USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 71 CYS SG : rot 110:sc= 2.85 USER MOD Set 1.2: A 73 THR OG1 : rot 76:sc= 0.0247 USER MOD Set 1.3: A 74 CYS SG : rot -50:sc= 1.49 USER MOD Set 1.4: A 76 ASN : amide:sc= 0.951 K(o=4.5,f=2.4) USER MOD Set 1.5: A 78 ASN : amide:sc= 1.04 K(o=4.5,f=-2.4!) USER MOD Set 1.6: A 85 CYS SG : rot -167:sc= 2.8 USER MOD Set 1.7: A 88 CYS SG : rot 132:sc= -4.67! USER MOD Single : A 70 GLN : amide:sc= 0.186 X(o=0.19,f=-0.27) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0.0786 USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= 0.671 K(o=0.67,f=-0.048) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 56 N ASP A 68 -9.360 1.019 -0.316 1.00 0.00 N ATOM 57 CA ASP A 68 -8.023 1.156 0.237 1.00 0.00 C ATOM 58 C ASP A 68 -7.267 -0.154 0.102 1.00 0.00 C ATOM 59 O ASP A 68 -7.846 -1.175 -0.270 1.00 0.00 O ATOM 60 CB ASP A 68 -8.084 1.565 1.718 1.00 0.00 C ATOM 61 CG ASP A 68 -9.475 1.441 2.314 1.00 0.00 C ATOM 62 OD1 ASP A 68 -10.019 0.315 2.358 1.00 0.00 O ATOM 63 OD2 ASP A 68 -10.038 2.471 2.744 1.00 0.00 O ATOM 0 HA ASP A 68 -7.502 1.935 -0.320 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.394 0.944 2.289 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.743 2.595 1.818 1.00 0.00 H new ATOM 68 N TRP A 69 -5.975 -0.123 0.383 1.00 0.00 N ATOM 69 CA TRP A 69 -5.169 -1.323 0.380 1.00 0.00 C ATOM 70 C TRP A 69 -4.146 -1.272 1.508 1.00 0.00 C ATOM 71 O TRP A 69 -3.972 -0.239 2.155 1.00 0.00 O ATOM 72 CB TRP A 69 -4.469 -1.494 -0.969 1.00 0.00 C ATOM 73 CG TRP A 69 -3.397 -0.479 -1.233 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.573 0.843 -1.518 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.984 -0.709 -1.242 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.356 1.448 -1.704 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.364 0.518 -1.534 1.00 0.00 C ATOM 78 CE3 TRP A 69 -1.182 -1.832 -1.027 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.020 0.652 -1.618 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.191 -1.699 -1.112 1.00 0.00 C ATOM 81 CH2 TRP A 69 0.779 -0.463 -1.401 1.00 0.00 C ATOM 0 H TRP A 69 -5.463 0.728 0.617 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.822 -2.181 0.539 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -4.031 -2.491 -1.015 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -5.213 -1.436 -1.763 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.529 1.340 -1.587 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.213 2.432 -1.932 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.628 -2.789 -0.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.477 1.604 -1.