USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 284 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 Set 1.1: A 18 HIS : no HD1:sc= -0.814 K(o=-1.3,f=-4.9!) USER MOD Set 1.2: A 38 TYR OH : rot 37:sc= -0.528 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0.213 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -0.661 X(o=-0.45,f=-0.51) USER MOD Set 3.1: A 4 HIS : no HD1:sc= -2.12 X(o=-3,f=-3.3) USER MOD Set 3.2: A 6 ASN :FLIP amide:sc= -0.911 F(o=-5.1!,f=-3) USER MOD Single : A 11 SER OG : rot -100:sc= -0.838 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 1:sc= 0.674 USER MOD Single : A 14 GLN : amide:sc= -2.47! C(o=-2.5!,f=-2.9!) USER MOD Single : A 26 GLN : amide:sc= -4.07! C(o=-4.1!,f=-3.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.317 X(o=-0.32,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -1.695 14.969 3.170 1.00 0.00 N ATOM 45 CA HIS A 4 -1.784 13.545 3.446 1.00 0.00 C ATOM 46 C HIS A 4 -1.792 12.766 2.129 1.00 0.00 C ATOM 47 O HIS A 4 -1.483 13.320 1.075 1.00 0.00 O ATOM 48 CB HIS A 4 -2.997 13.236 4.326 1.00 0.00 C ATOM 49 CG HIS A 4 -4.322 13.582 3.688 1.00 0.00 C ATOM 50 ND1 HIS A 4 -5.432 13.957 4.423 1.00 0.00 N ATOM 51 CD2 HIS A 4 -4.701 13.605 2.378 1.00 0.00 C ATOM 52 CE1 HIS A 4 -6.430 14.193 3.583 1.00 0.00 C ATOM 53 NE2 HIS A 4 -5.975 13.973 2.317 1.00 0.00 N ATOM 0 HA HIS A 4 -0.908 13.225 4.011 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.991 12.175 4.575 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.902 13.784 5.263 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.072 13.365 1.534 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.428 14.505 3.854 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.523 14.074 1.463 1.00 0.00 H new ATOM 61 N PHE A 5 -2.150 11.494 2.232 1.00 0.00 N ATOM 62 CA PHE A 5 -2.204 10.634 1.063 1.00 0.00 C ATOM 63 C PHE A 5 -3.651 10.344 0.662 1.00 0.00 C ATOM 64 O PHE A 5 -4.543 10.335 1.508 1.00 0.00 O ATOM 65 CB PHE A 5 -1.518 9.321 1.442 1.00 0.00 C ATOM 66 CG PHE A 5 -1.908 8.791 2.823 1.00 0.00 C ATOM 67 CD1 PHE A 5 -2.971 7.954 2.955 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.191 9.158 3.919 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.333 7.463 4.237 1.00 0.00 C ATOM 70 CE2 PHE A 5 -1.552 8.666 5.201 1.00 0.00 C ATOM 71 CZ PHE A 5 -2.616 7.829 5.333 1.00 0.00 C ATOM 0 H PHE A 5 -2.406 11.039 3.108 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.713 11.120 0.220 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.760 8.567 0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.438 9.465 1.411 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.540 7.663 2.085 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.347 9.824 3.814 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.178 6.799 4.342 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.982 8.956 6.071 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.891 7.455 6.308 1.00 0.00 H new ATOM 81 N ASN A 6 -3.840 10.113 -0.629 1.00 0.00 N ATOM 82 CA ASN A 6 -5.163 9.822 -1.152 1.00 0.00 C ATOM 83 C ASN A 6 -5.062 8.701 -2.189 1.00 0.00 C ATOM 84 O ASN A 6 -5.149 7.523 -1.846 1.00 0.00 O ATOM 85 CB ASN A 6 -5.765 11.049 -1.840 1.00 0.00 C ATOM 86 CG ASN A 6 -6.667 11.827 -0.881 1.00 0.00 C ATOM 87 OD1 ASN A 6 -6.085 12.143 0.273 1.00 0.00 O flip ATOM 88 ND2 ASN A 6 -7.816 12.122 -1.168 1.00 0.00 N flip ATOM 0 H ASN A 6 -3.098 10.122 -1.328 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.799 9.528 -0.317 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.966 11.697 -2.200 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.339 10.736 -2.712 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.202 11.849 -2.072 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.390 12.642 -0.504 1.00 0.00 H new ATOM 95 N ASP A 7 -4.880 9.107 -3.437 1.00 0.00 N ATOM 96 CA ASP A 7 -4.766 8.151 -4.525 1.00 0.00 C ATOM 97 C ASP A 7 -3.303 7.732 -4.679 1.00 0.00 C ATOM 98 O ASP A 7 -2.396 8.525 -4.429 1.00 0.00 O ATOM 99 CB ASP A 7 -5.223 8.768 -5.849 1.00 0.00 C ATOM 100 CG ASP A 7 -6.292 9.856 -5.721 1.00 0.00 C ATOM 101 OD1 ASP A 7 -5.988 11.014 -5.401 1.00 0.00 O ATOM 102 OD2 ASP A 7 -7.497 9.467 -5.970 1.00 0.00 O ATOM 0 H ASP A 7 -4.809 10.085 -3.719 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.397 7.294 -4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.355 9.191 -6.354 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.609 7.974 -6.488 1.00 0.00 H new ATOM 107 N CYS A 8 -3.118 6.486 -5.091 1.00 0.00 N ATOM 108 CA CYS A 8 -1.780 5.952 -5.281 1.00 0.00 C ATOM 109 C CYS A 8 -1.720 5.285 -6.656 1.00 0.00 C ATOM 110 O CYS A 8 -2.680 4.645 -7.083 1.00 0.00 O ATOM 111 CB CYS A 8 -1.393 4.984 -4.161 1.00 0.00 C ATOM 112 SG CYS A 8 -2.326 3.410 -4.149 1.00 0.00 S ATOM 0 H CYS A 8 -3.872 5.831 -5.298 