USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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 ASN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= -0.0285 (180deg=-0.235) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 1.12 K(o=1.1,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -5.944 -4.805 0.516 1.00 0.00 N ATOM 40 CA VAL A 4 -5.674 -4.165 1.790 1.00 0.00 C ATOM 41 C VAL A 4 -6.620 -2.989 1.983 1.00 0.00 C ATOM 42 O VAL A 4 -6.910 -2.253 1.036 1.00 0.00 O ATOM 43 CB VAL A 4 -4.217 -3.669 1.868 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.893 -3.160 3.261 1.00 0.00 C ATOM 45 CG2 VAL A 4 -3.248 -4.764 1.473 1.00 0.00 C ATOM 0 HA VAL A 4 -5.829 -4.901 2.579 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.110 -2.844 1.163 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.859 -2.815 3.291 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.558 -2.333 3.510 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.028 -3.965 3.983 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.227 -4.387 1.537 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.364 -5.613 2.147 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.454 -5.081 0.451 1.00 0.00 H new ATOM 55 N GLU A 5 -7.100 -2.832 3.208 1.00 0.00 N ATOM 56 CA GLU A 5 -8.073 -1.801 3.542 1.00 0.00 C ATOM 57 C GLU A 5 -7.439 -0.414 3.484 1.00 0.00 C ATOM 58 O GLU A 5 -6.215 -0.277 3.516 1.00 0.00 O ATOM 59 CB GLU A 5 -8.628 -2.060 4.941 1.00 0.00 C ATOM 60 CG GLU A 5 -9.292 -3.417 5.096 1.00 0.00 C ATOM 61 CD GLU A 5 -9.481 -3.801 6.545 1.00 0.00 C ATOM 62 OE1 GLU A 5 -8.496 -4.246 7.175 1.00 0.00 O ATOM 63 OE2 GLU A 5 -10.607 -3.658 7.062 1.00 0.00 O ATOM 0 H GLU A 5 -6.826 -3.415 3.999 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.882 -1.836 2.813 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.817 -1.978 5.664 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.352 -1.282 5.184 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.261 -3.404 4.597 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.687 -4.174 4.598 1.00 0.00 H new ATOM 70 N ASN A 6 -8.284 0.607 3.421 1.00 0.00 N ATOM 71 CA ASN A 6 -7.823 1.985 3.284 1.00 0.00 C ATOM 72 C ASN A 6 -7.006 2.407 4.492 1.00 0.00 C ATOM 73 O ASN A 6 -7.451 2.277 5.634 1.00 0.00 O ATOM 74 CB ASN A 6 -9.003 2.939 3.095 1.00 0.00 C ATOM 75 CG ASN A 6 -9.721 2.727 1.776 1.00 0.00 C ATOM 76 OD1 ASN A 6 -9.123 2.289 0.797 1.00 0.00 O ATOM 77 ND2 ASN A 6 -11.003 3.053 1.735 1.00 0.00 N ATOM 0 H ASN A 6 -9.298 0.507 3.463 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.188 2.034 2.399 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.709 2.804 3.914 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.646 3.967 3.148 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.530 2.943 0.868 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.464 3.414 2.570 1.00 0.00 H new ATOM 84 N GLY A 7 -5.809 2.908 4.234 1.00 0.00 N ATOM 85 CA GLY A 7 -4.912 3.285 5.307 1.00 0.00 C ATOM 86 C GLY A 7 -4.034 2.133 5.744 1.00 0.00 C ATOM 87 O GLY A 7 -3.158 2.299 6.592 1.00 0.00 O ATOM 0 H GLY A 7 -5.440 3.061 3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.285 4.115 4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.494 3.640 6.158 1.00 0.00 H new ATOM 91 N GLY A 8 -4.266 0.963 5.159 1.00 0.00 N ATOM 92 CA GLY A 8 -3.459 -0.199 5.466 1.00 0.00 C ATOM 93 C GLY A 8 -2.040 -0.034 4.977 1.00 0.00 C ATOM 94 O GLY A 8 -1.790 0.716 4.031 1.00 0.00 O ATOM 0 H GLY A 8 -5.004 0.800 4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.456 -0.367 6.543 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.902 -1.083 5.007 1.00 0.00 H new ATOM 98 N PHE A 9 -1.108 -0.716 5.620 1.00 0.00 N ATOM 99 CA PHE A 9 0.291 -0.594 5.262 1.00 0.00 C ATOM 100 C PHE A 9 0.663 -1.592 4.175 1.00 0.00 C ATOM 101 O PHE A 9 0.572 -2.808 4.368 1.00 0.00 O ATOM 102 CB PHE A 9 1.182 -0.801 6.488 1.00 0.00 C ATOM 103 CG PHE A 9 2.637 -0.508 6.231 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.134 0.777 6.382 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.505 -1.513 5.833 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.468 1.051 6.140 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.837 -1.244 5.589 1.00 0.00 C ATOM 108 CZ PHE A 9 5.320 0.040 5.743 1.00 0.00 C ATOM 0 H PHE A 9 -1.296 -1.358 6.390 1.00 0.00 H new ATOM 0 HA PHE A 9 0.450 0.413 4.877 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.828 -0.161 7.296 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.082 -1.831 6.830 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.473 1.573 6.692 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.134 -2.520 5.712 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.843 2.056 6.262 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.500 -2.037 5.278 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.362 0.253 5.553 1.00 0.00 H new ATOM 118 N CYS A 10 1.072 -1.071 3.036 1.00 0.00 N ATOM 119 CA CYS A 10 1.594 -1.894 1.961 1.00 0.00 C ATOM 120 C CYS A 10 3.075 -1.603 1.774 1.00 0.00 C ATOM 121 O CYS A 10 3.483 -0.445 1.731 1.00 0.00 O ATOM 122 CB CYS A 10 0.834 -1.627 0.659 1.00 0.00 C ATOM 123 SG CYS A 10 0.618 0.145 0.276 1.00 0.00 S ATOM 0 H CYS A 10 1.053 -0.072 2.829 1.00 0.00 H new ATOM 0 HA CYS A 10 1.462 -2.944 2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.365 -2.104 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.147 -2.097 0.720 1.00 0.00 H new ATOM 128 N PRO A 11 3.912 -2.646 1.710 1.00 0.00 N ATOM 129 CA PRO A 11 5.341 -2.487 1.442 1.00 0.00 C ATOM 130 C PRO A 11 5.577 -1.867 0.071 1.00 0.00 C ATOM 131 O PRO A 11 4.687 -1.878 -0.781 1.00 0.00 O ATOM 132 CB PRO A 11 5.888 -3.915 1.499 1.00 0.00 C ATOM 133 CG PRO A 11 4.698 -4.789 1.284 1.00 0.00 C ATOM 134 CD PRO A 11 3.539 -4.055 1.897 1.00 0.00 C ATOM 0 HA PRO A 11 5.828 -1.821 2.155 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.644 -4.080 0.731 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.360 -4.119 2.460 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.530 -4.968 0.222 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.837 -5.763 1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.599 -4.294 1.399 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.414 -4.304 2.951 1.00 0.00 H new ATOM 142 N ASP A 12 6.777 -1.335 -0.123 1.00 0.00 N ATOM 143 CA ASP A 12 7.111 -0.572 -1.323 1.00 0.00 C ATOM 144 C ASP A 12 6.743 -1.337 -2.597 1.00 0.00 C ATOM 145 O ASP A 12 7.201 -2.466 -2.808 1.00 0.00 O ATOM 146 CB ASP A 12 8.598 -0.232 -1.333 1.00 0.00 C ATOM 147 CG ASP A 12 8.986 0.633 -2.515 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.201 0.090 -3.612 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.091 1.865 -2.347 1.00 0.00 O ATOM 0 H ASP A 12 7.545 -1.419 0.543 1.00 