USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 143:sc= 0.0149 (180deg=-0.137) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.0185 (180deg=-0.269) USER MOD Single : A 14 SER OG : rot 180:sc= -0.0728 USER MOD Single : A 25 ASN : amide:sc= -2.58 K(o=-2.6,f=-9.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.214 2.457 3.734 1.00 64.13 N ATOM 2 CA CYS A 1 -1.819 2.706 4.042 1.00 12.34 C ATOM 3 C CYS A 1 -1.423 3.951 3.280 1.00 22.15 C ATOM 4 O CYS A 1 -0.272 4.176 2.930 1.00 60.12 O ATOM 5 CB CYS A 1 -0.956 1.506 3.639 1.00 3.44 C ATOM 6 SG CYS A 1 -1.392 -0.041 4.508 1.00 33.22 S ATOM 0 H3 CYS A 1 -3.376 1.432 3.662 1.00 64.13 H new ATOM 0 HA CYS A 1 -1.669 2.850 5.112 1.00 12.34 H new ATOM 0 HB2 CYS A 1 -1.050 1.347 2.565 1.00 3.44 H new ATOM 0 HB3 CYS A 1 0.090 1.740 3.836 1.00 3.44 H new ATOM 11 N GLU A 2 -2.416 4.772 3.062 1.00 44.50 N ATOM 12 CA GLU A 2 -2.275 5.986 2.323 1.00 62.23 C ATOM 13 C GLU A 2 -1.941 7.105 3.275 1.00 60.00 C ATOM 14 O GLU A 2 -2.501 7.186 4.377 1.00 53.21 O ATOM 15 CB GLU A 2 -3.563 6.275 1.592 1.00 20.42 C ATOM 16 CG GLU A 2 -3.973 5.155 0.644 1.00 23.30 C ATOM 17 CD GLU A 2 -5.339 5.358 0.073 1.00 74.42 C ATOM 18 OE1 GLU A 2 -5.558 6.372 -0.616 1.00 31.43 O1- ATOM 19 OE2 GLU A 2 -6.239 4.532 0.347 1.00 2.23 O ATOM 0 H GLU A 2 -3.363 4.607 3.403 1.00 44.50 H new ATOM 0 HA GLU A 2 -1.472 5.893 1.592 1.00 62.23 H new ATOM 0 HB2 GLU A 2 -4.359 6.438 2.319 1.00 20.42 H new ATOM 0 HB3 GLU A 2 -3.454 7.201 1.027 1.00 20.42 H new ATOM 0 HG2 GLU A 2 -3.250 5.088 -0.169 1.00 23.30 H new ATOM 0 HG3 GLU A 2 -3.943 4.204 1.176 1.00 23.30 H new ATOM 26 N ALA A 3 -1.066 7.947 2.858 1.00 64.22 N ATOM 27 CA ALA A 3 -0.556 9.012 3.659 1.00 32.04 C ATOM 28 C ALA A 3 -0.002 10.058 2.728 1.00 40.25 C ATOM 29 O ALA A 3 0.727 9.737 1.793 1.00 3.43 O ATOM 30 CB ALA A 3 0.512 8.476 4.589 1.00 12.32 C ATOM 0 H ALA A 3 -0.669 7.917 1.919 1.00 64.22 H new ATOM 0 HA ALA A 3 -1.337 9.455 4.276 1.00 32.04 H new ATOM 0 HB1 ALA A 3 0.902 9.289 5.201 1.00 12.32 H new ATOM 0 HB2 ALA A 3 0.082 7.710 5.234 1.00 12.32 H new ATOM 0 HB3 ALA A 3 1.322 8.043 4.002 1.00 12.32 H new ATOM 36 N ILE A 4 -0.385 11.276 2.931 1.00 31.51 N ATOM 37 CA ILE A 4 -0.017 12.344 2.025 1.00 14.03 C ATOM 38 C ILE A 4 1.282 13.045 2.440 1.00 53.33 C ATOM 39 O ILE A 4 2.026 13.537 1.593 1.00 11.02 O ATOM 40 CB ILE A 4 -1.192 13.358 1.826 1.00 52.32 C ATOM 41 CG1 ILE A 4 -2.451 12.600 1.353 1.00 50.35 C ATOM 42 CG2 ILE A 4 -0.823 14.450 0.812 1.00 70.45 C ATOM 43 CD1 ILE A 4 -3.681 13.468 1.176 1.00 34.43 C ATOM 0 H ILE A 4 -0.959 11.570 3.721 1.00 31.51 H new ATOM 0 HA ILE A 4 0.181 11.882 1.058 1.00 14.03 H new ATOM 0 HB ILE A 4 -1.392 13.844 2.781 1.00 52.32 H new ATOM 0 HG12 ILE A 4 -2.229 12.110 0.405 1.00 50.35 H new ATOM 0 HG13 ILE A 4 -2.678 11.814 2.073 1.00 50.35 H new ATOM 0 HG21 ILE A 4 -1.661 15.138 0.697 1.00 70.45 H new ATOM 0 HG22 ILE A 4 0.050 14.997 1.168 1.00 70.45 H new ATOM 0 HG23 ILE A 4 -0.596 13.991 -0.150 1.00 70.45 H new ATOM 0 HD11 ILE A 4 -4.516 12.852 0.842 1.00 34.43 H new ATOM 0 HD12 ILE A 4 -3.934 13.938 2.126 1.00 34.43 H new ATOM 0 HD13 ILE A 4 -3.479 14.239 0.432 1.00 34.43 H new ATOM 55 N TYR A 5 1.598 13.052 3.701 1.00 31.44 N ATOM 56 CA TYR A 5 2.824 13.706 4.130 1.00 43.13 C ATOM 57 C TYR A 5 3.949 12.726 4.073 1.00 13.24 C ATOM 58 O TYR A 5 5.025 13.020 3.569 1.00 40.51 O ATOM 59 CB TYR A 5 2.709 14.264 5.546 1.00 33.13 C ATOM 60 CG TYR A 5 3.912 15.096 5.967 1.00 62.01 C ATOM 61 CD1 TYR A 5 4.048 16.413 5.548 1.00 34.23 C ATOM 62 CD2 TYR A 5 4.910 14.563 6.772 1.00 21.31 C ATOM 63 CE1 TYR A 5 5.133 17.172 5.920 1.00 11.12 C ATOM 64 CE2 TYR A 5 6.001 15.319 7.145 1.00 11.34 C ATOM 65 CZ TYR A 5 6.107 16.620 6.719 1.00 5.30 C ATOM 66 OH TYR A 5 7.196 17.374 7.093 