 7.234 9.213 -3.521 1.00 0.00 C ATOM 274 CD LYS A 22 7.277 10.687 -3.890 1.00 0.00 C ATOM 275 CE LYS A 22 8.705 11.208 -3.936 1.00 0.00 C ATOM 276 NZ LYS A 22 8.842 12.371 -4.857 1.00 0.00 N ATOM 0 H LYS A 22 7.332 8.325 0.348 1.00 0.00 H new ATOM 0 HA LYS A 22 7.131 6.868 -1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.240 9.145 -1.629 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.868 9.790 -1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.087 8.701 -3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.336 8.759 -3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.803 10.834 -4.861 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.702 11.262 -3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.018 11.500 -2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.373 10.409 -4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.651 12.217 -5.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.974 12.472 -5.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.997 13.237 -4.302 1.00 0.00 H new ATOM 290 N ILE A 23 10.182 7.705 -1.279 1.00 0.00 N ATOM 291 CA ILE A 23 11.577 7.545 -1.669 1.00 0.00 C ATOM 292 C ILE A 23 12.059 6.121 -1.417 1.00 0.00 C ATOM 293 O ILE A 23 12.999 5.651 -2.058 1.00 0.00 O ATOM 294 CB ILE A 23 12.490 8.526 -0.910 1.00 0.00 C ATOM 295 CG1 ILE A 23 12.400 8.278 0.597 1.00 0.00 C ATOM 296 CG2 ILE A 23 12.113 9.963 -1.239 1.00 0.00 C ATOM 297 CD1 ILE A 23 13.543 8.886 1.379 1.00 0.00 C ATOM 0 H ILE A 23 10.046 8.034 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 23 11.633 7.761 -2.736 1.00 0.00 H new ATOM 0 HB ILE A 23 13.520 8.360 -1.226 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.459 8.685 0.968 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.377 7.204 0.779 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.767 10.644 -0.695 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.223 10.132 -2.310 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.078 10.143 -0.948 1.00 0.00 H new ATOM 0 HD11 ILE A 23 13.413 8.671 2.440 1.00 0.00 H new ATOM 0 HD12 ILE A 23 14.486 8.461 1.035 1.00 0.00 H new ATOM 0 HD13 ILE A 23 13.554 9.965 1.227 1.00 0.00 H new ATOM 309 N GLN A 24 11.408 5.439 -0.481 1.00 0.00 N ATOM 310 CA GLN A 24 11.770 4.067 -0.145 1.00 0.00 C ATOM 311 C GLN A 24 10.689 3.092 -0.599 1.00 0.00 C ATOM 312 O GLN A 24 10.310 2.181 0.138 1.00 0.00 O ATOM 313 CB GLN A 24 11.996 3.931 1.362 1.00 0.00 C ATOM 314 CG GLN A 24 13.049 4.881 1.907 1.00 0.00 C ATOM 315 CD GLN A 24 13.776 4.317 3.112 1.00 0.00 C ATOM 316 OE1 GLN A 24 13.960 3.106 3.229 1.00 0.00 O ATOM 317 NE2 GLN A 24 14.195 5.196 4.015 1.00 0.00 N ATOM 0 H GLN A 24 10.627 5.814 0.058 1.00 0.00 H new ATOM 0 HA GLN A 24 12.695 3.824 -0.667 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.054 4.110 1.880 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.293 2.906 1.586 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.772 5.104 1.123 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.575 5.824 2.181 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.020 6.191 3.877 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.691 4.876 4.846 1.00 0.00 H new ATOM 326 N VAL A 25 10.194 3.289 -1.817 1.00 0.00 N ATOM 327 CA VAL A 25 9.157 2.427 -2.370 1.00 0.00 C ATOM 328 C VAL A 25 9.763 1.210 -3.061 1.00 0.00 C ATOM 329 O VAL A 25 9.349 0.077 -2.820 1.00 0.00 O ATOM 330 CB VAL A 25 8.273 3.187 -3.377 1.00 0.00 C ATOM 331 CG1 VAL A 25 7.513 2.212 -4.263 1.00 0.00 C ATOM 332 CG2 VAL A 25 7.314 4.116 -2.647 1.00 0.00 C ATOM 0 H VAL A 25 10.495 4.039 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 25 8.541 2.097 -1.533 1.00 0.00 H new ATOM 0 HB VAL A 25 8.917 3.793 -4.014 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.894 2.767 -4.968 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.221 1.592 -4.812 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.878 1.577 -3.645 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.697 4.645 -3.373 1.00 0.00 H new ATOM 0 HG22 VAL A 25 6.675 3.532 -1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.882 4.837 -2.060 1.00 0.00 H new ATOM 342 N GLU A 26 10.748 1.455 -3.921 1.00 0.00 N