USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 335 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 33 THR OG1 : rot 108:sc= 0.0777 USER MOD Set 1.2: A 35 THR OG1 : rot 103:sc= 1.14 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -6.59! C(o=-5.4!,f=-3.8!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ -132:sc= -7.4! (180deg=-9.14!) USER MOD Set 2.2: A 28 TYR OH : rot 180:sc=-0.000754 USER MOD Set 2.3: A 40 HIS : no HD1:sc= -7.07! C(o=-14!,f=-20!) USER MOD Set 3.1: A 17 SER OG : rot -120:sc= 0.0592 USER MOD Set 3.2: A 31 HIS : no HE2:sc= -0.148 X(o=-0.088,f=0.13) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.729 X(o=-0.73,f=-0.98) USER MOD Single : A 34 ASN : amide:sc= -0.0112 K(o=-0.011,f=-0.62) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00554 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.678 -11.589 -11.139 1.00 0.00 N ATOM 2 CA GLY A 1 -14.673 -12.617 -11.342 1.00 0.00 C ATOM 3 C GLY A 1 -13.324 -12.042 -11.724 1.00 0.00 C ATOM 4 O GLY A 1 -12.471 -11.815 -10.866 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.582 -12.033 -10.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.374 -10.952 -10.375 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.799 -11.044 -12.016 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.569 -13.204 -10.430 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.008 -13.299 -12.123 1.00 0.00 H new ATOM 8 N SER A 2 -13.129 -11.805 -13.018 1.00 0.00 N ATOM 9 CA SER A 2 -11.872 -11.259 -13.513 1.00 0.00 C ATOM 10 C SER A 2 -12.078 -9.864 -14.097 1.00 0.00 C ATOM 11 O SER A 2 -11.481 -8.891 -13.636 1.00 0.00 O ATOM 12 CB SER A 2 -11.271 -12.183 -14.574 1.00 0.00 C ATOM 13 OG SER A 2 -9.965 -11.766 -14.934 1.00 0.00 O ATOM 0 H SER A 2 -13.826 -11.983 -13.741 1.00 0.00 H new ATOM 0 HA SER A 2 -11.182 -11.185 -12.673 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.238 -13.204 -14.195 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.910 -12.191 -15.457 1.00 0.00 H new ATOM 0 HG SER A 2 -9.603 -12.374 -15.612 1.00 0.00 H new ATOM 19 N SER A 3 -12.929 -9.775 -15.115 1.00 0.00 N ATOM 20 CA SER A 3 -13.213 -8.501 -15.764 1.00 0.00 C ATOM 21 C SER A 3 -14.057 -7.607 -14.861 1.00 0.00 C ATOM 22 O SER A 3 -15.286 -7.670 -14.878 1.00 0.00 O ATOM 23 CB SER A 3 -13.936 -8.732 -17.092 1.00 0.00 C ATOM 24 OG SER A 3 -13.156 -9.529 -17.966 1.00 0.00 O ATOM 0 H SER A 3 -13.433 -10.570 -15.507 1.00 0.00 H new ATOM 0 HA SER A 3 -12.264 -8.000 -15.957 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.894 -9.219 -16.908 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.151 -7.773 -17.564 1.00 0.00 H new ATOM 0 HG SER A 3 -13.641 -9.663 -18.807 1.00 0.00 H new ATOM 30 N GLY A 4 -13.388 -6.772 -14.072 1.00 0.00 N ATOM 31 CA GLY A 4 -14.091 -5.877 -13.173 1.00 0.00 C ATOM 32 C GLY A 4 -13.679 -6.065 -11.727 1.00 0.00 C ATOM 33 O GLY A 4 -14.390 -6.701 -10.949 1.00 0.00 O ATOM 0 H GLY A 4 -12.371 -6.700 -14.040 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.901 -4.846 -13.470 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.164 -6.043 -13.266 1.00 0.00 H new ATOM 37 N SER A 5 -12.525 -5.514 -11.364 1.00 0.00 N ATOM 38 CA SER A 5 -12.016 -5.629 -10.003 1.00 0.00 C ATOM 39 C SER A 5 -10.944 -4.578 -9.732 1.00 0.00 C ATOM 40 O SER A 5 -10.077 -4.330 -10.571 1.00 0.00 O ATOM 41 CB SER A 5 -11.445 -7.029 -9.767 1.00 0.00 C ATOM 42 OG SER A 5 -10.441 -7.337 -10.717 1.00 0.00 O ATOM 0 H SER A 5 -11.925 -4.983 -11.995 1.00 0.00 H new ATOM 0 HA SER A 5 -12.845 -5.461 -9.316 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.030 -7.091 -8.761 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.245 -7.766 -9.827 1.00 0.00 H new ATOM 0 HG SER A 5 -10.091 -8.236 -10.543 1.00 0.00 H new ATOM 48 N SER A 6 -11.009 -3.964 -8.555 1.00 0.00 N ATOM 49 CA SER A 6 -10.047 -2.937 -8.175 1.00 0.00 C ATOM 50 C SER A 6 -9.126 -3.439 -7.066 1.00 0.00 C ATOM 51 O SER A 6 -9.552 -4.175 -6.177 1.00 0.00 O ATOM 52 CB SER A 6 -10.775 -1.672 -7.715 1.00 0.00 C ATOM 53 OG SER A 6 -11.425 -1.035 -8.800 1.00 0.00 O ATOM 0 H SER A 6 -11.718 -4.160 -7.848 1.00 0.00 H new ATOM 0 HA SER A 6 -9.440 -2.701 -9.049 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.506 -1.928 -6.948 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.063 -0.984 -7.259 1.00 0.00 H new ATOM 0 HG SER A 6 -11.884 -0.231 -8.480 1.00 0.00 H new ATOM 59 N GLY A 7 -7.861 -3.035 -7.128 1.00 0.00 N ATOM 60 CA GLY A 7 -6.900 -3.452 -6.124 1.00 0.00 C ATOM 61 C GLY A 7 -6.761 -4.960 -6.046 1.00 0.00 C ATOM 62 O GLY A 7 -7.700 -5.692 -6.358 1.00 0.00 O ATOM 0 H GLY A 7 -7.485 -2.427 -7.855 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.929 -3.012 -6.350 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.206 -3.067 -5.151 1.00 0.00 H new ATOM 66 N GLU A 8 -5.587 -5.424 -5.630 1.00 0.00 N ATOM 67 CA GLU A 8 -5.330 -6.854 -5.516 1.00 0.00 C ATOM 68 C GLU A 8 -5.102 -7.251 -4.059 1.00 0.00 C ATOM 69 O GLU A 8 -4.823 -8.411 -3.757 1.00 0.00 O ATOM 70 CB GLU A 8 -4.113 -7.246 -6.358 1.00 0.00 C ATOM 71 CG GLU A 8 -3.916 -6.372 -7.585 1.00 0.00 C ATOM 72 CD GLU A 8 -3.041 -5.166 -7.307 1.00 0.00 C ATOM 73 OE1 GLU A 8 -2.947 -4.760 -6.130 1.00 0.00 O ATOM 74 OE2 GLU A 8 -2.449 -4.627 -8.266 1.00 0.00 O ATOM 0 H GLU A 8 -4.800 -4.831 -5.367 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.206 -7.385 -5.888 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.219 -7.192 -5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.219 -8.284 -6.674 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.467 -6.966 -8.381 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.888 -6.036 -7.947 1.00 0.00 H new ATOM 81 N ASP A 9 -5.223 -6.279 -3.162 1.00 0.00 N ATOM 82 CA ASP A 9 -5.031 -6.525 -1.737 1.00 0.00 C ATOM 83 C ASP A 9 -3.873 -7.490 -1.504 1.00 0.00 C ATOM 84 O ASP A 9 -3.894 -8.286 -0.564 1.00 0.00 O ATOM 85 CB ASP A 9 -6.312 -7.086 -1.118 1.00 0.00 C ATOM 86 CG ASP A 9 -6.338 -6.941 0.391 1.00 0.00 C ATOM 87 OD1 ASP A 9 -6.716 -5.855 0.876 1.00 0.00 O ATOM 88 OD2 ASP A 9 -5.980 -7.915 1.086 1.00 0.00 O ATOM 0 H ASP A 9 -5.453 -5.313 -3.396 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.791 -5.576 -1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.173 -6.572 -1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.408 -8.140 -1.380 1.00 0.00 H new ATOM 93 N LEU A 10 -2.865 -7.415 -2.365 1.00 0.00 N ATOM 94 CA LEU A 10 -1.697 -8.282 -2.253 1.00 0.00 C ATOM 95 C LEU A 10 -1.300 -8.477 -0.793 1.00 0.00 C ATOM 96 O LEU A 10 -1.580 -7.642 0.067 1.00 0.00 O ATOM 97 CB LEU A 10 -0.523 -7.694 -3.037 1.00 0.00 C ATOM 98 CG LEU A 10 -0.547 -7.919 -4.550 1.00 0.00 C ATOM 99 CD1 LEU A 10 0.799 -7.563 -5.164 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.916 -9.361 -4.868 1.00 0.00 C ATOM 0 H LEU A 10 -2.832 -6.763 -3.149 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.957 -9.254 -2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.488 -6.621 -2.850 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.400 -8.117 -2.641 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.305 -7.267 -4.984 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.763 -7.729 -6.241 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.023 -6.515 -4.966 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.576 -8.189 -4.726 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.928 -9.504 -5.949 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.181 -10.031 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.903 -9.582 -4.462 1.00 0.00 H new ATOM 112 N PRO A 11 -0.634 -9.605 -0.506 1.00 0.00 N ATOM 113 CA PRO A 11 -0.182 -9.934 0.849 1.00 0.00 C ATOM 114 C PRO A 11 0.950 -9.027 1.319 1.00 0.00 C ATOM 115 O PRO A 11 2.122 -9.406 1.278 1.00 0.00 O ATOM 116 CB PRO A 11 