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.053 6.763 -5.239 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.330 4.759 -4.246 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.538 5.483 -3.203 1.00 0.00 H new ATOM 117 N PRO A 9 -0.552 5.463 -7.331 1.00 0.00 N ATOM 118 CA PRO A 9 -0.355 4.886 -8.650 1.00 0.00 C ATOM 119 C PRO A 9 -0.112 3.378 -8.558 1.00 0.00 C ATOM 120 O PRO A 9 -1.058 2.598 -8.466 1.00 0.00 O ATOM 121 CB PRO A 9 0.825 5.643 -9.238 1.00 0.00 C ATOM 122 CG PRO A 9 1.534 6.288 -8.060 1.00 0.00 C ATOM 123 CD PRO A 9 0.605 6.215 -6.859 1.00 0.00 C ATOM 0 HA PRO A 9 -1.233 4.985 -9.288 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.493 4.969 -9.775 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.490 6.395 -9.952 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.471 5.772 -7.850 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.784 7.324 -8.286 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.085 5.716 -6.017 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.319 7.210 -6.519 1.00 0.00 H new ATOM 131 N ASP A 10 1.161 3.013 -8.587 1.00 0.00 N ATOM 132 CA ASP A 10 1.540 1.612 -8.508 1.00 0.00 C ATOM 133 C ASP A 10 2.925 1.428 -9.130 1.00 0.00 C ATOM 134 O ASP A 10 3.135 0.512 -9.925 1.00 0.00 O ATOM 135 CB ASP A 10 0.554 0.730 -9.277 1.00 0.00 C ATOM 136 CG ASP A 10 0.064 1.315 -10.603 1.00 0.00 C ATOM 137 OD1 ASP A 10 0.858 1.820 -11.411 1.00 0.00 O ATOM 138 OD2 ASP A 10 -1.209 1.235 -10.797 1.00 0.00 O ATOM 0 H ASP A 10 1.943 3.663 -8.664 1.00 0.00 H new ATOM 0 HA ASP A 10 1.539 1.321 -7.458 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.027 -0.232 -9.474 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.310 0.536 -8.641 1.00 0.00 H new ATOM 143 N SER A 11 3.835 2.311 -8.745 1.00 0.00 N ATOM 144 CA SER A 11 5.194 2.257 -9.256 1.00 0.00 C ATOM 145 C SER A 11 5.767 0.850 -9.068 1.00 0.00 C ATOM 146 O SER A 11 5.055 -0.065 -8.659 1.00 0.00 O ATOM 147 CB SER A 11 6.084 3.289 -8.563 1.00 0.00 C ATOM 148 OG SER A 11 5.350 4.100 -7.649 1.00 0.00 O ATOM 0 H SER A 11 3.657 3.068 -8.085 1.00 0.00 H new ATOM 0 HA SER A 11 5.170 2.494 -10.320 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.885 2.777 -8.030 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.555 3.924 -9.314 1.00 0.00 H new ATOM 0 HG SER A 11 5.146 4.962 -8.068 1.00 0.00 H new ATOM 154 N HIS A 12 7.050 0.724 -9.375 1.00 0.00 N ATOM 155 CA HIS A 12 7.727 -0.556 -9.245 1.00 0.00 C ATOM 156 C HIS A 12 8.347 -0.670 -7.851 1.00 0.00 C ATOM 157 O HIS A 12 9.373 -1.324 -7.675 1.00 0.00 O ATOM 158 CB HIS A 12 8.753 -0.744 -10.366 1.00 0.00 C ATOM 159 CG HIS A 12 8.296 -1.673 -11.465 1.00 0.00 C ATOM 160 ND1 HIS A 12 7.203 -1.402 -12.270 1.00 0.00 N ATOM 161 CD2 HIS A 12 8.796 -2.869 -11.886 1.00 0.00 C ATOM 162 CE1 HIS A 12 7.061 -2.398 -13.131 1.00 0.00 C ATOM 163 NE2 HIS A 12 8.049 -3.308 -12.892 1.00 0.00 N ATOM 0 H HIS A 12 7.638 1.486 -9.713 1.00 0.00 H new ATOM 0 HA HIS A 12 7.005 -1.365 -9.351 1.00 0.00 H new ATOM 0 HB2 HIS A 12 8.985 0.229 -10.799 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.678 -1.131 -9.938 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.655 -3.375 -11.471 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.297 -2.476 -13.890 1.00 0.00 H new ATOM 0 HE2 HIS A 12 8.190 -4.180 -13.401 1.00 0.00 H new ATOM 171 N THR A 13 7.696 -0.023 -6.895 1.00 0.00 N ATOM 172 CA THR A 13 8.170 -0.044 -5.521 1.00 0.00 C ATOM 173 C THR A 13 7.626 -1.271 -4.788 1.00 0.00 C ATOM 174 O THR A 13 7.623 -1.315 -3.559 1.00 0.00 O ATOM 175 CB THR A 13 7.773 1.280 -4.864 1.00 0.00 C ATOM 176 OG1 THR A 13 8.002 1.061 -3.476 1.00 0.00 O ATOM 177 CG2 THR A 13 6.270 1.553 -4.956 1.00 0.00 C ATOM 0 H THR A 13 6.845 0.519 -7.045 1.00 0.00 H new ATOM 0 HA THR A 13 9.256 -0.133 -5.479 1.00 0.00 H new ATOM 0 HB THR A 13 8.319 2.097 -5.336 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.349 0.155 -3.341 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.043 2.504 -4.475 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.971 1.596 -6.003 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.724 0.754 -4.455 1.00 0.00 H new ATOM 185 N GLN A 14 7.180 -2.240 -5.574 1.00 0.00 N ATOM 186 CA GLN A 14 6.635 -3.466 -5.015 1.00 0.00 C ATOM 187 C GLN A 14 5.131 -3.318 -4.774 1.00 0.00 C ATOM 188 O GLN A 14 4.408 -4.311 -4.716 1.00 0.00 O ATOM 189 CB GLN A 14 7.362 -3.850 -3.723 1.00 0.00 C ATOM 190 CG GLN A 14 8.875 -3.685 -3.876 1.00 0.00 C ATOM 191 CD GLN A 14 9.464 -2.913 -2.694 1.00 0.00 C ATOM 192 OE1 GLN A 14 10.057 -1.857 -2.842 1.00 0.00 O ATOM 193 NE2 GLN A 14 9.268 -3.498 -1.515 1.00 0.00 N ATOM 0 H GLN A 14 7.185 -2.201 -6.593 1.00 0.00 H new ATOM 0 HA GLN A 14 6.790 -4.270 -5.734 1.00 0.00 H new ATOM 0 HB2 GLN A 14 7.006 -3.227 -2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.130 -4.883 -3.464 