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 0.820 -2.563 -0.953 1.00 0.00 H new ATOM 0 HH2 TRP A 69 1.855 -0.389 -1.454 1.00 0.00 H new ATOM 92 N GLN A 70 -3.465 -2.383 1.727 1.00 0.00 N ATOM 93 CA GLN A 70 -2.472 -2.477 2.775 1.00 0.00 C ATOM 94 C GLN A 70 -1.183 -3.043 2.205 1.00 0.00 C ATOM 95 O GLN A 70 -1.204 -4.024 1.456 1.00 0.00 O ATOM 96 CB GLN A 70 -2.980 -3.360 3.919 1.00 0.00 C ATOM 97 CG GLN A 70 -2.081 -3.343 5.142 1.00 0.00 C ATOM 98 CD GLN A 70 -1.921 -4.713 5.764 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.704 -5.111 6.627 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.906 -5.445 5.337 1.00 0.00 N ATOM 0 H GLN A 70 -3.586 -3.239 1.185 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.281 -1.480 3.173 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.978 -3.029 4.207 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.075 -4.385 3.562 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.100 -2.958 4.862 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.493 -2.658 5.882 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.279 -5.079 4.620 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.750 -6.375 5.724 1.00 0.00 H new ATOM 109 N CYS A 71 -0.072 -2.423 2.550 1.00 0.00 N ATOM 110 CA CYS A 71 1.218 -2.829 2.046 1.00 0.00 C ATOM 111 C CYS A 71 1.619 -4.156 2.662 1.00 0.00 C ATOM 112 O CYS A 71 1.217 -4.489 3.779 1.00 0.00 O ATOM 113 CB CYS A 71 2.229 -1.733 2.345 1.00 0.00 C ATOM 114 SG CYS A 71 3.987 -2.191 2.175 1.00 0.00 S ATOM 0 H CYS A 71 -0.041 -1.626 3.186 1.00 0.00 H new ATOM 0 HA CYS A 71 1.178 -2.973 0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.028 -0.892 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.063 -1.382 3.364 1.00 0.00 H new ATOM 0 HG CYS A 71 4.494 -1.590 1.139 1.00 0.00 H new ATOM 119 N LYS A 72 2.411 -4.901 1.929 1.00 0.00 N ATOM 120 CA LYS A 72 2.732 -6.267 2.300 1.00 0.00 C ATOM 121 C LYS A 72 4.096 -6.343 2.960 1.00 0.00 C ATOM 122 O LYS A 72 4.507 -7.395 3.447 1.00 0.00 O ATOM 123 CB LYS A 72 2.693 -7.162 1.059 1.00 0.00 C ATOM 124 CG LYS A 72 3.359 -6.540 -0.160 1.00 0.00 C ATOM 125 CD LYS A 72 4.120 -7.570 -0.971 1.00 0.00 C ATOM 126 CE LYS A 72 5.620 -7.455 -0.752 1.00 0.00 C ATOM 127 NZ LYS A 72 6.361 -8.580 -1.379 1.00 0.00 N ATOM 0 H LYS A 72 2.850 -4.585 1.064 1.00 0.00 H new ATOM 0 HA LYS A 72 1.990 -6.615 3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.183 -8.108 1.288 1.00 0.00 H new ATOM 0 HB3 LYS A 72 1.655 -7.391 0.819 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.602 -6.070 -0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 72 4.041 -5.753 0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.787 -8.570 -0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.895 -7.440 -2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.976 -6.511 -1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.830 -7.434 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 7.380 -8.464 -1.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 6.041 -9.479 -0.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 6.182 -8.586 -2.403 1.00 0.00 H new ATOM 141 N THR A 73 4.790 -5.221 2.987 1.00 0.00 N ATOM 142 CA THR A 73 6.138 -5.180 3.514 1.00 0.00 C ATOM 143 C THR A 73 6.162 -4.685 4.959 1.00 0.00 C ATOM 144 O THR A 73 6.825 -5.276 5.815 1.00 0.00 O ATOM 145 CB THR A 73 7.027 -4.290 2.637 1.00 0.00 C ATOM 146 OG1 THR A 73 6.416 -4.133 1.347 1.00 0.00 O ATOM 147 CG2 THR A 73 8.409 -4.897 2.483 1.00 0.00 C ATOM 0 H THR A 73 4.440 -4.324 2.649 