0.309 -11.378 0.718 1.00 0.00 C ATOM 117 CG PRO A 11 0.683 -11.522 -0.717 1.00 0.00 C ATOM 118 CD PRO A 11 -0.267 -10.644 -1.482 1.00 0.00 C ATOM 0 HA PRO A 11 -0.975 -9.804 1.586 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.162 -11.567 1.370 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.470 -12.088 0.997 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.716 -11.217 -0.884 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.601 -12.560 -1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.205 -10.216 -2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.140 -11.200 -1.825 1.00 0.00 H new ATOM 126 N LEU A 12 0.595 -7.829 1.767 1.00 0.00 N ATOM 127 CA LEU A 12 1.582 -6.867 2.247 1.00 0.00 C ATOM 128 C LEU A 12 2.633 -7.553 3.115 1.00 0.00 C ATOM 129 O LEU A 12 2.354 -8.521 3.821 1.00 0.00 O ATOM 130 CB LEU A 12 0.895 -5.754 3.041 1.00 0.00 C ATOM 131 CG LEU A 12 0.073 -4.756 2.225 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.877 -3.984 3.126 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.989 -3.803 1.470 1.00 0.00 C ATOM 0 H LEU A 12 -0.369 -7.499 1.808 1.00 0.00 H new ATOM 0 HA LEU A 12 2.080 -6.432 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.240 -6.214 3.781 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.658 -5.202 3.590 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.520 -5.311 1.498 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.454 -3.279 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.555 -4.679 3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.304 -3.440 3.877 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.387 -3.100 0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.608 -3.255 2.180 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.628 -4.371 0.794 1.00 0.00 H new ATOM 145 N PRO A 13 3.870 -7.037 3.063 1.00 0.00 N ATOM 146 CA PRO A 13 4.987 -7.582 3.840 1.00 0.00 C ATOM 147 C PRO A 13 4.835 -7.322 5.335 1.00 0.00 C ATOM 148 O PRO A 13 3.983 -6.547 5.771 1.00 0.00 O ATOM 149 CB PRO A 13 6.202 -6.833 3.289 1.00 0.00 C ATOM 150 CG PRO A 13 5.649 -5.557 2.754 1.00 0.00 C ATOM 151 CD PRO A 13 4.273 -5.883 2.243 1.00 0.00 C ATOM 0 HA PRO A 13 5.058 -8.666 3.745 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.941 -6.648 4.069 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.700 -7.407 2.508 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.606 -4.794 3.531 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.278 -5.163 1.956 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.589 -5.043 2.367 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.286 -6.129 1.181 1.00 0.00 H new ATOM 159 N PRO A 14 5.679 -7.984 6.141 1.00 0.00 N ATOM 160 CA PRO A 14 5.658 -7.839 7.600 1.00 0.00 C ATOM 161 C PRO A 14 6.145 -6.467 8.053 1.00 0.00 C ATOM 162 O PRO A 14 7.343 -6.188 8.040 1.00 0.00 O ATOM 163 CB PRO A 14 6.616 -8.933 8.078 1.00 0.00 C ATOM 164 CG PRO A 14 7.537 -9.159 6.929 1.00 0.00 C ATOM 165 CD PRO A 14 6.719 -8.923 5.690 1.00 0.00 C ATOM 0 HA PRO A 14 4.650 -7.930 8.005 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.162 -8.620 8.968 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.078 -9.844 8.339 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.387 -8.478 6.971 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.939 -10.172 6.944 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.321 -8.500 4.886 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.287 -9.849 5.311 1.00 0.00 H new ATOM 173 N GLY A 15 5.208 -5.614 8.454 1.00 0.00 N ATOM 174 CA GLY A 15 5.563 -4.282 8.907 1.00 0.00 C ATOM 175 C GLY A 15 4.824 -3.196 8.149 1.00 0.00 C ATOM 176 O GLY A 15 5.003 -2.009 8.420 1.00 0.00 O ATOM 0 H GLY A 15 4.209 -5.821 8.473 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.343 -4.193 9.971 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.637 -4.136 8.790 1.00 