ATOM 343 CA GLU A 26 11.411 0.378 -4.647 1.00 0.00 C ATOM 344 C GLU A 26 11.859 -0.726 -3.694 1.00 0.00 C ATOM 345 O GLU A 26 11.543 -1.899 -3.892 1.00 0.00 O ATOM 346 CB GLU A 26 12.616 0.921 -5.419 1.00 0.00 C ATOM 347 CG GLU A 26 12.247 1.584 -6.735 1.00 0.00 C ATOM 348 CD GLU A 26 13.248 2.643 -7.155 1.00 0.00 C ATOM 349 OE1 GLU A 26 13.682 3.428 -6.287 1.00 0.00 O ATOM 350 OE2 GLU A 26 13.598 2.685 -8.353 1.00 0.00 O ATOM 0 H GLU A 26 11.103 2.388 -4.131 1.00 0.00 H new ATOM 0 HA GLU A 26 10.696 -0.044 -5.353 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.143 1.642 -4.794 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.309 0.103 -5.616 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.179 0.824 -7.514 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.260 2.038 -6.645 1.00 0.00 H new ATOM 357 N LYS A 27 12.598 -0.342 -2.658 1.00 0.00 N ATOM 358 CA LYS A 27 13.090 -1.297 -1.673 1.00 0.00 C ATOM 359 C LYS A 27 11.955 -2.169 -1.146 1.00 0.00 C ATOM 360 O LYS A 27 12.086 -3.390 -1.061 1.00 0.00 O ATOM 361 CB LYS A 27 13.763 -0.561 -0.511 1.00 0.00 C ATOM 362 CG LYS A 27 15.250 -0.329 -0.718 1.00 0.00 C ATOM 363 CD LYS A 27 15.508 0.704 -1.801 1.00 0.00 C ATOM 364 CE LYS A 27 16.972 1.114 -1.844 1.00 0.00 C ATOM 365 NZ LYS A 27 17.179 2.350 -2.648 1.00 0.00 N ATOM 0 H LYS A 27 12.869 0.625 -2.479 1.00 0.00 H new ATOM 0 HA LYS A 27 13.822 -1.940 -2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.270 0.401 -0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.617 -1.134 0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.701 0.003 0.217 1.00 0.00 H new ATOM 0 HG3 LYS A 27 15.732 -1.269 -0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.214 0.299 -2.769 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.888 1.583 -1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.333 1.277 -0.829 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.564 0.302 -2.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.189 2.596 -2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.858 2.187 -3.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.634 3.131 -2.230 1.00 0.00 H new ATOM 379 N HIS A 28 10.841 -1.534 -0.796 1.00 0.00 N ATOM 380 CA HIS A 28 9.682 -2.254 -0.280 1.00 0.00 C ATOM 381 C HIS A 28 9.130 -3.218 -1.326 1.00 0.00 C ATOM 382 O HIS A 28 8.978 -4.411 -1.065 1.00 0.00 O ATOM 383 CB HIS A 28 8.592 -1.269 0.147 1.00 0.00 C ATOM 384 CG HIS A 28 7.369 -1.932 0.700 1.00 0.00 C ATOM 385 ND1 HIS A 28 7.194 -2.190 2.043 1.00 0.00 N ATOM 386 CD2 HIS A 28 6.254 -2.389 0.083 1.00 0.00 C ATOM 387 CE1 HIS A 28 6.026 -2.779 2.229 1.00 0.00 C ATOM 388 NE2 HIS A 28 5.436 -2.911 1.055 1.00 0.00 N ATOM 0 H HIS A 28 10.716 -0.524 -0.860 1.00 0.00 H new ATOM 0 HA HIS A 28 10.001 -2.831 0.588 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.999 -0.592 0.898 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.308 -0.659 -0.711 1.00 0.00 H new ATOM 0 HD2 HIS A 28 6.046 -2.350 -0.976 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.623 -3.098 3.179 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.521 -3.332 0.896 1.00 0.00 H new ATOM 396 N VAL A 29 8.833 -2.692 -2.510 1.00 0.00 N ATOM 397 CA VAL A 29 8.299 -3.506 -3.595 1.00 0.00 C ATOM 398 C VAL A 29 9.120 -4.777 -3.784 1.00 0.00 C ATOM 399 O VAL A 29 8.570 -5.869 -3.919 1.00 0.00 O ATOM 400 CB VAL A 29 8.272 -2.724 -4.922 1.00 0.00 C ATOM 401 CG1 VAL A 29 7.788 -3.614 -6.057 1.00 0.00 C ATOM 402 CG2 VAL A 29 7.395 -1.487 -4.793 1.00 0.00 C ATOM 0 H VAL A 29 8.953 -1.706 -2.742 1.00 0.00 H new ATOM 0 HA VAL A 29 7.279 -3.773 -3.318 1.00 0.00 H new ATOM 0 HB VAL A 29 9.287 -2.400 -5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.776 -3.044 -6.986 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.459 -4.466 -6.163 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.782 -3.970 -5.836 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.387 -0.946 -5.739 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.379 -1.787 -4.538 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.790 -0.841 -4.009 1.00 0.00 H new ATOM 412 N SER A 30 10.441 -4.626 -3.792 1.00 0.00 N ATOM 413 CA SER A 30 11.339 -5.761 -3.968 