1.00 0.00 H new ATOM 0 HA THR A 73 6.528 -6.198 3.502 1.00 0.00 H new ATOM 0 HB THR A 73 7.132 -3.316 3.115 1.00 0.00 H new ATOM 0 HG1 THR A 73 5.671 -3.500 1.413 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.023 -4.249 1.857 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.873 -5.000 3.464 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.325 -5.879 2.017 1.00 0.00 H new ATOM 155 N CYS A 74 5.429 -3.613 5.236 1.00 0.00 N ATOM 156 CA CYS A 74 5.357 -3.078 6.589 1.00 0.00 C ATOM 157 C CYS A 74 4.071 -3.535 7.261 1.00 0.00 C ATOM 158 O CYS A 74 3.892 -3.371 8.472 1.00 0.00 O ATOM 159 CB CYS A 74 5.428 -1.549 6.568 1.00 0.00 C ATOM 160 SG CYS A 74 4.193 -0.754 5.497 1.00 0.00 S ATOM 0 H CYS A 74 4.880 -3.100 4.546 1.00 0.00 H new ATOM 0 HA CYS A 74 6.208 -3.454 7.157 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.302 -1.178 7.585 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.423 -1.248 6.240 1.00 0.00 H new ATOM 0 HG CYS A 74 4.222 -1.304 4.319 1.00 0.00 H new ATOM 165 N SER A 75 3.184 -4.104 6.449 1.00 0.00 N ATOM 166 CA SER A 75 1.866 -4.548 6.903 1.00 0.00 C ATOM 167 C SER A 75 1.037 -3.363 7.393 1.00 0.00 C ATOM 168 O SER A 75 0.048 -3.528 8.110 1.00 0.00 O ATOM 169 CB SER A 75 2.006 -5.623 7.989 1.00 0.00 C ATOM 170 OG SER A 75 3.011 -6.570 7.643 1.00 0.00 O ATOM 0 H SER A 75 3.357 -4.271 5.458 1.00 0.00 H new ATOM 0 HA SER A 75 1.338 -4.993 6.059 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.256 -5.153 8.940 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.052 -6.133 8.126 1.00 0.00 H new ATOM 0 HG SER A 75 3.083 -7.244 8.351 1.00 0.00 H new ATOM 176 N ASN A 76 1.453 -2.168 6.998 1.00 0.00 N ATOM 177 CA ASN A 76 0.730 -0.954 7.322 1.00 0.00 C ATOM 178 C ASN A 76 -0.084 -0.501 6.112 1.00 0.00 C ATOM 179 O ASN A 76 0.358 -0.624 4.968 1.00 0.00 O ATOM 180 CB ASN A 76 1.714 0.133 7.788 1.00 0.00 C ATOM 181 CG ASN A 76 1.613 1.431 7.007 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.800 2.297 7.322 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.452 1.576 5.996 1.00 0.00 N ATOM 0 H ASN A 76 2.298 -2.017 6.447 1.00 0.00 H new ATOM 0 HA ASN A 76 0.035 -1.144 8.140 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.537 0.341 8.843 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.731 -0.251 7.705 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.441 2.433 5.443 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.111 0.831 5.769 1.00 0.00 H new ATOM 190 N VAL A 77 -1.291 -0.026 6.363 1.00 0.00 N ATOM 191 CA VAL A 77 -2.145 0.468 5.299 1.00 0.00 C ATOM 192 C VAL A 77 -1.790 1.916 4.967 1.00 0.00 C ATOM 193 O VAL A 77 -1.757 2.783 5.842 1.00 0.00 O ATOM 194 CB VAL A 77 -3.647 0.321 5.663 1.00 0.00 C ATOM 195 CG1 VAL A 77 -3.838 0.252 7.168 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.491 1.438 5.058 1.00 0.00 C ATOM 0 H VAL A 77 -1.702 0.028 7.295 1.00 0.00 H new ATOM 0 HA VAL A 77 -1.972 -0.139 4.411 1.00 0.00 H new ATOM 0 HB VAL A 77 -3.993 -0.618 5.231 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -4.899 0.149 7.396 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.297 -0.607 7.564 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.455 1.164 7.626 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.535 1.297 5.337 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.142 2.401 5.432 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.400 1.416 3.972 1.00 0.00 H new ATOM 206 N ASN A 78 -1.507 2.160 3.696 1.00 0.00 N ATOM 207 CA ASN A 78 -1.048 3.465 3.238 1.00 0.00 C ATOM 208 C ASN A 78 -2.236 4.352 2.868 1.00 0.00 C ATOM 209 O ASN A 78 -3.252 4.365 3.564 1.00 0.00 O ATOM 210 CB ASN A 78 -0.132 3.282 2.027 1.00 0.00 C ATOM 211 CG ASN A 78 1.330 3.133 2.407 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.993 4.104 2.764 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.843 1.914 2.326 1.00 0.00 N ATOM 0 H ASN A 78 -1.588 1.463 2.955 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.496 3.951 4.043 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.448 2.401 1.469 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.243 4.138 1.361 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.822 1.756 2.565 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.259 1.134 2.025 1.00 0.00 H new ATOM 220 N TRP A 79 -2.113 5.096 1.775 1.00 0.00 N ATOM 221 CA TRP A 79 -3.237 5.827 1.243 1.00 0.00 C ATOM 222 C TRP A 79 -4.163 4.828 0.592 1.00 0.00 C ATOM 223 O TRP A 79 -3.699 3.795 0.103 1.00 0.00 O ATOM 224 CB TRP A 79 -2.777 6.856 0.211 1.00 0.00 C ATOM 225 CG TRP A 79 -3.518 8.150 0.266 1.00 0.00 C ATOM 226 CD1 TRP A 79 -3.843 8.853 1.381 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.016 8.902 -0.844 1.00 0.00 C ATOM 228 NE1 TRP A 79 -4.527 9.991 1.038 1.00 0.00 N ATOM 229 CE2 TRP A 79 -4.643 10.047 -0.322 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.993 8.719 -2.226 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.246 11.004 -1.134 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.592 9.669 -3.032 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.208 10.800 -2.484 1.00 0.00 C ATOM 0 H TRP A 79 -1.246 5.203 1.248 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.744 6.365 2.044 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -1.715 7.052 0.358 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.887 6.429 -0.786 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -3.598 8.559 2.391 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -4.890 10.684 1.693 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.516 7.852 -2.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -5.726 11.875 -0.712 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -4.585 9.536 -4.104 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.662 11.526 -3.142 1.00 0.00 H new ATOM 244 N ALA A 80 -5.452 5.133 0.580 1.00 0.00 N ATOM 245 CA ALA A 80 -6.451 4.255 -0.016 1.00 0.00 C ATOM 246 C ALA A 80 -6.017 3.763 -1.397 1.00 0.00 C ATOM 247 O ALA A 80 -6.326 2.645 -1.795 1.00 0.00 O ATOM 248 CB ALA A 80 -7.789 4.971 -0.101 1.00 0.00 C ATOM 0 H ALA A 80 -5.834 5.990 0.980 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.555 3.379 