USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 393 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 Single : A 6 THR OG1 : rot -98:sc= 0.148 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -3.73! C(o=-5!,f=-3.7!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 178:sc= -0.109 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0393 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= -0.351 (180deg=-1.45!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -151:sc= 1.08 (180deg=0.512) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -4.22 F(o=-8.7!,f=-4.2) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 5 -6.742 10.716 0.399 1.00 0.00 N ATOM 66 CA CYS A 5 -6.476 10.363 1.824 1.00 0.00 C ATOM 67 C CYS A 5 -5.538 11.390 2.460 1.00 0.00 C ATOM 68 O CYS A 5 -5.339 12.466 1.931 1.00 0.00 O ATOM 69 CB CYS A 5 -5.832 8.978 1.885 1.00 0.00 C ATOM 70 SG CYS A 5 -6.673 7.634 1.013 1.00 0.00 S ATOM 0 HA CYS A 5 -7.418 10.361 2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.821 9.058 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.740 8.695 2.933 1.00 0.00 H new ATOM 75 N THR A 6 -4.982 11.035 3.583 1.00 0.00 N ATOM 76 CA THR A 6 -4.056 11.978 4.277 1.00 0.00 C ATOM 77 C THR A 6 -2.679 11.981 3.598 1.00 0.00 C ATOM 78 O THR A 6 -2.397 12.821 2.768 1.00 0.00 O ATOM 79 CB THR A 6 -3.906 11.543 5.736 1.00 0.00 C ATOM 80 OG1 THR A 6 -4.078 10.129 5.712 1.00 0.00 O ATOM 81 CG2 THR A 6 -5.046 12.074 6.600 1.00 0.00 C ATOM 0 H THR A 6 -5.126 10.140 4.050 1.00 0.00 H new ATOM 0 HA THR A 6 -4.469 12.985 4.226 1.00 0.00 H new ATOM 0 HB THR A 6 -2.955 11.898 6.134 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.000 9.907 5.960 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.906 11.745 7.630 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.052 13.163 6.565 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.996 11.693 6.224 1.00 0.00 H new ATOM 89 N LYS A 7 -1.856 11.041 3.970 1.00 0.00 N ATOM 90 CA LYS A 7 -0.489 10.981 3.364 1.00 0.00 C ATOM 91 C LYS A 7 -0.569 10.366 1.942 1.00 0.00 C ATOM 92 O LYS A 7 -1.506 9.659 1.631 1.00 0.00 O ATOM 93 CB LYS A 7 0.416 10.115 4.256 1.00 0.00 C ATOM 94 CG LYS A 7 -0.285 9.845 5.595 1.00 0.00 C ATOM 95 CD LYS A 7 0.710 9.202 6.567 1.00 0.00 C ATOM 96 CE LYS A 7 0.082 9.139 7.962 1.00 0.00 C ATOM 97 NZ LYS A 7 0.157 7.754 8.508 1.00 0.00 N ATOM 0 H LYS A 7 -2.063 10.318 4.659 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.077 11.987 3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.642 9.173 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.366 10.621 4.427 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.668 10.776 6.012 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.141 9.187 5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.972 8.200 6.228 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.633 9.780 6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.598 9.828 8.631 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.958 9.461 7.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.274 7.730 9.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.355 7.104 7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.152 7.460 8.573 1.00 0.00 H new ATOM 111 N PRO A 8 0.426 10.650 1.098 1.00 0.00 N ATOM 112 CA PRO A 8 0.443 10.114 -0.275 1.00 0.00 C ATOM 113 C PRO A 8 0.414 8.580 -0.269 1.00 0.00 C ATOM 114 O PRO A 8 0.360 7.965 0.776 1.00 0.00 O ATOM 115 CB PRO A 8 1.755 10.617 -0.891 1.00 0.00 C ATOM 116 CG PRO A 8 2.502 11.433 0.206 1.00 0.00 C ATOM 117 CD PRO A 8 1.583 11.501 1.439 1.00 0.00 C ATOM 0 HA PRO A 8 -0.430 10.440 -0.840 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.366 9.780 -1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.556 11.239 -1.763 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.449 10.957 0.460 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.735 12.435 -0.154 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.092 11.137 2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.273 12.526 1.645 1.00 0.00 H new ATOM 125 N ASN A 9 0.455 8.001 -1.441 1.00 0.00 N ATOM 126 CA ASN A 9 0.425 6.507 -1.534 1.00 0.00 C ATOM 127 C ASN A 9 -0.885 5.968 -0.950 1.00 0.00 C ATOM 128 O ASN A 9 -1.755 5.544 -1.684 1.00 0.00 O ATOM 129 CB ASN A 9 1.628 5.927 -0.781 1.00 0.00 C ATOM 130 CG ASN A 9 2.812 6.894 -0.890 1.00 0.00 C ATOM 131 OD1 ASN A 9 2.970 7.806 0.030 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 3.606 6.824 -1.811 1.00 0.00 N flip ATOM 0 H ASN A 9 0.508 8.492 -2.333 1.00 0.00 H new ATOM 0 HA ASN A 9 0.481 6.207 -2.580 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.372 5.765 0.266 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.898 4.956 -1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.488 6.113 -2.533 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.389 7.476 -1.860 1.00 0.00 H new ATOM 139 N GLU A 10 -0.999 5.981 0.354 1.00 0.00 N ATOM 140 CA GLU A 10 -2.261 5.489 0.976 1.00 0.00 C ATOM 141 C GLU A 10 -3.456 6.062 0.211 1.00 0.00 C ATOM 142 O GLU A 10 -3.857 7.185 0.439 1.00 0.00 O ATOM 143 CB GLU A 10 -2.318 5.946 2.432 1.00 0.00 C ATOM 144 CG GLU A 10 -1.624 4.905 3.312 1.00 0.00 C ATOM 145 CD GLU A 10 -1.208 5.557 4.631 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.030 5.528 5.532 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.090 6.046 4.664 1.00 0.00 O ATOM 0 H GLU A 10 -0.284 6.306 1.005 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.292 4.400 0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.831 6.915 2.541 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.354 6.073 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.295 4.067 3.503 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.750 4.503 2.800 1.00 0.00 H new ATOM 154 N GLN A 11 -3.992 5.271 -0.683 1.00 0.00 N ATOM 155 CA GLN A 11 -5.150 5.746 -1.498 1.00 0.00 C ATOM 156 C GLN A 11 -6.335 4.809 -1.316 1.00 0.00 C ATOM 157 O GLN A 11 -6.194 3.716 -0.807 1.00 0.00 O ATOM 158 CB GLN A 11 -4.746 5.774 -2.973 