USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 268 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.07 X(o=-0.07,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.153 USER MOD Single : A 18 HIS : no HD1:sc= -0.0332 X(o=-0.033,f=-0.085) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 150:sc= -1.41! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -7.22! C(o=-7.2!,f=-8.4!) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0835 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.343 5.985 -6.895 1.00 0.00 N ATOM 2 CA ASP A 1 -10.527 6.320 -5.453 1.00 0.00 C ATOM 3 C ASP A 1 -9.266 5.964 -4.664 1.00 0.00 C ATOM 4 O ASP A 1 -8.457 5.164 -5.092 1.00 0.00 O ATOM 5 CB ASP A 1 -11.707 5.466 -4.996 1.00 0.00 C ATOM 6 CG ASP A 1 -12.672 6.324 -4.177 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.200 7.173 -3.439 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.868 6.119 -4.301 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.206 6.231 -7.421 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.539 6.523 -7.277 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.156 4.967 -6.994 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.710 7.383 -5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.221 5.046 -5.860 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.352 4.627 -4.397 1.00 0.00 H new ATOM 16 N CYS A 2 -9.091 6.551 -3.511 1.00 0.00 N ATOM 17 CA CYS A 2 -7.883 6.248 -2.694 1.00 0.00 C ATOM 18 C CYS A 2 -8.118 4.985 -1.860 1.00 0.00 C ATOM 19 O CYS A 2 -9.211 4.454 -1.804 1.00 0.00 O ATOM 20 CB CYS A 2 -7.682 7.508 -1.822 1.00 0.00 C ATOM 21 SG CYS A 2 -7.300 7.089 -0.096 1.00 0.00 S ATOM 0 H CYS A 2 -9.734 7.228 -3.100 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.994 6.041 -3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.873 8.110 -2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.584 8.119 -1.855 1.00 0.00 H new ATOM 26 N VAL A 3 -7.094 4.504 -1.216 1.00 0.00 N ATOM 27 CA VAL A 3 -7.230 3.280 -0.385 1.00 0.00 C ATOM 28 C VAL A 3 -6.393 3.431 0.889 1.00 0.00 C ATOM 29 O VAL A 3 -5.511 4.267 0.963 1.00 0.00 O ATOM 30 CB VAL A 3 -6.688 2.157 -1.266 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.939 0.809 -0.589 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.398 2.189 -2.621 1.00 0.00 C ATOM 0 H VAL A 3 -6.159 4.912 -1.231 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.256 3.087 -0.070 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.616 2.293 -1.412 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.552 0.008 -1.219 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.434 0.787 0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.010 0.669 -0.442 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.013 1.388 -3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.469 2.052 -2.474 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.218 3.150 -3.103 1.00 0.00 H new ATOM 42 N ARG A 4 -6.665 2.642 1.893 1.00 0.00 N ATOM 43 CA ARG A 4 -5.886 2.760 3.161 1.00 0.00 C ATOM 44 C ARG A 4 -4.818 1.665 3.257 1.00 0.00 C ATOM 45 O ARG A 4 -4.582 0.921 2.325 1.00 0.00 O ATOM 46 CB ARG A 4 -6.921 2.596 4.273 1.00 0.00 C ATOM 47 CG ARG A 4 -7.516 1.188 4.216 1.00 0.00 C ATOM 48 CD ARG A 4 -7.144 0.423 5.488 1.00 0.00 C ATOM 49 NE ARG A 4 -8.437 0.184 6.185 1.00 0.00 N ATOM 50 CZ ARG A 4 -8.448 -0.335 7.381 1.00 0.00 C ATOM 51 NH1 ARG A 4 -8.330 0.436 8.428 1.00 0.00 N ATOM 52 NH2 ARG A 4 -8.579 -1.624 7.532 1.00 0.00 N ATOM 0 H ARG A 4 -7.389 1.924 1.892 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.356 3.710 3.223 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.456 2.766 5.244 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.710 3.340 4.162 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.600 1.244 4.117 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.142 0.659 3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.643 -0.516 5.252 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.461 1.001 6.111 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.315 0.426 5.727 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.229 1.444 8.310 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.339 