USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.5!) USER MOD Single : A 6 HIS : no HD1:sc= -0.17 X(o=-0.17,f=-0.057) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.225 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 21 SER OG : rot 81:sc= 0.435 USER MOD Single : A 25 THR OG1 : rot -47:sc= 0.0303 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.601 0.122 -0.176 1.00 22.20 N ATOM 2 CA GLN A 1 2.344 0.110 -1.431 1.00 33.42 C ATOM 3 C GLN A 1 1.750 1.102 -2.425 1.00 13.34 C ATOM 4 O GLN A 1 0.536 1.143 -2.626 1.00 32.21 O ATOM 5 CB GLN A 1 2.344 -1.296 -2.034 1.00 73.02 C ATOM 6 CG GLN A 1 3.719 -1.767 -2.480 1.00 12.14 C ATOM 7 CD GLN A 1 4.348 -2.739 -1.501 1.00 41.12 C ATOM 8 OE1 GLN A 1 5.268 -2.386 -0.763 1.00 30.14 O ATOM 9 NE2 GLN A 1 3.854 -3.972 -1.490 1.00 43.45 N ATOM 0 H1 GLN A 1 2.024 -0.561 0.484 1.00 22.20 H new ATOM 0 H2 GLN A 1 1.638 1.074 0.240 1.00 22.20 H new ATOM 0 H3 GLN A 1 0.611 -0.139 -0.356 1.00 22.20 H new ATOM 0 HA GLN A 1 3.371 0.407 -1.219 1.00 33.42 H new ATOM 0 HB2 GLN A 1 1.950 -1.998 -1.299 1.00 73.02 H new ATOM 0 HB3 GLN A 1 1.668 -1.316 -2.888 1.00 73.02 H new ATOM 0 HG2 GLN A 1 3.637 -2.243 -3.457 1.00 12.14 H new ATOM 0 HG3 GLN A 1 4.373 -0.904 -2.600 1.00 12.14 H new ATOM 0 HE21 GLN A 1 3.091 -4.221 -2.119 1.00 43.45 H new ATOM 0 HE22 GLN A 1 4.238 -4.670 -0.852 1.00 43.45 H new ATOM 18 N ARG A 2 2.613 1.902 -3.043 1.00 31.42 N ATOM 19 CA ARG A 2 2.173 2.896 -4.014 1.00 61.54 C ATOM 20 C ARG A 2 1.844 2.239 -5.352 1.00 54.41 C ATOM 21 O ARG A 2 0.851 2.581 -5.994 1.00 74.14 O ATOM 22 CB ARG A 2 3.253 3.962 -4.209 1.00 74.24 C ATOM 23 CG ARG A 2 3.887 4.431 -2.910 1.00 52.13 C ATOM 24 CD ARG A 2 5.349 4.799 -3.105 1.00 43.35 C ATOM 25 NE ARG A 2 5.513 6.189 -3.522 1.00 52.34 N ATOM 26 CZ ARG A 2 5.389 7.223 -2.698 1.00 13.33 C ATOM 27 NH1 ARG A 2 5.102 7.025 -1.419 1.00 34.33 N ATOM 28 NH2 ARG A 2 5.552 8.459 -3.152 1.00 43.21 N ATOM 0 H ARG A 2 3.621 1.881 -2.888 1.00 31.42 H new ATOM 0 HA ARG A 2 1.270 3.370 -3.629 1.00 61.54 H new ATOM 0 HB2 ARG A 2 4.031 3.564 -4.860 1.00 74.24 H new ATOM 0 HB3 ARG A 2 2.817 4.820 -4.721 1.00 74.24 H new ATOM 0 HG2 ARG A 2 3.341 5.294 -2.528 1.00 52.13 H new ATOM 0 HG3 ARG A 2 3.806 3.645 -2.159 1.00 52.13 H new ATOM 0 HD2 ARG A 2 5.892 4.633 -2.174 1.00 43.35 H new ATOM 0 HD3 ARG A 2 5.792 4.142 -3.853 1.00 43.35 H new ATOM 0 HE ARG A 2 5.735 6.376 -4.500 1.00 52.34 H new ATOM 0 HH11 ARG A 2 4.976 6.077 -1.066 1.00 34.33 H new ATOM 0 HH12 ARG A 2 5.007 7.821 -0.788 1.00 34.33 H new ATOM 0 HH21 ARG A 2 5.773 8.616 -4.135 1.00 43.21 H new ATOM 0 HH22 ARG A 2 5.456 9.252 -2.518 1.00 43.21 H new ATOM 42 N SER A 3 2.684 1.296 -5.766 1.00 10.33 N ATOM 43 CA SER A 3 2.485 0.595 -7.029 1.00 13.42 C ATOM 44 C SER A 3 1.137 -0.119 -7.047 1.00 14.20 C ATOM 45 O SER A 3 0.442 -0.132 -8.063 1.00 5.45 O ATOM 46 CB SER A 3 3.612 -0.413 -7.260 1.00 51.23 C ATOM 47 OG SER A 3 3.613 -0.878 -8.599 1.00 3.21 O ATOM 0 H SER A 3 3.509 1.000 -5.245 1.00 10.33 H new ATOM 0 HA SER A 3 2.497 1.332 -7.832 1.00 13.42 H new ATOM 0 HB2 SER A 3 4.572 0.051 -7.032 1.00 51.23 H new ATOM 0 HB3 SER A 3 3.496 -1.256 -6.579 1.00 51.23 H new ATOM 0 HG SER A 3 4.343 -1.520 -8.722 1.00 3.21 H new ATOM 53 N ASN A 4 0.773 -0.712 -5.915 1.00 23.43 N ATOM 54 CA ASN A 4 -0.491 -1.430 -5.799 1.00 53.34 C ATOM 55 C ASN A 4 -1.644 -0.463 -5.545 1.00 41.01 C ATOM 56 O ASN A 4 -2.809 -0.799 -5.758 1.00 61.25 O ATOM 57 CB ASN A 4 -0.416 -2.460 -4.670 1.00 52.43 C ATOM 58 CG ASN A 4 0.650 -3.510 -4.916 1.00 10.23 C ATOM 59 OD1 ASN A 4 1.444 -3.398 -5.850 1.00 11.11 O ATOM 60 ND2 ASN A 4 0.672 -4.538 -4.075 1.00 41.33 N ATOM 0 H ASN A 4 1.336 -0.710 -5.064 1.00 23.43 H new ATOM 0 HA ASN A 4 -0.674 -1.947 -6.741 1.00 53.34 H new ATOM 0 HB2 ASN A 4 -0.209 -1.950 -3.729 1.00 52.43 H new ATOM 0 HB3 ASN A 4 -1.385 -2.948 -4.562 1.00 52.43 H new ATOM 0 HD21 ASN A 4 1.367 -5.276 -4.190 1.00 41.33 H new ATOM 0 HD22 ASN A 4 -0.006 -4.589 -3.315 1.00 41.33 H new ATOM 67 N PHE A 5 -1.310 0.740 -5.089 1.00 34.45 N ATOM 68 CA PHE A 5 -2.317 1.756 -4.805 1.00 31.23 C ATOM 69 C PHE A 5 -3.018 2.199 -6.085 1.00 53.33 C ATOM 70 O PHE A 5 -4.228 2.429 -6.096 1.00 51.15 O ATOM 71 CB PHE A 5 -1.675 2.962 -4.117 1.00 44.55 C ATOM 72 CG PHE A 5 -2.672 3.955 -3.593 1.00 54.10 C ATOM 73 CD1 PHE A 5 -3.773 3.532 -2.866 1.00 14.33 C ATOM 74 CD2 PHE A 5 -2.509 5.311 -3.827 1.00 32.01 C ATOM 75 CE1 PHE A 5 -4.693 4.444 -2.383 1.00 33.43 C ATOM 76 CE2 PHE A 5 -3.426 6.227 -3.346 1.00 42.10 C ATOM 77 CZ PHE A 5 -4.519 5.793 -2.622 1.00 63.31 C ATOM 0 H PHE A 5 -0.350 1.035 -4.908 1.00 34.45 H new ATOM 0 HA PHE A 5 -3.060 1.319 -4.138 1.00 31.23 H new ATOM 0 HB2 PHE A 5 -1.055 2.612 -3.292 1.00 44.55 H new ATOM 0 HB3 PHE A 5 -1.012 3.463 -4.823 1.00 44.55 H new ATOM 0 HD1 PHE A 5 -3.914 2.479 -2.675 1.00 14.33 H new ATOM 0 HD2 PHE A 5 -1.656 5.656 -4.392 1.00 32.01 H new ATOM 0 HE1 PHE A 5 -5.548 4.101 -1.819 1.00 33.43 H new ATOM 0 HE2 PHE A 5 -3.288 7.281 -3.536 1.00 42.10 H new ATOM 0 HZ PHE A 5 -5.236 6.507 -2.244 1.00 63.31 H new ATOM 87 N HIS A 6 -2.249 2.318 -7.163 1.00 55.12 N ATOM 88 CA HIS A 6 -2.796 2.734 -8.450 1.00 10.10 C ATOM 89 C HIS A 6 -3.912 1.794 -8.896 1.00 10.13 C ATOM 90 O HIS A 6 -5.042 2.210 -9.151 1.00 13.21 O ATOM 91 CB HIS A 6 -1.693 2.773 -9.508 1.00 21.21 C ATOM 92 CG HIS A 6 -1.070 4.125 -9.675 1.00 30.43 C ATOM 93 ND1 HIS A 6 0.273 4.309 -9.926 1.00 62.52 N ATOM 94 CD2 HIS A 6 -1.615 5.363 -9.626 1.00 72.45 C ATOM 95 CE1 HIS A 6 0.528 5.601 -10.024 1.00 13.23 C ATOM 96 NE2 HIS A 6 -0.602 6.263 -9.846 1.00 63.32 N ATOM 0 H HIS A 6 -1.246 2.132 -7.171 1.00 55.12 H new ATOM 0 HA HIS A 6 -3.213 3.734 -8.333 1.00 10.10 H new ATOM 0 HB2 HIS A 6 -0.918 2.056 -9.239 1.00 21.21 H new ATOM 0 HB3 HIS A 6 -2.107 2.452 -10.464 1.00 21.21 H new ATOM 0 HD2 HIS A 6 -2.654 5.599 -9.447 