1.00 0.00 C ATOM 159 CG GLN A 11 -5.347 7.015 -3.636 1.00 0.00 C ATOM 160 CD GLN A 11 -4.999 7.012 -5.126 1.00 0.00 C ATOM 161 OE1 GLN A 11 -3.988 7.542 -5.541 1.00 0.00 O ATOM 162 NE2 GLN A 11 -5.812 6.425 -5.964 1.00 0.00 N ATOM 0 H GLN A 11 -3.679 4.321 -0.883 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.435 6.746 -1.171 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.660 5.788 -3.065 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.097 4.873 -3.476 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.429 7.024 -3.504 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.960 7.917 -3.162 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.662 5.978 -5.621 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.596 6.414 -6.961 1.00 0.00 H new ATOM 171 N TRP A 12 -7.479 5.252 -1.736 1.00 0.00 N ATOM 172 CA TRP A 12 -8.685 4.400 -1.582 1.00 0.00 C ATOM 173 C TRP A 12 -8.504 3.071 -2.294 1.00 0.00 C ATOM 174 O TRP A 12 -7.956 3.011 -3.378 1.00 0.00 O ATOM 175 CB TRP A 12 -9.882 5.106 -2.190 1.00 0.00 C ATOM 176 CG TRP A 12 -11.082 4.155 -2.148 1.00 0.00 C ATOM 177 CD1 TRP A 12 -11.513 3.433 -3.181 1.00 0.00 C ATOM 178 CD2 TRP A 12 -11.841 3.966 -1.098 1.00 0.00 C ATOM 179 NE1 TRP A 12 -12.595 2.799 -2.690 1.00 0.00 N ATOM 180 CE2 TRP A 12 -12.870 3.088 -1.375 1.00 0.00 C ATOM 181 CE3 TRP A 12 -11.714 4.504 0.165 1.00 0.00 C ATOM 182 CZ2 TRP A 12 -13.775 2.757 -0.392 1.00 0.00 C ATOM 183 CZ3 TRP A 12 -12.616 4.171 1.150 1.00 0.00 C ATOM 184 CH2 TRP A 12 -13.648 3.297 0.873 1.00 0.00 C ATOM 0 H TRP A 12 -7.633 6.159 -2.176 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.841 4.221 -0.518 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -10.103 6.019 -1.638 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.667 5.399 -3.218 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.095 3.371 -4.175 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -13.162 2.159 -3.247 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.906 5.187 0.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.584 2.075 -0.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.516 4.593 2.139 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -14.356 3.035 1.645 1.00 0.00 H new ATOM 195 N THR A 13 -8.968 2.030 -1.668 1.00 0.00 N ATOM 196 CA THR A 13 -8.867 0.698 -2.310 1.00 0.00 C ATOM 197 C THR A 13 -10.107 -0.132 -1.977 1.00 0.00 C ATOM 198 O THR A 13 -10.387 -0.402 -0.827 1.00 0.00 O ATOM 199 CB THR A 13 -7.610 -0.024 -1.812 1.00 0.00 C ATOM 200 OG1 THR A 13 -7.892 -1.408 -1.993 1.00 0.00 O ATOM 201 CG2 THR A 13 -7.411 0.154 -0.309 1.00 0.00 C ATOM 0 H THR A 13 -9.409 2.044 -0.748 1.00 0.00 H new ATOM 0 HA THR A 13 -8.802 0.826 -3.391 1.00 0.00 H new ATOM 0 HB THR A 13 -6.734 0.355 -2.338 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.115 -1.939 -1.718 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.510 -0.373 0.004 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.310 1.215 -0.078 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.271 -0.252 0.223 1.00 0.00 H new ATOM 209 N LYS A 14 -10.835 -0.508 -2.990 1.00 0.00 N ATOM 210 CA LYS A 14 -12.058 -1.319 -2.743 1.00 0.00 C ATOM 211 C LYS A 14 -11.671 -2.672 -2.134 1.00 0.00 C ATOM 212 O LYS A 14 -12.466 -3.300 -1.463 1.00 0.00 O ATOM 213 CB LYS A 14 -12.790 -1.536 -4.065 1.00 0.00 C ATOM 214 CG LYS A 14 -13.013 -0.182 -4.741 1.00 0.00 C ATOM 215 CD LYS A 14 -14.148 -0.310 -5.760 1.00 0.00 C ATOM 216 CE LYS A 14 -13.785 -1.386 -6.784 1.00 0.00 C ATOM 217 NZ LYS A 14 -14.404 -1.079 -8.104 1.00 0.00 N ATOM 0 H LYS A 14 -10.639 -0.292 -3.968 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.711 -0.793 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.208 -2.189 -4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.745 -2.031 -3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -13.261 0.574 -3.996 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.099 0.146 -5.236 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -15.078 -0.570 -5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -14.313 0.644 -6.260 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.702 -1.446 -6.889 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.126 -2.360 -6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.148 -1.819 -8.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -15.438 -1.044 -8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.058 -0.159 -8.444 1.00 0.00 H new ATOM 231 N CYS A 15 -10.455 -3.088 -2.388 1.00 0.00 N ATOM 232 CA CYS A 15 -9.986 -4.388 -1.827 1.00 0.00 C ATOM 233 C CYS A 15 -8.560 -4.246 -1.285 1.00 0.00 C ATOM 234 O CYS A 15 -7.600 -4.324 -2.028 1.00 0.00 O ATOM 235 CB CYS A 15 -9.995 -5.444 -2.928 1.00 0.00 C ATOM 236 SG CYS A 15 -8.642 -6.651 -2.926 1.00 0.00 S ATOM 0 H CYS A 15 -9.772 -2.586 -2.956 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.651 -4.685 -1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.936 -5.991 -2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.989 -4.930 -3.889 1.00 0.00 H new ATOM 241 N GLY A 16 -8.449 -4.039 -0.002 1.00 0.00 N ATOM 242 CA GLY A 16 -7.094 -3.901 0.598 1.00 0.00 C ATOM 243 C GLY A 16 -6.506 -5.284 0.883 1.00 0.00 C ATOM 244 O GLY A 16 -6.831 -6.244 0.212 1.00 0.00 O ATOM 0 H GLY A 16 -9.229 -3.960 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.441 -3.352 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.153 -3.324 1.521 1.00 0.00 H new ATOM 248 N GLY A 17 -5.655 -5.358 1.876 1.00 0.00 N ATOM 249 CA GLY A 17 -5.039 -6.676 2.225 1.00 0.00 C ATOM 250 C GLY A 17 -3.536 -6.523 2.462 1.00 0.00 C ATOM 251 O GLY A 17 -3.097 -5.579 3.090 1.00 0.00 O ATOM 0 H GLY A 17 -5.362 -4.571 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.514 -7.080 3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.215 -7.390 1.420 1.00 0.00 H new ATOM 255 N CYS A 18 -2.776 -7.456 1.953 1.00 0.00 N ATOM 256 CA CYS A 18 -1.299 -7.380 2.141 1.00 0.00 C ATOM 257 C CYS A 18 -0.679 -6.492 1.060 1.00 0.00 C ATOM 258 O CYS A 18 -1.370 -5.977 0.203 1.00 0.00 O