0.00 H new ATOM 180 N TRP A 16 3.995 -3.603 7.195 1.00 0.00 N ATOM 181 CA TRP A 16 3.229 -2.655 6.394 1.00 0.00 C ATOM 182 C TRP A 16 1.747 -2.712 6.752 1.00 0.00 C ATOM 183 O TRP A 16 1.247 -3.745 7.199 1.00 0.00 O ATOM 184 CB TRP A 16 3.417 -2.946 4.904 1.00 0.00 C ATOM 185 CG TRP A 16 4.734 -2.470 4.368 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.976 -2.863 4.778 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.938 -1.512 3.324 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.939 -2.206 4.052 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.329 -1.372 3.154 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.081 -0.759 2.517 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.880 -0.510 2.209 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.630 0.096 1.580 1.00 0.00 C ATOM 193 CH2 TRP A 16 6.018 0.215 1.432 1.00 0.00 C ATOM 0 H TRP A 16 3.836 -4.582 6.957 1.00 0.00 H new ATOM 0 HA TRP A 16 3.598 -1.653 6.611 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.331 -4.020 4.737 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.612 -2.471 4.344 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.172 -3.584 5.558 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.946 -2.321 4.164 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.010 -0.844 2.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.950 -0.417 2.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.977 0.683 0.951 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.415 0.892 0.690 1.00 0.00 H new ATOM 204 N SER A 17 1.051 -1.598 6.553 1.00 0.00 N ATOM 205 CA SER A 17 -0.373 -1.521 6.858 1.00 0.00 C ATOM 206 C SER A 17 -1.064 -0.488 5.973 1.00 0.00 C ATOM 207 O SER A 17 -0.648 0.669 5.908 1.00 0.00 O ATOM 208 CB SER A 17 -0.581 -1.168 8.332 1.00 0.00 C ATOM 209 OG SER A 17 -0.461 0.228 8.543 1.00 0.00 O ATOM 0 H SER A 17 1.450 -0.736 6.182 1.00 0.00 H new ATOM 0 HA SER A 17 -0.815 -2.497 6.659 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.566 -1.504 8.654 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.152 -1.696 8.943 1.00 0.00 H new ATOM 0 HG SER A 17 0.265 0.402 9.178 1.00 0.00 H new ATOM 215 N VAL A 18 -2.121 -0.915 5.292 1.00 0.00 N ATOM 216 CA VAL A 18 -2.872 -0.028 4.410 1.00 0.00 C ATOM 217 C VAL A 18 -4.029 0.633 5.152 1.00 0.00 C ATOM 218 O VAL A 18 -4.564 0.076 6.110 1.00 0.00 O ATOM 219 CB VAL A 18 -3.426 -0.786 3.189 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.599 -1.666 3.593 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.831 0.189 2.096 1.00 0.00 C ATOM 0 H VAL A 18 -2.478 -1.870 5.333 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.178 0.739 4.067 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.639 -1.430 2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.977 -2.193 2.717 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.271 -2.390 4.339 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.391 -1.046 4.013 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.220 -0.364 1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.601 0.861 2.475 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.962 0.771 1.787 1.00 0.00 H new ATOM 231 N ASP A 19 -4.411 1.823 4.700 1.00 0.00 N ATOM 232 CA ASP A 19 -5.506 2.560 5.319 1.00 0.00 C ATOM 233 C ASP A 19 -6.133 3.535 4.328 1.00 0.00 C ATOM 234 O ASP A 19 -5.445 4.100 3.479 1.00 0.00 O ATOM 235 CB ASP A 19 -5.008 3.315 6.552 1.00 0.00 C ATOM 236 CG ASP A 19 -6.132 3.679 7.502 1.00 0.00 C ATOM 237 OD1 ASP A 19 -7.077 2.873 7.640 1.00 0.00 O ATOM 238 OD2 ASP A 19 -6.068 4.768 8.108 1.00 0.00 O ATOM 0 H ASP A 19 -3.978 2.297 3.907 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.267 1.842 5.626 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.276 2.703 7.078 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.495 4.223 6.236 1.00 0.00 H new ATOM 243 N TRP A 20 -7.442 3.726 