1.00 12.43 O ATOM 0 H TYR A 5 1.046 12.626 4.445 1.00 31.44 H new ATOM 0 HA TYR A 5 3.010 14.543 3.458 1.00 43.13 H new ATOM 0 HB2 TYR A 5 1.810 14.877 5.615 1.00 33.13 H new ATOM 0 HB3 TYR A 5 2.586 13.437 6.246 1.00 33.13 H new ATOM 0 HD1 TYR A 5 3.287 16.850 4.918 1.00 34.23 H new ATOM 0 HD2 TYR A 5 4.830 13.541 7.111 1.00 21.31 H new ATOM 0 HE1 TYR A 5 5.220 18.196 5.587 1.00 11.12 H new ATOM 0 HE2 TYR A 5 6.770 14.889 7.770 1.00 11.34 H new ATOM 0 HH TYR A 5 7.789 16.835 7.657 1.00 12.43 H new ATOM 76 N ALA A 6 3.691 11.561 4.546 1.00 24.33 N ATOM 77 CA ALA A 6 4.697 10.536 4.572 1.00 64.42 C ATOM 78 C ALA A 6 4.118 9.226 4.135 1.00 30.35 C ATOM 79 O ALA A 6 3.599 8.466 4.952 1.00 54.34 O ATOM 80 CB ALA A 6 5.350 10.426 5.947 1.00 5.00 C ATOM 0 H ALA A 6 2.787 11.282 4.926 1.00 24.33 H new ATOM 0 HA ALA A 6 5.482 10.814 3.868 1.00 64.42 H new ATOM 0 HB1 ALA A 6 6.106 9.641 5.929 1.00 5.00 H new ATOM 0 HB2 ALA A 6 5.819 11.376 6.204 1.00 5.00 H new ATOM 0 HB3 ALA A 6 4.592 10.183 6.691 1.00 5.00 H new ATOM 86 N ALA A 7 4.123 9.009 2.844 1.00 44.14 N ATOM 87 CA ALA A 7 3.635 7.785 2.274 1.00 35.24 C ATOM 88 C ALA A 7 4.602 6.657 2.596 1.00 74.05 C ATOM 89 O ALA A 7 5.803 6.774 2.323 1.00 24.11 O ATOM 90 CB ALA A 7 3.454 7.934 0.772 1.00 1.24 C ATOM 0 H ALA A 7 4.468 9.681 2.158 1.00 44.14 H new ATOM 0 HA ALA A 7 2.662 7.548 2.705 1.00 35.24 H new ATOM 0 HB1 ALA A 7 3.084 6.997 0.355 1.00 1.24 H new ATOM 0 HB2 ALA A 7 2.737 8.730 0.569 1.00 1.24 H new ATOM 0 HB3 ALA A 7 4.411 8.182 0.313 1.00 1.24 H new ATOM 96 N PRO A 8 4.114 5.583 3.228 1.00 0.00 N ATOM 97 CA PRO A 8 4.940 4.447 3.592 1.00 20.23 C ATOM 98 C PRO A 8 5.473 3.712 2.371 1.00 73.02 C ATOM 99 O PRO A 8 4.719 3.081 1.610 1.00 53.53 O ATOM 100 CB PRO A 8 4.010 3.548 4.401 1.00 75.13 C ATOM 101 CG PRO A 8 2.642 3.948 3.998 1.00 14.44 C ATOM 102 CD PRO A 8 2.715 5.402 3.654 1.00 43.55 C ATOM 0 HA PRO A 8 5.824 4.756 4.150 1.00 20.23 H new ATOM 0 HB2 PRO A 8 4.193 2.495 4.185 1.00 75.13 H new ATOM 0 HB3 PRO A 8 4.162 3.685 5.472 1.00 75.13 H new ATOM 0 HG2 PRO A 8 2.301 3.363 3.144 1.00 14.44 H new ATOM 0 HG3 PRO A 8 1.932 3.775 4.807 1.00 14.44 H new ATOM 0 HD2 PRO A 8 2.016 5.662 2.859 1.00 43.55 H new ATOM 0 HD3 PRO A 8 2.471 6.030 4.511 1.00 43.55 H new ATOM 110 N LYS A 9 6.753 3.832 2.167 1.00 61.51 N ATOM 111 CA LYS A 9 7.415 3.190 1.063 1.00 74.33 C ATOM 112 C LYS A 9 7.699 1.727 1.380 1.00 3.00 C ATOM 113 O LYS A 9 7.822 1.344 2.563 1.00 31.20 O ATOM 114 CB LYS A 9 8.680 3.961 0.671 1.00 64.42 C ATOM 115 CG LYS A 9 9.615 4.273 1.821 1.00 62.45 C ATOM 116 CD LYS A 9 10.814 5.073 1.347 1.00 12.11 C ATOM 117 CE LYS A 9 11.754 5.393 2.494 1.00 64.35 C ATOM 118 NZ LYS A 9 12.291 4.170 3.121 1.00 74.43 N1+ ATOM 0 H LYS A 9 7.372 4.380 2.764 1.00 61.51 H new ATOM 0 HA LYS A 9 6.752 3.203 0.198 1.00 74.33 H new ATOM 0 HB2 LYS A 9 9.225 3.382 -0.075 1.00 64.42 H new ATOM 0 HB3 LYS A 9 8.386 4.897 0.196 1.00 64.42 H new ATOM 0 HG2 LYS A 9 9.080 4.833 2.587 1.00 62.45 H new ATOM 0 HG3 LYS A 9 9.952 3.345 2.282 1.00 62.45 H new ATOM 0 HD2 LYS A 9 11.349 4.511 0.582 1.00 12.11 H new ATOM 0 HD3 LYS A 9 10.475 5.999 0.883 1.00 12.11 H new ATOM 0 HE2 LYS A 9 12.578 6.006 2.128 1.00 64.35 H new ATOM 0 HE3 LYS A 9 11.226 5.983 3.243 1.00 64.35 H new ATOM 0 HZ1 LYS A 9 13.097 4.417 3.730 1.00 74.43 H new ATOM 0 HZ2 LYS A 9 11.549 3.719 3.694 1.00 74.43 H new ATOM 0 HZ3 LYS A 9 12.606 3.510 2.381 1.00 74.43 H new ATOM 132 N CYS A 10 7.785 0.921 0.362 1.00 33.55 N ATOM 133 CA CYS A 10 7.972 -0.499 0.524 1.00 31.11 C ATOM 134 C CYS A 10 9.012 -1.027 -0.434 1.00 0.30 C ATOM 135 O CYS A 10 9.237 -0.461 -1.509 1.00 72.34 O ATOM 136 CB CYS A 10 6.653 -1.217 0.282 1.00 53.23 C ATOM 137 SG CYS A 10 5.893 -0.821 -1.326 1.00 75.33 S ATOM 0 H CYS