ATOM 259 CB CYS A 18 -0.706 -8.785 2.044 1.00 0.00 C ATOM 260 SG CYS A 18 -1.748 -10.169 2.563 1.00 0.00 S ATOM 0 H CYS A 18 -3.110 -8.259 1.421 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.083 -6.954 3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.412 -8.955 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.205 -8.807 2.642 1.00 0.00 H new ATOM 265 N GLU A 19 0.613 -6.336 1.121 1.00 0.00 N ATOM 266 CA GLU A 19 1.295 -5.485 0.105 1.00 0.00 C ATOM 267 C GLU A 19 2.695 -6.034 -0.193 1.00 0.00 C ATOM 268 O GLU A 19 2.905 -7.231 -0.202 1.00 0.00 O ATOM 269 CB GLU A 19 1.405 -4.059 0.641 1.00 0.00 C ATOM 270 CG GLU A 19 1.395 -3.081 -0.535 1.00 0.00 C ATOM 271 CD GLU A 19 -0.034 -2.935 -1.061 1.00 0.00 C ATOM 272 OE1 GLU A 19 -0.854 -3.727 -0.626 1.00 0.00 O ATOM 273 OE2 GLU A 19 -0.224 -2.040 -1.867 1.00 0.00 O ATOM 0 H GLU A 19 1.223 -6.756 1.823 1.00 0.00 H new ATOM 0 HA GLU A 19 0.714 -5.490 -0.817 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.575 -3.845 1.315 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.322 -3.944 1.218 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.779 -2.111 -0.219 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.051 -3.441 -1.327 1.00 0.00 H new ATOM 280 N GLY A 20 3.621 -5.148 -0.434 1.00 0.00 N ATOM 281 CA GLY A 20 5.007 -5.603 -0.734 1.00 0.00 C ATOM 282 C GLY A 20 6.029 -4.622 -0.162 1.00 0.00 C ATOM 283 O GLY A 20 5.682 -3.717 0.572 1.00 0.00 O ATOM 0 H GLY A 20 3.480 -4.138 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.170 -6.594 -0.311 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.142 -5.690 -1.812 1.00 0.00 H new ATOM 287 N THR A 21 7.272 -4.824 -0.511 1.00 0.00 N ATOM 288 CA THR A 21 8.338 -3.913 0.000 1.00 0.00 C ATOM 289 C THR A 21 9.363 -3.635 -1.100 1.00 0.00 C ATOM 290 O THR A 21 9.157 -3.983 -2.245 1.00 0.00 O ATOM 291 CB THR A 21 9.032 -4.571 1.194 1.00 0.00 C ATOM 292 OG1 THR A 21 9.578 -5.780 0.676 1.00 0.00 O ATOM 293 CG2 THR A 21 8.028 -5.004 2.258 1.00 0.00 C ATOM 0 H THR A 21 7.594 -5.574 -1.123 1.00 0.00 H new ATOM 0 HA THR A 21 7.888 -2.970 0.309 1.00 0.00 H new ATOM 0 HB THR A 21 9.750 -3.879 1.634 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.045 -6.261 1.391 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.557 -5.467 3.091 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.479 -4.133 2.616 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.329 -5.722 1.828 1.00 0.00 H new ATOM 301 N CYS A 22 10.450 -3.019 -0.729 1.00 0.00 N ATOM 302 CA CYS A 22 11.489 -2.707 -1.747 1.00 0.00 C ATOM 303 C CYS A 22 12.224 -3.988 -2.142 1.00 0.00 C ATOM 304 O CYS A 22 13.225 -3.946 -2.831 1.00 0.00 O ATOM 305 CB CYS A 22 12.481 -1.707 -1.159 1.00 0.00 C ATOM 306 SG CYS A 22 13.174 -0.465 -2.274 1.00 0.00 S ATOM 0 H CYS A 22 10.662 -2.721 0.223 1.00 0.00 H new ATOM 0 HA CYS A 22 11.018 -2.279 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.987 -1.185 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 22 13.308 -2.269 -0.726 1.00 0.00 H new ATOM 311 N ALA A 23 11.704 -5.100 -1.689 1.00 0.00 N ATOM 312 CA ALA A 23 12.347 -6.411 -2.013 1.00 0.00 C ATOM 313 C ALA A 23 11.293 -7.423 -2.490 1.00 0.00 C ATOM 314 O ALA A 23 11.620 -8.407 -3.123 1.00 0.00 O ATOM 315 CB ALA A 23 13.031 -6.943 -0.756 1.00 0.00 C ATOM 0 H ALA A 23 10.866 -5.158 -1.111 1.00 0.00 H new ATOM 0 HA ALA A 23 13.077 -6.269 -2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.505 -7.899 -0.977 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.787 -6.231 -0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.290 -7.078 0.032 1.00 0.00 H new ATOM 321 N GLN A 24 10.053 -7.159 -2.174 1.00 0.00 N ATOM 322 CA GLN A 24 8.971 -8.098 -2.602 1.00 0.00 C ATOM 323 C GLN A 24 7.707 -7.312 -2.962 1.00 0.00 C ATOM 324 O GLN A 24 6.739 -7.320 -2.229 1.00 0.00 O ATOM 325 CB GLN A 24 8.665 -9.062 -1.458 1.00 0.00 C ATOM 326 CG GLN A 24 9.693 -10.194 -1.471 1.00 0.00 C ATOM 327 CD GLN A 24 9.463 -11.101 -0.260 1.00 0.00 C ATOM 328 OE1 GLN A 24 10.067 -10.928 0.780 1.00 0.00 O ATOM 329 NE2 GLN A 24 8.601 -12.074 -0.352 1.00 0.00 N ATOM 0 H GLN A 24 9.743 -6.344 -1.644 1.00 0.00 H new ATOM 0 HA GLN A 24 9.302 -8.656 -3.478 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.697 -8.536 -0.504 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.659 -9.466 -1.566 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.605 -10.770 -2.393 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.703 -9.784 -1.446 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.091 -12.223 -1.223 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.436 -12.686 0.447 1.00 0.00 H new ATOM 338 N LYS A 25 7.750 -6.654 -4.086 1.00 0.00 N ATOM 339 CA LYS A 25 6.568 -5.851 -4.523 1.00 0.00 C ATOM 340 C LYS A 25 5.271 -6.642 -4.294 1.00 0.00 C ATOM 341 O LYS A 25 4.256 -6.075 -3.937 1.00 0.00 O ATOM 342 CB LYS A 25 6.734 -5.520 -6.019 1.00 0.00 C ATOM 343 CG LYS A 25 5.912 -4.254 -6.406 1.00 0.00 C ATOM 344 CD LYS A 25 4.447 -4.617 -6.661 1.00 0.00 C ATOM 345 CE LYS A 25 3.828 -3.592 -7.614 1.00 0.00 C ATOM 346 NZ LYS A 25 4.570 -3.557 -8.906 1.00 0.00 N ATOM 0 H LYS A 25 8.548 -6.635 -4.721 1.00 0.00 H new ATOM 0 HA LYS A 25 6.508 -4.931 -3.942 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.788 -5.356 -6.244 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.407 -6.368 -6.621 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.975 -3.515 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.339 -3.796 -7.298 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.378 -5.617 -7.090 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.896 -4.635 -5.721 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.783 -3.842 -7.796 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.844 -2.604 -7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.909 -3.345 -9.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.304 -2.821 -8.