0.030 9.364 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.673 -2.226 6.714 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.588 -2.030 8.468 1.00 0.00 H new ATOM 66 N PHE A 5 -4.171 1.578 4.388 1.00 0.00 N ATOM 67 CA PHE A 5 -3.105 0.551 4.586 1.00 0.00 C ATOM 68 C PHE A 5 -3.523 -0.807 4.008 1.00 0.00 C ATOM 69 O PHE A 5 -4.611 -1.290 4.255 1.00 0.00 O ATOM 70 CB PHE A 5 -2.957 0.451 6.105 1.00 0.00 C ATOM 71 CG PHE A 5 -1.500 0.309 6.476 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.626 -0.402 5.647 1.00 0.00 C ATOM 73 CD2 PHE A 5 -1.024 0.891 7.656 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.723 -0.534 5.998 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.325 0.762 8.008 1.00 0.00 C ATOM 76 CZ PHE A 5 1.199 0.050 7.177 1.00 0.00 C ATOM 0 H PHE A 5 -4.337 2.182 5.193 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.178 0.825 4.082 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.376 1.339 6.578 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.520 -0.405 6.478 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.992 -0.850 4.735 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.698 1.441 8.296 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.396 -1.086 5.359 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.691 1.211 8.919 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.240 -0.048 7.446 1.00 0.00 H new ATOM 86 N TRP A 6 -2.655 -1.434 3.258 1.00 0.00 N ATOM 87 CA TRP A 6 -2.984 -2.770 2.683 1.00 0.00 C ATOM 88 C TRP A 6 -4.199 -2.678 1.768 1.00 0.00 C ATOM 89 O TRP A 6 -5.286 -3.106 2.101 1.00 0.00 O ATOM 90 CB TRP A 6 -3.272 -3.662 3.893 1.00 0.00 C ATOM 91 CG TRP A 6 -2.204 -3.451 4.920 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.362 -2.765 6.076 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.819 -3.907 4.901 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.163 -2.770 6.766 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.183 -3.462 6.084 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.062 -4.655 3.984 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.157 -3.750 6.350 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.288 -4.946 4.246 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.894 -4.494 5.425 1.00 0.00 C ATOM 0 H TRP A 6 -1.730 -1.077 3.019 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.173 -3.166 2.072 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.250 -3.424 4.312 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.302 -4.709 3.590 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.275 -2.291 6.406 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.021 -2.317 7.669 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.520 -5.009 3.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.619 -3.401 7.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.861 -5.521 3.534 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.932 -4.721 5.619 1.00 0.00 H new ATOM 110 N GLY A 7 -4.006 -2.132 0.606 1.00 0.00 N ATOM 111 CA GLY A 7 -5.120 -2.010 -0.365 1.00 0.00 C ATOM 112 C GLY A 7 -4.616 -2.460 -1.734 1.00 0.00 C ATOM 113 O GLY A 7 -3.698 -1.886 -2.284 1.00 0.00 O ATOM 0 H GLY A 7 -3.112 -1.760 0.284 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.965 -2.623 -0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.473 -0.980 -0.410 1.00 0.00 H new ATOM 117 N LYS A 8 -5.200 -3.494 -2.278 1.00 0.00 N ATOM 118 CA LYS A 8 -4.757 -4.005 -3.609 1.00 0.00 C ATOM 119 C LYS A 8 -4.382 -2.834 -4.519 1.00 0.00 C ATOM 120 O LYS A 8 -5.172 -1.949 -4.774 1.00 0.00 O ATOM 121 CB LYS A 8 -5.966 -4.757 -4.172 1.00 0.00 C ATOM 122 CG LYS A 8 -7.241 -3.957 -3.902 1.00 0.00 C ATOM 123 CD LYS A 8 -8.152 -4.015 -5.130 1.00 0.00 C ATOM 124 CE LYS A 8 -8.762 -2.632 -5.374 1.00 0.00 C ATOM 125 NZ LYS A 8 -9.719 -2.828 -6.500 1.00 0.00 N ATOM 0 H LYS A 8 -5.971 -4.011 -1.855 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.880 -4.648 -3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.843 -4.913 -5.244 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.039 -5.743 -3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.759 -4.362 -3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.991 -2.922 -3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.584 -4.334 -6.004 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.941 -4.751 -4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.270 -2.262 -4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.995 -1.901 -5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.178 -1.923 -6.