1.00 72.45 H new ATOM 0 HE1 HIS A 6 1.495 6.042 -10.217 1.00 13.23 H new ATOM 0 HE2 HIS A 6 -0.705 7.278 -9.868 1.00 63.32 H new ATOM 104 N PRO A 7 -3.589 0.496 -8.993 1.00 74.20 N ATOM 105 CA PRO A 7 -4.551 -0.530 -9.408 1.00 41.24 C ATOM 106 C PRO A 7 -5.627 -0.775 -8.357 1.00 33.34 C ATOM 107 O PRO A 7 -6.723 -1.242 -8.672 1.00 0.51 O ATOM 108 CB PRO A 7 -3.683 -1.778 -9.587 1.00 31.01 C ATOM 109 CG PRO A 7 -2.510 -1.554 -8.697 1.00 4.02 C ATOM 110 CD PRO A 7 -2.261 -0.071 -8.704 1.00 53.15 C ATOM 0 HA PRO A 7 -5.094 -0.240 -10.307 1.00 41.24 H new ATOM 0 HB2 PRO A 7 -4.226 -2.681 -9.307 1.00 31.01 H new ATOM 0 HB3 PRO A 7 -3.375 -1.900 -10.625 1.00 31.01 H new ATOM 0 HG2 PRO A 7 -2.713 -1.911 -7.687 1.00 4.02 H new ATOM 0 HG3 PRO A 7 -1.637 -2.098 -9.058 1.00 4.02 H new ATOM 0 HD2 PRO A 7 -1.876 0.276 -7.745 1.00 53.15 H new ATOM 0 HD3 PRO A 7 -1.530 0.210 -9.462 1.00 53.15 H new ATOM 118 N LEU A 8 -5.309 -0.458 -7.106 1.00 72.54 N ATOM 119 CA LEU A 8 -6.250 -0.644 -6.007 1.00 71.21 C ATOM 120 C LEU A 8 -7.238 0.515 -5.934 1.00 53.53 C ATOM 121 O LEU A 8 -8.346 0.369 -5.418 1.00 63.32 O ATOM 122 CB LEU A 8 -5.497 -0.772 -4.682 1.00 13.35 C ATOM 123 CG LEU A 8 -6.358 -1.018 -3.442 1.00 20.11 C ATOM 124 CD1 LEU A 8 -6.916 0.293 -2.911 1.00 34.14 C ATOM 125 CD2 LEU A 8 -7.485 -1.990 -3.760 1.00 22.14 C ATOM 0 H LEU A 8 -4.407 -0.071 -6.828 1.00 72.54 H new ATOM 0 HA LEU A 8 -6.809 -1.562 -6.191 1.00 71.21 H new ATOM 0 HB2 LEU A 8 -4.782 -1.590 -4.771 1.00 13.35 H new ATOM 0 HB3 LEU A 8 -4.921 0.140 -4.525 1.00 13.35 H new ATOM 0 HG LEU A 8 -5.730 -1.461 -2.669 1.00 20.11 H new ATOM 0 HD11 LEU A 8 -7.526 0.098 -2.029 1.00 34.14 H new ATOM 0 HD12 LEU A 8 -6.094 0.957 -2.644 1.00 34.14 H new ATOM 0 HD13 LEU A 8 -7.529 0.765 -3.679 1.00 34.14 H new ATOM 0 HD21 LEU A 8 -8.087 -2.153 -2.866 1.00 22.14 H new ATOM 0 HD22 LEU A 8 -8.112 -1.575 -4.549 1.00 22.14 H new ATOM 0 HD23 LEU A 8 -7.064 -2.939 -4.092 1.00 22.14 H new ATOM 137 N ALA A 9 -6.830 1.667 -6.457 1.00 13.44 N ATOM 138 CA ALA A 9 -7.681 2.851 -6.455 1.00 32.14 C ATOM 139 C ALA A 9 -8.976 2.597 -7.219 1.00 12.22 C ATOM 140 O ALA A 9 -10.052 3.012 -6.790 1.00 35.44 O ATOM 141 CB ALA A 9 -6.937 4.037 -7.051 1.00 75.55 C ATOM 0 H ALA A 9 -5.916 1.805 -6.887 1.00 13.44 H new ATOM 0 HA ALA A 9 -7.939 3.081 -5.421 1.00 32.14 H new ATOM 0 HB1 ALA A 9 -7.584 4.914 -7.043 1.00 75.55 H new ATOM 0 HB2 ALA A 9 -6.044 4.240 -6.460 1.00 75.55 H new ATOM 0 HB3 ALA A 9 -6.649 3.808 -8.077 1.00 75.55 H new ATOM 147 N ALA A 10 -8.864 1.915 -8.354 1.00 32.34 N ATOM 148 CA ALA A 10 -10.027 1.605 -9.177 1.00 24.14 C ATOM 149 C ALA A 10 -11.007 0.710 -8.427 1.00 34.31 C ATOM 150 O ALA A 10 -12.217 0.933 -8.461 1.00 13.54 O ATOM 151 CB ALA A 10 -9.592 0.943 -10.476 1.00 11.11 C ATOM 0 H ALA A 10 -7.980 1.567 -8.725 1.00 32.34 H new ATOM 0 HA ALA A 10 -10.536 2.540 -9.411 1.00 24.14 H new ATOM 0 HB1 ALA A 10 -10.470 0.717 -11.081 