1.00 0.00 H new ATOM 0 HG2 GLN A 14 9.346 -4.665 -3.946 1.00 0.00 H new ATOM 0 HG3 GLN A 14 9.095 -3.159 -4.805 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.763 -4.382 -1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.623 -3.062 -0.664 1.00 0.00 H new ATOM 202 N PHE A 15 4.706 -2.070 -4.642 1.00 0.00 N ATOM 203 CA PHE A 15 3.301 -1.779 -4.410 1.00 0.00 C ATOM 204 C PHE A 15 2.634 -2.901 -3.611 1.00 0.00 C ATOM 205 O PHE A 15 3.264 -3.516 -2.753 1.00 0.00 O ATOM 206 CB PHE A 15 2.632 -1.678 -5.782 1.00 0.00 C ATOM 207 CG PHE A 15 1.423 -0.742 -5.818 1.00 0.00 C ATOM 208 CD1 PHE A 15 1.495 0.485 -5.233 1.00 0.00 C ATOM 209 CD2 PHE A 15 0.276 -1.135 -6.434 1.00 0.00 C ATOM 210 CE1 PHE A 15 0.373 1.354 -5.267 1.00 0.00 C ATOM 211 CE2 PHE A 15 -0.846 -0.266 -6.467 1.00 0.00 C ATOM 212 CZ PHE A 15 -0.774 0.960 -5.884 1.00 0.00 C ATOM 0 H PHE A 15 5.309 -1.249 -4.691 1.00 0.00 H new ATOM 0 HA PHE A 15 3.201 -0.855 -3.841 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.367 -1.333 -6.509 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.317 -2.673 -6.095 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.405 0.797 -4.743 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.219 -2.108 -6.898 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.430 2.328 -4.803 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.757 -0.579 -6.955 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.627 1.621 -5.911 1.00 0.00 H new ATOM 222 N CYS A 16 1.367 -3.132 -3.922 1.00 0.00 N ATOM 223 CA CYS A 16 0.606 -4.168 -3.244 1.00 0.00 C ATOM 224 C CYS A 16 -0.442 -4.709 -4.217 1.00 0.00 C ATOM 225 O CYS A 16 -0.859 -4.009 -5.138 1.00 0.00 O ATOM 226 CB CYS A 16 -0.027 -3.651 -1.951 1.00 0.00 C ATOM 227 SG CYS A 16 -0.427 -1.865 -1.954 1.00 0.00 S ATOM 0 H CYS A 16 0.848 -2.619 -4.635 1.00 0.00 H new ATOM 0 HA CYS A 16 1.274 -4.976 -2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.941 -4.213 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.652 -3.856 -1.123 1.00 0.00 H new ATOM 232 N PHE A 17 -0.839 -5.951 -3.980 1.00 0.00 N ATOM 233 CA PHE A 17 -1.831 -6.594 -4.824 1.00 0.00 C ATOM 234 C PHE A 17 -3.235 -6.438 -4.235 1.00 0.00 C ATOM 235 O PHE A 17 -4.216 -6.353 -4.973 1.00 0.00 O ATOM 236 CB PHE A 17 -1.477 -8.081 -4.879 1.00 0.00 C ATOM 237 CG PHE A 17 -0.559 -8.459 -6.044 1.00 0.00 C ATOM 238 CD1 PHE A 17 0.766 -8.157 -5.992 1.00 0.00 C ATOM 239 CD2 PHE A 17 -1.069 -9.097 -7.131 1.00 0.00 C ATOM 240 CE1 PHE A 17 1.617 -8.507 -7.073 1.00 0.00 C ATOM 241 CE2 PHE A 17 -0.218 -9.448 -8.212 1.00 0.00 C ATOM 242 CZ PHE A 17 1.107 -9.146 -8.160 1.00 0.00 C ATOM 0 H PHE A 17 -0.491 -6.529 -3.215 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.828 -6.139 -5.814 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.995 -8.364 -3.943 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.397 -8.661 -4.952 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.171 -7.651 -5.128 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.121 -9.337 -7.172 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.669 -8.266 -7.032 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.623 -9.955 -9.076 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.754 -9.414 -8.982 1.00 0.00 H new ATOM 252 N HIS A 18 -3.287 -6.406 -2.912 1.00 0.00 N ATOM 253 CA HIS A 18 -4.555 -6.263 -2.216 1.00 0.00 C ATOM 254 C HIS A 18 -4.300 -5.848 -0.765 1.00 0.00 C ATOM 255 O HIS A 18 -4.529 -6.630 0.156 1.00 0.00 O ATOM 256 CB HIS A 18 -5.386 -7.542 -2.330 1.00 0.00 C ATOM 257 CG HIS A 18 -6.852 -7.351 -2.027 1.00 0.00 C ATOM 258 ND1 HIS A 18 -7.849 -8.071 -2.662 1.00 0.00 N ATOM 259 CD2 HIS A 18 -7.479 -6.516 -1.150 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.019 -7.678 -2.182 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.789 -6.714 -1.245 1.00 0.00 N ATOM 0 H HIS A 18 -2.472 -6.477 -2.303 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.144 -5.475 -2.685 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.283 -7.941 -3.339 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.979 -8.289 -1.649 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.993 -5.813 -0.490 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.986 -8.055 -2.480 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.505 -6.226 -0.706 1.00 0.00 H new ATOM 269 N GLY A 19 -3.828 -4.620 -0.607 1.00 0.00 N ATOM 270 CA GLY A 19 -3.539 -4.093 0.715 1.00 0.00 C ATOM 271 C GLY A 19 -3.918 -2.615 0.811 1.00 0.00 C ATOM 272 O GLY A 19 -4.472 -2.050 -0.131 1.00 0.00 O ATOM 0 H GLY A 19 -3.639 -3.975 -1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.088 -4.662 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.478 -4.215 0.935 1.00 0.00 H new ATOM 276 N THR A 20 -3.604 -2.029 1.957 1.00 0.00 N ATOM 277 CA THR A 20 -3.904 -0.627 2.189 1.00 0.00 C ATOM 278 C