USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 1 THR N :NH3+ -154:sc= 1.09 (180deg=-0.737) USER MOD Single : A 1 THR OG1 : rot -74:sc= 1.31 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 138:sc= 1.27 (180deg=1.02) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= 1.22 (180deg=-0.0859) USER MOD Single : A 15 MET CE :methyl -107:sc= -0.288 (180deg=-1.7!) USER MOD Single : A 19 LYS NZ :NH3+ -173:sc=-0.00149 (180deg=-0.0958) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.979 -11.315 -1.863 1.00 0.00 N ATOM 2 CA THR A 1 -11.199 -10.683 -1.317 1.00 0.00 C ATOM 3 C THR A 1 -11.028 -9.171 -1.259 1.00 0.00 C ATOM 4 O THR A 1 -9.975 -8.654 -1.638 1.00 0.00 O ATOM 5 CB THR A 1 -11.496 -11.194 0.106 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.459 -10.765 1.002 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.594 -12.711 0.133 1.00 0.00 C ATOM 0 H1 THR A 1 -10.227 -12.224 -2.304 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.553 -10.689 -2.575 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.298 -11.478 -1.094 1.00 0.00 H new ATOM 0 HA THR A 1 -12.027 -10.943 -1.976 1.00 0.00 H new ATOM 0 HB THR A 1 -12.453 -10.780 0.423 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.649 -11.292 0.841 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.804 -13.044 1.149 1.00 0.00 H new ATOM 0 HG22 THR A 1 -12.397 -13.036 -0.529 1.00 0.00 H new ATOM 0 HG23 THR A 1 -10.651 -13.143 -0.202 1.00 0.00 H new ATOM 17 N ASP A 2 -12.047 -8.461 -0.782 1.00 0.00 N ATOM 18 CA ASP A 2 -11.948 -7.017 -0.599 1.00 0.00 C ATOM 19 C ASP A 2 -10.844 -6.696 0.400 1.00 0.00 C ATOM 20 O ASP A 2 -10.068 -5.756 0.211 1.00 0.00 O ATOM 21 CB ASP A 2 -13.277 -6.439 -0.110 1.00 0.00 C ATOM 22 CG ASP A 2 -13.209 -4.945 0.133 1.00 0.00 C ATOM 23 OD1 ASP A 2 -13.355 -4.172 -0.837 1.00 0.00 O ATOM 24 OD2 ASP A 2 -13.022 -4.534 1.297 1.00 0.00 O ATOM 0 H ASP A 2 -12.947 -8.861 -0.516 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.708 -6.563 -1.561 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.053 -6.649 -0.846 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.569 -6.940 0.813 1.00 0.00 H new ATOM 29 N GLU A 3 -10.768 -7.516 1.443 1.00 0.00 N ATOM 30 CA GLU A 3 -9.743 -7.381 2.469 1.00 0.00 C ATOM 31 C GLU A 3 -8.354 -7.484 1.847 1.00 0.00 C ATOM 32 O GLU A 3 -7.452 -6.717 2.181 1.00 0.00 O ATOM 33 CB GLU A 3 -9.910 -8.475 3.525 1.00 0.00 C ATOM 34 CG GLU A 3 -11.280 -8.492 4.185 1.00 0.00 C ATOM 35 CD GLU A 3 -11.440 -9.649 5.149 1.00 0.00 C ATOM 36 OE1 GLU A 3 -11.084 -9.497 6.336 1.00 0.00 O ATOM 37 OE2 GLU A 3 -11.923 -10.722 4.724 1.00 0.00 O ATOM 0 H GLU A 3 -11.413 -8.290 1.600 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.852 -6.404 2.940 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.729 -9.445 3.061 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.149 -8.343 4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.436 -7.554 4.718 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.050 -8.553 3.416 1.00 0.00 H new ATOM 44 N ASP A 4 -8.202 -8.433 0.929 1.00 0.00 N ATOM 45 CA ASP A 4 -6.924 -8.661 0.255 1.00 0.00 C ATOM 46 C ASP A 4 -6.582 -7.507 -0.673 1.00 0.00 C ATOM 47 O ASP A 4 -5.409 -7.204 -0.896 1.00 0.00 O ATOM 48 CB ASP A 4 -6.942 -9.963 -0.545 1.00 0.00 C ATOM 49 CG ASP A 4 -7.094 -11.188 0.328 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.139 -11.531 1.058 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.174 -11.821 0.276 1.00 0.00 O ATOM 0 H ASP A 4 -8.950 -9.060 0.632 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.162 -8.734 