0.00 H new ATOM 0 HA ASP A 12 6.528 0.349 -1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.856 0.284 -0.408 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.178 -1.154 -1.355 1.00 0.00 H new ATOM 154 N PRO A 13 5.904 -0.722 -3.457 1.00 0.00 N ATOM 155 CA PRO A 13 5.390 -1.356 -4.681 1.00 0.00 C ATOM 156 C PRO A 13 6.477 -1.818 -5.644 1.00 0.00 C ATOM 157 O PRO A 13 6.234 -2.667 -6.499 1.00 0.00 O ATOM 158 CB PRO A 13 4.559 -0.255 -5.342 1.00 0.00 C ATOM 159 CG PRO A 13 4.198 0.663 -4.234 1.00 0.00 C ATOM 160 CD PRO A 13 5.367 0.642 -3.292 1.00 0.00 C ATOM 0 HA PRO A 13 4.835 -2.261 -4.433 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.129 0.262 -6.114 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.670 -0.664 -5.822 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.012 1.671 -4.605 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.287 0.334 -3.734 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.106 1.400 -3.550 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.060 0.833 -2.264 1.00 0.00 H new ATOM 168 N GLU A 14 7.667 -1.259 -5.524 1.00 0.00 N ATOM 169 CA GLU A 14 8.756 -1.633 -6.414 1.00 0.00 C ATOM 170 C GLU A 14 9.407 -2.933 -5.950 1.00 0.00 C ATOM 171 O GLU A 14 9.984 -3.670 -6.749 1.00 0.00 O ATOM 172 CB GLU A 14 9.806 -0.522 -6.500 1.00 0.00 C ATOM 173 CG GLU A 14 9.259 0.817 -6.966 1.00 0.00 C ATOM 174 CD GLU A 14 8.411 0.700 -8.214 1.00 0.00 C ATOM 175 OE1 GLU A 14 8.973 0.456 -9.299 1.00 0.00 O ATOM 176 OE2 GLU A 14 7.172 0.850 -8.117 1.00 0.00 O ATOM 0 H GLU A 14 7.905 -0.552 -4.828 1.00 0.00 H new ATOM 0 HA GLU A 14 8.335 -1.784 -7.408 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.264 -0.393 -5.519 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.596 -0.836 -7.182 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.663 1.259 -6.167 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.089 1.497 -7.158 1.00 0.00 H new ATOM 183 N LYS A 15 9.308 -3.213 -4.656 1.00 0.00 N ATOM 184 CA LYS A 15 9.915 -4.412 -4.091 1.00 0.00 C ATOM 185 C LYS A 15 8.904 -5.553 -3.983 1.00 0.00 C ATOM 186 O LYS A 15 9.207 -6.688 -4.354 1.00 0.00 O ATOM 187 CB LYS A 15 10.520 -4.133 -2.703 1.00 0.00 C ATOM 188 CG LYS A 15 11.828 -3.333 -2.701 1.00 0.00 C ATOM 189 CD LYS A 15 11.651 -1.924 -3.245 1.00 0.00 C ATOM 190 CE LYS A 15 12.929 -1.106 -3.108 1.00 0.00 C ATOM 191 NZ LYS A 15 13.271 -0.842 -1.684 1.00 0.00 N ATOM 0 H LYS A 15 8.815 -2.629 -3.981 1.00 0.00 H new ATOM 0 HA LYS A 15 10.712 -4.711 -4.771 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.784 -3.594 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.697 -5.086 -2.205 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.216 -3.280 -1.684 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.572 -3.859 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.360 -1.972 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.841 -1.426 -2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.752 -1.637 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.812 -0.159 -3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.996 -0.098 -1.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.419 -0.531 -1.