THR A 20 -2.894 0.263 1.460 1.00 0.00 C ATOM 279 O THR A 20 -1.742 0.371 1.877 1.00 0.00 O ATOM 280 CB THR A 20 -3.939 -0.393 3.700 1.00 0.00 C ATOM 281 OG1 THR A 20 -3.675 -1.678 4.256 1.00 0.00 O ATOM 282 CG2 THR A 20 -5.341 -0.048 4.207 1.00 0.00 C ATOM 0 H THR A 20 -3.144 -2.501 2.736 1.00 0.00 H new ATOM 0 HA THR A 20 -4.879 -0.360 1.782 1.00 0.00 H new ATOM 0 HB THR A 20 -3.252 0.412 3.959 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.678 -1.618 5.234 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.310 0.108 5.285 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.691 0.861 3.719 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.022 -0.868 3.979 1.00 0.00 H new ATOM 290 N CYS A 21 -3.363 0.877 0.383 1.00 0.00 N ATOM 291 CA CYS A 21 -2.516 1.752 -0.408 1.00 0.00 C ATOM 292 C CYS A 21 -2.692 3.182 0.106 1.00 0.00 C ATOM 293 O CYS A 21 -3.797 3.585 0.466 1.00 0.00 O ATOM 294 CB CYS A 21 -2.823 1.640 -1.902 1.00 0.00 C ATOM 295 SG CYS A 21 -1.440 2.101 -3.008 1.00 0.00 S ATOM 0 H CYS A 21 -4.319 0.785 0.040 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.474 1.452 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.119 0.614 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.679 2.274 -2.131 1.00 0.00 H new ATOM 300 N ARG A 22 -1.586 3.913 0.122 1.00 0.00 N ATOM 301 CA ARG A 22 -1.604 5.289 0.584 1.00 0.00 C ATOM 302 C ARG A 22 -0.412 6.058 0.011 1.00 0.00 C ATOM 303 O ARG A 22 0.728 5.830 0.412 1.00 0.00 O ATOM 304 CB ARG A 22 -1.559 5.358 2.112 1.00 0.00 C ATOM 305 CG ARG A 22 -0.548 4.358 2.677 1.00 0.00 C ATOM 306 CD ARG A 22 -0.886 3.992 4.123 1.00 0.00 C ATOM 307 NE ARG A 22 0.357 3.837 4.910 1.00 0.00 N ATOM 308 CZ ARG A 22 0.482 4.192 6.206 1.00 0.00 C ATOM 309 NH1 ARG A 22 -0.192 5.255 6.694 1.00 0.00 N ATOM 310 NH2 ARG A 22 1.273 3.483 6.990 1.00 0.00 N ATOM 0 H ARG A 22 -0.671 3.576 -0.178 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.533 5.742 0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.292 6.367 2.426 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.549 5.149 2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.540 3.458 2.063 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.454 4.784 2.631 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.512 4.766 4.566 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.460 3.065 4.148 1.00 0.00 H new ATOM 0 HE ARG A 22 1.171 3.437 4.444 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.802 5.797 6.082 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.092 5.516 7.675 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.778 2.681 6.614 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.379 3.737 7.972 1.00 0.00 H new ATOM 320 N PHE A 23 -0.717 6.953 -0.918 1.00 0.00 N ATOM 321 CA PHE A 23 0.316 7.757 -1.550 1.00 0.00 C ATOM 322 C PHE A 23 0.589 9.029 -0.746 1.00 0.00 C ATOM 323 O PHE A 23 -0.229 9.947 -0.732 1.00 0.00 O ATOM 324 CB PHE A 23 -0.206 8.145 -2.935 1.00 0.00 C ATOM 325 CG PHE A 23 0.872 8.686 -3.876 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.163 8.767 -3.457 1.00 0.00 C ATOM 327 CD2 PHE A 23 0.540 9.083 -5.133 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.164 9.269 -4.330 1.00 0.00 C ATOM 329 CE2 PHE A 23 1.540 9.585 -6.008 1.00 0.00 C ATOM 330 CZ PHE A 23 2.832 9.667 -5.587 1.00 0.00 C ATOM 0 H PHE A 23 -1.664 7.139 -1.248 1.00 0.00 H new ATOM 0 HA PHE A 23 1.245 7.191 -1.609 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.671 7.273 -3.395 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.985 8.898 -2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.427 8.449 -2.459 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.485 9.017 -5.467 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.189 9.335 -3.996 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.276 9.901 -7.006 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.593 10.048 -6.251 1.00 0.00 H new ATOM 340 N LEU A 24 1.743 9.043 -0.095 1.00 0.00 N ATOM 341 CA LEU A 24 2.136 10.187 0.709 1.00 0.00 C ATOM 342 C LEU A 24 2.524 11.345 -0.213 1.00 0.00 C ATOM 343 O LEU A 24 3.706 11.639 -0.381 1.00 0.00 O ATOM 344 CB LEU A 24 3.234 9.795 1.700 1.00 0.00 C ATOM 345 CG LEU A 24 2.845 9.825 3.179 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.937 9.194 4.046 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.509 11.248 3.629 1.00 0.00 C ATOM 0 H LEU A 24 2.419 8.279 -0.108 1.00 0.00 H new ATOM 0 HA LEU A 24 1.299 10.530 1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.575 8.789 1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.083 10.463 1.554 1.00 0.00 H new ATOM 0 HG LEU A 24 1.944 9.225 3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.635 9.228 5.093 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.087 8.157 3.745 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.868 