A 10 7.728 1.227 -0.609 1.00 33.55 H new ATOM 0 HA CYS A 10 8.318 -0.682 1.541 1.00 31.11 H new ATOM 0 HB2 CYS A 10 6.818 -2.293 0.342 1.00 53.23 H new ATOM 0 HB3 CYS A 10 5.956 -0.957 1.078 1.00 53.23 H new ATOM 142 N ARG A 11 9.667 -2.077 -0.026 1.00 71.31 N ATOM 143 CA ARG A 11 10.630 -2.776 -0.847 1.00 54.02 C ATOM 144 C ARG A 11 9.962 -4.064 -1.280 1.00 4.44 C ATOM 145 O ARG A 11 10.161 -4.566 -2.390 1.00 71.14 O ATOM 146 CB ARG A 11 11.824 -3.143 0.008 1.00 22.24 C ATOM 147 CG ARG A 11 12.421 -1.991 0.779 1.00 74.13 C ATOM 148 CD ARG A 11 13.263 -2.523 1.905 1.00 41.40 C ATOM 149 NE ARG A 11 12.455 -3.368 2.812 1.00 62.35 N ATOM 150 CZ ARG A 11 12.948 -4.281 3.649 1.00 0.22 C ATOM 151 NH1 ARG A 11 14.247 -4.533 3.668 1.00 13.14 N1+ ATOM 152 NH2 ARG A 11 12.131 -4.946 4.449 1.00 52.13 N ATOM 0 H ARG A 11 9.549 -2.483 0.902 1.00 71.31 H new ATOM 0 HA ARG A 11 10.948 -2.167 -1.693 1.00 54.02 H new ATOM 0 HB2 ARG A 11 11.525 -3.919 0.713 1.00 22.24 H new ATOM 0 HB3 ARG A 11 12.594 -3.573 -0.632 1.00 22.24 H new ATOM 0 HG2 ARG A 11 13.028 -1.373 0.118 1.00 74.13 H new ATOM 0 HG3 ARG A 11 11.629 -1.354 1.173 1.00 74.13 H new ATOM 0 HD2 ARG A 11 14.092 -3.104 1.502 1.00 41.40 H new ATOM 0 HD3 ARG A 11 13.697 -1.694 2.464 1.00 41.40 H new ATOM 0 HE ARG A 11 11.443 -3.242 2.796 1.00 62.35 H new ATOM 0 HH11 ARG A 11 14.874 -4.028 3.041 1.00 13.14 H new ATOM 0 HH12 ARG A 11 14.622 -5.232 4.309 1.00 13.14 H new ATOM 0 HH21 ARG A 11 11.129 -4.759 4.424 1.00 52.13 H new ATOM 0 HH22 ARG A 11 12.503 -5.646 5.091 1.00 52.13 H new ATOM 166 N ARG A 12 9.191 -4.597 -0.354 1.00 53.02 N ATOM 167 CA ARG A 12 8.444 -5.810 -0.514 1.00 42.23 C ATOM 168 C ARG A 12 7.067 -5.638 0.045 1.00 11.10 C ATOM 169 O ARG A 12 6.825 -4.746 0.858 1.00 72.54 O ATOM 170 CB ARG A 12 9.173 -6.972 0.156 1.00 3.24 C ATOM 171 CG ARG A 12 9.670 -6.677 1.560 1.00 24.11 C ATOM 172 CD ARG A 12 10.522 -7.803 2.107 1.00 52.21 C ATOM 173 NE ARG A 12 11.695 -8.066 1.272 1.00 43.12 N ATOM 174 CZ ARG A 12 12.885 -8.470 1.726 1.00 15.53 C ATOM 175 NH1 ARG A 12 13.122 -8.553 3.042 1.00 41.01 N1+ ATOM 176 NH2 ARG A 12 13.844 -8.762 0.863 1.00 31.24 N ATOM 0 H ARG A 12 9.069 -4.173 0.565 1.00 53.02 H new ATOM 0 HA ARG A 12 8.354 -6.040 -1.576 1.00 42.23 H new ATOM 0 HB2 ARG A 12 8.503 -7.831 0.194 1.00 3.24 H new ATOM 0 HB3 ARG A 12 10.023 -7.258 -0.464 1.00 3.24 H new ATOM 0 HG2 ARG A 12 10.250 -5.754 1.553 1.00 24.11 H new ATOM 0 HG3 ARG A 12 8.818 -6.513 2.220 1.00 24.11 H new ATOM 0 HD2 ARG A 12 10.846 -7.553 3.117 1.00 52.21 H new ATOM 0 HD3 ARG A 12 9.920 -8.709 2.180 1.00 52.21 H new ATOM 0 HE ARG A 12 11.596 -7.930 0.266 1.00 43.12 H new ATOM 0 HH11 ARG A 12 12.390 -8.307 3.709 1.00 41.01 H new ATOM 0 HH12 ARG A 12 14.034 -8.863 3.377 1.00 41.01 H new ATOM 0 HH21 ARG A 12 13.672 -8.678 -0.139 1.00 31.24 H new ATOM 0 HH22 ARG A 12 14.756 -9.071 1.199 1.00 31.24 H new ATOM 190 N ASP A 13 6.182 -6.505 -0.363 1.00 11.34 N ATOM 191 CA ASP A 13 4.785 -6.468 0.007 1.00 11.31 C ATOM 192 C ASP A 13 4.603 -6.659 1.477 1.00 52.33 C ATOM 193 O ASP A 13 3.696 -6.104 2.081 1.00 65.41 O ATOM 194 CB ASP A 13 4.024 -7.532 -0.749 1.00 64.33 C ATOM 195 CG ASP A 13 3.810 -7.206 -2.200 1.00 24.34 C ATOM 196 OD1 ASP A 13 4.697 -7.506 -3.027 1.00 31.12 O1- ATOM 197 OD2 ASP A 13 2.753 -6.655 -2.554 1.00 2.40 O ATOM 0 H ASP A 13 6.415 -7.282 -0.981 1.00 11.34 H new ATOM 0 HA ASP A 13 4.394 -5.485 -0.254 1.00 11.31 H new ATOM 0 HB2 ASP A 13 4.565 -8.475 -0.674 1.00 64.33 H new ATOM 0 HB3 ASP A 13 3.055 -7.681 -0.272 1.00 64.33 H new ATOM 202 N SER A 14 5.496 -7.401 2.055 1.00 31.20 N ATOM 203 CA SER A 14 5.481 -7.664 3.474 1.00 41.43 C ATOM 204 C SER A 14 5.815 -6.423 4.309 1.00 74.42 C ATOM 205 O SER A 14 5.568 -6.388 5.518 1.00 24.30 O ATOM 206 CB SER A 14 