1.00 0.00 C ATOM 414 C SER A 30 10.928 -6.923 -3.069 1.00 0.00 C ATOM 415 O SER A 30 10.656 -8.024 -3.545 1.00 0.00 O ATOM 416 CB SER A 30 12.781 -5.350 -3.663 1.00 0.00 C ATOM 417 OG SER A 30 13.659 -6.458 -3.763 1.00 0.00 O ATOM 0 H SER A 30 10.913 -3.729 -3.679 1.00 0.00 H new ATOM 0 HA SER A 30 11.274 -6.087 -5.006 1.00 0.00 H new ATOM 0 HB2 SER A 30 13.095 -4.570 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.837 -4.927 -2.660 1.00 0.00 H new ATOM 0 HG SER A 30 14.574 -6.169 -3.565 1.00 0.00 H new ATOM 423 N ASN A 31 10.886 -6.668 -1.765 1.00 0.00 N ATOM 424 CA ASN A 31 10.509 -7.692 -0.797 1.00 0.00 C ATOM 425 C ASN A 31 9.032 -8.051 -0.933 1.00 0.00 C ATOM 426 O ASN A 31 8.678 -9.221 -1.082 1.00 0.00 O ATOM 427 CB ASN A 31 10.800 -7.211 0.625 1.00 0.00 C ATOM 428 CG ASN A 31 10.869 -8.353 1.620 1.00 0.00 C ATOM 429 OD1 ASN A 31 10.802 -9.524 1.243 1.00 0.00 O ATOM 430 ND2 ASN A 31 11.002 -8.018 2.898 1.00 0.00 N ATOM 0 H ASN A 31 11.108 -5.761 -1.354 1.00 0.00 H new ATOM 0 HA ASN A 31 11.102 -8.584 -0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.744 -6.667 0.635 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.025 -6.510 0.934 1.00 0.00 H new ATOM 0 HD21 ASN A 31 11.053 -8.744 3.613 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.053 -7.035 3.165 1.00 0.00 H new ATOM 437 N CYS A 32 8.175 -7.037 -0.880 1.00 0.00 N ATOM 438 CA CYS A 32 6.737 -7.244 -0.997 1.00 0.00 C ATOM 439 C CYS A 32 6.340 -7.502 -2.448 1.00 0.00 C ATOM 440 O CYS A 32 5.951 -6.583 -3.169 1.00 0.00 O ATOM 441 CB CYS A 32 5.980 -6.028 -0.459 1.00 0.00 C ATOM 442 SG CYS A 32 4.310 -6.407 0.161 1.00 0.00 S ATOM 0 H CYS A 32 8.452 -6.063 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 32 6.473 -8.120 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.561 -5.578 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.902 -5.283 -1.251 1.00 0.00 H new ATOM 0 HG CYS A 32 4.129 -5.820 1.306 1.00 0.00 H new ATOM 447 N ARG A 33 6.442 -8.758 -2.869 1.00 0.00 N ATOM 448 CA ARG A 33 6.095 -9.137 -4.233 1.00 0.00 C ATOM 449 C ARG A 33 4.595 -8.993 -4.473 1.00 0.00 C ATOM 450 O ARG A 33 4.146 -8.888 -5.614 1.00 0.00 O ATOM 451 CB ARG A 33 6.531 -10.577 -4.512 1.00 0.00 C ATOM 452 CG ARG A 33 8.039 -10.760 -4.553 1.00 0.00 C ATOM 453 CD ARG A 33 8.420 -12.227 -4.668 1.00 0.00 C ATOM 454 NE ARG A 33 8.457 -12.887 -3.366 1.00 0.00 N ATOM 455 CZ ARG A 33 8.323 -14.198 -3.202 1.00 0.00 C ATOM 456 NH1 ARG A 33 8.145 -14.986 -4.253 1.00 0.00 N ATOM 457 NH2 ARG A 33 8.368 -14.724 -1.985 1.00 0.00 N ATOM 0 H ARG A 33 6.762 -9.531 -2.285 1.00 0.00 H new ATOM 0 HA ARG A 33 6.620 -8.467 -4.914 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.115 -11.229 -3.744 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.109 -10.897 -5.464 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.450 -10.209 -5.399 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.482 -10.338 -3.651 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.705 -12.738 -5.313 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.396 -12.312 -5.145 1.00 0.00 H new ATOM 0 HE ARG A 33 8.593 -12.309 -2.537 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.111 -14.586 -5.191 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.042 -15.993 -4.124 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.506 -14.121 -1.174 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.265 -15.731 -1.861 1.00 0.00 H new ATOM 471 N ASN A 34 3.826 -8.991 -3.389 1.00 0.00 N ATOM 472 CA ASN A 34 2.376 -8.861 -3.482 1.00 0.00 C ATOM 473 C ASN A 34 1.968 -7.396 -3.606 1.00 0.00 C ATOM 474 O ASN A 34 0.885 -7.083 -4.102 1.00 0.00 O ATOM 475 CB ASN A 34 1.708 -9.486 -2.256 1.00 0.00 C ATOM 476 CG ASN A 34 2.033 -10.960 -2.109 1.00 0.00 C ATOM 477 OD1 ASN A 34 2.862 -11.345 -1.284 1.00 0.00 O ATOM 478 ND2 ASN A 34 1.379 -11.793 -2.910 1.00 0.00 N ATOM 0 H ASN A 34 4.182 -9.078 -2.437 1.00 0.00 H new ATOM 0 HA ASN A 34 2.045 -9.389 -4.377 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.029 -8.955 -1.360 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.628 -9.361 -2.331 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.555 -12.796 -2.856 