1.031 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.761 -9.931 -1.263 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.019 -10.044 -1.118 1.00 0.00 H new ATOM 56 N VAL A 5 -7.601 -6.863 -1.224 1.00 0.00 N ATOM 57 CA VAL A 5 -7.377 -5.718 -2.084 1.00 0.00 C ATOM 58 C VAL A 5 -6.928 -4.519 -1.268 1.00 0.00 C ATOM 59 O VAL A 5 -5.924 -3.888 -1.586 1.00 0.00 O ATOM 60 CB VAL A 5 -8.618 -5.355 -2.914 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.394 -4.045 -3.646 1.00 0.00 C ATOM 62 CG2 VAL A 5 -8.920 -6.465 -3.900 1.00 0.00 C ATOM 0 H VAL A 5 -8.581 -7.113 -1.091 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.588 -5.997 -2.783 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.470 -5.236 -2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.280 -3.799 -4.231 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.204 -3.252 -2.923 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.536 -4.142 -4.311 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.801 -6.202 -4.486 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.068 -6.601 -4.567 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.108 -7.392 -3.358 1.00 0.00 H new ATOM 72 N LYS A 6 -7.658 -4.224 -0.204 1.00 0.00 N ATOM 73 CA LYS A 6 -7.274 -3.173 0.716 1.00 0.00 C ATOM 74 C LYS A 6 -5.867 -3.445 1.244 1.00 0.00 C ATOM 75 O LYS A 6 -5.079 -2.528 1.474 1.00 0.00 O ATOM 76 CB LYS A 6 -8.284 -3.116 1.858 1.00 0.00 C ATOM 77 CG LYS A 6 -8.011 -2.020 2.863 1.00 0.00 C ATOM 78 CD LYS A 6 -9.111 -1.938 3.910 1.00 0.00 C ATOM 79 CE LYS A 6 -10.435 -1.515 3.291 1.00 0.00 C ATOM 80 NZ LYS A 6 -11.530 -1.472 4.292 1.00 0.00 N ATOM 0 H LYS A 6 -8.524 -4.703 0.042 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.268 -2.210 0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.281 -2.973 1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.289 -4.076 2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.054 -2.203 3.352 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.927 -1.064 2.346 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.227 -2.907 4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.826 -1.226 4.685 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.323 -0.532 2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.700 -2.209 2.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.413 -1.179 3.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.655 -2.416 4.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.290 -0.791 5.040 1.00 0.00 H new ATOM 94 N LYS A 7 -5.570 -4.728 1.388 1.00 0.00 N ATOM 95 CA LYS A 7 -4.272 -5.201 1.851 1.00 0.00 C ATOM 96 C LYS A 7 -3.151 -4.722 0.934 1.00 0.00 C ATOM 97 O LYS A 7 -2.205 -4.075 1.387 1.00 0.00 O ATOM 98 CB LYS A 7 -4.290 -6.729 1.905 1.00 0.00 C ATOM 99 CG LYS A 7 -3.021 -7.362 2.446 1.00 0.00 C ATOM 100 CD LYS A 7 -3.094 -8.880 2.363 1.00 0.00 C ATOM 101 CE LYS A 7 -4.193 -9.444 3.252 1.00 0.00 C ATOM 102 NZ LYS A 7 -4.398 -10.899 3.034 1.00 0.00 N ATOM 0 H LYS A 7 -6.230 -5.479 1.185 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.083 -4.795 2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.130 -7.047 2.523 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.471 -7.112 0.901 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.161 -7.004 1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.871 -7.057 3.482 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.273 -9.179 1.330 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.135 -9.306 2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.940 -9.267 4.297 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.125 -8.914 3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.529 -11.372 3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.242 -11.046 2.