4.442 1.00 0.00 N ATOM 244 CA TRP A 20 -8.162 4.632 3.555 1.00 0.00 C ATOM 245 C TRP A 20 -8.419 5.971 4.237 1.00 0.00 C ATOM 246 O TRP A 20 -8.931 6.022 5.356 1.00 0.00 O ATOM 247 CB TRP A 20 -9.488 4.005 3.118 1.00 0.00 C ATOM 248 CG TRP A 20 -9.317 2.845 2.185 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.275 2.891 0.820 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.168 1.468 2.547 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.108 1.625 0.313 1.00 0.00 N ATOM 252 CE2 TRP A 20 -9.040 0.735 1.352 1.00 0.00 C ATOM 253 CE3 TRP A 20 -9.129 0.784 3.766 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.876 -0.649 1.342 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.968 -0.588 3.753 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.842 -1.292 2.548 1.00 0.00 C ATOM 0 H TRP A 20 -8.026 3.266 5.140 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.543 4.807 2.675 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -10.034 3.674 4.002 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.099 4.766 2.632 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.360 3.790 0.227 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.045 1.387 -0.677 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.223 1.318 4.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.779 -1.194 0.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.939 -1.128 4.688 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.715 -2.364 2.572 1.00 0.00 H new ATOM 267 N THR A 21 -8.063 7.056 3.556 1.00 0.00 N ATOM 268 CA THR A 21 -8.254 8.395 4.097 1.00 0.00 C ATOM 269 C THR A 21 -9.676 8.888 3.855 1.00 0.00 C ATOM 270 O THR A 21 -10.433 8.280 3.099 1.00 0.00 O ATOM 271 CB THR A 21 -7.264 9.399 3.476 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.617 9.656 2.112 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.840 8.867 3.544 1.00 0.00 C ATOM 0 H THR A 21 -7.640 7.033 2.628 1.00 0.00 H new ATOM 0 HA THR A 21 -8.071 8.331 5.170 1.00 0.00 H new ATOM 0 HB THR A 21 -7.317 10.327 4.046 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.984 10.296 1.725 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.159 9.593 3.100 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.563 8.700 4.585 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.776 7.927 2.996 1.00 0.00 H new ATOM 281 N MET A 22 -10.033 9.992 4.503 1.00 0.00 N ATOM 282 CA MET A 22 -11.365 10.567 4.358 1.00 0.00 C ATOM 283 C MET A 22 -11.793 10.581 2.894 1.00 0.00 C ATOM 284 O MET A 22 -12.809 9.988 2.528 1.00 0.00 O ATOM 285 CB MET A 22 -11.396 11.988 4.924 1.00 0.00 C ATOM 286 CG MET A 22 -12.800 12.545 5.089 1.00 0.00 C ATOM 287 SD MET A 22 -12.837 14.052 6.079 1.00 0.00 S ATOM 288 CE MET A 22 -12.856 13.369 7.734 1.00 0.00 C ATOM 0 H MET A 22 -9.418 10.506 5.134 1.00 0.00 H new ATOM 0 HA MET A 22 -12.065 9.946 4.918 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.895 11.996 5.892 1.00 0.00 H new ATOM 0 HB3 MET A 22 -10.828 12.645 4.265 1.00 0.00 H new ATOM 0 HG2 MET A 22 -13.223 12.750 4.106 1.00 0.00 H new ATOM 0 HG3 MET A 22 -13.433 11.791 5.557 1.00 0.00 H new ATOM 0 HE1 MET A 22 -12.879 14.180 8.462 1.00 0.00 H new ATOM 0 HE2 MET A 22 -13.740 12.743 7.859 1.00 0.00 H new ATOM 0 HE3 MET A 22 -11.961 12.767 7.890 1.00 0.00 H new ATOM 298 N ARG A 23 -11.014 11.261 2.060 1.00 0.00 N ATOM 299 CA ARG A 23 -11.314 11.354 0.636 1.00 0.00 C ATOM 300 C ARG A 23 -11.717 9.993 0.076 1.00 0.00 C ATOM 301 O ARG A 23 -12.698 9.878 -0.658 1.00 0.00 O ATOM 302 CB ARG A 23 -10.104 11.893 -0.128 1.00 0.00 C ATOM 303 CG ARG A 23 -9.854 13.376 0.093 1.00 0.00 C ATOM 304 CD ARG A 23 -10.637 14.226 -0.894 1.00 0.00 C ATOM 305 NE ARG A 23 -11.989 14.512 -0.419 1.00 0.00 N ATOM 306 CZ ARG A 23 -12.717 15.536 -0.849 1.00 0.00 C ATOM 307 NH1 ARG A 23 -12.228 16.367 -1.759 1.00 0.00 N ATOM 308 NH2 ARG A 23 -13.938 15.732 -0.368 1.00 0.00 