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.206 -3.175 -7.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.441 -3.523 -6.224 1.00 0.00 H new ATOM 139 N CYS A 9 -3.167 -2.821 -4.986 1.00 0.00 N ATOM 140 CA CYS A 9 -2.711 -1.705 -5.854 1.00 0.00 C ATOM 141 C CYS A 9 -1.674 -2.220 -6.862 1.00 0.00 C ATOM 142 O CYS A 9 -0.917 -3.126 -6.579 1.00 0.00 O ATOM 143 CB CYS A 9 -2.083 -0.707 -4.872 1.00 0.00 C ATOM 144 SG CYS A 9 -0.888 0.357 -5.721 1.00 0.00 S ATOM 0 H CYS A 9 -2.467 -3.540 -4.802 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.513 -1.255 -6.439 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.863 -0.096 -4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.588 -1.246 -4.064 1.00 0.00 H new ATOM 149 N SER A 10 -1.628 -1.641 -8.031 1.00 0.00 N ATOM 150 CA SER A 10 -0.634 -2.090 -9.046 1.00 0.00 C ATOM 151 C SER A 10 0.554 -1.124 -9.064 1.00 0.00 C ATOM 152 O SER A 10 1.470 -1.240 -8.274 1.00 0.00 O ATOM 153 CB SER A 10 -1.381 -2.061 -10.378 1.00 0.00 C ATOM 154 OG SER A 10 -2.195 -3.223 -10.488 1.00 0.00 O ATOM 0 H SER A 10 -2.236 -0.877 -8.327 1.00 0.00 H new ATOM 0 HA SER A 10 -0.237 -3.083 -8.835 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.997 -1.164 -10.443 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.672 -2.021 -11.205 1.00 0.00 H new ATOM 0 HG SER A 10 -2.677 -3.205 -11.341 1.00 0.00 H new ATOM 160 N GLN A 11 0.547 -0.164 -9.950 1.00 0.00 N ATOM 161 CA GLN A 11 1.675 0.808 -9.999 1.00 0.00 C ATOM 162 C GLN A 11 1.593 1.748 -8.794 1.00 0.00 C ATOM 163 O GLN A 11 0.967 1.435 -7.799 1.00 0.00 O ATOM 164 CB GLN A 11 1.479 1.578 -11.305 1.00 0.00 C ATOM 165 CG GLN A 11 1.896 0.694 -12.484 1.00 0.00 C ATOM 166 CD GLN A 11 0.719 0.538 -13.448 1.00 0.00 C ATOM 167 OE1 GLN A 11 0.344 -0.566 -13.795 1.00 0.00 O ATOM 168 NE2 GLN A 11 0.115 1.602 -13.898 1.00 0.00 N ATOM 0 H GLN A 11 -0.189 -0.012 -10.640 1.00 0.00 H new ATOM 0 HA GLN A 11 2.651 0.324 -9.964 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.436 1.877 -11.411 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.073 2.492 -11.294 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.747 1.137 -13.001 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.216 -0.284 -12.124 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.429 2.528 -13.607 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.672 1.509 -14.541 1.00 0.00 H new ATOM 177 N THR A 12 2.211 2.896 -8.863 1.00 0.00 N ATOM 178 CA THR A 12 2.148 3.838 -7.709 1.00 0.00 C ATOM 179 C THR A 12 0.796 4.540 -7.683 1.00 0.00 C ATOM 180 O THR A 12 0.657 5.661 -8.128 1.00 0.00 O ATOM 181 CB THR A 12 3.276 4.843 -7.936 1.00 0.00 C ATOM 182 OG1 THR A 12 4.488 4.143 -8.191 1.00 0.00 O ATOM 183 CG2 THR A 12 3.440 5.713 -6.689 1.00 0.00 C ATOM 0 H THR A 12 2.754 3.221 -9.663 1.00 0.00 H new ATOM 0 HA THR A 12 2.261 3.325 -6.754 1.00 0.00 H new ATOM 0 HB THR A 12 3.036 5.476 -8.790 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.212 4.786 -8.339 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.245 6.431 -6.849 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.510 6.248 -6.494 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.682 5.082 -5.834 1.00 0.00 H new ATOM 191 N SER A 13 -0.201 3.879 -7.168 1.00 0.00 N ATOM 192 CA SER A 13 -1.557 4.484 -7.116 1.00 0.00 C ATOM 193 C SER A 13 -2.533 3.506 -6.454 1.00 0.00 C ATOM 194 O SER A 13 -2.214 2.871 -5.469 1.00 0.00 O ATOM 195 CB SER A 13 -1.918 4.703 -8.581 1.00 0.00 C ATOM 196 OG SER A 13 -3.062 5.543 -8.670 1.00 0.00 O ATOM 0 H SER A 13 -0.133 2.939 -6.778 1.00 0.00 H new ATOM 0 HA SER A 13 -1.597 5.408 -6.539 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.079 5.157 -9.109 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.118 3.746 -9.064 1.00 0.00 H new ATOM 0 HG SER A 13 -3.292 5.684 -9.612 1.00 