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.700 -11.430 -3.579 1.00 0.00 H new ATOM 485 N CYS A 35 2.842 -6.504 -3.153 1.00 0.00 N ATOM 486 CA CYS A 35 2.573 -5.072 -3.214 1.00 0.00 C ATOM 487 C CYS A 35 2.414 -4.608 -4.658 1.00 0.00 C ATOM 488 O CYS A 35 3.389 -4.523 -5.403 1.00 0.00 O ATOM 489 CB CYS A 35 3.700 -4.291 -2.536 1.00 0.00 C ATOM 490 SG CYS A 35 3.734 -2.532 -2.953 1.00 0.00 S ATOM 0 H CYS A 35 3.742 -6.747 -2.740 1.00 0.00 H new ATOM 0 HA CYS A 35 1.639 -4.881 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.601 -4.395 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.655 -4.738 -2.813 1.00 0.00 H new ATOM 0 HG CYS A 35 4.843 -2.006 -2.524 1.00 0.00 H new ATOM 496 N GLU A 36 1.177 -4.313 -5.047 1.00 0.00 N ATOM 497 CA GLU A 36 0.891 -3.861 -6.403 1.00 0.00 C ATOM 498 C GLU A 36 0.171 -2.515 -6.388 1.00 0.00 C ATOM 499 O GLU A 36 0.269 -1.736 -7.337 1.00 0.00 O ATOM 500 CB GLU A 36 0.042 -4.898 -7.142 1.00 0.00 C ATOM 501 CG GLU A 36 0.803 -6.162 -7.503 1.00 0.00 C ATOM 502 CD GLU A 36 -0.031 -7.133 -8.316 1.00 0.00 C ATOM 503 OE1 GLU A 36 -0.997 -6.683 -8.966 1.00 0.00 O ATOM 504 OE2 GLU A 36 0.283 -8.342 -8.301 1.00 0.00 O ATOM 0 H GLU A 36 0.358 -4.379 -4.442 1.00 0.00 H new ATOM 0 HA GLU A 36 1.840 -3.740 -6.926 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.813 -5.164 -6.521 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.353 -4.449 -8.053 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.696 -5.895 -8.068 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.138 -6.653 -6.590 1.00 0.00 H new ATOM 511 N CYS A 37 -0.552 -2.251 -5.306 1.00 0.00 N ATOM 512 CA CYS A 37 -1.291 -1.000 -5.167 1.00 0.00 C ATOM 513 C CYS A 37 -0.841 -0.239 -3.924 1.00 0.00 C ATOM 514 O CYS A 37 -0.558 -0.836 -2.885 1.00 0.00 O ATOM 515 CB CYS A 37 -2.793 -1.276 -5.094 1.00 0.00 C ATOM 516 SG CYS A 37 -3.299 -2.235 -3.647 1.00 0.00 S ATOM 0 H CYS A 37 -0.643 -2.885 -4.512 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.084 -0.385 -6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.326 -0.325 -5.091 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.098 -1.809 -5.994 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.438 -2.061 -2.689 1.00 0.00 H new ATOM 522 N LEU A 38 -0.775 1.083 -4.038 1.00 0.00 N ATOM 523 CA LEU A 38 -0.358 1.928 -2.925 1.00 0.00 C ATOM 524 C LEU A 38 -1.313 3.103 -2.745 1.00 0.00 C ATOM 525 O LEU A 38 -1.446 3.949 -3.629 1.00 0.00 O ATOM 526 CB LEU A 38 1.065 2.442 -3.154 1.00 0.00 C ATOM 527 CG LEU A 38 2.194 1.507 -2.722 1.00 0.00 C ATOM 528 CD1 LEU A 38 3.501 1.902 -3.393 1.00 0.00 C ATOM 529 CD2 LEU A 38 2.346 1.517 -1.208 1.00 0.00 C ATOM 0 H LEU A 38 -1.005 1.593 -4.891 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.378 1.326 -2.017 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.185 2.658 -4.216 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.179 3.386 -2.622 1.00 0.00 H new ATOM 0 HG LEU A 38 1.940 0.494 -3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.293 1.225 -3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.387 1.842 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.760 2.923 -3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.155 0.845 -0.919 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.576 2.528 -0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.416 1.185 -0.747 1.00 0.00 H new ATOM 541 N SER A 39 -1.974 3.151 -1.593 1.00 0.00 N ATOM 542 CA SER A 39 -2.918 4.222 -1.297 1.00 0.00 C ATOM 543 C SER A 39 -2.276 5.282 -0.407 1.00 0.00 C ATOM 544 O SER A 39 -1.854 4.995 0.714 1.00 0.00 O ATOM 545 CB SER A 39 -4.167 3.656 -0.617 1.00 0.00 C ATOM 546 OG SER A 39 -5.213 4.612 -0.596 1.00 0.00 O ATOM 0 H SER A 39 -1.873 2.460 -0.849 1.00 0.00 H new ATOM 0 HA SER A 39 -3.206 4.690 -2.239 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.498 2.761 -1.144 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.925 3.354 0.402 1.00 0.00 H new ATOM 0 HG SER A 39 -6.000 4.226 -0.158 1.00 0.00 H new ATOM 552 N CYS A 40 -2.206 6.508 -0.914 1.00 0.00 N ATOM 553 CA CYS A 40 -1.616 7.612 -0.167 1.00 0.00 C ATOM 554 C CYS A 40 -2.389 7.872 1.123 1.00 0.00 C ATOM 555 O CYS A 40 -3.596 