1.00 11.11 H new ATOM 0 HB2 ALA A 10 -8.936 1.618 -11.026 1.00 11.11 H new ATOM 0 HB3 ALA A 10 -9.058 0.020 -10.253 1.00 11.11 H new ATOM 157 N SER A 11 -10.478 -0.305 -7.751 1.00 64.03 N ATOM 158 CA SER A 11 -11.307 -1.237 -6.997 1.00 32.12 C ATOM 159 C SER A 11 -12.036 -0.521 -5.864 1.00 12.02 C ATOM 160 O SER A 11 -13.234 -0.717 -5.659 1.00 73.22 O ATOM 161 CB SER A 11 -10.451 -2.372 -6.431 1.00 12.22 C ATOM 162 OG SER A 11 -9.904 -3.165 -7.470 1.00 0.21 O ATOM 0 H SER A 11 -9.478 -0.503 -7.710 1.00 64.03 H new ATOM 0 HA SER A 11 -12.049 -1.656 -7.676 1.00 32.12 H new ATOM 0 HB2 SER A 11 -9.646 -1.957 -5.824 1.00 12.22 H new ATOM 0 HB3 SER A 11 -11.057 -2.996 -5.774 1.00 12.22 H new ATOM 0 HG SER A 11 -9.360 -3.882 -7.082 1.00 0.21 H new ATOM 168 N PHE A 12 -11.304 0.310 -5.130 1.00 1.50 N ATOM 169 CA PHE A 12 -11.879 1.056 -4.016 1.00 50.05 C ATOM 170 C PHE A 12 -12.811 2.154 -4.521 1.00 31.13 C ATOM 171 O PHE A 12 -13.746 2.556 -3.827 1.00 43.21 O ATOM 172 CB PHE A 12 -10.770 1.667 -3.158 1.00 11.54 C ATOM 173 CG PHE A 12 -10.270 0.748 -2.080 1.00 73.13 C ATOM 174 CD1 PHE A 12 -10.178 -0.616 -2.304 1.00 22.43 C ATOM 175 CD2 PHE A 12 -9.892 1.248 -0.845 1.00 34.24 C ATOM 176 CE1 PHE A 12 -9.719 -1.465 -1.314 1.00 0.22 C ATOM 177 CE2 PHE A 12 -9.432 0.404 0.149 1.00 14.31 C ATOM 178 CZ PHE A 12 -9.345 -0.954 -0.086 1.00 44.34 C ATOM 0 H PHE A 12 -10.311 0.484 -5.286 1.00 1.50 H new ATOM 0 HA PHE A 12 -12.459 0.363 -3.407 1.00 50.05 H new ATOM 0 HB2 PHE A 12 -9.936 1.946 -3.802 1.00 11.54 H new ATOM 0 HB3 PHE A 12 -11.140 2.584 -2.700 1.00 11.54 H new ATOM 0 HD1 PHE A 12 -10.468 -1.021 -3.262 1.00 22.43 H new ATOM 0 HD2 PHE A 12 -9.957 2.309 -0.656 1.00 34.24 H new ATOM 0 HE1 PHE A 12 -9.653 -2.527 -1.500 1.00 0.22 H new ATOM 0 HE2 PHE A 12 -9.141 0.806 1.108 1.00 14.31 H new ATOM 0 HZ PHE A 12 -8.985 -1.615 0.688 1.00 44.34 H new ATOM 188 N ILE A 13 -12.549 2.634 -5.732 1.00 12.04 N ATOM 189 CA ILE A 13 -13.364 3.685 -6.329 1.00 71.50 C ATOM 190 C ILE A 13 -14.695 3.131 -6.828 1.00 3.32 C ATOM 191 O ILE A 13 -15.740 3.761 -6.668 1.00 53.34 O ATOM 192 CB ILE A 13 -12.633 4.367 -7.501 1.00 31.45 C ATOM 193 CG1 ILE A 13 -11.659 5.423 -6.976 1.00 43.42 C ATOM 194 CG2 ILE A 13 -13.636 4.992 -8.459 1.00 21.24 C ATOM 195 CD1 ILE A 13 -12.339 6.574 -6.268 1.00 41.12 C ATOM 0 H ILE A 13 -11.779 2.312 -6.319 1.00 12.04 H new ATOM 0 HA ILE A 13 -13.549 4.423 -5.548 1.00 71.50 H new ATOM 0 HB ILE A 13 -12.064 3.613 -8.044 1.00 31.45 H new ATOM 0 HG12 ILE A 13 -10.957 4.949 -6.290 1.00 43.42 H new ATOM 0 HG13 ILE A 13 -11.075 5.814 -7.810 1.00 43.42 H new ATOM 0 HG21 ILE A 13 -13.104 5.470 -9.282 1.00 21.24 H new ATOM 0 HG22 ILE A 13 -14.294 4.217 -8.853 1.00 21.24 H new ATOM 0 HG23 ILE A 13 -14.230 5.737 -7.929 1.00 21.24 H new ATOM 0 HD11 ILE A 13 -11.587 7.284 -5.923 1.00 41.12 H new ATOM 0 HD12 ILE A 13 -13.020 7.073 -6.957 1.00 41.12 H new ATOM 0 HD13 ILE A 13 -12.900 6.195 -5.414 1.00 41.12 H new ATOM 207 N VAL A 14 -14.648 1.948 -7.431 1.00 75.24 N ATOM 208 CA VAL A 14 -15.851 1.307 -7.951 1.00 44.22 C ATOM 209 C VAL A 14 -16.743 0.812 -6.819 1.00 12.53 C ATOM 210 O VAL A 14 -17.942 0.606 -7.005 1.00 35.30 O ATOM 211 CB VAL A 14 -15.502 0.122 -8.871 1.00 30.23 C ATOM 212 CG1 VAL A 14 -16.768 -0.549 -9.381 1.00 53.42 C ATOM 213 CG2 VAL A 14 -14.630 0.584 -10.028 1.00 40.32 C ATOM 0 H VAL A 14 -13.791 1.414 -7.572 1.00 75.24 H new ATOM 0 HA VAL A 14 -16.387 2.060 -8.528 1.00 44.22 H new ATOM 0 HB VAL A 14 -14.939 -0.611 -8.293 1.00 30.23 H new ATOM 0 HG11 VAL A 14 -16.502 -1.384 -10.029 1.00 53.42 H new ATOM 0 HG12 VAL A 14 -17.350 -0.917 -8.536 1.00 53.42 H new ATOM 0 HG13 VAL A 14 -17.361 0.172 -9.943 1.00 53.42 H new ATOM 0 HG21 VAL A 14 -14.393 -0.266 -10.667 1.00 40.32 H new ATOM 0 HG22 VAL A 14 -15.164 1.337 -10.608 1.00 40.32 H new ATOM 0 HG23 VAL A 14 -13.707 1.013 -9.639 1.00 40.32 H new ATOM 223 N ARG A 15 -16.150 0.625 -5.644 1.00 73.02 N ATOM 224 CA ARG A 15 -16.892 0.154 -4.481 1.00 24.43 C ATOM 225 C ARG A 15 -17.634 1.304 -3.806 1.00 61.34 C ATOM 226 O ARG A 15 -18.767 1.142 -3.351 1.00 3.14 O ATOM 227 CB ARG A 15 -15.944 -0.512 -3.481 1.00 11.32 C ATOM 228 CG ARG A 15 -15.789 0.262 -2.181 1.00 61.55 C ATOM 229 CD ARG A 15 -14.850 -0.449 -1.219 1.00 41.12 C ATOM 230 NE ARG A 15 -15.408 -0.533 0.128 1.00 61.42 N ATOM 231 CZ ARG A 15 -16.343 -1.408 0.483 1.00 42.15 C ATOM 232 NH1 ARG A 15 -16.821 -2.268 -0.405 1.00 74.34 N ATOM 233 NH2 ARG A 15 -16.800 -1.423 1.728 1.00 74.11 N ATOM 0 H ARG A 15 -15.159 0.792 -5.473 1.00 73.02 H new ATOM 0 HA ARG A 15 -17.625 -0.578 -4.821 1.00 24.43 H new ATOM 0 HB2 ARG A 15 -16.311 -1.513 -3.256 1.00 11.32 H new ATOM 0 HB3 ARG A 15 -14.964 -0.628 -3.944 1.00 11.32 H new ATOM 0 HG2 ARG A 15 -15.406 1.260 -2.394 1.00 61.55 H new ATOM 0 HG3 ARG A 15 -16.765 0.388 -1.712 1.00 61.55 H new ATOM 0 HD2 ARG A 15 -14.644 -1.453 -1.589 1.00 41.12 H new ATOM 0 HD3 ARG A 15 -13.898 0.080 -1.185 1.00 41.12 H new ATOM 0 HE ARG A 15 -15.061 0.115 0.835 1.00 61.42 H new ATOM 0 HH11 ARG A 15 -16.471 -2.259 -1.363 1.00 74.34 H new ATOM 0 HH12 ARG A 15 -17.539 -2.939 -0.130 1.00 74.34 H new ATOM 0 HH21 ARG A 15 -16.434 -0.763 2.414 1.00 74.11 H new ATOM 0 HH22 ARG A 15 -17.518 -2.095 2.000 1.00 74.11 H new ATOM 247 N CYS A 16 -16.988 2.463 -3.747 1.00 14.05 N ATOM 248 CA CYS A 16 -17.587 3.640 -3.127 1.00 4.23 C ATOM 249 C CYS A 16 -18.461 4.394 -4.123 1.00 42.43 C ATOM 250 O CYS A 16 -19.491 4.959 -3.757 1.00 71.03 O ATOM 251 CB CYS A 16 -16.497 4.565 -2.583 1.00 41.43 C ATOM 252 SG CYS A 16 -15.437 3.803 -1.333 1.00 30.24 S ATOM 0 H CYS A 16 -16.051 2.613 -4.120 1.00 14.05 H new ATOM 0 HA CYS A 16 -18.215 3.306 -2.301 1.00 4.23 H new ATOM 0 HB2 CYS A 16 -15.876 4.904 -3.412 1.00 41.43 H new ATOM 0 HB3 CYS A 16 -16.967 5.450 -2.154 1.00 41.43 H new ATOM 0 HG CYS A 16 -14.489 3.133 -1.918 