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.637 -1.712 -1.248 1.00 0.00 H new ATOM 205 N MET A 16 7.707 -5.260 -3.480 1.00 0.00 N ATOM 206 CA MET A 16 6.707 -6.307 -3.254 1.00 0.00 C ATOM 207 C MET A 16 5.556 -6.232 -4.252 1.00 0.00 C ATOM 208 O MET A 16 4.735 -7.150 -4.330 1.00 0.00 O ATOM 209 CB MET A 16 6.146 -6.234 -1.828 1.00 0.00 C ATOM 210 CG MET A 16 7.113 -6.705 -0.751 1.00 0.00 C ATOM 211 SD MET A 16 8.449 -5.536 -0.436 1.00 0.00 S ATOM 212 CE MET A 16 9.350 -6.404 0.845 1.00 0.00 C ATOM 0 H MET A 16 7.406 -4.320 -3.223 1.00 0.00 H new ATOM 0 HA MET A 16 7.220 -7.258 -3.396 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.857 -5.205 -1.616 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.239 -6.837 -1.775 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.562 -6.875 0.174 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.540 -7.663 -1.048 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.211 -5.810 1.151 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.698 -6.566 1.703 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.691 -7.366 0.462 1.00 0.00 H new ATOM 222 N GLY A 17 5.496 -5.157 -5.016 1.00 0.00 N ATOM 223 CA GLY A 17 4.390 -4.970 -5.933 1.00 0.00 C ATOM 224 C GLY A 17 3.296 -4.119 -5.328 1.00 0.00 C ATOM 225 O GLY A 17 3.288 -3.877 -4.120 1.00 0.00 O ATOM 0 H GLY A 17 6.190 -4.410 -5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.752 -4.500 -6.848 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.982 -5.941 -6.213 1.00 0.00 H new ATOM 229 N ASP A 18 2.379 -3.658 -6.161 1.00 0.00 N ATOM 230 CA ASP A 18 1.277 -2.823 -5.701 1.00 0.00 C ATOM 231 C ASP A 18 0.084 -3.686 -5.322 1.00 0.00 C ATOM 232 O ASP A 18 -0.571 -4.277 -6.186 1.00 0.00 O ATOM 233 CB ASP A 18 0.872 -1.821 -6.789 1.00 0.00 C ATOM 234 CG ASP A 18 -0.329 -0.982 -6.395 1.00 0.00 C ATOM 235 OD1 ASP A 18 -1.469 -1.396 -6.682 1.00 0.00 O ATOM 236 OD2 ASP A 18 -0.139 0.103 -5.810 1.00 0.00 O ATOM 0 H ASP A 18 2.374 -3.847 -7.163 1.00 0.00 H new ATOM 0 HA ASP A 18 1.608 -2.271 -4.822 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.715 -1.164 -7.003 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.647 -2.361 -7.709 1.00 0.00 H new ATOM 241 N TRP A 19 -0.195 -3.773 -4.030 1.00 0.00 N ATOM 242 CA TRP A 19 -1.330 -4.538 -3.565 1.00 0.00 C ATOM 243 C TRP A 19 -2.097 -3.762 -2.503 1.00 0.00 C ATOM 244 O TRP A 19 -1.626 -3.552 -1.388 1.00 0.00 O ATOM 245 CB TRP A 19 -0.876 -5.907 -3.036 1.00 0.00 C ATOM 246 CG TRP A 19 0.080 -5.852 -1.876 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.306 -5.252 -1.843 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.109 -6.441 -0.583 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.876 -5.408 -0.608 1.00 0.00 N ATOM 250 CE2 TRP A 19 1.032 -6.140 0.183 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.135 -7.190 0.004 1.00 0.00 C ATOM 252 CZ2 TRP A 19 1.174 -6.560 1.502 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -0.989 -7.605 1.312 1.00 0.00 C ATOM 254 CH2 TRP A 19 0.159 -7.289 2.048 1.00 0.00 C ATOM 0 H TRP A 19 0.349 -3.324 -3.293 1.00 0.00 H new ATOM 0 HA TRP A 19 -2.003 -4.710 -4.405 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.757 -6.475 -2.736 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.405 -6.457 -3.851 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.761 -4.730 -2.672 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.783 -5.038 -0.323 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.024 -7.439 -0.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.058 -6.317 2.