N ATOM 0 H ARG A 23 -10.169 11.756 2.346 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.150 12.042 0.511 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.217 11.335 0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.248 11.712 -1.193 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.136 13.646 1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.789 13.586 -0.009 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.107 15.163 -1.065 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.691 13.711 -1.853 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.396 13.891 0.281 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.290 16.221 -2.131 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.790 17.152 -2.087 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.318 15.096 0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.496 16.519 -0.699 1.00 0.00 H new ATOM 322 N GLY A 24 -10.954 8.963 0.429 1.00 0.00 N ATOM 323 CA GLY A 24 -11.247 7.624 -0.048 1.00 0.00 C ATOM 324 C GLY A 24 -10.097 7.022 -0.828 1.00 0.00 C ATOM 325 O GLY A 24 -10.307 6.209 -1.729 1.00 0.00 O ATOM 0 H GLY A 24 -10.138 9.032 1.037 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.481 6.982 0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.135 7.653 -0.680 1.00 0.00 H new ATOM 329 N ARG A 25 -8.877 7.421 -0.485 1.00 0.00 N ATOM 330 CA ARG A 25 -7.688 6.917 -1.162 1.00 0.00 C ATOM 331 C ARG A 25 -7.016 5.822 -0.338 1.00 0.00 C ATOM 332 O ARG A 25 -6.944 5.908 0.888 1.00 0.00 O ATOM 333 CB ARG A 25 -6.700 8.056 -1.419 1.00 0.00 C ATOM 334 CG ARG A 25 -7.017 8.867 -2.664 1.00 0.00 C ATOM 335 CD ARG A 25 -6.259 10.186 -2.678 1.00 0.00 C ATOM 336 NE ARG A 25 -6.493 10.940 -3.907 1.00 0.00 N ATOM 337 CZ ARG A 25 -5.788 12.009 -4.259 1.00 0.00 C ATOM 338 NH1 ARG A 25 -4.810 12.449 -3.477 1.00 0.00 N ATOM 339 NH2 ARG A 25 -6.061 12.642 -5.393 1.00 0.00 N ATOM 0 H ARG A 25 -8.686 8.093 0.259 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.997 6.491 -2.117 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.692 8.721 -0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.696 7.641 -1.512 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.760 8.289 -3.551 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.089 9.061 -2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.562 10.787 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.192 9.992 -2.570 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.239 10.628 -4.529 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.599 11.966 -2.604 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.270 13.270 -3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.813 12.308 -5.995 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.519 13.463 -5.662 1.00 0.00 H new ATOM 353 N LYS A 26 -6.526 4.792 -1.021 1.00 0.00 N ATOM 354 CA LYS A 26 -5.859 3.681 -0.354 1.00 0.00 C ATOM 355 C LYS A 26 -4.346 3.874 -0.354 1.00 0.00 C ATOM 356 O LYS A 26 -3.701 3.800 -1.400 1.00 0.00 O ATOM 357 CB LYS A 26 -6.214 2.360 -1.041 1.00 0.00 C ATOM 358 CG LYS A 26 -5.813 1.132 -0.242 1.00 0.00 C ATOM 359 CD LYS A 26 -5.615 -0.077 -1.141 1.00 0.00 C ATOM 360 CE LYS A 26 -5.973 -1.369 -0.424 1.00 0.00 C ATOM 361 NZ LYS A 26 -4.798 -1.960 0.275 1.00 0.00 N ATOM 0 H LYS A 26 -6.579 4.704 -2.036 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.204 3.652 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.289 2.331 -1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.727 2.324 -2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.891 1.336 0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.581 0.913 0.500 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.231 0.028 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.578 -0.119 -1.473 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.766 -1.176 0.299 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.366 -2.087 -1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.732 -2.973 0.