7.636 1.193 1.00 0.00 O ATOM 556 CB CYS A 40 -1.592 8.879 -1.024 1.00 0.00 C ATOM 557 SG CYS A 40 -1.386 10.418 -0.070 1.00 0.00 S ATOM 0 H CYS A 40 -2.551 6.762 -1.840 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.594 7.337 0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.780 8.801 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.520 8.938 -1.593 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.122 11.399 -0.881 1.00 0.00 H new ATOM 562 N ILE A 41 -1.687 8.359 2.140 1.00 0.00 N ATOM 563 CA ILE A 41 -2.307 8.652 3.425 1.00 0.00 C ATOM 564 C ILE A 41 -2.402 10.155 3.660 1.00 0.00 C ATOM 565 O ILE A 41 -3.248 10.623 4.423 1.00 0.00 O ATOM 566 CB ILE A 41 -1.525 8.011 4.587 1.00 0.00 C ATOM 567 CG1 ILE A 41 -0.083 8.522 4.602 1.00 0.00 C ATOM 568 CG2 ILE A 41 -1.554 6.494 4.472 1.00 0.00 C ATOM 569 CD1 ILE A 41 0.655 8.210 5.886 1.00 0.00 C ATOM 0 H ILE A 41 -0.688 8.559 2.099 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.310 8.227 3.395 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.001 8.294 5.526 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.459 8.082 3.765 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.087 9.601 4.447 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.997 6.056 5.300 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.587 6.146 4.505 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.099 6.192 3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.671 8.601 5.826 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.136 8.673 6.725 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.690 7.130 6.032 1.00 0.00 H new ATOM 581 N ASP A 42 -1.531 10.908 2.998 1.00 0.00 N ATOM 582 CA ASP A 42 -1.519 12.360 3.131 1.00 0.00 C ATOM 583 C ASP A 42 -2.896 12.945 2.836 1.00 0.00 C ATOM 584 O ASP A 42 -3.458 13.680 3.649 1.00 0.00 O ATOM 585 CB ASP A 42 -0.479 12.971 2.191 1.00 0.00 C ATOM 586 CG ASP A 42 0.941 12.629 2.597 1.00 0.00 C ATOM 587 OD1 ASP A 42 1.237 11.427 2.765 1.00 0.00 O ATOM 588 OD2 ASP A 42 1.757 13.562 2.745 1.00 0.00 O ATOM 0 H ASP A 42 -0.824 10.537 2.364 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.255 12.603 4.160 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.659 12.617 1.176 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.599 14.054 2.177 1.00 0.00 H new ATOM 593 N CYS A 43 -3.435 12.615 1.667 1.00 0.00 N ATOM 594 CA CYS A 43 -4.746 13.108 1.262 1.00 0.00 C ATOM 595 C CYS A 43 -5.730 11.955 1.086 1.00 0.00 C ATOM 596 O CYS A 43 -6.881 12.038 1.512 1.00 0.00 O ATOM 597 CB CYS A 43 -4.635 13.902 -0.041 1.00 0.00 C ATOM 598 SG CYS A 43 -4.159 12.899 -1.485 1.00 0.00 S ATOM 0 H CYS A 43 -2.984 12.008 0.983 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.119 13.764 2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.593 14.381 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.902 14.698 0.092 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.245 12.043 -1.136 1.00 0.00 H new ATOM 603 N GLY A 44 -5.267 10.880 0.455 1.00 0.00 N ATOM 604 CA GLY A 44 -6.119 9.726 0.234 1.00 0.00 C ATOM 605 C GLY A 44 -6.364 9.460 -1.238 1.00 0.00 C ATOM 606 O GLY A 44 -7.409 9.825 -1.777 1.00 0.00 O ATOM 0 H GLY A 44 -4.318 10.788 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.660 8.847 0.687 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.074 9.882 0.736 1.00 0.00 H new ATOM 610 N LYS A 45 -5.398 8.823 -1.891 1.00 0.00 N ATOM 611 CA LYS A 45 -5.513 8.508 -3.310 1.00 0.00 C ATOM 612 C LYS A 45 -4.900 7.144 -3.616 1.00 0.00 C ATOM 613 O LYS A 45 -3.878 6.770 -3.041 1.00 0.00 O ATOM 614 CB LYS A 45 -4.826 9.587 -4.150 1.00 0.00 C ATOM 615 CG LYS A 45 -5.630 10.871 -4.266 1.00 0.00 C ATOM 616 CD LYS A 45 -4.869 11.937 -5.035 1.00 0.00 C ATOM 617 CE LYS A 45 -5.597 13.273 -5.004 1.00 0.00 C ATOM 618 NZ LYS A 45 -6.910 13.206 -5.703 1.00 0.00 N ATOM 0 H LYS A 45 -4.526 8.515 -1.460 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.572 8.477 -3.565 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.855 9.815 -3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -4.639 9.194 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.576 10.665 -4.767 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.871 11.242 -3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.873 12.054 -4.608 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.737 11.617 -6.069 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.752 13.578 -3.969 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.975 14.036 -5.