6.401 -8.804 3.779 1.00 31.00 C ATOM 207 OG SER A 14 7.630 -8.670 3.090 1.00 3.25 O ATOM 0 H SER A 14 6.266 -7.848 1.557 1.00 31.20 H new ATOM 0 HA SER A 14 4.465 -7.941 3.757 1.00 41.43 H new ATOM 0 HB2 SER A 14 6.586 -8.848 4.852 1.00 31.00 H new ATOM 0 HB3 SER A 14 5.925 -9.744 3.499 1.00 31.00 H new ATOM 0 HG SER A 14 8.212 -9.427 3.309 1.00 3.25 H new ATOM 213 N ASP A 15 6.362 -5.404 3.654 1.00 24.30 N ATOM 214 CA ASP A 15 6.622 -4.106 4.313 1.00 1.13 C ATOM 215 C ASP A 15 5.313 -3.379 4.522 1.00 43.01 C ATOM 216 O ASP A 15 5.233 -2.406 5.278 1.00 14.34 O ATOM 217 CB ASP A 15 7.559 -3.169 3.507 1.00 24.53 C ATOM 218 CG ASP A 15 8.984 -3.640 3.363 1.00 64.21 C ATOM 219 OD1 ASP A 15 9.611 -4.040 4.373 1.00 51.41 O1- ATOM 220 OD2 ASP A 15 9.523 -3.588 2.247 1.00 65.32 O ATOM 0 H ASP A 15 6.637 -5.440 2.672 1.00 24.30 H new ATOM 0 HA ASP A 15 7.120 -4.342 5.254 1.00 1.13 H new ATOM 0 HB2 ASP A 15 7.138 -3.033 2.511 1.00 24.53 H new ATOM 0 HB3 ASP A 15 7.565 -2.190 3.987 1.00 24.53 H new ATOM 225 N CYS A 16 4.305 -3.826 3.833 1.00 4.35 N ATOM 226 CA CYS A 16 3.020 -3.245 3.908 1.00 70.01 C ATOM 227 C CYS A 16 2.151 -4.081 4.838 1.00 11.23 C ATOM 228 O CYS A 16 2.032 -5.297 4.659 1.00 1.04 O ATOM 229 CB CYS A 16 2.440 -3.201 2.515 1.00 45.35 C ATOM 230 SG CYS A 16 3.530 -2.360 1.317 1.00 52.11 S ATOM 0 H CYS A 16 4.366 -4.619 3.195 1.00 4.35 H new ATOM 0 HA CYS A 16 3.069 -2.231 4.306 1.00 70.01 H new ATOM 0 HB2 CYS A 16 2.250 -4.219 2.174 1.00 45.35 H new ATOM 0 HB3 CYS A 16 1.478 -2.690 2.544 1.00 45.35 H new ATOM 235 N PRO A 17 1.591 -3.468 5.875 1.00 75.32 N ATOM 236 CA PRO A 17 0.745 -4.159 6.831 1.00 50.23 C ATOM 237 C PRO A 17 -0.737 -4.126 6.442 1.00 55.23 C ATOM 238 O PRO A 17 -1.117 -3.625 5.353 1.00 63.35 O ATOM 239 CB PRO A 17 0.965 -3.341 8.091 1.00 0.22 C ATOM 240 CG PRO A 17 1.136 -1.947 7.602 1.00 31.02 C ATOM 241 CD PRO A 17 1.758 -2.048 6.230 1.00 34.20 C ATOM 0 HA PRO A 17 0.990 -5.218 6.915 1.00 50.23 H new ATOM 0 HB2 PRO A 17 0.117 -3.422 8.771 1.00 0.22 H new ATOM 0 HB3 PRO A 17 1.845 -3.681 8.637 1.00 0.22 H new ATOM 0 HG2 PRO A 17 0.177 -1.431 7.556 1.00 31.02 H new ATOM 0 HG3 PRO A 17 1.774 -1.375 8.276 1.00 31.02 H new ATOM 0 HD2 PRO A 17 1.258 -1.395 5.515 1.00 34.20 H new ATOM 0 HD3 PRO A 17 2.809 -1.760 6.245 1.00 34.20 H new ATOM 249 N GLY A 18 -1.568 -4.645 7.332 1.00 21.31 N ATOM 250 CA GLY A 18 -2.993 -4.654 7.145 1.00 75.31 C ATOM 251 C GLY A 18 -3.412 -5.517 5.998 1.00 54.11 C ATOM 252 O GLY A 18 -3.436 -6.747 6.100 1.00 64.20 O ATOM 0 H GLY A 18 -1.262 -5.072 8.206 1.00 21.31 H new ATOM 0 HA2 GLY A 18 -3.474 -5.008 8.057 1.00 75.31 H new ATOM 0 HA3 GLY A 18 -3.341 -3.635 6.976 1.00 75.31 H new ATOM 256 N ALA A 19 -3.718 -4.888 4.909 1.00 12.34 N ATOM 257 CA ALA A 19 -4.140 -5.574 3.726 1.00 50.14 C ATOM 258 C ALA A 19 -3.499 -4.941 2.515 1.00 4.42 C ATOM 259 O ALA A 19 -3.838 -5.251 1.385 1.00 22.30 O ATOM 260 CB ALA A 19 -5.652 -5.517 3.623 1.00 41.42 C ATOM 0 H ALA A 19 -3.682 -3.873 4.813 1.00 12.34 H new ATOM 0 HA ALA A 19 -3.831 -6.618 3.775 1.00 50.14 H new ATOM 0 HB1 ALA A 19 -5.975 -6.039 2.722 1.00 41.42 H new ATOM 0 HB2 ALA A 19 -6.094 -5.994 4.498 1.00 41.42 H new ATOM 0 HB3 ALA A 19 -5.974 -4.477 3.575 1.00 41.42 H new ATOM 266 N CYS A 20 -2.537 -4.093 2.758 1.00 60.12 N ATOM 267 CA CYS A 20 -1.913 -3.352 1.706 1.00 72.12 C ATOM 268 C CYS A 20 -0.814 -4.170 1.059 1.00 43.33 C ATOM 269 O CYS A 20 -0.203 -5.033 1.696 1.00 42.25 O ATOM 270 CB CYS A 20 -1.333 -2.074 2.276 1.00 13.52 C ATOM 271 SG CYS A 20 -2.534 -1.041 3.167 1.00 51.21 S ATOM 0 H CYS A 20 -2.168 -3.900 3.689 1.00 60.12 H new ATOM 0 HA CYS A 20 -2.658 -3.114 0.947 1.00 72.12 H new ATOM 0 HB2 CYS A 20 -0.518 -2.329 2.953 1.00 13.52 H new ATOM 0 HB3 CYS A 20 -0.902 -1.490 1.463 