9.747 3.918 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.236 11.241 4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.378 11.890 3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.674 11.628 3.041 1.00 0.00 H new ATOM 359 N VAL A 25 1.506 11.970 -0.787 1.00 0.00 N ATOM 360 CA VAL A 25 1.726 13.088 -1.687 1.00 0.00 C ATOM 361 C VAL A 25 2.727 14.056 -1.055 1.00 0.00 C ATOM 362 O VAL A 25 3.690 14.467 -1.700 1.00 0.00 O ATOM 363 CB VAL A 25 0.391 13.750 -2.034 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.114 14.942 -1.116 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.353 14.170 -3.505 1.00 0.00 C ATOM 0 H VAL A 25 0.527 11.723 -0.646 1.00 0.00 H new ATOM 0 HA VAL A 25 2.157 12.743 -2.627 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.398 13.015 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.841 15.394 -1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.077 14.603 -0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.909 15.680 -1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.607 14.638 -3.725 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.156 14.880 -3.702 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.482 13.292 -4.138 1.00 0.00 H new ATOM 375 N GLN A 26 2.464 14.395 0.199 1.00 0.00 N ATOM 376 CA GLN A 26 3.330 15.308 0.925 1.00 0.00 C ATOM 377 C GLN A 26 4.775 14.804 0.898 1.00 0.00 C ATOM 378 O GLN A 26 5.712 15.593 0.998 1.00 0.00 O ATOM 379 CB GLN A 26 2.842 15.500 2.362 1.00 0.00 C ATOM 380 CG GLN A 26 2.304 14.189 2.939 1.00 0.00 C ATOM 381 CD GLN A 26 2.738 14.012 4.395 1.00 0.00 C ATOM 382 OE1 GLN A 26 1.929 13.944 5.306 1.00 0.00 O ATOM 383 NE2 GLN A 26 4.055 13.941 4.564 1.00 0.00 N ATOM 0 H GLN A 26 1.663 14.053 0.730 1.00 0.00 H new ATOM 0 HA GLN A 26 3.296 16.280 0.432 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.661 15.865 2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.061 16.260 2.386 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.216 14.179 2.876 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.665 13.350 2.344 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.677 14.005 3.758 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.443 13.823 5.500 1.00 0.00 H new ATOM 392 N GLU A 27 4.907 13.493 0.764 1.00 0.00 N ATOM 393 CA GLU A 27 6.221 12.873 0.723 1.00 0.00 C ATOM 394 C GLU A 27 6.534 12.385 -0.692 1.00 0.00 C ATOM 395 O GLU A 27 7.581 11.783 -0.928 1.00 0.00 O ATOM 396 CB GLU A 27 6.319 11.728 1.733 1.00 0.00 C ATOM 397 CG GLU A 27 7.670 11.743 2.450 1.00 0.00 C ATOM 398 CD GLU A 27 7.921 13.097 3.117 1.00 0.00 C ATOM 399 OE1 GLU A 27 7.013 13.470 3.953 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.938 13.748 2.836 1.00 0.00 O ATOM 0 H GLU A 27 4.126 12.842 0.682 1.00 0.00 H new ATOM 0 HA GLU A 27 6.963 13.622 1.000 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.515 11.813 2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.185 10.775 1.221 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.696 10.953 3.201 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.467 11.531 1.737 1.00 0.00 H new ATOM 407 N ASP A 28 5.607 12.662 -1.598 1.00 0.00 N ATOM 408 CA ASP A 28 5.770 12.258 -2.984 1.00 0.00 C ATOM 409 C ASP A 28 6.449 10.886 -3.035 1.00 0.00 C ATOM 410 O ASP A 28 7.534 10.747 -3.596 1.00 0.00 O ATOM 411 CB ASP A 28 6.652 13.249 -3.746 1.00 0.00 C ATOM 412 CG ASP A 28 7.740 13.924 -2.908 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.450 14.749 -2.030 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.947 13.566 -3.192 1.00 0.00 O ATOM 0 H ASP A 28 4.740 13.162 -1.399 1.00 0.00 H new ATOM 0 HA ASP A 28 4.782 12.225 -3.444 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.126 12.726 -4.576 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.015 14.021 -4.178 1.00 0.00 H new ATOM 419 N LYS A 29 5.780 9.909 -2.441 1.00 0.00 N ATOM 420 CA LYS A 29 6.305 8.555 -2.411 1.00 0.00 C ATOM 421 C LYS A 29 5.163 7.576 -2.126 1.00 0.00 C ATOM 422 O LYS A 29 4.466 7.707 -1.121 1.00 0.00 O ATOM 423 CB LYS A 29 7.465 8.450 -1.420 1.00 0.00 C ATOM 424 CG LYS A 29 6.964 8.542 0.023 1.00 0.00 C ATOM 425 CD LYS A 29 7.068 7.187 0.726 1.00 0.00 C ATOM 426 CE LYS A 29 8.169 7.204 1.789 1.00 0.00 C ATOM 427 NZ LYS A 29 9.092 6.063 1.598 1.00 0.00 N ATOM 0 H LYS A 29 4.879 10.028 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 29 6.721 8.288 -3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.989 7.506 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.184 9.247 -1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.547 9.284 0.568 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.928 8.882 0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.113 6.940 1.190 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.277 6.408 -0.007 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.723 8.141 1.732 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.724 7.157 2.