0.00 H new ATOM 202 N ASP A 14 -3.716 3.372 -6.989 1.00 0.00 N ATOM 203 CA ASP A 14 -4.701 2.425 -6.387 1.00 0.00 C ATOM 204 C ASP A 14 -4.806 2.653 -4.876 1.00 0.00 C ATOM 205 O ASP A 14 -5.173 1.770 -4.129 1.00 0.00 O ATOM 206 CB ASP A 14 -4.142 1.034 -6.685 1.00 0.00 C ATOM 207 CG ASP A 14 -4.725 0.523 -8.003 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.122 1.347 -8.811 1.00 0.00 O ATOM 209 OD2 ASP A 14 -4.763 -0.683 -8.184 1.00 0.00 O ATOM 0 H ASP A 14 -4.043 3.875 -7.814 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.703 2.558 -6.794 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.054 1.073 -6.747 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.391 0.349 -5.875 1.00 0.00 H new ATOM 215 N CYS A 15 -4.488 3.835 -4.422 1.00 0.00 N ATOM 216 CA CYS A 15 -4.575 4.120 -2.962 1.00 0.00 C ATOM 217 C CYS A 15 -4.331 5.611 -2.703 1.00 0.00 C ATOM 218 O CYS A 15 -4.240 6.400 -3.623 1.00 0.00 O ATOM 219 CB CYS A 15 -3.478 3.271 -2.321 1.00 0.00 C ATOM 220 SG CYS A 15 -1.860 3.814 -2.916 1.00 0.00 S ATOM 0 H CYS A 15 -4.172 4.615 -4.999 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.556 3.883 -2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.525 3.358 -1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.631 2.219 -2.563 1.00 0.00 H new ATOM 225 N CYS A 16 -4.227 6.006 -1.462 1.00 0.00 N ATOM 226 CA CYS A 16 -3.994 7.450 -1.162 1.00 0.00 C ATOM 227 C CYS A 16 -2.520 7.809 -1.388 1.00 0.00 C ATOM 228 O CYS A 16 -1.650 6.979 -1.215 1.00 0.00 O ATOM 229 CB CYS A 16 -4.353 7.614 0.313 1.00 0.00 C ATOM 230 SG CYS A 16 -5.938 8.474 0.456 1.00 0.00 S ATOM 0 H CYS A 16 -4.293 5.396 -0.647 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.587 8.101 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.412 6.638 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.574 8.177 0.827 1.00 0.00 H new ATOM 235 N PRO A 17 -2.287 9.045 -1.764 1.00 0.00 N ATOM 236 CA PRO A 17 -0.904 9.522 -2.011 1.00 0.00 C ATOM 237 C PRO A 17 -0.066 9.427 -0.735 1.00 0.00 C ATOM 238 O PRO A 17 1.138 9.592 -0.758 1.00 0.00 O ATOM 239 CB PRO A 17 -1.119 10.989 -2.402 1.00 0.00 C ATOM 240 CG PRO A 17 -2.629 11.293 -2.378 1.00 0.00 C ATOM 241 CD PRO A 17 -3.382 10.023 -1.959 1.00 0.00 C ATOM 0 HA PRO A 17 -0.373 8.942 -2.766 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.591 11.645 -1.710 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.712 11.179 -3.395 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.840 12.104 -1.681 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.963 11.623 -3.362 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.956 10.176 -1.045 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.084 9.697 -2.726 1.00 0.00 H new ATOM 249 N HIS A 18 -0.692 9.177 0.378 1.00 0.00 N ATOM 250 CA HIS A 18 0.069 9.091 1.650 1.00 0.00 C ATOM 251 C HIS A 18 0.542 7.656 1.891 1.00 0.00 C ATOM 252 O HIS A 18 0.977 7.306 2.970 1.00 0.00 O ATOM 253 CB HIS A 18 -0.922 9.530 2.717 1.00 0.00 C ATOM 254 CG HIS A 18 -0.401 10.773 3.376 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.231 10.875 4.746 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.010 11.980 2.854 1.00 0.00 C ATOM 257 CE1 HIS A 18 0.246 12.107 5.003 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.400 12.822 3.884 1.00 0.00 N ATOM 0 H HIS A 18 -1.698 9.029 0.461 1.00 0.00 H new ATOM 0 HA HIS A 18 0.965 9.711 1.648 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.898 9.720 2.271 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.057 8.739 3.455 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.019 12.237 1.805 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.476 12.473 5.993 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.744 13.779 3.802 1.00 0.00 H new ATOM 267 N LEU A 19 0.465 6.825 0.888 1.00 0.00 N ATOM 268 CA LEU A 19 0.915 5.412 1.046 1.00 0.00 C ATOM 269 C LEU A 19 1.811 5.020 -0.133 1.00 0.00 C ATOM 270 O LEU A 19 2.150 5.840 -0.963 1.00 0.00 O ATOM 271 CB LEU A 19 -0.372 4.582 1.049 1.00 0.00 C ATOM 272 CG LEU A 19 -1.189 4.912 2.299 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.476 5.637 1.897 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.544 3.614 3.032 