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.529 4.307 -0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.114 5.255 0.900 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.685 5.865 -0.716 1.00 0.00 H new ATOM 254 N ARG A 81 -5.262 4.587 -2.104 1.00 0.00 N ATOM 255 CA ARG A 81 -4.864 4.268 -3.463 1.00 0.00 C ATOM 256 C ARG A 81 -3.408 4.630 -3.723 1.00 0.00 C ATOM 257 O ARG A 81 -3.045 4.964 -4.850 1.00 0.00 O ATOM 258 CB ARG A 81 -5.756 5.032 -4.427 1.00 0.00 C ATOM 259 CG ARG A 81 -5.975 6.463 -3.984 1.00 0.00 C ATOM 260 CD ARG A 81 -7.452 6.812 -3.942 1.00 0.00 C ATOM 261 NE ARG A 81 -7.676 8.237 -4.171 1.00 0.00 N ATOM 262 CZ ARG A 81 -8.242 9.054 -3.285 1.00 0.00 C ATOM 263 NH1 ARG A 81 -8.690 8.581 -2.127 1.00 0.00 N ATOM 264 NH2 ARG A 81 -8.352 10.347 -3.556 1.00 0.00 N ATOM 0 H ARG A 81 -4.913 5.481 -1.759 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.970 3.193 -3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.307 5.025 -5.420 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.718 4.526 -4.509 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.537 6.611 -2.997 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.459 7.139 -4.666 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.984 6.234 -4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.866 6.529 -2.974 1.00 0.00 H new ATOM 0 HE ARG A 81 -7.381 8.630 -5.065 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -8.601 7.588 -1.913 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -9.123 9.211 -1.452 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -8.003 10.714 -4.442 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -8.785 10.975 -2.879 1.00 0.00 H new ATOM 278 N ARG A 82 -2.577 4.584 -2.685 1.00 0.00 N ATOM 279 CA ARG A 82 -1.156 4.885 -2.849 1.00 0.00 C ATOM 280 C ARG A 82 -0.539 3.934 -3.869 1.00 0.00 C ATOM 281 O ARG A 82 -0.667 2.719 -3.749 1.00 0.00 O ATOM 282 CB ARG A 82 -0.409 4.781 -1.513 1.00 0.00 C ATOM 283 CG ARG A 82 0.086 6.121 -0.981 1.00 0.00 C ATOM 284 CD ARG A 82 1.204 5.953 0.036 1.00 0.00 C ATOM 285 NE ARG A 82 2.474 6.506 -0.436 1.00 0.00 N ATOM 286 CZ ARG A 82 2.942 7.708 -0.094 1.00 0.00 C ATOM 287 NH1 ARG A 82 2.250 8.479 0.734 1.00 0.00 N ATOM 288 NH2 ARG A 82 4.109 8.130 -0.567 1.00 0.00 N ATOM 0 H ARG A 82 -2.857 4.345 -1.734 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.064 5.910 -3.208 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.068 4.328 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.443 4.111 -1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 82 0.440 6.732 -1.811 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.744 6.658 -0.522 1.00 0.00 H new ATOM 0 HD2 ARG A 82 0.921 6.443 0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.332 4.894 0.259 1.00 0.00 H new ATOM 0 HE ARG A 82 3.038 5.936 -1.067 1.00 0.00 H new ATOM 0 HH11 ARG A 82 1.359 8.153 1.110 1.00 0.00 H new ATOM 0 HH12 ARG A 82 2.608 9.398 0.995 1.00 0.00 H new ATOM 0 HH21 ARG A 82 4.651 7.535 -1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.464 9.049 -0.304 1.00 0.00 H new ATOM 302 N SER