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.016 -4.481 -9.075 1.00 0.00 H new ATOM 360 N ILE A 26 5.336 -7.938 -4.498 1.00 0.00 N ATOM 361 CA ILE A 26 4.116 -8.788 -4.289 1.00 0.00 C ATOM 362 C ILE A 26 4.389 -9.837 -3.204 1.00 0.00 C ATOM 363 O ILE A 26 5.205 -10.720 -3.382 1.00 0.00 O ATOM 364 CB ILE A 26 3.764 -9.502 -5.600 1.00 0.00 C ATOM 365 CG1 ILE A 26 3.533 -8.463 -6.716 1.00 0.00 C ATOM 366 CG2 ILE A 26 2.499 -10.348 -5.398 1.00 0.00 C ATOM 367 CD1 ILE A 26 2.421 -7.470 -6.317 1.00 0.00 C ATOM 0 H ILE A 26 6.172 -8.441 -4.797 1.00 0.00 H new ATOM 0 HA ILE A 26 3.287 -8.153 -3.977 1.00 0.00 H new ATOM 0 HB ILE A 26 4.588 -10.153 -5.891 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.458 -7.921 -6.912 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.259 -8.971 -7.641 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.248 -10.856 -6.329 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.677 -11.088 -4.618 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.672 -9.702 -5.103 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.275 -6.746 -7.119 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.492 -8.014 -6.145 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.710 -6.948 -5.405 1.00 0.00 H new ATOM 379 N VAL A 27 3.698 -9.717 -2.102 1.00 0.00 N ATOM 380 CA VAL A 27 3.901 -10.700 -0.997 1.00 0.00 C ATOM 381 C VAL A 27 2.804 -11.806 -1.071 1.00 0.00 C ATOM 382 O VAL A 27 1.640 -11.491 -1.228 1.00 0.00 O ATOM 383 CB VAL A 27 3.779 -9.959 0.337 1.00 0.00 C ATOM 384 CG1 VAL A 27 2.304 -9.653 0.612 1.00 0.00 C ATOM 385 CG2 VAL A 27 4.326 -10.842 1.460 1.00 0.00 C ATOM 0 H VAL A 27 3.008 -8.988 -1.919 1.00 0.00 H new ATOM 0 HA VAL A 27 4.884 -11.163 -1.087 1.00 0.00 H new ATOM 0 HB VAL A 27 4.347 -9.030 0.291 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.213 -9.125 1.561 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.906 -9.030 -0.189 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.742 -10.586 0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.240 -10.316 2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.754 -11.769 1.505 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.374 -11.071 1.265 1.00 0.00 H new ATOM 395 N PRO A 28 3.180 -13.089 -0.958 1.00 0.00 N ATOM 396 CA PRO A 28 2.185 -14.172 -1.013 1.00 0.00 C ATOM 397 C PRO A 28 1.141 -14.009 0.102 1.00 0.00 C ATOM 398 O PRO A 28 1.460 -13.584 1.195 1.00 0.00 O ATOM 399 CB PRO A 28 2.979 -15.468 -0.809 1.00 0.00 C ATOM 400 CG PRO A 28 4.474 -15.075 -0.619 1.00 0.00 C ATOM 401 CD PRO A 28 4.574 -13.549 -0.779 1.00 0.00 C ATOM 0 HA PRO A 28 1.643 -14.169 -1.958 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.611 -16.010 0.062 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.862 -16.129 -1.668 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.829 -15.382 0.365 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.100 -15.580 -1.355 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.031 -13.090 0.097 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.191 -13.282 -1.637 1.00 0.00 H new ATOM 409 N CYS A 29 -0.082 -14.350 -0.202 1.00 0.00 N ATOM 410 CA CYS A 29 -1.155 -14.222 0.830 1.00 0.00 C ATOM 411 C CYS A 29 -2.398 -15.011 0.402 1.00 0.00 C ATOM 412 O CYS A 29 -2.871 -14.876 -0.708 1.00 0.00 O ATOM 413 CB CYS A 29 -1.519 -12.747 0.995 1.00 0.00 C ATOM 414 SG CYS A 29 -0.602 -11.799 2.234 1.00 0.00 S ATOM 0 H CYS A 29 -0.384 -14.708 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.792 -14.623 1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.387 -12.257 0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.579 -12.687 1.241 1.00 0.00 H new ATOM 419 N THR A 30 -2.900 -15.817 1.299 1.00 0.00 N ATOM 420 CA THR A 30 -4.112 -16.621 0.967 1.00 0.00 C ATOM 421 C THR A 30 -5.377 -15.853 1.362 1.00 0.00 C ATOM 422 O THR A 30 -6.481 -16.294 1.100 1.00 0.00 O ATOM 423 CB THR A 30 -4.059 -17.944 1.734 1.00 0.00 C ATOM 424 OG1 THR A 30 -4.376 -17.595 3.078 1.00 0.00 O ATOM 425 CG2 THR A 30 -2.642 -18.506 1.786 1.00 0.00 C ATOM 0 H THR A 30 -2.528 -15.953 2.239 1.00 0.00 H new ATOM 0 HA THR A 30 -4.135 -16.813 -0.106 1.00 0.00 H new ATOM 0 HB THR A 30 -4.720 -18.673 1.265 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.364 -18.400 3.637 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.643 -19.446 2.338 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.283 -18.682 0.772 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.986 -17.793 2.285 1.00 0.00 H new ATOM 433 N ARG A 31 -5.190 -14.723 1.988 1.00 0.00 N ATOM 434 CA ARG A 31 -6.371 -13.910 2.406 1.00 0.00 C ATOM 435 C ARG A 31 -7.244 -13.583 1.189 1.00 0.00 C ATOM 436 O ARG A 31 -7.152 -14.233 0.166 1.00 0.00 O ATOM 437 CB ARG A 31 -5.880 -12.610 3.044 1.00 0.00 C ATOM 438 CG ARG A 31 -4.932 -12.940 4.203 1.00 0.00 C ATOM 439 CD ARG A 31 -5.695 -13.717 5.284 1.00 0.00 C ATOM 440 NE ARG A 31 -5.599 -15.177 4.994 1.00 0.00 N ATOM 441 CZ ARG A 31 -6.012 -16.035 5.885 1.00 0.00 C ATOM 442 NH1 ARG A 31 -5.548 -15.953 7.103 1.00 0.00 N ATOM 443 NH2 ARG A 31 -6.874 -16.948 5.532 1.00 0.00 N ATOM 0 H ARG A 31 -4.280 -14.329 2.227 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.964 -14.477 3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.366 -11.999 2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.727 -12.027 3.406 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.090 -13.531 3.841 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.520 -12.022 4.622 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.278 -13.501 6.268 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.739 -13.405 5.305 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.214 -15.501 4.107 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.874 -15.226 7.344 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.860 -16.615 7.813 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.215 -16.983 4.571 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.207 -17.627 6.217 1.00 0.00 H new ATOM 457 N GLU A 32 -8.076 -12.579 1.331 1.00 0.00 N ATOM 458 CA GLU A 32 -8.972 -12.189 0.198 1.00 0.00 C ATOM 459 C GLU A 32 -8.829 -10.693 -0.102 