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.566 -11.299 2.554 1.00 0.00 H new ATOM 116 N TRP A 8 -3.247 -5.039 -0.355 1.00 0.00 N ATOM 117 CA TRP A 8 -2.218 -4.632 -1.299 1.00 0.00 C ATOM 118 C TRP A 8 -2.303 -3.146 -1.571 1.00 0.00 C ATOM 119 O TRP A 8 -1.294 -2.501 -1.856 1.00 0.00 O ATOM 120 CB TRP A 8 -2.281 -5.430 -2.607 1.00 0.00 C ATOM 121 CG TRP A 8 -3.418 -5.093 -3.529 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.572 -5.787 -3.669 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.495 -4.005 -4.457 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.365 -5.210 -4.628 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.726 -4.110 -5.125 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.643 -2.957 -4.780 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -5.123 -3.205 -6.102 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -3.038 -2.053 -5.750 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.268 -2.183 -6.401 1.00 0.00 C ATOM 0 H TRP A 8 -4.017 -5.569 -0.763 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.254 -4.850 -0.839 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.345 -5.281 -3.146 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.341 -6.490 -2.360 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.832 -6.671 -3.105 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.282 -5.547 -4.922 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.690 -2.850 -4.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -6.073 -3.306 -6.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.385 -1.233 -6.009 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.547 -1.462 -7.155 1.00 0.00 H new ATOM 140 N ARG A 9 -3.513 -2.609 -1.494 1.00 0.00 N ATOM 141 CA ARG A 9 -3.729 -1.206 -1.767 1.00 0.00 C ATOM 142 C ARG A 9 -2.902 -0.335 -0.835 1.00 0.00 C ATOM 143 O ARG A 9 -2.232 0.603 -1.271 1.00 0.00 O ATOM 144 CB ARG A 9 -5.207 -0.833 -1.671 1.00 0.00 C ATOM 145 CG ARG A 9 -5.963 -1.028 -2.973 1.00 0.00 C ATOM 146 CD ARG A 9 -7.398 -0.542 -2.867 1.00 0.00 C ATOM 147 NE ARG A 9 -8.105 -0.668 -4.139 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.428 -0.757 -4.253 1.00 0.00 C ATOM 149 NH1 ARG A 9 -10.199 -0.698 -3.174 1.00 0.00 N ATOM 150 NH2 ARG A 9 -9.981 -0.900 -5.449 1.00 0.00 N ATOM 0 H ARG A 9 -4.355 -3.128 -1.245 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.404 -1.024 -2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.676 -1.435 -0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.292 0.209 -1.362 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.455 -0.490 -3.773 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.955 -2.084 -3.244 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.921 -1.115 -2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.407 0.500 -2.547 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.549 -0.689 -4.994 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.778 -0.584 -2.252 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.212 -0.767 -3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.393 -0.942 -6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.995 -0.968 -5.537 1.00 0.00 H new ATOM 164 N GLU A 10 -2.949 -0.645 0.450 1.00 0.00 N ATOM 165 CA GLU A 10 -2.154 0.080 1.422 1.00 0.00 C ATOM 166 C GLU A 10 -0.686 -0.335 1.326 1.00 0.00 C ATOM 167 O GLU A 10 0.210 0.463 1.589 1.00 0.00 O ATOM 