A 83 0.106 4.487 -4.882 1.00 0.00 N ATOM 303 CA SER A 83 0.710 3.682 -5.936 1.00 0.00 C ATOM 304 C SER A 83 1.975 2.994 -5.426 1.00 0.00 C ATOM 305 O SER A 83 2.455 2.016 -6.008 1.00 0.00 O ATOM 306 CB SER A 83 1.019 4.573 -7.139 1.00 0.00 C ATOM 307 OG SER A 83 0.377 5.834 -7.007 1.00 0.00 O ATOM 0 H SER A 83 0.226 5.493 -4.999 1.00 0.00 H new ATOM 0 HA SER A 83 0.011 2.904 -6.243 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.096 4.715 -7.226 1.00 0.00 H new ATOM 0 HB3 SER A 83 0.687 4.084 -8.055 1.00 0.00 H new ATOM 0 HG SER A 83 0.588 6.391 -7.785 1.00 0.00 H new ATOM 313 N GLU A 84 2.491 3.509 -4.321 1.00 0.00 N ATOM 314 CA GLU A 84 3.684 2.978 -3.689 1.00 0.00 C ATOM 315 C GLU A 84 3.615 3.247 -2.186 1.00 0.00 C ATOM 316 O GLU A 84 2.990 4.218 -1.765 1.00 0.00 O ATOM 317 CB GLU A 84 4.929 3.634 -4.296 1.00 0.00 C ATOM 318 CG GLU A 84 4.886 5.157 -4.231 1.00 0.00 C ATOM 319 CD GLU A 84 6.117 5.821 -4.805 1.00 0.00 C ATOM 320 OE1 GLU A 84 6.239 5.891 -6.048 1.00 0.00 O ATOM 321 OE2 GLU A 84 6.958 6.300 -4.017 1.00 0.00 O ATOM 0 H GLU A 84 2.090 4.312 -3.836 1.00 0.00 H new ATOM 0 HA GLU A 84 3.745 1.903 -3.857 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.815 3.277 -3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.028 3.322 -5.336 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.007 5.511 -4.770 1.00 0.00 H new ATOM 0 HG3 GLU A 84 4.768 5.465 -3.192 1.00 0.00 H new ATOM 328 N CYS A 85 4.233 2.390 -1.382 1.00 0.00 N ATOM 329 CA CYS A 85 4.219 2.550 0.067 1.00 0.00 C ATOM 330 C CYS A 85 5.011 3.786 0.493 1.00 0.00 C ATOM 331 O CYS A 85 5.966 4.189 -0.172 1.00 0.00 O ATOM 332 CB CYS A 85 4.793 1.307 0.762 1.00 0.00 C ATOM 333 SG CYS A 85 4.823 1.424 2.585 1.00 0.00 S ATOM 0 H CYS A 85 4.751 1.575 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 85 3.180 2.678 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.203 0.437 0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.808 1.138 0.402 1.00 0.00 H new ATOM 0 HG CYS A 85 5.567 0.474 3.069 1.00 0.00 H new ATOM 338 N ASN A 86 4.604 4.378 1.604 1.00 0.00 N ATOM 339 CA ASN A 86 5.301 5.525 2.175 1.00 0.00 C ATOM 340 C ASN A 86 6.372 5.050 3.157 1.00 0.00 C ATOM 341 O ASN A 86 7.371 5.729 3.392 1.00 0.00 O ATOM 342 CB ASN A 86 4.293 6.448 2.876 1.00 0.00 C ATOM 343 CG ASN A 86 4.927 7.363 3.910 1.00 0.00 C ATOM 344 OD1 ASN A 86 5.589 8.345 3.572 1.00 0.00 O ATOM 345 ND2 ASN A 86 4.712 7.057 5.179 1.00 0.00 N ATOM 0 H ASN A 86 3.786 4.081 2.135 1.00 0.00 H new ATOM 0 HA ASN A 86 5.790 6.085 1.377 1.00 0.00 H new ATOM 0 HB2 ASN A 86 3.787 7.056 2.126 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.530 5.839 3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 86 5.100 7.643 5.918 1.00 0.00 H new ATOM 0 HD22 ASN A 86 4.158 6.235 5.419 1.00 0.00 H new ATOM 352 N MET A 87 6.171 3.860 3.702 1.00 0.00 N ATOM 353 CA MET A 87 7.075 3.314 4.703 1.00 0.00 C ATOM 354 C MET A 87 8.176 2.498 4.040 1.00 0.00 C ATOM 355 O MET A 87 9.348 2.601 4.407 1.00 0.00 O ATOM 356 CB MET A 87 6.302 2.442 5.696 1.00 0.00 C ATOM 357 CG MET A 87 6.543 2.808 7.150 1.00 