1.00 0.00 C ATOM 0 H LEU A 19 0.109 7.064 -0.037 1.00 0.00 H new ATOM 0 HA LEU A 19 1.495 5.256 1.956 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.956 4.794 0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.132 3.519 1.029 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.602 5.555 2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.056 5.871 2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.226 6.560 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.064 4.997 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.126 3.847 3.923 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.130 2.973 2.373 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.629 3.098 3.321 1.00 0.00 H new ATOM 286 N ALA A 20 2.198 3.776 -0.216 1.00 0.00 N ATOM 287 CA ALA A 20 3.073 3.348 -1.347 1.00 0.00 C ATOM 288 C ALA A 20 2.691 1.939 -1.806 1.00 0.00 C ATOM 289 O ALA A 20 2.336 1.091 -1.014 1.00 0.00 O ATOM 290 CB ALA A 20 4.492 3.363 -0.780 1.00 0.00 C ATOM 0 H ALA A 20 1.949 3.041 0.446 1.00 0.00 H new ATOM 0 HA ALA A 20 2.976 4.001 -2.214 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.196 3.059 -1.554 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.738 4.369 -0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.555 2.672 0.060 1.00 0.00 H new ATOM 296 N CYS A 21 2.760 1.684 -3.084 1.00 0.00 N ATOM 297 CA CYS A 21 2.402 0.332 -3.595 1.00 0.00 C ATOM 298 C CYS A 21 3.593 -0.618 -3.453 1.00 0.00 C ATOM 299 O CYS A 21 4.514 -0.599 -4.244 1.00 0.00 O ATOM 300 CB CYS A 21 2.059 0.558 -5.068 1.00 0.00 C ATOM 301 SG CYS A 21 0.847 -0.672 -5.606 1.00 0.00 S ATOM 0 H CYS A 21 3.049 2.354 -3.796 1.00 0.00 H new ATOM 0 HA CYS A 21 1.576 -0.120 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.659 1.562 -5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.960 0.485 -5.677 1.00 0.00 H new ATOM 306 N LYS A 22 3.583 -1.446 -2.444 1.00 0.00 N ATOM 307 CA LYS A 22 4.718 -2.395 -2.243 1.00 0.00 C ATOM 308 C LYS A 22 4.465 -3.262 -1.006 1.00 0.00 C ATOM 309 O LYS A 22 4.572 -2.803 0.113 1.00 0.00 O ATOM 310 CB LYS A 22 5.943 -1.504 -2.030 1.00 0.00 C ATOM 311 CG LYS A 22 5.587 -0.362 -1.074 1.00 0.00 C ATOM 312 CD LYS A 22 6.870 0.268 -0.525 1.00 0.00 C ATOM 313 CE LYS A 22 7.608 0.994 -1.653 1.00 0.00 C ATOM 314 NZ LYS A 22 8.846 0.195 -1.874 1.00 0.00 N ATOM 0 H LYS A 22 2.838 -1.507 -1.749 1.00 0.00 H new ATOM 0 HA LYS A 22 4.847 -3.073 -3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.766 -2.091 -1.621 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.282 -1.101 -2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.995 0.390 -1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.975 -0.738 -0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.630 0.968 0.276 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.510 -0.502 -0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.001 1.041 -2.557 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.844 2.021 -1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.408 0.629 -2.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.406 0.174 -0.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.589 -0.776 -2.144 1.00 0.00 H new ATOM 328 N SER A 23 4.133 -4.509 -1.197 1.00 0.00 N ATOM 329 CA SER A 23 3.876 -5.395 -0.024 1.00 0.00 C ATOM 330 C SER A 23 4.636 -6.716 -0.167 1.00 0.00 C ATOM 331 O SER A 23 5.369 -6.926 -1.112 1.00 0.00 O ATOM 332 CB SER A 23 2.370 -5.646 -0.040 1.00 0.00 C ATOM 333 OG SER A 23 1.900 -5.607 -1.380 1.00 0.00 O ATOM 0 H SER A 23 4.029 -4.952 -2.110 1.00 0.00 H new ATOM 0 HA SER A 23 4.209 -4.940 0.909 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.147 -6.615 0.407 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.858 -4.893 0.559 1.00 0.00 H new ATOM 0 HG SER A 23 1.126 -6.200 -1.472 1.00 0.00 H new ATOM 339 N LYS A 24 4.456 -7.611 0.769 1.00 0.00 N ATOM 340 CA LYS A 24 5.159 -8.924 0.700 1.00 0.00 C ATOM 341 C LYS A 24 4.272 -10.022 1.295 1.00 0.00 C ATOM 342 O LYS A 24 4.713 -10.840 2.076 1.00 0.00 O ATOM 343 CB LYS A 24 6.426 -8.743 1.537 1.00 0.00 C ATOM 344 CG LYS A 24 6.040 -8.430 2.982 1.00 0.00 C ATOM 345 CD LYS A 24 6.969 -9.187 3.932 1.00 0.00 C ATOM 346 CE LYS A 24 8.347 -8.522 