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.930 -1.478 -0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.910 -1.842 1.302 1.00 0.00 H new ATOM 375 N TYR A 27 -3.786 4.122 0.825 1.00 0.00 N ATOM 376 CA TYR A 27 -2.348 4.327 0.960 1.00 0.00 C ATOM 377 C TYR A 27 -1.740 3.311 1.922 1.00 0.00 C ATOM 378 O TYR A 27 -2.341 2.967 2.940 1.00 0.00 O ATOM 379 CB TYR A 27 -2.058 5.747 1.450 1.00 0.00 C ATOM 380 CG TYR A 27 -2.389 5.963 2.909 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.702 6.154 3.323 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.390 5.977 3.874 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.010 6.352 4.655 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.688 6.174 5.209 1.00 0.00 C ATOM 385 CZ TYR A 27 -2.999 6.360 5.594 1.00 0.00 C ATOM 386 OH TYR A 27 -3.300 6.558 6.922 1.00 0.00 O ATOM 0 H TYR A 27 -4.305 4.186 1.701 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.894 4.188 -0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.003 5.970 1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.629 6.454 0.848 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.495 6.147 2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.362 5.831 3.576 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.036 6.500 4.959 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.899 6.182 5.946 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.476 6.534 7.451 1.00 0.00 H new ATOM 396 N TYR A 28 -0.546 2.835 1.591 1.00 0.00 N ATOM 397 CA TYR A 28 0.143 1.856 2.424 1.00 0.00 C ATOM 398 C TYR A 28 1.176 2.534 3.321 1.00 0.00 C ATOM 399 O TYR A 28 1.902 3.427 2.884 1.00 0.00 O ATOM 400 CB TYR A 28 0.826 0.802 1.550 1.00 0.00 C ATOM 401 CG TYR A 28 -0.085 0.200 0.504 1.00 0.00 C ATOM 402 CD1 TYR A 28 -0.215 0.783 -0.750 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.817 -0.951 0.770 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.047 0.238 -1.709 1.00 0.00 C ATOM 405 CE2 TYR A 28 -1.650 -1.504 -0.183 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.763 -0.906 -1.420 1.00 0.00 C ATOM 407 OH TYR A 28 -2.591 -1.453 -2.374 1.00 0.00 O ATOM 0 H TYR A 28 -0.035 3.110 0.752 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.599 1.369 3.057 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.685 1.254 1.055 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.209 0.006 2.188 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.344 1.678 -0.979 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.733 -1.421 1.739 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.137 0.704 -2.679 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.210 -2.400 0.040 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.021 -2.256 -2.012 1.00 0.00 H new ATOM 417 N ILE A 29 1.233 2.103 4.576 1.00 0.00 N ATOM 418 CA ILE A 29 2.176 2.667 5.534 1.00 0.00 C ATOM 419 C ILE A 29 3.311 1.691 5.826 1.00 0.00 C ATOM 420 O ILE A 29 3.086 0.493 5.997 1.00 0.00 O ATOM 421 CB ILE A 29 1.480 3.038 6.857 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.298 3.972 6.591 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.471 3.686 7.813 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.824 3.827 7.595 1.00 0.00 C ATOM 0 H ILE A 29 0.638 1.366 4.953 1.00 0.00 H new ATOM 0 HA ILE A 29 2.584 3.571 5.082 1.00 0.00 H new ATOM 0 HB ILE A 29 1.102 2.127 7.320 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.651 5.003 6.599 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.092 3.776 5.592 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.964 3.943 8.743 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.283 2.990 8.022 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.876 4.590 7.359 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.628 4.519 7.345 