1.00 30.24 H new ATOM 258 N ALA A 17 -18.041 4.401 -5.384 1.00 71.43 N ATOM 259 CA ALA A 17 -18.786 5.085 -6.434 1.00 2.11 C ATOM 260 C ALA A 17 -20.172 4.475 -6.610 1.00 53.33 C ATOM 261 O ALA A 17 -21.149 5.187 -6.844 1.00 53.01 O ATOM 262 CB ALA A 17 -18.015 5.037 -7.745 1.00 32.01 C ATOM 0 H ALA A 17 -17.189 3.941 -5.703 1.00 71.43 H new ATOM 0 HA ALA A 17 -18.911 6.126 -6.137 1.00 2.11 H new ATOM 0 HB1 ALA A 17 -18.583 5.551 -8.520 1.00 32.01 H new ATOM 0 HB2 ALA A 17 -17.049 5.526 -7.617 1.00 32.01 H new ATOM 0 HB3 ALA A 17 -17.860 3.999 -8.038 1.00 32.01 H new ATOM 268 N PHE A 18 -20.251 3.154 -6.498 1.00 20.54 N ATOM 269 CA PHE A 18 -21.518 2.448 -6.646 1.00 73.45 C ATOM 270 C PHE A 18 -22.406 2.661 -5.424 1.00 75.12 C ATOM 271 O PHE A 18 -23.622 2.805 -5.546 1.00 14.41 O ATOM 272 CB PHE A 18 -21.272 0.952 -6.857 1.00 42.31 C ATOM 273 CG PHE A 18 -22.410 0.247 -7.538 1.00 0.22 C ATOM 274 CD1 PHE A 18 -22.540 0.284 -8.917 1.00 1.23 C ATOM 275 CD2 PHE A 18 -23.350 -0.452 -6.799 1.00 33.25 C ATOM 276 CE1 PHE A 18 -23.586 -0.364 -9.546 1.00 40.13 C ATOM 277 CE2 PHE A 18 -24.398 -1.102 -7.423 1.00 31.54 C ATOM 278 CZ PHE A 18 -24.517 -1.057 -8.798 1.00 22.30 C ATOM 0 H PHE A 18 -19.452 2.550 -6.305 1.00 20.54 H new ATOM 0 HA PHE A 18 -22.029 2.852 -7.520 1.00 73.45 H new ATOM 0 HB2 PHE A 18 -20.367 0.821 -7.450 1.00 42.31 H new ATOM 0 HB3 PHE A 18 -21.090 0.482 -5.890 1.00 42.31 H new ATOM 0 HD1 PHE A 18 -21.815 0.826 -9.507 1.00 1.23 H new ATOM 0 HD2 PHE A 18 -23.263 -0.490 -5.723 1.00 33.25 H new ATOM 0 HE1 PHE A 18 -23.675 -0.328 -10.622 1.00 40.13 H new ATOM 0 HE2 PHE A 18 -25.124 -1.645 -6.835 1.00 31.54 H new ATOM 0 HZ PHE A 18 -25.336 -1.563 -9.287 1.00 22.30 H new ATOM 288 N GLU A 19 -21.789 2.679 -4.247 1.00 61.51 N ATOM 289 CA GLU A 19 -22.524 2.873 -3.003 1.00 23.54 C ATOM 290 C GLU A 19 -22.863 4.346 -2.795 1.00 73.23 C ATOM 291 O GLU A 19 -23.846 4.681 -2.134 1.00 34.34 O ATOM 292 CB GLU A 19 -21.708 2.354 -1.817 1.00 3.25 C ATOM 293 CG GLU A 19 -22.201 2.859 -0.471 1.00 52.21 C ATOM 294 CD GLU A 19 -22.051 1.828 0.630 1.00 21.41 C ATOM 295 OE1 GLU A 19 -22.586 0.710 0.472 1.00 3.01 O ATOM 296 OE2 GLU A 19 -21.399 2.137 1.649 1.00 14.42 O ATOM 0 H GLU A 19 -20.783 2.562 -4.129 1.00 61.51 H new ATOM 0 HA GLU A 19 -23.455 2.310 -3.069 1.00 23.54 H new ATOM 0 HB2 GLU A 19 -21.734 1.264 -1.818 1.00 3.25 H new ATOM 0 HB3 GLU A 19 -20.667 2.648 -1.947 1.00 3.25 H new ATOM 0 HG2 GLU A 19 -21.647 3.758 -0.200 1.00 52.21 H new ATOM 0 HG3 GLU A 19 -23.250 3.144 -0.556 1.00 52.21 H new ATOM 303 N HIS A 20 -22.042 5.222 -3.365 1.00 52.22 N ATOM 304 CA HIS A 20 -22.255 6.660 -3.243 1.00 42.04 C ATOM 305 C HIS A 20 -23.474 7.099 -4.049 1.00 44.24 C ATOM 306 O HIS A 20 -24.214 7.992 -3.637 1.00 32.55 O ATOM 307 CB HIS A 20 -21.016 7.422 -3.715 1.00 23.23 C ATOM 308 CG HIS A 20 -21.105 8.901 -3.501 1.00 1.52 C ATOM 309 ND1 HIS A 20 -21.524 9.779 -4.478 1.00 43.33 