168 CB GLU A 10 -2.693 -0.140 2.834 1.00 0.00 C ATOM 169 CG GLU A 10 -2.585 -1.571 3.324 1.00 0.00 C ATOM 170 CD GLU A 10 -3.044 -1.736 4.757 1.00 0.00 C ATOM 171 OE1 GLU A 10 -4.250 -1.940 4.982 1.00 0.00 O ATOM 172 OE2 GLU A 10 -2.194 -1.666 5.673 1.00 0.00 O ATOM 0 H GLU A 10 -3.526 -1.390 0.841 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.223 1.145 1.199 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.153 0.510 3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.739 0.164 2.863 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.181 -2.217 2.680 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.550 -1.903 3.238 1.00 0.00 H new ATOM 179 N GLU A 11 -0.452 -1.583 0.927 1.00 0.00 N ATOM 180 CA GLU A 11 0.899 -2.114 0.780 1.00 0.00 C ATOM 181 C GLU A 11 1.693 -1.307 -0.242 1.00 0.00 C ATOM 182 O GLU A 11 2.770 -0.795 0.062 1.00 0.00 O ATOM 183 CB GLU A 11 0.839 -3.582 0.358 1.00 0.00 C ATOM 184 CG GLU A 11 2.199 -4.227 0.165 1.00 0.00 C ATOM 185 CD GLU A 11 2.093 -5.715 -0.075 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.097 -6.476 0.913 1.00 0.00 O ATOM 187 OE2 GLU A 11 1.999 -6.134 -1.251 1.00 0.00 O ATOM 0 H GLU A 11 -1.189 -2.250 0.698 1.00 0.00 H new ATOM 0 HA GLU A 11 1.405 -2.037 1.742 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.286 -4.143 1.111 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.277 -3.659 -0.573 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.705 -3.759 -0.679 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.814 -4.045 1.046 1.00 0.00 H new ATOM 194 N ARG A 12 1.144 -1.181 -1.443 1.00 0.00 N ATOM 195 CA ARG A 12 1.794 -0.429 -2.509 1.00 0.00 C ATOM 196 C ARG A 12 1.933 1.040 -2.133 1.00 0.00 C ATOM 197 O ARG A 12 2.877 1.711 -2.552 1.00 0.00 O ATOM 198 CB ARG A 12 1.027 -0.580 -3.822 1.00 0.00 C ATOM 199 CG ARG A 12 1.277 -1.911 -4.510 1.00 0.00 C ATOM 200 CD ARG A 12 0.460 -2.050 -5.782 1.00 0.00 C ATOM 201 NE ARG A 12 0.740 -0.991 -6.747 1.00 0.00 N ATOM 202 CZ ARG A 12 0.196 -0.935 -7.963 1.00 0.00 C ATOM 203 NH1 ARG A 12 -0.615 -1.906 -8.378 1.00 0.00 N ATOM 204 NH2 ARG A 12 0.474 0.085 -8.766 1.00 0.00 N ATOM 0 H ARG A 12 0.247 -1.591 -1.704 1.00 0.00 H new ATOM 0 HA ARG A 12 2.795 -0.838 -2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.040 -0.474 -3.626 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.310 0.229 -4.496 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.337 -2.004 -4.747 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.030 -2.725 -3.828 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.668 -3.017 -6.239 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.601 -2.037 -5.531 1.00 0.00 H new ATOM 0 HE ARG A 12 1.389 -0.252 -6.476 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.821 -2.695 -7.765 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.030 -1.861 -9.309 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.103 0.824 -8.452 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.059 0.129 -9.697 1.00 0.00 H new ATOM 218 N LYS A 13 0.994 1.530 -1.333 1.00 0.00 N ATOM 219 CA LYS A 13 1.064 2.891 -0.823 1.00 0.00 C ATOM 220 C LYS A 13 2.255 3.048 0.114 1.00 0.00 C ATOM 221 O LYS A 13 3.032 3.991 -0.009 1.00 0.00 O ATOM 222 CB LYS A 13 -0.236 3.267 -0.107 1.00 0.00 C ATOM 223 CG LYS A 13 -1.089 4.262 -0.879 1.00 0.00 C ATOM 224 CD LYS A 13 -1.390 3.775 -2.289 1.00 0.00 C ATOM 225 CE LYS A 13 -2.160 4.816 -3.080 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.352 4.408 -4.496 1.00 0.00 N ATOM 0 H LYS A 13 0.176 1.005 -1.024 1.00 0.00 H new ATOM 0 HA LYS A 13 1.197 