1.00 13.52 H new ATOM 276 N ILE A 21 -0.574 -3.901 -0.186 1.00 43.35 N ATOM 277 CA ILE A 21 0.458 -4.549 -0.936 1.00 72.11 C ATOM 278 C ILE A 21 1.456 -3.496 -1.377 1.00 62.10 C ATOM 279 O ILE A 21 1.210 -2.284 -1.202 1.00 4.12 O ATOM 280 CB ILE A 21 -0.111 -5.298 -2.173 1.00 43.55 C ATOM 281 CG1 ILE A 21 -0.840 -4.329 -3.126 1.00 63.11 C ATOM 282 CG2 ILE A 21 -1.040 -6.417 -1.725 1.00 5.13 C ATOM 283 CD1 ILE A 21 -1.369 -4.987 -4.381 1.00 61.30 C ATOM 0 H ILE A 21 -1.100 -3.211 -0.721 1.00 43.35 H new ATOM 0 HA ILE A 21 0.940 -5.296 -0.305 1.00 72.11 H new ATOM 0 HB ILE A 21 0.723 -5.734 -2.723 1.00 43.55 H new ATOM 0 HG12 ILE A 21 -1.670 -3.866 -2.593 1.00 63.11 H new ATOM 0 HG13 ILE A 21 -0.156 -3.528 -3.408 1.00 63.11 H new ATOM 0 HG21 ILE A 21 -1.433 -6.935 -2.599 1.00 5.13 H new ATOM 0 HG22 ILE A 21 -0.488 -7.122 -1.103 1.00 5.13 H new ATOM 0 HG23 ILE A 21 -1.866 -5.997 -1.151 1.00 5.13 H new ATOM 0 HD11 ILE A 21 -1.868 -4.242 -5.000 1.00 61.30 H new ATOM 0 HD12 ILE A 21 -0.541 -5.426 -4.938 1.00 61.30 H new ATOM 0 HD13 ILE A 21 -2.079 -5.768 -4.110 1.00 61.30 H new ATOM 295 N CYS A 22 2.545 -3.917 -1.933 1.00 2.11 N ATOM 296 CA CYS A 22 3.552 -2.987 -2.363 1.00 35.30 C ATOM 297 C CYS A 22 3.327 -2.682 -3.825 1.00 53.10 C ATOM 298 O CYS A 22 3.547 -3.539 -4.683 1.00 21.51 O ATOM 299 CB CYS A 22 4.951 -3.558 -2.124 1.00 22.23 C ATOM 300 SG CYS A 22 6.311 -2.414 -2.494 1.00 71.32 S ATOM 0 H CYS A 22 2.765 -4.898 -2.103 1.00 2.11 H new ATOM 0 HA CYS A 22 3.479 -2.065 -1.786 1.00 35.30 H new ATOM 0 HB2 CYS A 22 5.029 -3.868 -1.082 1.00 22.23 H new ATOM 0 HB3 CYS A 22 5.072 -4.454 -2.733 1.00 22.23 H new ATOM 305 N ARG A 23 2.849 -1.482 -4.103 1.00 62.32 N ATOM 306 CA ARG A 23 2.517 -1.072 -5.443 1.00 11.11 C ATOM 307 C ARG A 23 3.785 -0.818 -6.259 1.00 24.21 C ATOM 308 O ARG A 23 4.879 -0.665 -5.698 1.00 25.21 O ATOM 309 CB ARG A 23 1.667 0.183 -5.387 1.00 4.04 C ATOM 310 CG ARG A 23 0.370 0.040 -4.591 1.00 60.53 C ATOM 311 CD ARG A 23 -0.645 -0.873 -5.279 1.00 5.25 C ATOM 312 NE ARG A 23 -0.978 -0.407 -6.637 1.00 43.35 N ATOM 313 CZ ARG A 23 -2.202 -0.389 -7.185 1.00 15.40 C ATOM 314 NH1 ARG A 23 -3.279 -0.687 -6.465 1.00 32.21 N1+ ATOM 315 NH2 ARG A 23 -2.345 -0.027 -8.455 1.00 25.32 N ATOM 0 H ARG A 23 2.682 -0.765 -3.397 1.00 62.32 H new ATOM 0 HA ARG A 23 1.956 -1.869 -5.931 1.00 11.11 H new ATOM 0 HB2 ARG A 23 2.259 0.987 -4.950 1.00 4.04 H new ATOM 0 HB3 ARG A 23 1.421 0.485 -6.405 1.00 4.04 H new ATOM 0 HG2 ARG A 23 0.597 -0.356 -3.601 1.00 60.53 H new ATOM 0 HG3 ARG A 23 -0.073 1.025 -4.446 1.00 60.53 H new ATOM 0 HD2 ARG A 23 -0.244 -1.885 -5.332 1.00 5.25 H new ATOM 0 HD3 ARG A 23 -1.554 -0.921 -4.679 1.00 5.25 H new ATOM 0 HE ARG A 23 -0.207 -0.067 -7.212 1.00 43.35 H new ATOM 0 HH11 ARG A 23 -3.182 -0.934 -5.480 1.00 32.21 H new ATOM 0 HH12 ARG A 23 -4.203 -0.668 -6.897 1.00 32.21 H new ATOM 0 HH21 ARG A 23 -1.527 0.235 -9.006 1.00 25.32 H new ATOM 0 HH22 ARG A 23 -3.272 -0.011 -8.879 1.00 25.32 H new ATOM 329 N GLY A 24 3.624 -0.708 -7.571 1.00 33.43 N ATOM 330 CA GLY A 24 4.756 -0.569 -8.503 1.00 35.15 C ATOM 331 C GLY A 24 5.536 0.731 -8.359 1.00 14.30 C ATOM 332 O GLY A 24 6.602 0.893 -8.951 1.00 52.22 O ATOM 0 H GLY A 24 2.712 -0.712 -8.027 1.00 33.43 H new ATOM 0 HA2 GLY A 24 5.438 -1.406 -8.354 1.00 35.15 H new ATOM 0 HA3 GLY A 24 4.381 -0.642 -9.524 1.00 35.15 H new ATOM 336 N ASN A 25 5.021 1.633 -7.570 1.00 2.35 N ATOM 337 CA ASN A 25 5.659 2.921 -7.335 1.00 31.43 C ATOM 338 C ASN A 25 6.617 2.819 -6.159 1.00 0.23 C ATOM 339 O ASN A 25 7.501 3.654 -5.988 1.00 3.41 O ATOM 340 CB ASN A 25 4.597 4.003 -7.069 1.00 2.44 C ATOM 341 CG ASN A 25 3.779 3.782 -5.791 1.00 53.04 C ATOM 342 OD1 ASN A 25 3.641 2.654 -5.294 1.00 31.20 O ATOM 343 ND2 ASN A 25 3.202 4.835 -5.282 