N ATOM 310 CD2 HIS A 20 -20.828 9.657 -2.412 1.00 70.13 C ATOM 311 CE1 HIS A 20 -21.499 11.011 -4.001 1.00 22.11 C ATOM 312 NE2 HIS A 20 -21.081 10.964 -2.749 1.00 3.11 N ATOM 0 H HIS A 20 -21.224 4.962 -3.916 1.00 52.22 H new ATOM 0 HA HIS A 20 -22.435 6.888 -2.192 1.00 42.04 H new ATOM 0 HB2 HIS A 20 -20.142 7.039 -3.189 1.00 23.23 H new ATOM 0 HB3 HIS A 20 -20.861 7.225 -4.776 1.00 23.23 H new ATOM 0 HD2 HIS A 20 -20.474 9.299 -1.457 1.00 70.13 H new ATOM 0 HE1 HIS A 20 -21.774 11.904 -4.543 1.00 22.11 H new ATOM 0 HE2 HIS A 20 -20.965 11.768 -2.132 1.00 3.11 H new ATOM 320 N SER A 21 -23.675 6.467 -5.201 1.00 64.02 N ATOM 321 CA SER A 21 -24.801 6.796 -6.067 1.00 62.32 C ATOM 322 C SER A 21 -26.062 6.063 -5.620 1.00 10.00 C ATOM 323 O SER A 21 -27.170 6.589 -5.727 1.00 42.32 O ATOM 324 CB SER A 21 -24.477 6.437 -7.519 1.00 3.32 C ATOM 325 OG SER A 21 -23.259 7.034 -7.932 1.00 35.31 O ATOM 0 H SER A 21 -23.073 5.724 -5.556 1.00 64.02 H new ATOM 0 HA SER A 21 -24.980 7.869 -5.996 1.00 62.32 H new ATOM 0 HB2 SER A 21 -24.408 5.354 -7.623 1.00 3.32 H new ATOM 0 HB3 SER A 21 -25.287 6.769 -8.169 1.00 3.32 H new ATOM 0 HG SER A 21 -22.506 6.493 -7.616 1.00 35.31 H new ATOM 331 N ARG A 22 -25.885 4.845 -5.118 1.00 42.22 N ATOM 332 CA ARG A 22 -27.008 4.039 -4.656 1.00 24.45 C ATOM 333 C ARG A 22 -27.807 4.781 -3.589 1.00 54.20 C ATOM 334 O ARG A 22 -29.038 4.759 -3.594 1.00 73.42 O ATOM 335 CB ARG A 22 -26.509 2.704 -4.097 1.00 40.45 C ATOM 336 CG ARG A 22 -27.519 1.575 -4.225 1.00 2.53 C ATOM 337 CD ARG A 22 -27.037 0.315 -3.524 1.00 5.12 C ATOM 338 NE ARG A 22 -27.840 0.003 -2.345 1.00 31.20 N ATOM 339 CZ ARG A 22 -29.015 -0.615 -2.399 1.00 1.10 C ATOM 340 NH1 ARG A 22 -29.520 -0.985 -3.568 1.00 10.23 N ATOM 341 NH2 ARG A 22 -29.687 -0.864 -1.282 1.00 63.22 N ATOM 0 H ARG A 22 -24.975 4.395 -5.021 1.00 42.22 H new ATOM 0 HA ARG A 22 -27.661 3.848 -5.508 1.00 24.45 H new ATOM 0 HB2 ARG A 22 -25.593 2.422 -4.616 1.00 40.45 H new ATOM 0 HB3 ARG A 22 -26.252 2.833 -3.046 1.00 40.45 H new ATOM 0 HG2 ARG A 22 -28.472 1.888 -3.799 1.00 2.53 H new ATOM 0 HG3 ARG A 22 -27.696 1.361 -5.279 1.00 2.53 H new ATOM 0 HD2 ARG A 22 -27.074 -0.523 -4.220 1.00 5.12 H new ATOM 0 HD3 ARG A 22 -25.995 0.440 -3.230 1.00 5.12 H new ATOM 0 HE ARG A 22 -27.479 0.274 -1.430 1.00 31.20 H new ATOM 0 HH11 ARG A 22 -29.006 -0.795 -4.428 1.00 10.23 H new ATOM 0 HH12 ARG A 22 -30.422 -1.459 -3.607 1.00 10.23 H new ATOM 0 HH21 ARG A 22 -29.302 -0.581 -0.381 1.00 63.22 H new ATOM 0 HH22 ARG A 22 -30.589 -1.338 -1.324 1.00 63.22 H new ATOM 355 N ARG A 23 -27.099 5.438 -2.676 1.00 33.31 N ATOM 356 CA ARG A 23 -27.743 6.185 -1.602 1.00 41.34 C ATOM 357 C ARG A 23 -28.679 7.250 -2.167 1.00 5.43 C ATOM 358 O ARG A 23 -29.667 7.622 -1.533 1.00 43.44 O ATOM 359 CB ARG A 23 -26.690 6.839 -0.705 1.00 54.33 C ATOM 360 CG ARG A 23 -27.203 8.057 0.047 1.00 64.14 C ATOM 361 CD ARG A 23 -26.468 8.248 1.364 