3.567 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.818 2.363 0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.005 3.688 0.869 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.024 4.430 -0.345 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.574 5.221 -0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.457 3.542 -2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.967 2.851 -2.241 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.132 4.979 -2.615 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.626 5.766 -3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.882 5.146 -5.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.425 4.277 -4.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.884 3.515 -4.531 1.00 0.00 H new ATOM 240 N LYS A 14 2.408 2.101 1.028 1.00 0.00 N ATOM 241 CA LYS A 14 3.524 2.112 1.968 1.00 0.00 C ATOM 242 C LYS A 14 4.852 2.092 1.230 1.00 0.00 C ATOM 243 O LYS A 14 5.816 2.723 1.659 1.00 0.00 O ATOM 244 CB LYS A 14 3.444 0.911 2.905 1.00 0.00 C ATOM 245 CG LYS A 14 2.242 0.942 3.826 1.00 0.00 C ATOM 246 CD LYS A 14 2.040 -0.392 4.515 1.00 0.00 C ATOM 247 CE LYS A 14 0.825 -0.360 5.419 1.00 0.00 C ATOM 248 NZ LYS A 14 0.540 -1.690 6.016 1.00 0.00 N ATOM 0 H LYS A 14 1.772 1.312 1.140 1.00 0.00 H new ATOM 0 HA LYS A 14 3.460 3.029 2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.413 -0.002 2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.352 0.869 3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.375 1.723 4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.350 1.197 3.254 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.921 -1.176 3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.926 -0.641 5.100 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.984 0.368 6.215 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.042 -0.025 4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.488 -1.818 6.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.931 -2.436 5.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.978 -1.749 6.958 1.00 0.00 H new ATOM 262 N MET A 15 4.890 1.379 0.110 1.00 0.00 N ATOM 263 CA MET A 15 6.112 1.254 -0.671 1.00 0.00 C ATOM 264 C MET A 15 6.631 2.627 -1.078 1.00 0.00 C ATOM 265 O MET A 15 7.790 2.952 -0.837 1.00 0.00 O ATOM 266 CB MET A 15 5.877 0.402 -1.922 1.00 0.00 C ATOM 267 CG MET A 15 5.398 -1.023 -1.654 1.00 0.00 C ATOM 268 SD MET A 15 6.588 -2.038 -0.746 1.00 0.00 S ATOM 269 CE MET A 15 6.136 -1.685 0.954 1.00 0.00 C ATOM 0 H MET A 15 4.089 0.880 -0.276 1.00 0.00 H new ATOM 0 HA MET A 15 6.857 0.762 -0.046 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.142 0.904 -2.552 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.806 0.356 -2.491 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.466 -0.982 -1.091 1.00 0.00 H new ATOM 0 HG3 MET A 15 5.175 -1.506 -2.605 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.894 -1.045 1.407 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.172 -1.177 0.976 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.067 -2.618 1.513 1.00 0.00 H new ATOM 279 N TRP A 16 5.764 3.445 -1.665 1.00 0.00 N ATOM 280 CA TRP A 16 6.182 4.758 -2.139 1.00 0.00 C ATOM 281 C TRP A 16 6.268 5.761 -0.992 1.00 0.00 C ATOM 282 O TRP A 16 7.098 6.669 -1.020 1.00 0.00 O ATOM 283 CB TRP A 16 5.258 5.266 -3.257 1.00 0.00 C ATOM 284 CG TRP A 16 3.879 5.668 -2.824 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.744 4.913 -2.884 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.486 6.936 -2.288 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.675 