1.00 63.03 N ATOM 0 H ASN A 25 4.144 1.505 -7.065 1.00 2.35 H new ATOM 0 HA ASN A 25 6.223 3.203 -8.224 1.00 31.43 H new ATOM 0 HB2 ASN A 25 5.091 4.973 -7.008 1.00 2.44 H new ATOM 0 HB3 ASN A 25 3.917 4.045 -7.920 1.00 2.44 H new ATOM 0 HD21 ASN A 25 2.617 4.745 -4.451 1.00 63.03 H new ATOM 0 HD22 ASN A 25 3.336 5.749 -5.715 1.00 63.03 H new ATOM 350 N GLY A 26 6.427 1.796 -5.349 1.00 41.55 N ATOM 351 CA GLY A 26 7.302 1.562 -4.237 1.00 41.01 C ATOM 352 C GLY A 26 6.700 2.063 -2.965 1.00 63.41 C ATOM 353 O GLY A 26 7.414 2.395 -2.013 1.00 12.32 O ATOM 0 H GLY A 26 5.671 1.118 -5.447 1.00 41.55 H new ATOM 0 HA2 GLY A 26 7.508 0.495 -4.150 1.00 41.01 H new ATOM 0 HA3 GLY A 26 8.257 2.058 -4.411 1.00 41.01 H new ATOM 357 N TYR A 27 5.391 2.164 -2.959 1.00 73.00 N ATOM 358 CA TYR A 27 4.654 2.594 -1.817 1.00 72.52 C ATOM 359 C TYR A 27 3.562 1.595 -1.473 1.00 21.03 C ATOM 360 O TYR A 27 3.059 0.866 -2.349 1.00 45.12 O ATOM 361 CB TYR A 27 4.066 3.962 -2.080 1.00 14.41 C ATOM 362 CG TYR A 27 5.087 5.087 -2.098 1.00 35.41 C ATOM 363 CD1 TYR A 27 5.569 5.624 -0.918 1.00 72.01 C ATOM 364 CD2 TYR A 27 5.566 5.605 -3.288 1.00 60.35 C ATOM 365 CE1 TYR A 27 6.497 6.642 -0.924 1.00 53.34 C ATOM 366 CE2 TYR A 27 6.489 6.620 -3.307 1.00 33.23 C ATOM 367 CZ TYR A 27 6.952 7.136 -2.120 1.00 74.20 C ATOM 368 OH TYR A 27 7.869 8.156 -2.134 1.00 34.42 O ATOM 0 H TYR A 27 4.808 1.943 -3.767 1.00 73.00 H new ATOM 0 HA TYR A 27 5.328 2.656 -0.963 1.00 72.52 H new ATOM 0 HB2 TYR A 27 3.546 3.943 -3.038 1.00 14.41 H new ATOM 0 HB3 TYR A 27 3.319 4.177 -1.316 1.00 14.41 H new ATOM 0 HD1 TYR A 27 5.211 5.238 0.025 1.00 72.01 H new ATOM 0 HD2 TYR A 27 5.205 5.202 -4.223 1.00 60.35 H new ATOM 0 HE1 TYR A 27 6.864 7.049 0.007 1.00 53.34 H new ATOM 0 HE2 TYR A 27 6.849 7.011 -4.247 1.00 33.23 H new ATOM 0 HH TYR A 27 8.087 8.387 -3.061 1.00 34.42 H new ATOM 378 N CYS A 28 3.224 1.540 -0.210 1.00 73.21 N ATOM 379 CA CYS A 28 2.205 0.645 0.276 1.00 70.54 C ATOM 380 C CYS A 28 0.825 1.187 0.012 1.00 13.43 C ATOM 381 O CYS A 28 0.516 2.337 0.351 1.00 64.24 O ATOM 382 CB CYS A 28 2.385 0.379 1.763 1.00 71.33 C ATOM 383 SG CYS A 28 3.887 -0.550 2.165 1.00 13.54 S ATOM 0 H CYS A 28 3.650 2.118 0.514 1.00 73.21 H new ATOM 0 HA CYS A 28 2.311 -0.295 -0.266 1.00 70.54 H new ATOM 0 HB2 CYS A 28 2.406 1.331 2.293 1.00 71.33 H new ATOM 0 HB3 CYS A 28 1.519 -0.172 2.131 1.00 71.33 H new ATOM 388 N GLY A 29 0.007 0.373 -0.586 1.00 60.14 N ATOM 389 CA GLY A 29 -1.335 0.744 -0.872 1.00 33.13 C ATOM 390 C GLY A 29 -2.158 -0.479 -1.078 1.00 12.02 C ATOM 391 O GLY A 29 -1.612 -1.574 -1.164 1.00 42.00 O ATOM 0 H GLY A 29 0.258 -0.568 -0.888 1.00 60.14 H new ATOM 0 HA2 GLY A 29 -1.742 1.335 -0.052 1.00 33.13 H new ATOM 0 HA3 GLY A 29 -1.368 1.371 -1.763 1.00 33.13 H new ATOM 395 N GLU A 30 -3.437 -0.330 -1.124 1.00 74.11 N ATOM 396 CA GLU A 30 -4.305 -1.431 -1.356 1.00 40.23 C ATOM 397 C GLU A 30 -4.298 -1.754 -2.860 1.00 64.42 C ATOM 398 O GLU A 30 -3.774 -0.972 -3.681 1.00 33.41 O ATOM 399 CB GLU A 30 -5.718 -1.086 -0.800 1.00 4.31 C ATOM 400 CG GLU A 30 -6.831 -2.132 -0.947 1.00 74.31 C ATOM 401 CD GLU A 30 -6.482 -3.478 -0.376 1.00 75.03 C ATOM 402 OE1 GLU A 30 -5.823 -4.255 -1.086 1.00 73.21 O ATOM 403 OE2 GLU A 30 -6.905 -3.800 0.753 1.00 14.24 O1- ATOM 0 H GLU A 30 -3.912 0.564 -1.001 1.00 74.11 H new ATOM 0 HA GLU A 30 -3.972 -2.328 -0.834 1.00 40.23 H new ATOM 0 HB2 GLU A 30 -5.612 -0.860 0.261 1.00 4.31 H new ATOM 0 HB3 GLU A 30 -6.054 -0.172 -1.289 1.00 4.31 H new ATOM 0 HG2 GLU A 30 -7.731 -1.762 -0.455 1.00 74.31 H new ATOM 0 HG3 GLU A 30 -7.070 -2.248 -2.004 1.00 74.31 H new ATOM 410 N ALA A 31 -4.836 -2.890 -3.216 1.00 22.12 N ATOM 411 CA ALA A 31 -4.942 -3.302 -4.614 1.00 62.43 C ATOM 412 C ALA A 31 -6.004 -2.466 -5.300 