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -1.774 -8.184 1.776 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.243 -7.630 3.069 1.00 0.00 H new ATOM 265 N CYS A 20 -3.288 -3.348 -2.881 1.00 0.00 N ATOM 266 CA CYS A 20 -4.180 -2.588 -2.030 1.00 0.00 C ATOM 267 C CYS A 20 -5.586 -2.696 -2.580 1.00 0.00 C ATOM 268 O CYS A 20 -5.791 -3.275 -3.646 1.00 0.00 O ATOM 269 CB CYS A 20 -3.772 -1.114 -2.022 1.00 0.00 C ATOM 270 SG CYS A 20 -2.373 -0.710 -0.929 1.00 0.00 S ATOM 0 H CYS A 20 -3.671 -3.534 -3.808 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.130 -2.983 -1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.516 -0.818 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.632 -0.516 -1.722 1.00 0.00 H new ATOM 275 N CYS A 21 -6.558 -2.170 -1.858 1.00 0.00 N ATOM 276 CA CYS A 21 -7.809 -1.843 -2.488 1.00 0.00 C ATOM 277 C CYS A 21 -7.682 -0.420 -2.987 1.00 0.00 C ATOM 278 O CYS A 21 -7.676 0.527 -2.205 1.00 0.00 O ATOM 279 CB CYS A 21 -8.986 -1.983 -1.522 1.00 0.00 C ATOM 280 SG CYS A 21 -10.217 -3.230 -2.034 1.00 0.00 S ATOM 0 H CYS A 21 -6.503 -1.967 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.013 -2.532 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.605 -2.247 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.481 -1.017 -1.425 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.174 -3.281 -1.156 1.00 0.00 H new ATOM 285 N GLY A 22 -7.539 -0.287 -4.287 1.00 0.00 N ATOM 286 CA GLY A 22 -7.291 1.004 -4.879 1.00 0.00 C ATOM 287 C GLY A 22 -5.864 1.117 -5.375 1.00 0.00 C ATOM 288 O GLY A 22 -5.505 0.515 -6.390 1.00 0.00 O ATOM 0 H GLY A 22 -7.591 -1.058 -4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.980 1.165 -5.708 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.486 1.786 -4.146 1.00 0.00 H new ATOM 292 N ARG A 23 -5.054 1.885 -4.659 1.00 0.00 N ATOM 293 CA ARG A 23 -3.638 2.047 -4.986 1.00 0.00 C ATOM 294 C ARG A 23 -2.792 1.998 -3.720 1.00 0.00 C ATOM 295 O ARG A 23 -3.268 2.349 -2.640 1.00 0.00 O ATOM 296 CB ARG A 23 -3.376 3.383 -5.697 1.00 0.00 C ATOM 297 CG ARG A 23 -3.481 3.327 -7.215 1.00 0.00 C ATOM 298 CD ARG A 23 -4.919 3.306 -7.704 1.00 0.00 C ATOM 299 NE ARG A 23 -4.991 3.060 -9.142 1.00 0.00 N ATOM 300 CZ ARG A 23 -6.124 2.837 -9.807 1.00 0.00 C ATOM 301 NH1 ARG A 23 -7.285 2.854 -9.168 1.00 0.00 N ATOM 302 NH2 ARG A 23 -6.091 2.605 -11.112 1.00 0.00 N ATOM 0 H ARG A 23 -5.355 2.412 -3.839 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.365 1.229 -5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.085 4.122 -5.324 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.379 3.733 -5.428 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.969 4.189 -7.642 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.965 2.438 -7.578 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.474 2.532 -7.173 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.397 4.258 -7.472 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.119 3.059 -9.671 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.313 3.038 -8.165 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.151 2.683 -9.679 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.199 2.597 -11.606 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.958 2.434 -11.622 1.00 0.00 H new ATOM 316 N CYS A 24 -1.544 1.569 -3.859 1.00 0.00 N ATOM 317 CA CYS A 24 -0.590 1.636 -2.764 1.00 0.00 C ATOM 318 C CYS A 24 0.258 2.893 -2.921 1.00 0.00 C ATOM 