1.00 0.00 C ATOM 460 O GLU A 32 -8.163 -10.307 -1.040 1.00 0.00 O ATOM 461 CB GLU A 32 -10.420 -12.494 0.581 1.00 0.00 C ATOM 462 CG GLU A 32 -10.622 -14.011 0.627 1.00 0.00 C ATOM 463 CD GLU A 32 -12.111 -14.318 0.798 1.00 0.00 C ATOM 464 OE1 GLU A 32 -12.821 -14.111 -0.172 1.00 0.00 O ATOM 465 OE2 GLU A 32 -12.454 -14.743 1.888 1.00 0.00 O ATOM 0 H GLU A 32 -8.173 -12.017 2.176 1.00 0.00 H new ATOM 0 HA GLU A 32 -8.693 -12.754 -0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.652 -12.055 1.551 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.102 -12.046 -0.142 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.248 -14.467 -0.290 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -10.053 -14.440 1.452 1.00 0.00 H new ATOM 472 N CYS A 33 -9.458 -9.886 0.706 1.00 0.00 N ATOM 473 CA CYS A 33 -9.376 -8.412 0.479 1.00 0.00 C ATOM 474 C CYS A 33 -9.921 -7.653 1.694 1.00 0.00 C ATOM 475 O CYS A 33 -11.064 -7.822 2.070 1.00 0.00 O ATOM 476 CB CYS A 33 -10.216 -8.052 -0.748 1.00 0.00 C ATOM 477 SG CYS A 33 -9.514 -8.393 -2.382 1.00 0.00 S ATOM 0 H CYS A 33 -10.020 -10.177 1.506 1.00 0.00 H new ATOM 0 HA CYS A 33 -8.334 -8.133 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.164 -8.585 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -10.444 -6.987 -0.697 1.00 0.00 H new ATOM 482 N LYS A 34 -9.095 -6.829 2.285 1.00 0.00 N ATOM 483 CA LYS A 34 -9.571 -6.045 3.463 1.00 0.00 C ATOM 484 C LYS A 34 -10.755 -5.154 3.025 1.00 0.00 C ATOM 485 O LYS A 34 -10.894 -4.857 1.855 1.00 0.00 O ATOM 486 CB LYS A 34 -8.427 -5.162 3.968 1.00 0.00 C ATOM 487 CG LYS A 34 -7.749 -5.841 5.162 1.00 0.00 C ATOM 488 CD LYS A 34 -6.415 -5.143 5.443 1.00 0.00 C ATOM 489 CE LYS A 34 -6.675 -3.667 5.754 1.00 0.00 C ATOM 490 NZ LYS A 34 -5.527 -3.081 6.501 1.00 0.00 N ATOM 0 H LYS A 34 -8.127 -6.666 2.009 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.892 -6.718 4.258 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.703 -4.995 3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.810 -4.184 4.261 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.393 -5.789 6.040 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.584 -6.897 4.950 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.911 -5.621 6.283 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.754 -5.234 4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.832 -3.116 4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.587 -3.568 6.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.867 -2.311 7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.082 -3.816 7.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.829 -2.706 5.827 1.00 0.00 H new ATOM 504 N PRO A 35 -11.590 -4.742 3.967 1.00 0.00 N ATOM 505 CA PRO A 35 -12.737 -3.889 3.631 1.00 0.00 C ATOM 506 C PRO A 35 -12.255 -2.601 2.914 1.00 0.00 C ATOM 507 O PRO A 35 -11.107 -2.225 3.031 1.00 0.00 O ATOM 508 CB PRO A 35 -13.392 -3.544 4.975 1.00 0.00 C ATOM 509 CG PRO A 35 -12.566 -4.257 6.091 1.00 0.00 C ATOM 510 CD PRO A 35 -11.463 -5.076 5.398 1.00 0.00 C ATOM 0 HA PRO A 35 -13.435 -4.387 2.957 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.400 -2.466 5.133 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -14.430 -3.877 4.993 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -12.130 -3.526 6.772 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -13.207 -4.905 6.688 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -10.476 -4.814 5.780 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -11.597 -6.144 5.568 1.00 0.00 H new ATOM 518 N PRO A 36 -13.152 -1.950 2.184 1.00 0.00 N ATOM 519 CA PRO A 36 -12.806 -0.711 1.469 1.00 0.00 C ATOM 520 C PRO A 36 -12.268 0.351 2.435 1.00 0.00 C ATOM 521 O PRO A 36 -12.908 0.681 3.413 1.00 0.00 O ATOM 522 CB PRO A 36 -14.115 -0.228 0.843 1.00 0.00 C ATOM 523 CG PRO A 36 -15.216 -1.264 1.201 1.00 0.00 C ATOM 524 CD PRO A 36 -14.551 -2.384 2.019 1.00 0.00 C ATOM 0 HA PRO A 36 -12.028 -0.886 0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.380 0.759 1.222 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.012 -0.137 -0.238 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -16.014 -0.792 1.775 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.670 -1.668 0.296 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.041 -2.514 2.984 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.610 -3.341 1.500 1.00 0.00 H new ATOM 532 N ARG A 37 -11.105 0.866 2.134 1.00 0.00 N ATOM 533 CA ARG A 37 -10.512 1.913 3.027 1.00 0.00 C ATOM 534 C ARG A 37 -9.214 2.455 2.421 1.00 0.00 C ATOM 535 O ARG A 37 -8.663 1.875 1.506 1.00 0.00 O ATOM 536 CB ARG A 37 -10.202 1.299 4.401 1.00 0.00 C ATOM 537 CG ARG A 37 -10.330 2.380 5.477 1.00 0.00 C ATOM 538 CD ARG A 37 -9.677 1.881 6.768 1.00 0.00 C ATOM 539 NE ARG A 37 -8.346 2.535 6.924 1.00 0.00 N ATOM 540 CZ ARG A 37 -7.869 2.741 8.122 1.00 0.00 C ATOM 541 NH1 ARG A 37 -8.173 1.903 9.075 1.00 0.00 N ATOM 542 NH2 ARG A 37 -7.104 3.780 8.327 1.00 0.00 N ATOM 0 H ARG A 37 -10.544 0.613 1.320 1.00 0.00 H new ATOM 0 HA ARG A 37 -11.228 2.728 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.889 0.479 4.609 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.195 0.881 4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.850 3.300 5.144 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.380 2.613 5.653 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.312 2.111 7.624 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.563 0.797 6.737 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.813 2.819 6.102 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.774 1.103 8.878 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.809 2.048 10.017 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.888 4.414 7.558 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.722 3.957 9.256 1.00 0.00 H new ATOM 556 N CYS A 38 -8.766 3.572 2.928 1.00 0.00 N ATOM 557 CA CYS A 38 -7.487 4.153 2.415 1.00 0.00 C ATOM 558 C CYS A 38 -6.328 3.208 2.745 1.00 0.00 C ATOM 559 O CYS A 38 -6.184 2.775 3.871 1.00 0.00 O ATOM 560 CB CYS A 38 -7.247 5.505 3.084 1.00 0.00 C ATOM 561 SG CYS A 38 -8.036 6.954 2.339 1.00 0.00 S ATOM 0 H CYS A 38 -9.223 4.105 3.668 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.551 4.284 1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.583 5.433 4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.172 5.682 3.109 1.00 0.00 H new ATOM 566 N GLU A 39 -5.521 2.904 1.762 1.00 0.00 N ATOM 567 CA GLU A 39 -4.375 1.980 2.028 1.00 0.00 C ATOM 568 C GLU A 39 -3.378 2.001 0.866 1.00 0.00 C ATOM 569 O GLU A 39 -3.585 2.670 -0.127 1.00 0.00 O ATOM 570 CB GLU A 39 -4.915 0.560 2.206 1.00 0.00 C ATOM 571 CG GLU A 39 -4.200 -0.105 3.386 1.00 0.00 C ATOM 572 CD GLU A 39 -4.470 -1.614 3.364 1.00 0.00 C ATOM 573 OE1 GLU A 39 -5.146 -2.033 2.438 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.984 -2.264 4.276 1.00 0.00 O ATOM 0 H GLU A 39 -5.601 3.247 0.805 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.860 2.307 2.931 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.990 0.586 2.384 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.757 -0.019 1.296 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.128 0.084 3.329 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.550 0.324 4.325 1.00 0.00 H new ATOM 581 N CYS A 40 -2.311 1.261 1.022 1.00 0.00 N ATOM 582 CA CYS A 40 -1.282 1.214 -0.056 1.00 0.00 C ATOM 583 C CYS A 40 -1.842 0.492 -1.285 1.00 0.00 C ATOM 584 O CYS A 40 -2.821 -0.221 -1.191 1.00 0.00 O ATOM 585 CB CYS A 40 -0.058 0.460 0.460 1.00 0.00 C ATOM 586 SG CYS A 40 1.570 1.103 0.004 1.00 0.00 S ATOM 0 H CYS A 40 -2.109 0.691 1.844 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.005 2.230 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.115 0.430 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.124 -0.570 0.108 1.00 0.00 H new ATOM 591 N ILE A 41 -1.207 0.697 -2.410 1.00 0.00 N ATOM 592 CA ILE A 41 -1.686 0.032 -3.660 1.00 0.00 C ATOM 593 C ILE A 41 -0.507 -0.571 -4.426 1.00 0.00 C ATOM 594 O ILE A 41 0.222 0.130 -5.098 1.00 0.00 O ATOM 595 CB ILE A 41 -2.386 1.066 -4.548 1.00 0.00 C ATOM 596 CG1 ILE A 41 -3.470 1.782 -3.738 1.00 0.00 C ATOM 597 CG2 ILE A 41 -3.022 0.354 -5.742 1.00 0.00 C ATOM 598 CD1 ILE A 41 -2.909 3.111 -3.222 1.00 0.00 C ATOM 0 H ILE A 41 -0.385 1.291 -2.518 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.381 -0.764 -3.392 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.661 1.798 -4.904 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.348 1.959 -4.358 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.790 1.159 -2.903 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.522 1.085 -6.378 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.248 -0.157 -6.315 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.750 -0.375 -5.386 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.674 3.629 -2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.043 2.919 -2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.610 3.732 -4.066 1.00 0.00 H new ATOM 610 N ALA A 42 -0.342 -1.857 -4.311 1.00 0.00 N ATOM 611 CA ALA A 42 0.777 -2.509 -5.045 1.00 0.00 C ATOM 612 C ALA A 42 0.575 -2.318 -6.548 1.00 0.00 C ATOM 613 O ALA A 42 1.496 -1.993 -7.270 1.00 0.00 O ATOM 614 CB ALA A 42 0.798 -4.004 -4.718 1.00 0.00 C ATOM 0 H ALA A 42 -0.924 -2.478 -3.749 1.00 0.00 H new ATOM 0 HA ALA A 42 1.723 -2.059 -4.744 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.617 -4.482 -5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 42 0.939 -4.140 -3.646 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -0.147 -4.456 -5.020 1.00 0.00 H new ATOM 620 N SER A 43 -0.643 -2.503 -6.981 1.00 0.00 N ATOM 621 CA SER A 43 -0.943 -2.351 -8.432 1.00 0.00 C ATOM 622 C SER A 43 -0.438 -1.001 -8.946 1.00 0.00 C ATOM 623 O SER A 43 -0.384 -0.776 -10.138 1.00 0.00 O ATOM 624 CB SER A 43 -2.453 -2.441 -8.640 1.00 0.00 C ATOM 625 OG SER A 43 -2.870 -1.087 -8.737 1.00 0.00 O ATOM 0 H SER A 43 -1.440 -2.752 -6.395 1.00 0.00 H new ATOM 0 HA SER A 43 -0.440 -3.144 -8.984 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.698 -2.999 -9.543 1.00 0.00 H new ATOM 0 HB3 SER A 43 -2.940 -2.950 -7.808 1.00 0.00 H new ATOM 0 HG SER A 43 -3.840 -1.052 -8.875 1.00 0.00 H new ATOM 631 N ALA A 44 -0.076 -0.132 -8.036 1.00 0.00 N ATOM 632 CA ALA A 44 0.428 1.207 -8.464 1.00 0.00 C ATOM 633 C ALA A 44 1.951 1.222 -8.400 1.00 0.00 C ATOM 634 O ALA A 44 2.608 1.654 -9.329 1.00 0.00 O ATOM 635 CB ALA A 44 -0.137 2.281 -7.540 1.00 0.00 C ATOM 0 H ALA A 44 -0.107 -0.289 -7.029 1.00 0.00 H new ATOM 0 HA ALA A 44 0.109 1.407 -9.487 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.230 3.259 -7.851 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.226 2.269 -7.591 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.180 2.084 -6.516 1.00 0.00 H new ATOM 641 N GLY A 45 2.482 0.746 -7.300 1.00 0.00 N ATOM 642 CA GLY A 45 3.969 0.710 -7.156 1.00 0.00 C ATOM 643 C GLY A 45 4.415 1.245 -5.791 1.00 0.00 C ATOM 644 O GLY A 45 5.547 1.652 -5.630 1.00 0.00 O ATOM 0 H GLY A 45 1.956 0.385 -6.504 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.323 -0.314 -7.280 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.427 1.303 -7.948 1.00 0.00 H new ATOM 648 N PHE A 46 3.526 1.237 -4.834 1.00 0.00 N ATOM 649 CA PHE A 46 3.929 1.747 -3.483 1.00 0.00 C ATOM 650 C PHE A 46 4.502 0.610 -2.631 1.00 0.00 C ATOM 651 O PHE A 46 3.850 -0.391 -2.413 1.00 0.00 O ATOM 652 CB PHE A 46 2.718 2.342 -2.768 1.00 0.00 C ATOM 653 CG PHE A 46 2.131 3.470 -3.610 1.00 0.00 C ATOM 654 CD1 PHE A 46 2.753 4.705 -3.673 1.00 0.00 C ATOM 655 CD2 PHE A 46 0.967 3.271 -4.316 1.00 0.00 C ATOM 656 CE1 PHE A 46 2.213 5.719 -4.437 1.00 0.00 C ATOM 657 CE2 PHE A 46 0.426 4.283 -5.081 1.00 0.00 C ATOM 658 CZ PHE A 46 1.051 5.507 -5.140 1.00 0.00 C ATOM 0 H PHE A 46 2.564 0.910 -4.919 1.00 0.00 H new ATOM 0 HA PHE A 46 4.691 2.514 -3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.966 1.571 -2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.011 2.720 -1.788 