1.00 21.43 C ATOM 362 NE ARG A 23 -25.033 8.437 1.169 1.00 60.55 N ATOM 363 CZ ARG A 23 -24.193 8.753 2.148 1.00 51.12 C ATOM 364 NH1 ARG A 23 -24.642 8.915 3.385 1.00 75.14 N ATOM 365 NH2 ARG A 23 -22.901 8.908 1.891 1.00 44.12 N ATOM 0 H ARG A 23 -26.080 5.468 -2.659 1.00 33.31 H new ATOM 0 HA ARG A 23 -28.332 5.486 -1.008 1.00 41.34 H new ATOM 0 HB2 ARG A 23 -26.330 6.103 0.014 1.00 54.33 H new ATOM 0 HB3 ARG A 23 -25.836 7.132 -1.316 1.00 54.33 H new ATOM 0 HG2 ARG A 23 -27.081 8.946 -0.572 1.00 64.14 H new ATOM 0 HG3 ARG A 23 -28.270 7.946 0.237 1.00 64.14 H new ATOM 0 HD2 ARG A 23 -26.879 9.112 1.886 1.00 21.43 H new ATOM 0 HD3 ARG A 23 -26.636 7.380 2.002 1.00 21.43 H new ATOM 0 HE ARG A 23 -24.655 8.320 0.229 1.00 60.55 H new ATOM 0 HH11 ARG A 23 -25.635 8.797 3.587 1.00 75.14 H new ATOM 0 HH12 ARG A 23 -23.995 9.158 4.135 1.00 75.14 H new ATOM 0 HH21 ARG A 23 -22.552 8.785 0.941 1.00 44.12 H new ATOM 0 HH22 ARG A 23 -22.257 9.151 2.644 1.00 44.12 H new ATOM 379 N PHE A 24 -28.360 7.738 -3.361 1.00 63.22 N ATOM 380 CA PHE A 24 -29.171 8.761 -4.011 1.00 5.34 C ATOM 381 C PHE A 24 -30.367 8.137 -4.722 1.00 72.21 C ATOM 382 O PHE A 24 -31.473 8.679 -4.697 1.00 4.23 O ATOM 383 CB PHE A 24 -28.325 9.554 -5.010 1.00 32.31 C ATOM 384 CG PHE A 24 -28.980 10.823 -5.476 1.00 31.44 C ATOM 385 CD1 PHE A 24 -30.068 10.782 -6.333 1.00 43.31 C ATOM 386 CD2 PHE A 24 -28.508 12.056 -5.056 1.00 62.22 C ATOM 387 CE1 PHE A 24 -30.673 11.948 -6.763 1.00 40.12 C ATOM 388 CE2 PHE A 24 -29.109 13.225 -5.483 1.00 32.24 C ATOM 389 CZ PHE A 24 -30.192 13.171 -6.338 1.00 53.01 C ATOM 0 H PHE A 24 -27.545 7.441 -3.898 1.00 63.22 H new ATOM 0 HA PHE A 24 -29.542 9.438 -3.242 1.00 5.34 H new ATOM 0 HB2 PHE A 24 -27.367 9.797 -4.550 1.00 32.31 H new ATOM 0 HB3 PHE A 24 -28.114 8.925 -5.875 1.00 32.31 H new ATOM 0 HD1 PHE A 24 -30.448 9.828 -6.669 1.00 43.31 H new ATOM 0 HD2 PHE A 24 -27.661 12.104 -4.388 1.00 62.22 H new ATOM 0 HE1 PHE A 24 -31.521 11.903 -7.431 1.00 40.12 H new ATOM 0 HE2 PHE A 24 -28.732 14.180 -5.148 1.00 32.24 H new ATOM 0 HZ PHE A 24 -30.662 14.083 -6.674 1.00 53.01 H new ATOM 399 N THR A 25 -30.139 6.992 -5.358 1.00 63.20 N ATOM 400 CA THR A 25 -31.196 6.293 -6.078 1.00 42.43 C ATOM 401 C THR A 25 -31.973 5.367 -5.151 1.00 35.41 C ATOM 402 O THR A 25 -33.060 4.899 -5.492 1.00 55.40 O ATOM 403 CB THR A 25 -30.628 5.470 -7.250 1.00 52.41 C ATOM 404 OG1 THR A 25 -31.672 5.155 -8.178 1.00 41.13 O ATOM 405 CG2 THR A 25 -29.984 4.187 -6.748 1.00 34.20 C ATOM 0 H THR A 25 -29.231 6.529 -5.389 1.00 63.20 H new ATOM 0 HA THR A 25 -31.868 7.056 -6.471 1.00 42.43 H new ATOM 0 HB THR A 25 -29.866 6.068 -7.750 1.00 52.41 H new ATOM 0 HG1 THR A 25 -32.452 4.817 -7.690 1.00 41.13 H new ATOM 0 HG21 THR A 25 -29.590 3.623 -7.593 1.00 34.20 H new ATOM 0 HG22 THR A 25 -29.171 4.431 -6.064 1.00 34.20 H new ATOM 0 HG23 THR A 25 -30.729 3.586 -6.226 1.00 34.20 H new TER 413 THR A 25