1.00 73.02 C ATOM 413 O ALA A 31 -6.084 -2.395 -6.521 1.00 61.11 O ATOM 414 CB ALA A 31 -5.278 -4.769 -4.717 1.00 62.50 C ATOM 0 H ALA A 31 -5.217 -3.565 -2.554 1.00 22.12 H new ATOM 0 HA ALA A 31 -3.982 -3.145 -5.106 1.00 62.43 H new ATOM 0 HB1 ALA A 31 -5.352 -5.053 -5.767 1.00 62.50 H new ATOM 0 HB2 ALA A 31 -4.495 -5.356 -4.237 1.00 62.50 H new ATOM 0 HB3 ALA A 31 -6.230 -4.960 -4.222 1.00 62.50 H new ATOM 420 N ILE A 32 -6.804 -1.842 -4.482 1.00 33.51 N ATOM 421 CA ILE A 32 -7.816 -0.925 -4.888 1.00 44.10 C ATOM 422 C ILE A 32 -7.193 0.463 -4.749 1.00 52.23 C ATOM 423 O ILE A 32 -6.305 0.650 -3.904 1.00 0.33 O ATOM 424 CB ILE A 32 -9.067 -1.042 -3.961 1.00 72.44 C ATOM 425 CG1 ILE A 32 -9.561 -2.500 -3.917 1.00 65.33 C ATOM 426 CG2 ILE A 32 -10.193 -0.115 -4.424 1.00 45.14 C ATOM 427 CD1 ILE A 32 -10.738 -2.738 -2.988 1.00 42.14 C ATOM 0 H ILE A 32 -6.762 -1.969 -3.471 1.00 33.51 H new ATOM 0 HA ILE A 32 -8.149 -1.125 -5.907 1.00 44.10 H new ATOM 0 HB ILE A 32 -8.772 -0.734 -2.958 1.00 72.44 H new ATOM 0 HG12 ILE A 32 -9.842 -2.806 -4.925 1.00 65.33 H new ATOM 0 HG13 ILE A 32 -8.735 -3.141 -3.608 1.00 65.33 H new ATOM 0 HG21 ILE A 32 -11.049 -0.221 -3.757 1.00 45.14 H new ATOM 0 HG22 ILE A 32 -9.845 0.918 -4.406 1.00 45.14 H new ATOM 0 HG23 ILE A 32 -10.489 -0.381 -5.439 1.00 45.14 H new ATOM 0 HD11 ILE A 32 -11.019 -3.791 -3.020 1.00 42.14 H new ATOM 0 HD12 ILE A 32 -10.458 -2.467 -1.970 1.00 42.14 H new ATOM 0 HD13 ILE A 32 -11.582 -2.127 -3.307 1.00 42.14 H new ATOM 439 N TYR A 33 -7.616 1.402 -5.565 1.00 74.14 N ATOM 440 CA TYR A 33 -7.055 2.741 -5.562 1.00 20.23 C ATOM 441 C TYR A 33 -7.231 3.413 -4.204 1.00 65.32 C ATOM 442 O TYR A 33 -6.252 3.780 -3.546 1.00 30.34 O ATOM 443 CB TYR A 33 -7.642 3.563 -6.704 1.00 50.10 C ATOM 444 CG TYR A 33 -7.288 3.012 -8.071 1.00 52.22 C ATOM 445 CD1 TYR A 33 -6.090 3.342 -8.681 1.00 42.45 C ATOM 446 CD2 TYR A 33 -8.145 2.151 -8.743 1.00 1.45 C ATOM 447 CE1 TYR A 33 -5.754 2.832 -9.915 1.00 65.40 C ATOM 448 CE2 TYR A 33 -7.818 1.640 -9.977 1.00 50.23 C ATOM 449 CZ TYR A 33 -6.621 1.983 -10.558 1.00 23.43 C ATOM 450 OH TYR A 33 -6.285 1.470 -11.780 1.00 64.31 O ATOM 0 H TYR A 33 -8.358 1.263 -6.251 1.00 74.14 H new ATOM 0 HA TYR A 33 -5.980 2.671 -5.731 1.00 20.23 H new ATOM 0 HB2 TYR A 33 -8.727 3.596 -6.601 1.00 50.10 H new ATOM 0 HB3 TYR A 33 -7.283 4.589 -6.628 1.00 50.10 H new ATOM 0 HD1 TYR A 33 -5.407 4.012 -8.180 1.00 42.45 H new ATOM 0 HD2 TYR A 33 -9.086 1.878 -8.288 1.00 1.45 H new ATOM 0 HE1 TYR A 33 -4.814 3.098 -10.375 1.00 65.40 H new ATOM 0 HE2 TYR A 33 -8.498 0.973 -10.486 1.00 50.23 H new ATOM 0 HH TYR A 33 -7.005 0.887 -12.099 1.00 64.31 H new ATOM 460 N ALA A 34 -8.443 3.553 -3.780 1.00 32.03 N ATOM 461 CA ALA A 34 -8.714 4.039 -2.451 1.00 71.00 C ATOM 462 C ALA A 34 -8.961 2.830 -1.582 1.00 3.44 C ATOM 463 O ALA A 34 -9.819 2.001 -1.903 1.00 63.34 O ATOM 464 CB ALA A 34 -9.916 4.974 -2.439 1.00 61.21 C ATOM 0 H ALA A 34 -9.273 3.338 -4.333 1.00 32.03 H new ATOM 0 HA ALA A 34 -7.870 4.618 -2.077 1.00 71.00 H new ATOM 0 HB1 ALA A 34 -10.095 5.324 -1.422 1.00 61.21 H new ATOM 0 HB2 ALA A 34 -9.719 5.828 -3.087 1.00 61.21 H new ATOM 0 HB3 ALA A 34 -10.796 4.440 -2.799 1.00 61.21 H new ATOM 470 N ALA A 35 -8.199 2.690 -0.529 1.00 21.33 N ATOM 471 CA ALA A 35 -8.325 1.533 0.322 1.00 22.04 C ATOM 472 C ALA A 35 -9.605 1.633 1.146 1.00 31.23 C ATOM 473 O ALA A 35 -9.901 2.691 1.699 1.00 61.44 O ATOM 474 CB ALA A 35 -7.105 1.397 1.204 1.00 74.12 C ATOM 0 H ALA A 35 -7.486 3.360 -0.240 1.00 21.33 H new ATOM 0 HA ALA A 35 -8.389 0.636 -0.293 1.00 22.04 H new ATOM 0 HB1 ALA A 35 -7.213 0.520 1.842 1.00 74.12 H new ATOM 0 HB2 ALA A 35 -6.217 1.286 0.582 1.00 74.12 H new ATOM 0 HB3 ALA A 35 -7.004 2.287 1.825 1.00 74.12 H new ATOM 480 