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.336 14.154 -5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.770 12.858 -6.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.543 12.559 -5.191 1.00 0.00 H new ATOM 632 N ASP A 46 -5.531 6.408 -4.524 1.00 0.00 N ATOM 633 CA ASP A 46 -5.046 5.087 -4.908 1.00 0.00 C ATOM 634 C ASP A 46 -4.229 5.161 -6.194 1.00 0.00 C ATOM 635 O ASP A 46 -4.583 5.883 -7.126 1.00 0.00 O ATOM 636 CB ASP A 46 -6.219 4.123 -5.089 1.00 0.00 C ATOM 637 CG ASP A 46 -6.805 3.668 -3.767 1.00 0.00 C ATOM 638 OD1 ASP A 46 -7.618 4.419 -3.189 1.00 0.00 O ATOM 639 OD2 ASP A 46 -6.449 2.562 -3.309 1.00 0.00 O ATOM 0 H ASP A 46 -6.379 6.703 -5.008 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.402 4.717 -4.110 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.996 4.608 -5.680 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -5.886 3.252 -5.654 1.00 0.00 H new ATOM 644 N PHE A 47 -3.133 4.411 -6.236 1.00 0.00 N ATOM 645 CA PHE A 47 -2.263 4.393 -7.407 1.00 0.00 C ATOM 646 C PHE A 47 -1.897 2.962 -7.790 1.00 0.00 C ATOM 647 O PHE A 47 -1.101 2.311 -7.112 1.00 0.00 O ATOM 648 CB PHE A 47 -0.993 5.202 -7.137 1.00 0.00 C ATOM 649 CG PHE A 47 -1.262 6.623 -6.731 1.00 0.00 C ATOM 650 CD1 PHE A 47 -1.552 7.586 -7.683 1.00 0.00 C ATOM 651 CD2 PHE A 47 -1.224 6.995 -5.397 1.00 0.00 C ATOM 652 CE1 PHE A 47 -1.800 8.895 -7.313 1.00 0.00 C ATOM 653 CE2 PHE A 47 -1.472 8.301 -5.020 1.00 0.00 C ATOM 654 CZ PHE A 47 -1.759 9.252 -5.980 1.00 0.00 C ATOM 0 H PHE A 47 -2.826 3.808 -5.473 1.00 0.00 H new ATOM 0 HA PHE A 47 -2.804 4.846 -8.238 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.419 4.711 -6.351 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.373 5.200 -8.034 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.585 7.311 -8.727 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.998 6.256 -4.643 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.025 9.637 -8.065 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.442 8.578 -3.977 1.00 0.00 H new ATOM 0 HZ PHE A 47 -1.951 10.274 -5.688 1.00 0.00 H new ATOM 664 N TRP A 48 -2.483 2.479 -8.880 1.00 0.00 N ATOM 665 CA TRP A 48 -2.219 1.125 -9.353 1.00 0.00 C ATOM 666 C TRP A 48 -1.179 1.132 -10.469 1.00 0.00 C ATOM 667 O TRP A 48 -1.291 1.891 -11.430 1.00 0.00 O ATOM 668 CB TRP A 48 -3.512 0.475 -9.848 1.00 0.00 C ATOM 669 CG TRP A 48 -4.600 0.457 -8.817 1.00 0.00 C ATOM 670 CD1 TRP A 48 -5.423 1.491 -8.476 1.00 0.00 C ATOM 671 CD2 TRP A 48 -4.980 -0.650 -7.993 1.00 0.00 C ATOM 672 NE1 TRP A 48 -6.293 1.094 -7.489 1.00 0.00 N ATOM 673 CE2 TRP A 48 -6.042 -0.216 -7.176 1.00 0.00 C ATOM 674 CE3 TRP A 48 -4.529 -1.967 -7.867 1.00 0.00 C ATOM 675 CZ2 TRP A 48 -6.656 -1.051 -6.247 1.00 0.00 C ATOM 676 CZ3 TRP A 48 -5.140 -2.795 -6.944 1.00 0.00 C ATOM 677 CH2 TRP A 48 -6.194 -2.335 -6.144 1.00 0.00 C ATOM 0 H TRP A 48 -3.144 3.005 -9.452 1.00 0.00 H new ATOM 0 HA TRP A 48 -1.825 0.545 -8.518 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -3.865 1.010 -10.729 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.300 -0.548 -10.160 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -5.395 2.476 -8.917 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -7.009 1.679 -7.059 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -3.718 -2.331 -8.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -7.468 -0.698 -5.