5.632 -2.412 1.00 0.00 N ATOM 288 CE2 TRP A 16 2.106 6.874 -2.039 1.00 0.00 C ATOM 289 CE3 TRP A 16 4.171 8.113 -1.989 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.399 7.946 -1.507 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.468 9.175 -1.459 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.096 9.084 -1.223 1.00 0.00 C ATOM 0 H TRP A 16 4.780 3.226 -1.822 1.00 0.00 H new ATOM 0 HA TRP A 16 7.182 4.654 -2.559 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.733 6.122 -3.736 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.169 4.486 -4.013 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.694 3.898 -3.250 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.715 5.294 -2.350 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.233 8.192 -2.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.336 7.880 -1.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.988 10.092 -1.223 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.574 9.933 -0.806 1.00 0.00 H new ATOM 303 N LEU A 17 5.427 5.580 0.022 1.00 0.00 N ATOM 304 CA LEU A 17 5.387 6.497 1.159 1.00 0.00 C ATOM 305 C LEU A 17 6.734 6.529 1.866 1.00 0.00 C ATOM 306 O LEU A 17 7.237 7.592 2.232 1.00 0.00 O ATOM 307 CB LEU A 17 4.293 6.083 2.145 1.00 0.00 C ATOM 308 CG LEU A 17 2.874 6.492 1.748 1.00 0.00 C ATOM 309 CD1 LEU A 17 1.847 5.769 2.604 1.00 0.00 C ATOM 310 CD2 LEU A 17 2.701 7.996 1.889 1.00 0.00 C ATOM 0 H LEU A 17 4.764 4.807 0.081 1.00 0.00 H new ATOM 0 HA LEU A 17 5.162 7.495 0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.323 5.000 2.263 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.520 6.516 3.119 1.00 0.00 H new ATOM 0 HG LEU A 17 2.716 6.212 0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.844 6.074 2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.954 4.693 2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.005 6.021 3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.687 8.274 1.603 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.879 8.287 2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.413 8.507 1.241 1.00 0.00 H new ATOM 322 N LEU A 18 7.318 5.355 2.042 1.00 0.00 N ATOM 323 CA LEU A 18 8.617 5.234 2.683 1.00 0.00 C ATOM 324 C LEU A 18 9.724 5.767 1.777 1.00 0.00 C ATOM 325 O LEU A 18 10.760 6.230 2.252 1.00 0.00 O ATOM 326 CB LEU A 18 8.895 3.771 3.041 1.00 0.00 C ATOM 327 CG LEU A 18 8.290 3.268 4.362 1.00 0.00 C ATOM 328 CD1 LEU A 18 6.786 3.495 4.422 1.00 0.00 C ATOM 329 CD2 LEU A 18 8.595 1.794 4.535 1.00 0.00 C ATOM 0 H LEU A 18 6.910 4.468 1.748 1.00 0.00 H new ATOM 0 HA LEU A 18 8.602 5.830 3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.521 3.143 2.232 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.975 3.628 3.082 1.00 0.00 H new ATOM 0 HG LEU A 18 8.742 3.839 5.173 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.400 3.125 5.372 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.575 4.561 4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.305 2.962 3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.165 1.441 5.472 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.165 1.234 3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.675 1.645 4.553 1.00 0.00 H new ATOM 341 N LYS A 19 9.490 5.719 0.471 1.00 0.00 N ATOM 342 CA LYS A 19 10.495 6.130 -0.504 1.00 0.00 C ATOM 343 C LYS A 19 10.461 7.635 -0.745 1.00 0.00 C ATOM 344 O LYS A 19 11.268 8.163 -1.507 1.00 0.00 O ATOM 345 CB LYS A 19 10.305 5.386 -1.825 1.00 0.00 C ATOM 346 CG LYS A 19 10.493 3.887 -1.704 1.00 0.00 C ATOM 347 CD LYS A 19 10.294 3.189 -3.037 1.00 0.00 C ATOM 348 CE LYS A 19 10.281 1.678 -2.876 1.00 0.00 C ATOM 349 NZ LYS A 19 11.542 1.169 -2.275 1.00 0.00 N ATOM 0 H LYS A 19 8.612 5.399 0.062 1.00 0.00 H new ATOM 0 HA LYS A 19 11.470 5.875 -0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.305 5.590 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.012 5.775 -2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.494 3.675 -1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.787 3.489 -0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.356 3.517 -3.484 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.091 3.476 -3.722 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.438 1.388 -2.249 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.130 1.211 -3.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.540 0.129 -2.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.354 1.523 -2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.616 1.499 -1.291 1.00 0.00 H new ATOM 363 N ILE A 20 9.526 8.323 -0.101 1.00 0.00 N ATOM 364 CA ILE A 20 9.458 9.778 -0.194 1.00 0.00 C ATOM 365 C ILE A 20 10.730 10.406 0.367 1.00 0.00 C ATOM 366 O ILE A 20 11.230 11.404 -0.153 1.00 0.00 O ATOM 367 CB ILE A 20 8.219 10.337 0.547 1.00 0.00 C ATOM 368 CG1 ILE A 20 6.929 9.882 -0.145 1.00 0.00 C ATOM 369 CG2 ILE A 20 8.263 11.858 0.623 1.00 0.00 C ATOM 370 CD1 ILE A 20 6.801 10.367 -1.577 1.00 0.00 C ATOM 0 H ILE A 20 8.808 7.901 0.488 1.00 0.00 H new ATOM 0 HA ILE A 20 9.365 10.038 -1.249 1.00 0.00 H new ATOM 0 HB ILE A 20 8.233 9.944 1.564 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.886 8.793 -0.134 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.074 10.240 0.428 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.380 12.222 1.149 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.159 12.170 1.160 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.281 12.272 -0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.864 10.006 -2.001 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.811 11.457 -1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.636 9.987 -2.166 1.00 0.00 H new ATOM 382 N SER A 21 11.270 9.789 1.408 1.00 0.00 N ATOM 383 CA SER A 21 12.484 10.278 2.043 1.00 0.00 C ATOM 384 C SER A 21 13.728 9.774 1.310 1.00 0.00 C ATOM 385 O SER A 21 14.848 10.188 1.609 1.00 0.00 O ATOM 386 CB SER A 21 12.522 9.820 3.500 1.00 0.00 C ATOM 387 OG SER A 21 11.286 10.080 4.145 1.00 0.00 O ATOM 0 H SER A 21 10.884 8.945 1.832 1.00 0.00 H new ATOM 0 HA SER A 21 12.480 11.367 2.000 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.743 8.753 3.544 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.326 10.334 4.026 1.00 0.00 H new ATOM 0 HG SER A 21 11.333 9.777 5.076 1.00 0.00 H new ATOM 393 N ASN A 22 13.524 8.888 0.343 1.00 0.00 N ATOM 394 CA ASN A 22 14.629 8.279 -0.384 1.00 0.00 C ATOM 395 C ASN A 22 14.797 8.940 -1.744 1.00 0.00 C ATOM 396 O ASN A 22 15.677 9.818 -1.876 1.00 0.00 O ATOM 397 CB ASN A 22 14.394 6.774 -0.546 1.00 0.00 C ATOM 398 CG ASN A 22 15.521 6.077 -1.289 1.00 0.00 C ATOM 399 OD1 ASN A 22 15.483 5.933 -2.510 1.00 0.00 O ATOM 400 ND2 ASN A 22 16.533 5.640 -0.559 1.00 0.00 N ATOM 401 OXT ASN A 22 14.035 8.602 -2.672 1.00 0.00 O ATOM 0 H ASN A 22 12.600 8.575 0.044 1.00 0.00 H new ATOM 0 HA ASN A 22 15.545 8.427 0.188 1.00 0.00 H new ATOM 0 HB2 ASN A 22 14.280 6.321 0.439 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.458 6.613 -1.081 1.00 0.00 H new ATOM 0 HD21 ASN A 22 17.317 5.165 -1.006 1.00 0.00 H new ATOM 0 HD22 ASN A 22 16.530 5.778 0.452 1.00 0.00 H new TER 408 ASN A 22