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.666 4.876 -3.121 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.472 2.312 -4.271 1.00 0.00 H new ATOM 0 HE1 PHE A 46 2.704 6.680 -4.483 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.487 4.115 -5.633 1.00 0.00 H new ATOM 0 HZ PHE A 46 0.629 6.301 -5.738 1.00 0.00 H new ATOM 668 N VAL A 47 5.714 0.795 -2.170 1.00 0.00 N ATOM 669 CA VAL A 47 6.351 -0.262 -1.322 1.00 0.00 C ATOM 670 C VAL A 47 6.325 0.162 0.142 1.00 0.00 C ATOM 671 O VAL A 47 6.262 1.336 0.447 1.00 0.00 O ATOM 672 CB VAL A 47 7.797 -0.461 -1.762 1.00 0.00 C ATOM 673 CG1 VAL A 47 7.819 -0.927 -3.210 1.00 0.00 C ATOM 674 CG2 VAL A 47 8.551 0.861 -1.651 1.00 0.00 C ATOM 0 H VAL A 47 6.286 1.622 -2.341 1.00 0.00 H new ATOM 0 HA VAL A 47 5.798 -1.194 -1.437 1.00 0.00 H new ATOM 0 HB VAL A 47 8.272 -1.207 -1.124 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.851 -1.071 -3.530 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.277 -1.869 -3.297 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.345 -0.176 -3.841 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.585 0.718 -1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.077 1.605 -2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.531 1.206 -0.617 1.00 0.00 H new ATOM 684 N ARG A 48 6.377 -0.802 1.019 1.00 0.00 N ATOM 685 CA ARG A 48 6.356 -0.466 2.467 1.00 0.00 C ATOM 686 C ARG A 48 7.782 -0.431 3.029 1.00 0.00 C ATOM 687 O ARG A 48 8.422 -1.455 3.164 1.00 0.00 O ATOM 688 CB ARG A 48 5.546 -1.521 3.214 1.00 0.00 C ATOM 689 CG ARG A 48 4.067 -1.141 3.172 1.00 0.00 C ATOM 690 CD ARG A 48 3.257 -2.219 3.893 1.00 0.00 C ATOM 691 NE ARG A 48 1.966 -1.634 4.346 1.00 0.00 N ATOM 692 CZ ARG A 48 1.652 -1.675 5.613 1.00 0.00 C ATOM 693 NH1 ARG A 48 2.345 -0.960 6.456 1.00 0.00 N ATOM 694 NH2 ARG A 48 0.660 -2.432 5.992 1.00 0.00 N ATOM 0 H ARG A 48 6.432 -1.796 0.798 1.00 0.00 H new ATOM 0 HA ARG A 48 5.902 0.517 2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 48 5.695 -2.500 2.760 1.00 0.00 H new ATOM 0 HB3 ARG A 48 5.886 -1.594 4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.913 -0.173 3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.732 -1.045 2.139 1.00 0.00 H new ATOM 0 HD2 ARG A 48 3.075 -3.062 3.226 1.00 0.00 H new ATOM 0 HD3 ARG A 48 3.816 -2.603 4.746 1.00 0.00 H new ATOM 0 HE ARG A 48 1.332 -1.205 3.673 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.116 -0.383 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.115 -0.978 7.450 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.144 -2.979 5.303 1.00 0.00 H new ATOM 0 HH22 ARG A 48 0.400 -2.477 6.977 1.00 0.00 H new ATOM 708 N ASP A 49 8.250 0.748 3.343 1.00 0.00 N ATOM 709 CA ASP A 49 9.623 0.858 3.910 1.00 0.00 C ATOM 710 C ASP A 49 9.737 -0.045 5.134 1.00 0.00 C ATOM 711 O ASP A 49 8.743 -0.377 5.747 1.00 0.00 O ATOM 712 CB ASP A 49 9.887 2.303 4.323 1.00 0.00 C ATOM 713 CG ASP A 49 11.395 2.537 4.408 1.00 0.00 C ATOM 714 OD1 ASP A 49 11.949 2.137 5.420 1.00 0.00 O ATOM 715 OD2 ASP A 49 11.911 3.103 3.457 1.00 0.00 O ATOM 0 H ASP A 49 7.747 1.629 3.233 1.00 0.00 H new ATOM 0 HA ASP A 49 10.353 0.554 3.160 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.442 2.987 3.601 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.421 2.509 5.286 1.00 0.00 H new ATOM 720 N ALA A 50 10.944 -0.416 5.469 1.00 0.00 N ATOM 721 CA ALA A 50 11.142 -1.308 6.649 1.00 0.00 C ATOM 722 C ALA A 50 10.341 -0.792 7.846 1.00 0.00 C ATOM 723 O ALA A 50 9.923 -1.557 8.693 1.00 0.00 O ATOM 724 CB ALA A 50 12.627 -1.338 7.007 1.00 0.00 C ATOM 0 H ALA A 50 11.797 -0.142 4.980 1.00 0.00 H new ATOM 0 HA ALA A 50 10.796 -2.311 6.401 1.00 0.00 H new ATOM 0 HB1 ALA A 50 12.781 -1.988 7.869 1.00 0.00 H new ATOM 0 HB2 ALA A 50 13.198 -1.718 6.160 1.00 0.00 H new ATOM 0 HB3 ALA A 50 12.964 -0.330 7.248 1.00 0.00 H new ATOM 730 N GLN A 51 10.144 0.493 7.890 1.00 0.00 N ATOM 731 CA GLN A 51 9.371 1.077 9.028 1.00 0.00 C ATOM 732 C GLN A 51 7.872 0.978 8.741 1.00 0.00 C ATOM 733 O GLN A 51 7.073 1.664 9.346 1.00 0.00 O ATOM 734 CB GLN A 51 9.764 2.543 9.202 1.00 0.00 C ATOM 735 CG GLN A 51 11.169 2.620 9.801 1.00 0.00 C ATOM 736 CD GLN A 51 11.748 4.015 9.558 1.00 0.00 C ATOM 737 OE1 GLN A 51 11.650 4.894 10.391 1.00 0.00 O ATOM 738 NE2 GLN A 51 12.358 4.261 8.431 1.00 0.00 N ATOM 0 H GLN A 51 10.479 1.162 7.197 1.00 0.00 H new ATOM 0 HA GLN A 51 9.596 0.526 9.941 1.00 0.00 H new ATOM 0 HB2 GLN A 51 9.737 3.056 8.240 1.00 0.00 H new ATOM 0 HB3 GLN A 51 9.050 3.048 9.853 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.133 2.410 10.870 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.811 1.864 9.349 1.00 0.00 H new ATOM 0 HE21 GLN A 51 12.444 3.528 7.727 1.00 0.00 H new ATOM 0 HE22 GLN A 51 12.749 5.186 8.254 1.00 0.00 H new ATOM 747 N GLY A 52 7.527 0.110 7.835 1.00 0.00 N ATOM 748 CA GLY A 52 6.092 -0.046 7.476 1.00 0.00 C ATOM 749 C GLY A 52 5.547 1.259 6.892 1.00 0.00 C ATOM 750 O GLY A 52 4.427 1.640 7.171 1.00 0.00 O ATOM 0 H GLY A 52 8.173 -0.496 7.329 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.977 -0.853 6.752 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.517 -0.325 8.359 1.00 0.00 H new ATOM 754 N ASN A 53 6.349 1.917 6.085 1.00 0.00 N ATOM 755 CA ASN A 53 5.882 3.212 5.476 1.00 0.00 C ATOM 756 C ASN A 53 5.515 3.020 4.003 1.00 0.00 C ATOM 757 O ASN A 53 6.356 2.712 3.187 1.00 0.00 O ATOM 758 CB ASN A 53 6.988 4.259 5.571 1.00 0.00 C ATOM 759 CG ASN A 53 7.591 4.247 6.976 1.00 0.00 C ATOM 760 OD1 ASN A 53 6.978 3.596 7.922 1.00 0.00 O flip ATOM 761 ND2 ASN A 53 8.625 4.833 7.223 1.00 0.00 N flip ATOM 0 H ASN A 53 7.290 1.623 5.824 1.00 0.00 H new ATOM 0 HA ASN A 53 5.001 3.544 6.025 1.00 0.00 H new ATOM 0 HB2 ASN A 53 7.762 4.053 4.831 1.00 0.00 H new ATOM 0 HB3 ASN A 53 6.587 5.247 5.346 1.00 0.00 H new ATOM 0 HD21 ASN A 53 9.110 5.345 6.486 1.00 0.00 H new ATOM 0 HD22 ASN A 53 9.009 4.814 8.168 1.00 0.00 H new ATOM 768 N CYS A 54 4.268 3.222 3.695 1.00 0.00 N ATOM 769 CA CYS A 54 3.831 3.057 2.278 1.00 0.00 