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -4.799 -3.814 -6.838 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -6.651 -3.007 -5.432 1.00 0.00 H new ATOM 688 N GLY A 49 -0.167 0.280 -10.334 1.00 0.00 N ATOM 689 CA GLY A 49 0.877 0.204 -11.338 1.00 0.00 C ATOM 690 C GLY A 49 2.042 1.126 -11.034 1.00 0.00 C ATOM 691 O GLY A 49 2.648 1.039 -9.966 1.00 0.00 O ATOM 0 H GLY A 49 -0.052 -0.359 -9.547 1.00 0.00 H new ATOM 0 HA2 GLY A 49 1.238 -0.822 -11.406 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.460 0.460 -12.312 1.00 0.00 H new ATOM 695 N ASP A 50 2.356 2.009 -11.975 1.00 0.00 N ATOM 696 CA ASP A 50 3.457 2.950 -11.803 1.00 0.00 C ATOM 697 C ASP A 50 2.934 4.374 -11.643 1.00 0.00 C ATOM 698 O ASP A 50 3.561 5.331 -12.096 1.00 0.00 O ATOM 699 CB ASP A 50 4.411 2.876 -12.996 1.00 0.00 C ATOM 700 CG ASP A 50 5.282 1.635 -12.964 1.00 0.00 C ATOM 701 OD1 ASP A 50 5.757 1.273 -11.867 1.00 0.00 O ATOM 702 OD2 ASP A 50 5.490 1.027 -14.035 1.00 0.00 O ATOM 0 H ASP A 50 1.864 2.093 -12.865 1.00 0.00 H new ATOM 0 HA ASP A 50 3.998 2.676 -10.897 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.834 2.888 -13.921 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.046 3.762 -13.005 1.00 0.00 H new ATOM 707 N ASP A 51 1.780 4.506 -10.997 1.00 0.00 N ATOM 708 CA ASP A 51 1.172 5.813 -10.777 1.00 0.00 C ATOM 709 C ASP A 51 1.676 6.435 -9.478 1.00 0.00 C ATOM 710 O ASP A 51 1.919 7.640 -9.408 1.00 0.00 O ATOM 711 CB ASP A 51 -0.352 5.691 -10.740 1.00 0.00 C ATOM 712 CG ASP A 51 -0.935 5.322 -12.090 1.00 0.00 C ATOM 713 OD1 ASP A 51 -0.719 4.176 -12.538 1.00 0.00 O ATOM 714 OD2 ASP A 51 -1.610 6.179 -12.699 1.00 0.00 O ATOM 0 H ASP A 51 1.247 3.724 -10.617 1.00 0.00 H new ATOM 0 HA ASP A 51 1.457 6.462 -11.605 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.636 4.937 -10.006 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -0.782 6.636 -10.408 1.00 0.00 H new ATOM 719 N TYR A 52 1.830 5.606 -8.452 1.00 0.00 N ATOM 720 CA TYR A 52 2.301 6.075 -7.154 1.00 0.00 C ATOM 721 C TYR A 52 3.442 7.074 -7.318 1.00 0.00 C ATOM 722 O TYR A 52 3.457 8.128 -6.682 1.00 0.00 O ATOM 723 CB TYR A 52 2.761 4.894 -6.298 1.00 0.00 C ATOM 724 CG TYR A 52 3.969 4.176 -6.856 1.00 0.00 C ATOM 725 CD1 TYR A 52 3.832 3.205 -7.840 1.00 0.00 C ATOM 726 CD2 TYR A 52 5.248 4.467 -6.398 1.00 0.00 C ATOM 727 CE1 TYR A 52 4.933 2.546 -8.353 1.00 0.00 C ATOM 728 CE2 TYR A 52 6.355 3.814 -6.905 1.00 0.00 C ATOM 729 CZ TYR A 52 6.192 2.855 -7.882 1.00 0.00 C ATOM 730 OH TYR A 52 7.292 2.201 -8.389 1.00 0.00 O ATOM 0 H TYR A 52 1.636 4.606 -8.494 1.00 0.00 H new ATOM 0 HA TYR A 52 1.472 6.576 -6.654 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.993 5.252 -5.295 1.00 0.00 H new ATOM 0 HB3 TYR A 52 1.939 4.184 -6.201 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.847 2.961 -8.211 1.00 0.00 H new ATOM 0 HD2 TYR A 52 5.379 5.217 -5.632 1.00 0.00 H new ATOM 0 HE1 TYR A 52 4.808 1.794 -9.118 1.00 0.00 H new ATOM 0 HE2 TYR A 52 7.342 4.053 -6.538 1.00 0.00 H new ATOM 0 HH TYR A 52 8.102 2.536 -7.952 1.00 0.00 H new ATOM 740 N LYS A 53 4.398 6.735 -8.176 1.00 0.00 N ATOM 741 CA LYS A 53 5.544 7.601 -8.427 1.00 0.00 C ATOM 742 C LYS A 53 5.092 8.979 -8.899 1.00 0.00 C ATOM 743 O LYS A 53 5.678 9.996 -8.528 1.00 0.00 O ATOM 744 CB LYS A 53 6.467 6.970 -9.472 1.00 0.00 C ATOM 745 CG LYS A 53 5.757 6.588 -10.759 1.00 0.00 C ATOM 746 CD LYS A 53 6.745 6.230 -11.856 1.00 0.00 C ATOM 747 CE LYS A 53 7.379 4.869 -11.614 1.00 0.00 C ATOM 748 NZ LYS A 53 8.590 4.663 -12.455 1.00 0.00 N ATOM 0 H LYS A 53 4.402 5.866 -8.710 1.00 0.00 H new ATOM 0 HA LYS A 53 6.091 7.718 -7.491 1.00 0.00 H new ATOM 0 HB2 LYS A 53 7.271 7.669 -9.704 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.931 6.081 -9.045 1.00 0.00 H new ATOM 0 HG2 LYS A 53 5.096 5.742 -10.573 1.00 0.00 H new ATOM 0 HG3 LYS A 53 5.130 7.416 -11.089 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.235 6.229 -12.820 1.00 0.00 H new ATOM 0 HD3 LYS A 53 7.524 6.991 -11.908 1.00 0.00 H new ATOM 0 HE2 LYS A 53 7.648 4.776 -10.562 1.00 0.00 H new ATOM 0 HE3 LYS A 53 6.651 4.086 -11.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 8.992 3.724 -12.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 8.330 4.727 -13.