319 O CYS A 24 1.070 3.007 -3.842 1.00 0.00 O ATOM 320 CB CYS A 24 0.298 0.386 -2.745 1.00 0.00 C ATOM 321 SG CYS A 24 1.610 0.406 -1.476 1.00 0.00 S ATOM 0 H CYS A 24 -1.170 1.171 -4.721 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.128 1.677 -1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.332 -0.489 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.760 0.270 -3.725 1.00 0.00 H new ATOM 326 N ILE A 25 0.039 3.841 -2.025 1.00 0.00 N ATOM 327 CA ILE A 25 0.665 5.150 -2.101 1.00 0.00 C ATOM 328 C ILE A 25 1.238 5.540 -0.741 1.00 0.00 C ATOM 329 O ILE A 25 0.503 5.615 0.240 1.00 0.00 O ATOM 330 CB ILE A 25 -0.366 6.210 -2.555 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.889 5.883 -3.958 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.231 7.604 -2.517 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.908 6.873 -4.477 1.00 0.00 C ATOM 0 H ILE A 25 -0.580 3.724 -1.222 1.00 0.00 H new ATOM 0 HA ILE A 25 1.475 5.105 -2.830 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.204 6.186 -1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.047 5.846 -4.650 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.336 4.889 -3.946 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.516 8.329 -2.841 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.546 7.837 -1.500 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.093 7.649 -3.183 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.230 6.574 -5.474 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.769 6.894 -3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.460 7.866 -4.523 1.00 0.00 H new ATOM 345 N ARG A 26 2.553 5.775 -0.689 1.00 0.00 N ATOM 346 CA ARG A 26 3.253 6.090 0.564 1.00 0.00 C ATOM 347 C ARG A 26 3.104 4.951 1.567 1.00 0.00 C ATOM 348 O ARG A 26 3.043 5.180 2.775 1.00 0.00 O ATOM 349 CB ARG A 26 2.726 7.377 1.200 1.00 0.00 C ATOM 350 CG ARG A 26 2.828 8.608 0.324 1.00 0.00 C ATOM 351 CD ARG A 26 2.395 9.849 1.093 1.00 0.00 C ATOM 352 NE ARG A 26 1.266 9.566 1.984 1.00 0.00 N ATOM 353 CZ ARG A 26 0.340 10.452 2.336 1.00 0.00 C ATOM 354 NH1 ARG A 26 0.363 11.686 1.841 1.00 0.00 N ATOM 355 NH2 ARG A 26 -0.615 10.092 3.183 1.00 0.00 N ATOM 0 H ARG A 26 3.161 5.753 -1.508 1.00 0.00 H new ATOM 0 HA ARG A 26 4.304 6.227 0.311 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.681 7.229 1.473 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.275 7.560 2.124 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.854 8.729 -0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.203 8.485 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.234 10.227 1.677 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.117 10.634 0.390 1.00 0.00 H new ATOM 0 HE ARG A 26 1.185 8.622 2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.095 11.959 1.186 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.352 12.359 2.117 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.634 9.143 3.557 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.331 10.764 3.460 1.00 0.00 H new ATOM 369 N ASN A 27 3.037 3.729 1.049 1.00 0.00 N ATOM 370 CA ASN A 27 2.821 2.535 1.867 1.00 0.00 C ATOM 371 C ASN A 27 1.430 2.553 2.499 1.00 0.00 C ATOM 372 O ASN A 27 1.191 1.916 3.527 1.00 0.00 O ATOM 373 CB ASN A 27 3.892 2.386 2.958 1.00 0.00 C ATOM 374 CG ASN A 27 5.303 2.306 2.400 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.042 3.290 