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.833 6.090 2.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.562 5.171 1.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.531 6.125 0.657 1.00 0.00 H new ATOM 440 N PRO A 30 5.003 6.593 -3.052 1.00 0.00 N ATOM 441 CA PRO A 30 3.958 5.595 -2.910 1.00 0.00 C ATOM 442 C PRO A 30 4.323 4.568 -1.834 1.00 0.00 C ATOM 443 O PRO A 30 5.381 3.946 -1.899 1.00 0.00 O ATOM 444 CB PRO A 30 3.812 4.979 -4.292 1.00 0.00 C ATOM 445 CG PRO A 30 5.089 5.324 -5.040 1.00 0.00 C ATOM 446 CD PRO A 30 5.810 6.409 -4.255 1.00 0.00 C ATOM 0 HA PRO A 30 3.012 6.021 -2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.678 3.899 -4.226 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.938 5.378 -4.807 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.722 4.442 -5.142 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.860 5.670 -6.048 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.828 6.108 -4.007 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.881 7.333 -4.829 1.00 0.00 H new ATOM 454 N ALA A 31 3.425 4.425 -0.871 1.00 0.00 N ATOM 455 CA ALA A 31 3.638 3.486 0.217 1.00 0.00 C ATOM 456 C ALA A 31 2.293 2.901 0.652 1.00 0.00 C ATOM 457 O ALA A 31 1.383 3.639 1.027 1.00 0.00 O ATOM 458 CB ALA A 31 4.366 4.190 1.364 1.00 0.00 C ATOM 0 H ALA A 31 2.548 4.944 -0.821 1.00 0.00 H new ATOM 0 HA ALA A 31 4.267 2.658 -0.109 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.526 3.486 2.180 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.328 4.561 1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.763 5.026 1.719 1.00 0.00 H new ATOM 464 N CYS A 32 2.210 1.581 0.588 1.00 0.00 N ATOM 465 CA CYS A 32 0.991 0.888 0.970 1.00 0.00 C ATOM 466 C CYS A 32 1.298 0.009 2.184 1.00 0.00 C ATOM 467 O CYS A 32 2.376 0.107 2.769 1.00 0.00 O ATOM 468 CB CYS A 32 0.414 0.076 -0.191 1.00 0.00 C ATOM 469 SG CYS A 32 1.458 -1.321 -0.745 1.00 0.00 S ATOM 0 H CYS A 32 2.967 0.972 0.277 1.00 0.00 H new ATOM 0 HA CYS A 32 0.224 1.616 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.561 -0.312 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.248 0.744 -1.036 1.00 0.00 H new ATOM 474 N VAL A 33 0.332 -0.831 2.526 1.00 0.00 N ATOM 475 CA VAL A 33 0.486 -1.727 3.659 1.00 0.00 C ATOM 476 C VAL A 33 -0.367 -2.977 3.436 1.00 0.00 C ATOM 477 O VAL A 33 -1.414 -2.911 2.794 1.00 0.00 O ATOM 478 CB VAL A 33 0.142 -0.993 4.957 1.00 0.00 C ATOM 479 CG1 VAL A 33 0.062 -1.967 6.134 1.00 0.00 C ATOM 480 CG2 VAL A 33 1.150 0.124 5.239 1.00 0.00 C ATOM 0 H VAL A 33 -0.560 -0.910 2.038 1.00 0.00 H new ATOM 0 HA VAL A 33 1.522 -2.053 3.749 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.840 -0.536 4.832 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.184 -1.419 7.044 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.710 -2.711 5.939 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.023 -2.466 6.259 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.883 0.630 6.167 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.149 -0.302 5.333 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.137 0.841 4.418 1.00 0.00 H new ATOM 490 N CYS A 34 0.112 -4.086 3.978 1.00 0.00 N ATOM 491 CA CYS A 34 -0.593 -5.350 3.846 1.00 0.00 C ATOM 492 C CYS A 34 -2.036 -5.145 4.312 1.00 0.00 C ATOM 493 O CYS A 34 -2.358 -4.121 4.915 1.00 0.00 O ATOM 494 CB CYS A 34 0.103 -6.471 4.620 1.00 0.00 C ATOM 495 SG CYS A 34 -0.454 -8.160 4.192 1.00 0.00 S ATOM 0 H CYS A 34 0.981 -4.136 4.510 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.590 -5.664 2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.177 -6.402 4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.056 -6.310 5.686 1.00 0.00 H new ATOM 500 N HIS A 35 -2.865 -6.135 4.018 1.00 0.00 N ATOM 501 CA HIS A 35 -4.267 -6.076 4.400 1.00 0.00 C ATOM 502 C HIS A 35 -4.527 -7.058 5.545 1.00 0.00 C ATOM 503 O HIS A 35 -3.853 -8.080 5.656 1.00 0.00 O ATOM 504 CB HIS A 35 -5.170 -6.323 3.190 1.00 0.00 C ATOM 505 CG HIS A 35 -6.253 -5.286 3.012 1.00 0.00 C ATOM 506 ND1 HIS A 35 -6.077 -3.953 3.338 1.00 0.00 N ATOM 507 CD2 HIS A 35 -7.527 -5.401 2.537 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.201 -3.304 3.069 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.098 -4.203 2.574 1.00 0.00 N ATOM 0 H HIS A 35 -2.594 -6.983 3.520 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.509 -5.077 4.762 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.555 -6.350 2.290 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.633 -7.305 3.289 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.992 -6.312 2.190 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.375 -2.248 3.216 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.051 -3.990 