C ATOM 770 C CYS A 54 4.343 4.235 1.440 1.00 0.00 C ATOM 771 O CYS A 54 3.853 5.341 1.557 1.00 0.00 O ATOM 772 CB CYS A 54 2.304 3.016 2.229 1.00 0.00 C ATOM 773 SG CYS A 54 1.522 3.032 0.597 1.00 0.00 S ATOM 0 H CYS A 54 3.536 3.492 4.353 1.00 0.00 H new ATOM 0 HA CYS A 54 4.236 2.129 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.974 2.118 2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.926 3.869 2.792 1.00 0.00 H new ATOM 778 N ILE A 55 5.322 3.972 0.614 1.00 0.00 N ATOM 779 CA ILE A 55 5.885 5.072 -0.228 1.00 0.00 C ATOM 780 C ILE A 55 6.273 4.547 -1.615 1.00 0.00 C ATOM 781 O ILE A 55 6.512 3.372 -1.794 1.00 0.00 O ATOM 782 CB ILE A 55 7.126 5.633 0.465 1.00 0.00 C ATOM 783 CG1 ILE A 55 8.167 4.516 0.607 1.00 0.00 C ATOM 784 CG2 ILE A 55 6.739 6.145 1.852 1.00 0.00 C ATOM 785 CD1 ILE A 55 9.307 4.999 1.508 1.00 0.00 C ATOM 0 H ILE A 55 5.752 3.056 0.486 1.00 0.00 H new ATOM 0 HA ILE A 55 5.131 5.850 -0.350 1.00 0.00 H new ATOM 0 HB ILE A 55 7.542 6.451 -0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 55 7.705 3.625 1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 55 8.555 4.238 -0.373 1.00 0.00 H new ATOM 0 HG21 ILE A 55 7.621 6.546 2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 55 5.989 6.930 1.754 1.00 0.00 H new ATOM 0 HG23 ILE A 55 6.331 5.324 2.442 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.049 4.208 1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 55 9.774 5.878 1.064 1.00 0.00 H new ATOM 0 HD13 ILE A 55 8.911 5.255 2.490 1.00 0.00 H new ATOM 797 N LYS A 56 6.323 5.439 -2.569 1.00 0.00 N ATOM 798 CA LYS A 56 6.700 5.021 -3.954 1.00 0.00 C ATOM 799 C LYS A 56 7.933 4.110 -3.928 1.00 0.00 C ATOM 800 O LYS A 56 8.719 4.142 -3.003 1.00 0.00 O ATOM 801 CB LYS A 56 7.026 6.263 -4.786 1.00 0.00 C ATOM 802 CG LYS A 56 5.731 7.004 -5.125 1.00 0.00 C ATOM 803 CD LYS A 56 5.176 6.477 -6.454 1.00 0.00 C ATOM 804 CE LYS A 56 3.898 7.242 -6.806 1.00 0.00 C ATOM 805 NZ LYS A 56 4.008 7.842 -8.166 1.00 0.00 N ATOM 0 H LYS A 56 6.121 6.432 -2.452 1.00 0.00 H new ATOM 0 HA LYS A 56 5.863 4.477 -4.391 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.698 6.918 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.543 5.975 -5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.999 6.862 -4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.920 8.075 -5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.916 6.599 -7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.966 5.410 -6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.042 6.569 -6.767 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.721 8.026 -6.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.133 8.358 -8.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.813 8.500 -8.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.155 7.088 -8.867 1.00 0.00 H new ATOM 819 N PHE A 57 8.073 3.318 -4.958 1.00 0.00 N ATOM 820 CA PHE A 57 9.249 2.403 -5.039 1.00 0.00 C ATOM 821 C PHE A 57 10.540 3.219 -5.171 1.00 0.00 C ATOM 822 O PHE A 57 11.582 2.824 -4.693 1.00 0.00 O ATOM 823 CB PHE A 57 9.091 1.516 -6.275 1.00 0.00 C ATOM 824 CG PHE A 57 9.458 0.069 -5.935 1.00 0.00 C ATOM 825 CD1 PHE A 57 10.698 -0.238 -5.404 1.00 0.00 C ATOM 826 CD2 PHE A 57 8.551 -0.956 -6.158 1.00 0.00 C ATOM 827 CE1 PHE A 57 11.025 -1.543 -5.102 1.00 0.00 C ATOM 828 CE2 PHE A 57 8.882 -2.259 -5.855 1.00 0.00 C ATOM 829 CZ PHE A 57 10.118 -2.553 -5.327 1.00 0.00 C ATOM 0 H PHE A 57 7.426 3.265 -5.745 1.00 0.00 H new ATOM 0 HA PHE A 57 9.302 1.795 -4.136 1.00 0.00 H new ATOM 0 HB2 PHE A 57 8.064 1.563 -6.637 1.00 0.00 H new ATOM 0 HB3 PHE A 57 9.730 1.882 -7.079 1.00 0.00 H new ATOM 0 HD1 PHE A 57 11.415 0.550 -5.225 1.00 0.00 H new ATOM 0 HD2 PHE A 57 7.579 -0.732 -6.572 1.00 0.00 H new ATOM 0 HE1 PHE A 57 11.996 -1.773 -4.688 1.00 0.00 H new ATOM 0 HE2 PHE A 57 8.170 -3.051 -6.032 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.376 -3.575 -5.090 1.00 0.00 H new ATOM 839 N GLU A 58 10.434 4.349 -5.815 1.00 0.00 N ATOM 840 CA GLU A 58 11.642 5.205 -6.007 1.00 0.00 C ATOM 841 C GLU A 58 12.011 5.930 -4.706 1.00 0.00 C ATOM 842 O GLU A 58 13.163 6.232 -4.470 1.00 0.00 O ATOM 843 CB GLU A 58 11.351 6.235 -7.096 1.00 0.00 C ATOM 844 CG GLU A 58 11.493 5.569 -8.465 1.00 0.00 C ATOM 845 CD GLU A 58 12.902 5.822 -9.003 1.00 0.00 C ATOM 846 OE1 GLU A 58 13.079 6.883 -9.579 1.00 0.00 O ATOM 847 OE2 GLU A 58 13.722 4.940 -8.810 1.00 0.00 O ATOM 0 H GLU A 58 9.570 4.716 -6.215 1.00 0.00 H new ATOM 0 HA GLU A 58 12.480 4.572 -6.298 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.345 6.636 -6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.041 7.075 -7.013 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.309 4.498 -8.383 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.750 5.968 -9.156 1.00 0.00 H new ATOM 854 N ASP A 59 11.029 6.193 -3.890 1.00 0.00 N ATOM 855 CA ASP A 59 11.320 6.900 -2.606 1.00 0.00 C ATOM 856 C ASP A 59 12.037 5.955 -1.640 1.00 0.00 C ATOM 857 O ASP A 59 12.215 6.265 -0.477 1.00 0.00 O ATOM 858 CB ASP A 59 10.007 7.367 -1.980 1.00 0.00 C ATOM 859 CG ASP A 59 9.612 8.718 -2.581 1.00 0.00 C ATOM 860 OD1 ASP A 59 10.472 9.584 -2.576 1.00 0.00 O ATOM 861 OD2 ASP A 59 8.475 8.809 -3.010 1.00 0.00 O ATOM 0 H ASP A 59 10.050 5.954 -4.050 1.00 0.00 H new ATOM 0 HA ASP A 59 11.961 7.759 -2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 59 9.223 6.632 -2.162 1.00 0.00 H new ATOM 0 HB3 ASP A 59 10.117 7.455 -0.899 1.00 0.00 H new ATOM 866 N CYS A 60 12.436 4.821 -2.143 1.00 0.00 N ATOM 867 CA CYS A 60 13.143 3.836 -1.272 1.00 0.00 C ATOM 868 C CYS A 60 14.512 4.404 -0.833 1.00 0.00 C ATOM 869 O CYS A 60 15.042 5.293 -1.469 1.00 0.00 O ATOM 870 CB CYS A 60 13.351 2.549 -2.068 1.00 0.00 C ATOM 871 SG CYS A 60 12.165 1.214 -1.795 1.00 0.00 S ATOM 0 H CYS A 60 12.305 4.533 -3.113 1.00 0.00 H new ATOM 0 HA CYS A 60 12.548 3.635 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 60 13.339 2.801 -3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.347 2.168 -1.842 1.00 0.00 H new