N PRO A 36 -10.405 0.547 1.196 1.00 51.55 N ATOM 481 CA PRO A 36 -11.697 0.523 1.903 1.00 2.31 C ATOM 482 C PRO A 36 -11.615 0.911 3.380 1.00 24.43 C ATOM 483 O PRO A 36 -12.426 1.694 3.864 1.00 51.23 O ATOM 484 CB PRO A 36 -12.167 -0.923 1.755 1.00 70.43 C ATOM 485 CG PRO A 36 -11.468 -1.430 0.549 1.00 54.34 C ATOM 486 CD PRO A 36 -10.138 -0.744 0.525 1.00 73.51 C ATOM 0 HA PRO A 36 -12.377 1.261 1.478 1.00 2.31 H new ATOM 0 HB2 PRO A 36 -11.913 -1.513 2.636 1.00 70.43 H new ATOM 0 HB3 PRO A 36 -13.249 -0.976 1.636 1.00 70.43 H new ATOM 0 HG2 PRO A 36 -11.348 -2.512 0.594 1.00 54.34 H new ATOM 0 HG3 PRO A 36 -12.037 -1.209 -0.354 1.00 54.34 H new ATOM 0 HD2 PRO A 36 -9.379 -1.321 1.052 1.00 73.51 H new ATOM 0 HD3 PRO A 36 -9.778 -0.600 -0.494 1.00 73.51 H new ATOM 494 N PHE A 37 -10.649 0.384 4.087 1.00 24.23 N ATOM 495 CA PHE A 37 -10.524 0.669 5.493 1.00 3.14 C ATOM 496 C PHE A 37 -9.086 0.606 5.902 1.00 41.31 C ATOM 497 O PHE A 37 -8.564 1.534 6.535 1.00 22.14 O ATOM 498 CB PHE A 37 -11.348 -0.309 6.323 1.00 24.00 C ATOM 499 CG PHE A 37 -11.378 0.023 7.790 1.00 10.44 C ATOM 500 CD1 PHE A 37 -12.251 0.980 8.274 1.00 60.52 C ATOM 501 CD2 PHE A 37 -10.528 -0.614 8.682 1.00 51.10 C ATOM 502 CE1 PHE A 37 -12.276 1.296 9.613 1.00 23.31 C ATOM 503 CE2 PHE A 37 -10.552 -0.302 10.022 1.00 64.05 C ATOM 504 CZ PHE A 37 -11.427 0.655 10.489 1.00 45.11 C ATOM 0 H PHE A 37 -9.938 -0.244 3.713 1.00 24.23 H new ATOM 0 HA PHE A 37 -10.905 1.674 5.674 1.00 3.14 H new ATOM 0 HB2 PHE A 37 -12.369 -0.326 5.942 1.00 24.00 H new ATOM 0 HB3 PHE A 37 -10.943 -1.313 6.194 1.00 24.00 H new ATOM 0 HD1 PHE A 37 -12.921 1.485 7.594 1.00 60.52 H new ATOM 0 HD2 PHE A 37 -9.839 -1.363 8.321 1.00 51.10 H new ATOM 0 HE1 PHE A 37 -12.961 2.047 9.978 1.00 23.31 H new ATOM 0 HE2 PHE A 37 -9.886 -0.806 10.707 1.00 64.05 H new ATOM 0 HZ PHE A 37 -11.447 0.902 11.540 1.00 45.11 H new ATOM 514 N ALA A 38 -8.433 -0.478 5.547 1.00 72.23 N ATOM 515 CA ALA A 38 -7.032 -0.646 5.845 1.00 22.14 C ATOM 516 C ALA A 38 -6.207 0.123 4.842 1.00 62.42 C ATOM 517 O ALA A 38 -5.646 -0.437 3.900 1.00 61.02 O ATOM 518 CB ALA A 38 -6.629 -2.115 5.889 1.00 44.45 C ATOM 0 H ALA A 38 -8.856 -1.261 5.048 1.00 72.23 H new ATOM 0 HA ALA A 38 -6.842 -0.246 6.841 1.00 22.14 H new ATOM 0 HB1 ALA A 38 -5.566 -2.194 6.117 1.00 44.45 H new ATOM 0 HB2 ALA A 38 -7.204 -2.627 6.660 1.00 44.45 H new ATOM 0 HB3 ALA A 38 -6.828 -2.576 4.922 1.00 44.45 H new ATOM 524 N ARG A 39 -6.272 1.417 4.969 1.00 72.53 N ATOM 525 CA ARG A 39 -5.543 2.306 4.132 1.00 11.34 C ATOM 526 C ARG A 39 -4.131 2.430 4.639 1.00 21.30 C ATOM 527 O ARG A 39 -3.894 2.481 5.841 1.00 10.34 O ATOM 528 CB ARG A 39 -6.179 3.705 4.111 1.00 71.51 C ATOM 529 CG ARG A 39 -7.687 3.736 3.879 1.00 71.54 C ATOM 530 CD ARG A 39 -8.198 5.156 3.706 1.00 73.34 C ATOM 531 NE ARG A 39 -7.664 5.815 2.493 1.00 34.20 N ATOM 532 CZ ARG A 39 -7.764 7.134 2.234 1.00 75.32 C ATOM 533 NH1 ARG A 39 -8.316 7.955 3.137 1.00 52.42 N1+ ATOM 534 NH2 ARG A 39 -7.300 7.629 1.083 1.00 12.23 N ATOM 0 H ARG A 39 -6.845 1.885 5.671 1.00 72.53 H new ATOM 0 HA ARG A 39 -5.556 1.899 3.121 1.00 11.34 H new ATOM 0 HB2 ARG A 39 -5.964 4.197 5.060 1.00 71.51 H new ATOM 0 HB3 ARG A 39 -5.696 4.293 3.330 1.00 71.51 H new ATOM 0 HG2 ARG A 39 -7.931 3.150 2.993 1.00 71.54 H new ATOM 0 HG3 ARG A 39 -8.195 3.266 4.721 1.00 71.54 H new ATOM 0 HD2 ARG A 39 -9.287 5.142 3.656 1.00 73.34 H new ATOM 0 HD3 ARG A 39 -7.926 5.744 4.583 1.00 73.34 H new ATOM 0 HE ARG A 39 -7.188 5.231 1.806 1.00 34.20 H new ATOM 0 HH11 ARG A 39 -8.661 7.582 4.022 1.00 52.42 H new ATOM 0 HH12 ARG A 39 -8.391 8.953 2.940 1.00 52.42 H new ATOM 0 HH21 ARG A 39 -6.869 7.008 0.398 1.00 12.23 H new ATOM 0 HH22 ARG A 39 -7.377 8.628 0.889 1.00 12.23 H new TER 548 ARG A 39