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.295 5.394 -12.233 1.00 0.00 H new ATOM 762 N SER A 54 4.044 9.005 -9.717 1.00 0.00 N ATOM 763 CA SER A 54 3.515 10.258 -10.241 1.00 0.00 C ATOM 764 C SER A 54 3.094 11.187 -9.106 1.00 0.00 C ATOM 765 O SER A 54 3.245 12.406 -9.198 1.00 0.00 O ATOM 766 CB SER A 54 2.323 9.988 -11.162 1.00 0.00 C ATOM 767 OG SER A 54 1.767 11.198 -11.645 1.00 0.00 O ATOM 0 H SER A 54 3.545 8.172 -10.031 1.00 0.00 H new ATOM 0 HA SER A 54 4.304 10.746 -10.813 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.641 9.370 -12.002 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.562 9.425 -10.622 1.00 0.00 H new ATOM 0 HG SER A 54 1.008 10.998 -12.232 1.00 0.00 H new ATOM 773 N HIS A 55 2.566 10.602 -8.036 1.00 0.00 N ATOM 774 CA HIS A 55 2.124 11.376 -6.882 1.00 0.00 C ATOM 775 C HIS A 55 3.316 11.950 -6.123 1.00 0.00 C ATOM 776 O HIS A 55 4.038 11.223 -5.439 1.00 0.00 O ATOM 777 CB HIS A 55 1.282 10.505 -5.949 1.00 0.00 C ATOM 778 CG HIS A 55 0.295 11.281 -5.132 1.00 0.00 C ATOM 779 ND1 HIS A 55 -0.496 12.280 -5.658 1.00 0.00 N ATOM 780 CD2 HIS A 55 -0.027 11.199 -3.820 1.00 0.00 C ATOM 781 CE1 HIS A 55 -1.261 12.781 -4.704 1.00 0.00 C ATOM 782 NE2 HIS A 55 -0.996 12.141 -3.579 1.00 0.00 N ATOM 0 H HIS A 55 2.434 9.595 -7.944 1.00 0.00 H new ATOM 0 HA HIS A 55 1.514 12.204 -7.244 1.00 0.00 H new ATOM 0 HB2 HIS A 55 0.747 9.764 -6.542 1.00 0.00 H new ATOM 0 HB3 HIS A 55 1.945 9.958 -5.279 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -0.492 12.585 -6.631 1.00 0.00 H new ATOM 0 HD2 HIS A 55 0.399 10.519 -3.097 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -1.980 13.578 -4.824 1.00 0.00 H new ATOM 790 N VAL A 56 3.518 13.257 -6.248 1.00 0.00 N ATOM 791 CA VAL A 56 4.623 13.929 -5.574 1.00 0.00 C ATOM 792 C VAL A 56 4.114 15.008 -4.625 1.00 0.00 C ATOM 793 O VAL A 56 4.762 15.331 -3.629 1.00 0.00 O ATOM 794 CB VAL A 56 5.594 14.567 -6.585 1.00 0.00 C ATOM 795 CG1 VAL A 56 4.854 15.533 -7.498 1.00 0.00 C ATOM 796 CG2 VAL A 56 6.732 15.270 -5.861 1.00 0.00 C ATOM 0 H VAL A 56 2.931 13.873 -6.810 1.00 0.00 H new ATOM 0 HA VAL A 56 5.154 13.168 -5.003 1.00 0.00 H new ATOM 0 HB VAL A 56 6.021 13.776 -7.202 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.556 15.974 -8.206 1.00 0.00 H new ATOM 0 HG12 VAL A 56 4.078 14.996 -8.043 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.398 16.322 -6.900 1.00 0.00 H new ATOM 0 HG21 VAL A 56 7.408 15.715 -6.591 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.327 16.052 -5.218 1.00 0.00 H new ATOM 0 HG23 VAL A 56 7.278 14.548 -5.254 1.00 0.00 H new ATOM 806 N LYS A 57 2.948 15.562 -4.939 1.00 0.00 N ATOM 807 CA LYS A 57 2.349 16.605 -4.114 1.00 0.00 C ATOM 808 C LYS A 57 0.827 16.515 -4.146 1.00 0.00 C ATOM 809 O LYS A 57 0.202 16.752 -5.180 1.00 0.00 O ATOM 810 CB LYS A 57 2.799 17.986 -4.595 1.00 0.00 C ATOM 811 CG LYS A 57 2.603 19.083 -3.563 1.00 0.00 C ATOM 812 CD LYS A 57 3.632 18.991 -2.449 1.00 0.00 C ATOM 813 CE LYS A 57 4.882 19.794 -2.777 1.00 0.00 C ATOM 814 NZ LYS A 57 5.642 20.164 -1.551 1.00 0.00 N ATOM 0 H LYS A 57 2.398 15.306 -5.759 1.00 0.00 H new ATOM 0 HA LYS A 57 2.683 16.459 -3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.853 17.940 -4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.246 18.245 -5.498 1.00 0.00 H new ATOM 0 HG2 LYS A 57 2.676 20.057 -4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 57 1.601 19.011 -3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 57 3.197 19.357 -1.519 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.901 17.947 -2.286 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.523 19.213 -3.440 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.601 20.698 -3.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.486 20.710 -1.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.039 20.740 -0.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.932 19.301 -1.049 1.00 0.00 H new ATOM 828 N CYS A 58 0.235 16.173 -3.006 1.00 0.00 N ATOM 829 CA CYS A 58 -1.214 16.054 -2.903 1.00 0.00 C ATOM 830 C CYS A 58 -1.893 17.388 -3.200 1.00 0.00 C ATOM 831 O CYS A 58 -2.075 18.216 -2.307 1.00 0.00 O ATOM 832 CB CYS A 58 -1.608 15.569 -1.506 1.00 0.00 C ATOM 833 SG CYS A 58 -0.591 14.192 -0.882 1.00 0.00 S ATOM 0 H CYS A 58 0.737 15.973 -2.141 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.547 15.325 -3.642 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.536 16.404 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.652 15.257 -1.523 1.00 0.00 H new ATOM 0 HG CYS A 58 -0.560 13.240 -1.767 1.00 0.00 H new