2.280 1.00 0.00 H new ATOM 517 N SER A 36 -5.508 -6.711 6.365 1.00 0.00 N ATOM 518 CA SER A 36 -5.867 -7.548 7.498 1.00 0.00 C ATOM 519 C SER A 36 -6.423 -8.886 7.004 1.00 0.00 C ATOM 520 O SER A 36 -7.274 -8.918 6.117 1.00 0.00 O ATOM 521 CB SER A 36 -6.886 -6.849 8.398 1.00 0.00 C ATOM 522 OG SER A 36 -6.296 -6.371 9.603 1.00 0.00 O ATOM 0 H SER A 36 -6.065 -5.862 6.268 1.00 0.00 H new ATOM 0 HA SER A 36 -4.968 -7.731 8.087 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.334 -6.015 7.858 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.692 -7.542 8.639 1.00 0.00 H new ATOM 0 HG SER A 36 -6.980 -5.930 10.149 1.00 0.00 H new ATOM 528 N GLY A 37 -5.919 -9.956 7.601 1.00 0.00 N ATOM 529 CA GLY A 37 -6.356 -11.293 7.233 1.00 0.00 C ATOM 530 C GLY A 37 -5.933 -11.632 5.802 1.00 0.00 C ATOM 531 O GLY A 37 -6.771 -11.969 4.967 1.00 0.00 O ATOM 0 H GLY A 37 -5.213 -9.925 8.336 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.932 -12.021 7.924 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.440 -11.363 7.322 1.00 0.00 H new ATOM 535 N TYR A 38 -4.633 -11.533 5.564 1.00 0.00 N ATOM 536 CA TYR A 38 -4.089 -11.827 4.249 1.00 0.00 C ATOM 537 C TYR A 38 -2.718 -12.498 4.360 1.00 0.00 C ATOM 538 O TYR A 38 -2.372 -13.039 5.409 1.00 0.00 O ATOM 539 CB TYR A 38 -3.927 -10.477 3.549 1.00 0.00 C ATOM 540 CG TYR A 38 -4.661 -10.377 2.210 1.00 0.00 C ATOM 541 CD1 TYR A 38 -6.038 -10.449 2.173 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.946 -10.215 1.042 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.730 -10.356 0.913 1.00 0.00 C ATOM 544 CE2 TYR A 38 -4.636 -10.122 -0.218 1.00 0.00 C ATOM 545 CZ TYR A 38 -5.995 -10.197 -0.221 1.00 0.00 C ATOM 546 OH TYR A 38 -6.648 -10.108 -1.411 1.00 0.00 O ATOM 0 H TYR A 38 -3.941 -11.253 6.259 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.746 -12.505 3.704 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.291 -9.691 4.210 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.866 -10.290 3.385 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.597 -10.575 3.088 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.868 -10.158 1.073 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.808 -10.411 0.869 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.088 -9.996 -1.140 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.482 -9.607 -1.290 1.00 0.00 H new ATOM 556 N VAL A 39 -1.976 -12.440 3.264 1.00 0.00 N ATOM 557 CA VAL A 39 -0.651 -13.036 3.225 1.00 0.00 C ATOM 558 C VAL A 39 0.400 -11.946 3.447 1.00 0.00 C ATOM 559 O VAL A 39 0.099 -10.893 4.008 1.00 0.00 O ATOM 560 CB VAL A 39 -0.457 -13.794 1.910 1.00 0.00 C ATOM 561 CG1 VAL A 39 -1.589 -14.799 1.685 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.339 -12.827 0.731 1.00 0.00 C ATOM 0 H VAL A 39 -2.267 -11.990 2.396 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.537 -13.766 4.026 1.00 0.00 H new ATOM 0 HB VAL A 39 0.477 -14.351 1.979 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.427 -15.324 0.744 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.605 -15.518 2.504 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.542 -14.271 1.647 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.202 -13.392 -0.191 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.248 -12.229 0.658 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.517 -12.169 0.884 1.00 0.00 H new ATOM 572 N GLY A 40 1.611 -12.236 2.996 1.00 0.00 N ATOM 573 CA GLY A 40 2.708 -11.294 3.140 1.00 0.00 C ATOM 574 C GLY A 40 3.273 -10.899 1.774 1.00 0.00 C ATOM 575 O GLY A 40 2.541 -10.855 0.785 1.00 0.00 O ATOM 0 H GLY A 40 1.857 -13.110 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.362 -10.404 3.666 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.496 -11.738 3.749 1.00 0.00 H new ATOM 579 N ALA A 41 4.568 -10.619 1.762 1.00 0.00 N ATOM 580 CA ALA A 41 5.238 -10.229 0.533 1.00 0.00 C ATOM 581 C ALA A 41 4.555 -8.986 -0.042 1.00 0.00 C ATOM 582 O ALA A 41 4.917 -7.861 0.299 1.00 0.00 O ATOM 583 CB ALA A 41 5.233 -11.403 -0.447 1.00 0.00 C ATOM 0 H ALA A 41 5.171 -10.654 2.584 1.00 0.00 H new ATOM 0 HA ALA A 41 6.279 -9.973 0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.736 -11.110 -1.369 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.755 -12.250 -0.003 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.204 -11.687 -0.669 1.00 0.00 H new ATOM 589 N ARG A 42 3.580 -9.232 -0.904 1.00 0.00 N ATOM 590 CA ARG A 42 2.843 -8.147 -1.529 1.00 0.00 C ATOM 591 C ARG A 42 1.398 -8.127 -1.027 1.00 0.00 C ATOM 592 O ARG A 42 0.673 -7.159 -1.250 1.00 0.00 O ATOM 593 CB ARG A 42 2.844 -8.287 -3.053 1.00 0.00 C ATOM 594 CG ARG A 42 3.445 -7.046 -3.718 1.00 0.00 C ATOM 595 CD ARG A 42 4.974 -7.078 -3.657 1.00 0.00 C ATOM 596 NE ARG A 42 5.482 -8.299 -4.320 1.00 0.00 N ATOM 597 CZ ARG A 42 5.110 -8.700 -5.555 1.00 0.00 C ATOM 598 NH1 ARG A 42 5.745 -8.213 -6.604 1.00 0.00 N ATOM 599 NH2 ARG A 42 4.104 -9.586 -5.713 1.00 0.00 N ATOM 0 H ARG A 42 3.283 -10.167 -1.184 1.00 0.00 H new ATOM 0 HA ARG A 42 3.337 -7.213 -1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.415 -9.170 -3.340 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.825 -8.437 -3.409 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.120 -6.992 -4.757 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.076 -6.148 -3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.384 -6.193 -4.143 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.305 -7.053 -2.619 1.00 0.00 H new ATOM 0 HE ARG A 42 6.155 -8.874 -3.813 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.504 -7.544 -6.475 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.477 -8.505 -7.544 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.619 -9.958 -4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.829 -9.884 -6.649 1.00 0.00 H new ATOM 609 N CYS A 43 1.023 -9.208 -0.358 1.00 0.00 N ATOM 610 CA CYS A 43 -0.322 -9.326 0.177 1.00 0.00 C ATOM 611 C CYS A 43 -1.298 -9.449 -0.995 1.00 0.00 C ATOM 612 O CYS A 43 -2.301 -8.740 -1.049 1.00 0.00 O ATOM 613 CB CYS A 43 -0.673 -8.150 1.091 1.00 0.00 C ATOM 614 SG CYS A 43 0.349 -8.021 2.603 1.00 0.00 S ATOM 0 H CYS A 43 1.627 -10.009 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.390 -10.218 0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.575 -7.225 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.720 -8.235 1.383 1.00 0.00 H new ATOM 619 N GLU A 44 -0.968 -10.356 -1.904 1.00 0.00 N ATOM 620 CA GLU A 44 -1.802 -10.580 -3.072 1.00 0.00 C ATOM 621 C GLU A 44 -2.799 -11.710 -2.803 1.00 0.00 C ATOM 622 O GLU A 44 -3.858 -11.769 -3.425 1.00 0.00 O ATOM 623 CB GLU A 44 -0.949 -10.883 -4.305 1.00 0.00 C ATOM 624 CG GLU A 44 -0.278 -12.254 -4.185 1.00 0.00 C ATOM 625 CD GLU A 44 1.063 -12.146 -3.456 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.093 -11.850 -2.253 1.00 0.00 O ATOM 627 OE2 GLU A 44 2.100 -12.381 -4.187 1.00 0.00 O ATOM 0 H GLU A 44 -0.135 -10.943 -1.855 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.363 -9.667 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -1.573 -10.856 -5.198 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.189 -10.111 -4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.934 -12.938 -3.647 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.123 -12.675 -5.178 1.00 0.00 H new ATOM 634 N HIS A 45 -2.422 -12.579 -1.878 1.00 0.00 N ATOM 635 CA HIS A 45 -3.270 -13.704 -1.518 1.00 0.00 C ATOM 636 C HIS A 45 -3.886 -13.463 -0.139 1.00 0.00 C ATOM 637 O HIS A 45 -3.384 -12.649 0.636 1.00 0.00 O ATOM 638 CB HIS A 45 -2.490 -15.018 -1.598 1.00 0.00 C ATOM 639 CG HIS A 45 -2.599 -15.717 -2.932 1.00 0.00 C ATOM 640 ND1 HIS A 45 -1.550 -16.421 -3.498 1.00 0.00 N ATOM 641 CD2 HIS A 45 -3.643 -15.815 -3.804 1.00 0.00 C ATOM 642 CE1 HIS A 45 -1.955 -16.915 -4.658 1.00 0.00 C ATOM 643 NE2 HIS A 45 -3.252 -16.536 -4.848 1.00 0.00 N ATOM 0 H HIS A 45 -1.541 -12.528 -1.366 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.089 -13.790 -2.232 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.439 -14.818 -1.389 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.848 -15.689 -0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -4.622 -15.380 -3.668 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.363 -17.513 -5.335 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.826 -16.768 -5.658 1.00 0.00 H new ATOM 651 N ALA A 46 -4.965 -14.185 0.126 1.00 0.00 N ATOM 652 CA ALA A 46 -5.655 -14.060 1.399 1.00 0.00 C ATOM 653 C ALA A 46 -5.469 -15.348 2.204 1.00 0.00 C ATOM 654 O ALA A 46 -6.108 -16.360 1.919 1.00 0.00 O ATOM 655 CB ALA A 46 -7.129 -13.735 1.151 1.00 0.00 C ATOM 0 H ALA A 46 -5.378 -14.858 -0.519 1.00 0.00 H new ATOM 0 HA ALA A 46 -5.235 -13.242 1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -7.647 -13.641 2.106 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -7.207 -12.797 0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -7.585 -14.535 0.568 1.00 0.00 H new ATOM 661 N ASP A 47 -4.591 -15.268 3.194 1.00 0.00 N ATOM 662 CA ASP A 47 -4.313 -16.415 4.041 1.00 0.00 C ATOM 663 C ASP A 47 -5.631 -16.975 4.582 1.00 0.00 C ATOM 664 O ASP A 47 -6.657 -16.298 4.551 1.00 0.00 O ATOM 665 CB ASP A 47 -3.443 -16.020 5.236 1.00 0.00 C ATOM 666 CG ASP A 47 -4.211 -15.467 6.439 1.00 0.00 C ATOM 667 OD1 ASP A 47 -5.110 -16.126 6.981 1.00 0.00 O ATOM 668 OD2 ASP A 47 -3.846 -14.291 6.824 1.00 0.00 O ATOM 0 H ASP A 47 -4.063 -14.427 3.428 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.787 -17.157 3.441 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.874 -16.893 5.557 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.721 -15.272 4.909 1.00 0.00 H new