2.400 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.675 1.141 1.896 1.00 0.00 N ATOM 0 H ASN A 27 3.130 3.536 0.052 1.00 0.00 H new ATOM 0 HA ASN A 27 2.898 1.675 1.202 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.826 3.232 3.642 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.686 1.488 3.541 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.604 1.035 1.488 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.033 0.349 1.915 1.00 0.00 H new ATOM 383 N GLU A 28 0.521 3.292 1.878 1.00 0.00 N ATOM 384 CA GLU A 28 -0.868 3.353 2.314 1.00 0.00 C ATOM 385 C GLU A 28 -1.783 2.915 1.185 1.00 0.00 C ATOM 386 O GLU A 28 -1.464 3.093 0.014 1.00 0.00 O ATOM 387 CB GLU A 28 -1.245 4.777 2.749 1.00 0.00 C ATOM 388 CG GLU A 28 -0.658 5.200 4.082 1.00 0.00 C ATOM 389 CD GLU A 28 -0.966 6.646 4.419 1.00 0.00 C ATOM 390 OE1 GLU A 28 -0.197 7.541 4.001 1.00 0.00 O ATOM 391 OE2 GLU A 28 -1.976 6.893 5.110 1.00 0.00 O ATOM 0 H GLU A 28 0.725 3.865 1.059 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.986 2.684 3.166 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.915 5.478 1.982 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.331 4.852 2.804 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.050 4.555 4.869 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.422 5.057 4.061 1.00 0.00 H new ATOM 398 N CYS A 29 -2.923 2.361 1.538 1.00 0.00 N ATOM 399 CA CYS A 29 -3.885 1.919 0.545 1.00 0.00 C ATOM 400 C CYS A 29 -5.031 2.910 0.440 1.00 0.00 C ATOM 401 O CYS A 29 -5.721 3.173 1.423 1.00 0.00 O ATOM 402 CB CYS A 29 -4.422 0.543 0.923 1.00 0.00 C ATOM 403 SG CYS A 29 -3.158 -0.765 0.939 1.00 0.00 S ATOM 0 H CYS A 29 -3.209 2.205 2.505 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.387 1.858 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.882 0.602 1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.208 0.266 0.221 1.00 0.00 H new ATOM 408 N ARG A 30 -5.218 3.470 -0.746 1.00 0.00 N ATOM 409 CA ARG A 30 -6.298 4.421 -0.973 1.00 0.00 C ATOM 410 C ARG A 30 -7.245 3.884 -2.034 1.00 0.00 C ATOM 411 O ARG A 30 -6.803 3.463 -3.103 1.00 0.00 O ATOM 412 CB ARG A 30 -5.762 5.779 -1.435 1.00 0.00 C ATOM 413 CG ARG A 30 -4.565 6.291 -0.653 1.00 0.00 C ATOM 414 CD ARG A 30 -4.291 7.759 -0.962 1.00 0.00 C ATOM 415 NE ARG A 30 -4.319 8.042 -2.400 1.00 0.00 N ATOM 416 CZ ARG A 30 -4.179 9.259 -2.922 1.00 0.00 C ATOM 417 NH1 ARG A 30 -3.989 10.308 -2.130 1.00 0.00 N ATOM 418 NH2 ARG A 30 -4.232 9.429 -4.235 1.00 0.00 N ATOM 0 H ARG A 30 -4.638 3.284 -1.564 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.823 4.555 -0.027 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.487 5.706 -2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.565 6.513 -1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.746 6.169 0.415 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.686 5.695 -0.897 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.033 8.378 -0.458 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.317 8.037 -0.559 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.454 7.259 -3.040 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.950 10.183 -1.118 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.882 11.239 -2.533 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.380 8.627 -4.848 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.125 10.362 -4.633 1.00 0.00 H new