3.940 1.00 0.00 C ATOM 347 NZ LYS A 24 8.651 -8.287 5.379 1.00 0.00 N ATOM 0 H LYS A 24 3.850 -7.488 1.580 1.00 0.00 H new ATOM 0 HA LYS A 24 5.390 -9.218 -0.324 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.032 -9.648 1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.033 -7.935 1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.111 -7.358 3.165 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.004 -8.717 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.551 -9.192 4.939 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.058 -10.227 3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.098 -9.163 3.477 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.338 -7.587 3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.582 -7.832 5.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.923 -7.669 5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.660 -9.196 5.885 1.00 0.00 H new ATOM 361 N TRP A 25 3.019 -10.038 0.925 1.00 0.00 N ATOM 362 CA TRP A 25 2.074 -11.068 1.449 1.00 0.00 C ATOM 363 C TRP A 25 0.635 -10.674 1.102 1.00 0.00 C ATOM 364 O TRP A 25 -0.076 -11.460 0.510 1.00 0.00 O ATOM 365 CB TRP A 25 2.305 -11.123 2.966 1.00 0.00 C ATOM 366 CG TRP A 25 1.114 -11.731 3.639 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.470 -11.203 4.704 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.418 -12.968 3.308 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.577 -12.041 5.053 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.650 -13.140 4.220 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.607 -13.946 2.318 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.501 -14.245 4.153 1.00 0.00 C ATOM 373 CZ3 TRP A 25 -0.246 -15.061 2.245 1.00 0.00 C ATOM 374 CH2 TRP A 25 -1.296 -15.210 3.162 1.00 0.00 C ATOM 0 H TRP A 25 2.604 -9.372 0.273 1.00 0.00 H new ATOM 0 HA TRP A 25 2.242 -12.050 1.007 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.197 -11.709 3.186 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.480 -10.119 3.353 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.729 -10.280 5.201 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.215 -11.867 5.830 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.414 -13.841 1.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.310 -14.353 4.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.092 -15.806 1.479 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.947 -16.070 3.103 1.00 0.00 H new ATOM 385 N PRO A 26 0.244 -9.459 1.427 1.00 0.00 N ATOM 386 CA PRO A 26 -1.114 -9.010 1.062 1.00 0.00 C ATOM 387 C PRO A 26 -1.269 -9.133 -0.456 1.00 0.00 C ATOM 388 O PRO A 26 -2.362 -9.129 -0.985 1.00 0.00 O ATOM 389 CB PRO A 26 -1.126 -7.551 1.520 1.00 0.00 C ATOM 390 CG PRO A 26 0.241 -7.219 2.145 1.00 0.00 C ATOM 391 CD PRO A 26 1.097 -8.492 2.161 1.00 0.00 C ATOM 0 HA PRO A 26 -1.928 -9.582 1.508 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.326 -6.891 0.675 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.923 -7.389 2.246 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.738 -6.436 1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.111 -6.838 3.158 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.057 -8.342 1.668 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.309 -8.826 3.177 1.00 0.00 H new ATOM 399 N ARG A 27 -0.160 -9.258 -1.149 1.00 0.00 N ATOM 400 CA ARG A 27 -0.174 -9.406 -2.632 1.00 0.00 C ATOM 401 C ARG A 27 -0.434 -8.062 -3.315 1.00 0.00 C ATOM 402 O ARG A 27 -1.553 -7.600 -3.419 1.00 0.00 O ATOM 403 CB ARG A 27 -1.281 -10.418 -2.933 1.00 0.00 C ATOM 404 CG ARG A 27 -1.212 -11.567 -1.926 1.00 0.00 C ATOM 405 CD ARG A 27 -1.620 -12.875 -2.610 1.00 0.00 C ATOM 406 NE ARG A 27 -3.092 -12.767 -2.807 1.00 0.00 N ATOM 407 CZ ARG A 27 -3.776 -13.812 -3.190 1.00 0.00 C ATOM 408 NH1 ARG A 27 -3.633 -14.949 -2.566 1.00 0.00 N ATOM 409 NH2 ARG A 27 -4.599 -13.719 -4.199 1.00 0.00 N ATOM 0 H ARG A 27 0.772 -9.263 -0.735 1.00 0.00 H new ATOM 0 HA ARG A 27 0.787 -9.750 -3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.256 -9.933 -2.880 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.171 -10.802 -3.947 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.202 -11.654 -1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.872 -11.365 -1.082 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.103 -13.000 -3.561 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.367 -13.738 -1.994 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.565 -11.879 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.987 -15.022 -1.780 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.167 -15.765 -2.865 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.708 -12.831 -4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.133 -14.535 -4.498 1.00 0.00 H new ATOM 423 N ASN A 28 0.614 -7.443 -3.788 1.00 0.00 N ATOM 424 CA ASN A 28 0.492 -6.129 -4.486 1.00 0.00 C ATOM 425 C ASN A 28 -0.583 -5.242 -3.849 1.00 0.00 C ATOM 426 O ASN A 28 -1.754 -5.358 -4.145 1.00 0.00 O ATOM 427 CB ASN A 28 0.110 -6.481 -5.927 1.00 0.00 C ATOM 428 CG ASN A 28 -1.200 -7.270 -5.937 1.00 0.00 C ATOM 429 OD1 ASN A 28 -1.200 -8.471 -5.750 1.00 0.00 O ATOM 430 ND2 ASN A 28 -2.323 -6.643 -6.147 1.00 0.00 N ATOM 0 H ASN A 28 1.567 -7.799 -3.719 1.00 0.00 H new ATOM 0 HA ASN A 28 1.421 -5.562 -4.425 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.002 -5.571 -6.517 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.903 -7.069 -6.390 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.202 -7.160 -6.154 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.323 -5.635 -6.304 1.00 0.00 H new ATOM 437 N ILE A 29 -0.177 -4.328 -3.002 1.00 0.00 N ATOM 438 CA ILE A 29 -1.154 -3.390 -2.367 1.00 0.00 C ATOM 439 C ILE A 29 -0.451 -2.078 -2.030 1.00 0.00 C ATOM 440 O ILE A 29 0.692 -1.864 -2.384 1.00 0.00 O ATOM 441 CB ILE A 29 -1.650 -4.064 -1.094 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.511 -4.138 -0.073 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.138 -5.479 -1.410 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.400 -2.809 0.676 1.00 0.00 C ATOM 0 H ILE A 29 0.794 -4.191 -2.722 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.987 -3.168 -3.035 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.474 -3.481 -0.682 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.694 -4.949 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.429 -4.361 -0.578 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.491 -5.955 -0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.953 -5.430 -2.132 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.318 -6.062 -1.829 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.412 -2.867 1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.196 -2.007 -0.034 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.336 -2.605 1.195 1.00 0.00 H new ATOM 456 N CYS A 30 -1.124 -1.198 -1.349 1.00 0.00 N ATOM 457 CA CYS A 30 -0.497 0.100 -0.987 1.00 0.00 C ATOM 458 C CYS A 30 -0.361 0.220 0.533 1.00 0.00 C ATOM 459 O CYS A 30 -1.322 0.478 1.232 1.00 0.00 O ATOM 460 CB CYS A 30 -1.462 1.152 -1.524 1.00 0.00 C ATOM 461 SG CYS A 30 -0.554 2.681 -1.872 1.00 0.00 S ATOM 0 H CYS A 30 -2.084 -1.321 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 30 0.506 0.209 -1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.945 0.789 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.251 1.342 -0.797 1.00 0.00 H new ATOM 466 N VAL A 31 0.821 0.032 1.053 1.00 0.00 N ATOM 467 CA VAL A 31 1.007 0.133 2.533 1.00 0.00 C ATOM 468 C VAL A 31 1.379 1.557 2.937 1.00 0.00 C ATOM 469 O VAL A 31 2.187 2.204 2.305 1.00 0.00 O ATOM 470 CB VAL A 31 2.159 -0.807 2.884 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.697 -2.257 2.774 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.328 -0.560 1.929 1.00 0.00 C ATOM 0 H VAL A 31 1.664 -0.186 0.522 1.00 0.00 H new ATOM 0 HA VAL A 31 0.087 -0.130 3.055 1.00 0.00 H new ATOM 0 HB VAL A 31 2.482 -0.615 3.907 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.523 -2.922 3.026 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.870 -2.429 3.463 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.367 -2.457 1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.150 -1.231 2.179 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.006 -0.747 0.904 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.662 