0.00 C ATOM 358 SD MET A 87 5.261 3.890 7.815 1.00 0.00 S ATOM 359 CE MET A 87 6.234 5.323 8.270 1.00 0.00 C ATOM 0 H MET A 87 5.387 3.252 3.467 1.00 0.00 H new ATOM 0 HA MET A 87 7.533 4.143 5.242 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.236 2.522 5.483 1.00 0.00 H new ATOM 0 HB3 MET A 87 6.580 1.399 5.543 1.00 0.00 H new ATOM 0 HG2 MET A 87 6.590 1.897 7.747 1.00 0.00 H new ATOM 0 HG3 MET A 87 7.512 3.300 7.241 1.00 0.00 H new ATOM 0 HE1 MET A 87 5.582 6.084 8.698 1.00 0.00 H new ATOM 0 HE2 MET A 87 6.986 5.034 9.005 1.00 0.00 H new ATOM 0 HE3 MET A 87 6.727 5.724 7.385 1.00 0.00 H new ATOM 369 N CYS A 88 7.793 1.701 3.053 1.00 0.00 N ATOM 370 CA CYS A 88 8.736 0.837 2.360 1.00 0.00 C ATOM 371 C CYS A 88 9.171 1.438 1.029 1.00 0.00 C ATOM 372 O CYS A 88 10.254 1.133 0.531 1.00 0.00 O ATOM 373 CB CYS A 88 8.104 -0.530 2.122 1.00 0.00 C ATOM 374 SG CYS A 88 7.275 -1.222 3.584 1.00 0.00 S ATOM 0 H CYS A 88 6.833 1.635 2.714 1.00 0.00 H new ATOM 0 HA CYS A 88 9.620 0.733 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.381 -0.449 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 88 8.877 -1.224 1.792 1.00 0.00 H new ATOM 0 HG CYS A 88 6.096 -1.656 3.250 1.00 0.00 H new ATOM 379 N ASN A 89 8.315 2.287 0.463 1.00 0.00 N ATOM 380 CA ASN A 89 8.540 2.871 -0.861 1.00 0.00 C ATOM 381 C ASN A 89 8.459 1.791 -1.938 1.00 0.00 C ATOM 382 O ASN A 89 9.022 1.925 -3.026 1.00 0.00 O ATOM 383 CB ASN A 89 9.890 3.606 -0.936 1.00 0.00 C ATOM 384 CG ASN A 89 9.868 4.784 -1.896 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.816 5.940 -1.479 1.00 0.00 O ATOM 386 ND2 ASN A 89 9.913 4.500 -3.189 1.00 0.00 N ATOM 0 H ASN A 89 7.448 2.590 0.907 1.00 0.00 H new ATOM 0 HA ASN A 89 7.755 3.606 -1.037 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.162 3.959 0.059 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.664 2.904 -1.247 1.00 0.00 H new ATOM 0 HD21 ASN A 89 9.905 5.253 -3.877 1.00 0.00 H new ATOM 0 HD22 ASN A 89 9.956 3.528 -3.497 1.00 0.00 H new ATOM 393 N THR A 90 7.753 0.715 -1.622 1.00 0.00 N ATOM 394 CA THR A 90 7.523 -0.353 -2.578 1.00 0.00 C ATOM 395 C THR A 90 6.240 -0.078 -3.349 1.00 0.00 C ATOM 396 O THR A 90 5.260 0.389 -2.773 1.00 0.00 O ATOM 397 CB THR A 90 7.431 -1.742 -1.882 1.00 0.00 C ATOM 398 OG1 THR A 90 7.268 -2.782 -2.860 1.00 0.00 O ATOM 399 CG2 THR A 90 6.271 -1.796 -0.891 1.00 0.00 C ATOM 0 H THR A 90 7.329 0.560 -0.707 1.00 0.00 H new ATOM 0 HA THR A 90 8.372 -0.380 -3.262 1.00 0.00 H new ATOM 0 HB THR A 90 8.361 -1.894 -1.335 1.00 0.00 H new ATOM 0 HG1 THR A 90 7.213 -3.650 -2.408 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.237 -2.780 -0.424 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.412 -1.035 -0.124 1.00 0.00 H new ATOM 0 HG23 THR A 90 5.334 -1.612 -1.417 1.00 0.00 H new ATOM 407 N PRO A 91 6.228 -0.319 -4.667 1.00 0.00 N ATOM 408 CA PRO A 91 5.010 -0.188 -5.459 1.00 0.00 C ATOM 409 C PRO A 91 3.947 -1.173 -4.983 1.00 0.00 C ATOM 410 O PRO A 91 4.287 -2.212 -4.407 1.00 0.00 O ATOM 411 CB PRO A 91 5.457 -0.508 -6.888 1.00 0.00 C ATOM 412 CG PRO A 91 6.750 -1.243 -6.739 1.00 0.00 C ATOM 413 CD PRO A 91 7.385 -0.719 -5.481 1.00 0.00 C ATOM 0 HA PRO A 91 4.560 0.801 -5.377 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.715 -1.117 -7.406 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.587 0.402 -7.473 1.00 0.00 H new ATOM 0 HG2 PRO A 91 6.582 -2.318 -6.672 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.396 -1.074 -7.601 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.984 -1.482 -4.983 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.046 0.123 -5.684 1.00 0.00 H new ATOM 421 N LYS A 92 2.681 -0.829 -5.235 1.00 0.00 N ATOM 422 CA LYS A 92 1.520 -1.580 -4.741 1.00 0.00 C ATOM 423 C LYS A 92 1.771 -3.084 -4.642 1.00 0.00 C ATOM 424 O LYS A 92 1.887 -3.630 -3.546 1.00 0.00 O ATOM 425 CB LYS A 92 0.304 -1.323 -5.632 1.00 0.00 C ATOM 426 CG LYS A 92 -1.014 -1.533 -4.910 1.00 0.00 C ATOM 427 CD LYS A 92 -2.177 -0.890 -5.648 1.00 0.00 C ATOM 428 CE LYS A 92 -3.319 -0.566 -4.698 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.624 -1.098 -5.171 1.00 0.00 N ATOM 0 H LYS A 92 2.429 -0.013 -5.793 1.00 0.00 H new ATOM 0 HA LYS A 92 1.331 -1.219 -3.730 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.346 -0.301 -6.010 1.00 0.00 H new ATOM 0 HB3 LYS A 92 0.348 -1.985 -6.497 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.201 -2.601 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -0.947 -1.116 -3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.839 0.022 -6.140 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.531 -1.562 -6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.097 -0.980 -3.714 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.393 0.515 -4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.368 -0.850 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.852 -0.684 -6.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.566 -2.133 -5.259 1.00 0.00 H new ATOM 443 N TYR A 93 1.850 -3.754 -5.782 1.00 0.00 N ATOM 444 CA TYR A 93 2.075 -5.188 -5.789 1.00 0.00 C ATOM 445 C TYR A 93 3.015 -5.579 -6.916 1.00 0.00 C ATOM 446 O TYR A 93 2.615 -5.663 -8.078 1.00 0.00 O ATOM 447 CB TYR A 93 0.746 -5.940 -5.906 1.00 0.00 C ATOM 448 CG TYR A 93 0.075 -6.161 -4.570 1.00 0.00 C ATOM 449 CD1 TYR A 93 0.512 -7.162 -3.712 1.00 0.00 C ATOM 450 CD2 TYR A 93 -0.985 -5.363 -4.161 1.00 0.00 C ATOM 451 CE1 TYR A 93 -0.088 -7.361 -2.484 1.00 0.00 C ATOM 452 CE2 TYR A 93 -1.588 -5.551 -2.933 1.00 0.00 C ATOM 453 CZ TYR A 93 -1.138 -6.553 -2.099 1.00 0.00 C ATOM 454 OH TYR A 93 -1.734 -6.744 -0.871 1.00 0.00 O ATOM 0 H TYR A 93 1.762 -3.330 -6.706 1.00 0.00 H new ATOM 0 HA TYR A 93 2.544 -5.466 -4.845 1.00 0.00 H new ATOM 0 HB2 TYR A 93 0.074 -5.380 -6.556 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.921 -6.904 -6.383 1.00 0.00 H new ATOM 0 HD1 TYR A 93 1.335 -7.795 -4.010 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -1.344 -4.582 -4.815 1.00 0.00 H new ATOM 0 HE1 TYR A 93 0.263 -8.145 -1.829 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -2.407 -4.917 -2.627 1.00 0.00 H new ATOM 0 HH TYR A 93 -2.456 -6.092 -0.753 1.00 0.00 H new