0.474 2.022 1.00 0.00 H new ATOM 482 N TRP A 32 0.810 2.034 4.001 1.00 0.00 N ATOM 483 CA TRP A 32 1.140 3.404 4.472 1.00 0.00 C ATOM 484 C TRP A 32 2.667 3.570 4.535 1.00 0.00 C ATOM 485 O TRP A 32 3.378 2.694 4.991 1.00 0.00 O ATOM 486 CB TRP A 32 0.500 3.476 5.866 1.00 0.00 C ATOM 487 CG TRP A 32 1.377 4.233 6.817 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.192 3.664 7.733 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.546 5.674 6.957 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.851 4.660 8.426 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.487 5.919 7.986 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.981 6.781 6.297 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.852 7.216 8.349 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.348 8.089 6.659 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.282 8.303 7.683 1.00 0.00 C ATOM 0 H TRP A 32 0.127 1.533 4.569 1.00 0.00 H new ATOM 0 HA TRP A 32 0.774 4.197 3.819 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.474 3.960 5.799 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.330 2.468 6.245 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.309 2.603 7.896 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.525 4.488 9.172 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.261 6.625 5.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.570 7.378 9.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.909 8.932 6.147 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.561 9.310 7.957 1.00 0.00 H new ATOM 506 N ASP A 33 3.177 4.686 4.092 1.00 0.00 N ATOM 507 CA ASP A 33 4.651 4.899 4.140 1.00 0.00 C ATOM 508 C ASP A 33 5.018 5.702 5.392 1.00 0.00 C ATOM 509 O ASP A 33 4.636 6.845 5.538 1.00 0.00 O ATOM 510 CB ASP A 33 4.987 5.686 2.871 1.00 0.00 C ATOM 511 CG ASP A 33 4.087 6.918 2.778 1.00 0.00 C ATOM 512 OD1 ASP A 33 4.362 7.884 3.472 1.00 0.00 O ATOM 513 OD2 ASP A 33 3.136 6.878 2.013 1.00 0.00 O ATOM 0 H ASP A 33 2.638 5.458 3.700 1.00 0.00 H new ATOM 0 HA ASP A 33 5.206 3.962 4.186 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.034 5.988 2.885 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.849 5.055 1.993 1.00 0.00 H new ATOM 519 N GLY A 34 5.748 5.112 6.298 1.00 0.00 N ATOM 520 CA GLY A 34 6.125 5.846 7.539 1.00 0.00 C ATOM 521 C GLY A 34 7.639 6.045 7.590 1.00 0.00 C ATOM 522 O GLY A 34 8.229 6.122 8.650 1.00 0.00 O ATOM 0 H GLY A 34 6.099 4.156 6.233 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.622 6.813 7.566 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.794 5.289 8.415 1.00 0.00 H new ATOM 526 N SER A 35 8.278 6.134 6.457 1.00 0.00 N ATOM 527 CA SER A 35 9.753 6.333 6.454 1.00 0.00 C ATOM 528 C SER A 35 10.079 7.828 6.455 1.00 0.00 C ATOM 529 O SER A 35 10.492 8.384 5.457 1.00 0.00 O ATOM 530 CB SER A 35 10.243 5.677 5.166 1.00 0.00 C ATOM 531 OG SER A 35 9.287 5.897 4.134 1.00 0.00 O ATOM 0 H SER A 35 7.844 6.078 5.536 1.00 0.00 H new ATOM 0 HA SER A 35 10.231 5.901 7.333 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.209 6.092 4.877 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.389 4.608 5.321 1.00 0.00 H new ATOM 0 HG SER A 35 9.599 5.479 3.305 1.00 0.00 H new ATOM 537 N VAL A 36 9.894 8.484 7.568 1.00 0.00 N ATOM 538 CA VAL A 36 10.190 9.943 7.630 1.00 0.00 C ATOM 539 C VAL A 36 11.626 10.212 7.174 1.00 0.00 C ATOM 540 O VAL A 36 12.532 9.672 7.786 1.00 0.00 O ATOM 541 CB VAL A 36 10.010 10.321 9.100 1.00 0.00 C ATOM 542 CG1 VAL A 36 8.622 9.884 9.572 1.00 0.00 C ATOM 543 CG2 VAL A 36 11.078 9.622 9.944 1.00 0.00 C ATOM 544 OXT VAL A 36 11.797 10.956 6.219 1.00 0.00 O ATOM 0 H VAL A 36 9.551 8.073 8.436 1.00 0.00 H new ATOM 0 HA VAL A 36 9.539 10.525 6.978 1.00 0.00 H new ATOM 0 HB VAL A 36 10.110 11.401 9.211 1.00 0.00 H new ATOM 0 HG11 VAL A 36 8.493 10.153 10.620 1.00 0.00 H new ATOM 0 HG12 VAL A 36 7.860 10.383 8.973 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.523 8.804 9.460 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.948 9.893 10.992 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.980 8.542 9.833 1.00 0.00 H new ATOM 0 HG23 VAL A 36 12.068 9.933 9.609 1.00 0.00 H new TER 554 VAL A 36