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.204 2.806 7.571 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.450 4.051 8.594 1.00 0.00 H new ATOM 436 N ASP A 30 4.531 2.213 5.885 1.00 0.00 N ATOM 437 CA ASP A 30 5.703 1.389 6.161 1.00 0.00 C ATOM 438 C ASP A 30 6.224 1.640 7.571 1.00 0.00 C ATOM 439 O ASP A 30 6.788 2.696 7.859 1.00 0.00 O ATOM 440 CB ASP A 30 6.804 1.674 5.138 1.00 0.00 C ATOM 441 CG ASP A 30 6.264 1.821 3.730 1.00 0.00 C ATOM 442 OD1 ASP A 30 5.037 1.670 3.546 1.00 0.00 O ATOM 443 OD2 ASP A 30 7.067 2.088 2.811 1.00 0.00 O ATOM 0 H ASP A 30 4.735 3.203 5.746 1.00 0.00 H new ATOM 0 HA ASP A 30 5.408 0.343 6.084 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.329 2.587 5.419 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.535 0.866 5.161 1.00 0.00 H new ATOM 448 N HIS A 31 6.031 0.662 8.450 1.00 0.00 N ATOM 449 CA HIS A 31 6.481 0.776 9.833 1.00 0.00 C ATOM 450 C HIS A 31 7.983 0.529 9.938 1.00 0.00 C ATOM 451 O HIS A 31 8.627 0.961 10.893 1.00 0.00 O ATOM 452 CB HIS A 31 5.727 -0.214 10.722 1.00 0.00 C ATOM 453 CG HIS A 31 4.254 0.048 10.793 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.718 1.187 11.355 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.202 -0.690 10.368 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.401 1.138 11.273 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.062 0.009 10.678 1.00 0.00 N ATOM 0 H HIS A 31 5.566 -0.219 8.229 1.00 0.00 H new ATOM 0 HA HIS A 31 6.272 1.790 10.173 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.891 -1.224 10.347 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.144 -0.176 11.729 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.255 1.949 11.769 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.250 -1.650 9.876 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.717 1.893 11.632 1.00 0.00 H new ATOM 465 N ASN A 32 8.533 -0.169 8.949 1.00 0.00 N ATOM 466 CA ASN A 32 9.959 -0.474 8.931 1.00 0.00 C ATOM 467 C ASN A 32 10.767 0.728 8.451 1.00 0.00 C ATOM 468 O ASN A 32 11.892 0.954 8.899 1.00 0.00 O ATOM 469 CB ASN A 32 10.233 -1.680 8.029 1.00 0.00 C ATOM 470 CG ASN A 32 9.154 -2.739 8.140 1.00 0.00 C ATOM 471 OD1 ASN A 32 9.167 -3.563 9.055 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.212 -2.724 7.204 1.00 0.00 N ATOM 0 H ASN A 32 8.013 -0.534 8.151 1.00 0.00 H new ATOM 0 HA ASN A 32 10.266 -0.713 9.949 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.307 -1.347 6.994 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.196 -2.117 8.293 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.461 -3.413 7.226 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.240 -2.023 6.464 1.00 0.00 H new ATOM 479 N THR A 33 10.186 1.496 7.535 1.00 0.00 N ATOM 480 CA THR A 33 10.850 2.675 6.992 1.00 0.00 C ATOM 481 C THR A 33 10.164 3.955 7.453 1.00 0.00 C ATOM 482 O THR A 33 10.657 5.056 7.216 1.00 0.00 O ATOM 483 CB THR A 33 10.878 2.646 5.452 1.00 0.00 C ATOM 484 OG1 THR A 33 9.541 2.636 4.940 1.00 0.00 O ATOM 485 CG2 THR A 33 11.628 1.422 4.948 1.00 0.00 C ATOM 0 H THR A 33 9.256 1.323 7.153 1.00 0.00 H new ATOM 0 HA THR A 33 11.874 2.660 7.366 1.00 0.00 H new ATOM 0 HB THR A 33 11.395 3.539 5.102 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.334 3.510 4.548 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.635 1.423 3.858 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.653 1.446 5.317 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.134 0.519 5.307 1.00 0.00 H new ATOM 493 N ASN A 34 9.020 3.802 8.114 1.00 0.00 N ATOM 494 CA ASN A 34 8.265 4.948 8.609 1.00 0.00 C ATOM 495 C ASN A 34 7.874 5.877 7.465 1.00 0.00 C ATOM 496 O ASN A 34 7.958 7.100 7.585 1.00 0.00 O ATOM 497 CB ASN A 34 9.084 5.716 9.647 1.00 0.00 C ATOM 498 CG ASN A 34 8.855 5.207 11.058 1.00 0.00 C ATOM 499 OD1 ASN A 34 8.410 4.077 11.257 1.00 0.00 O ATOM 500 ND2 ASN A 34 9.159 6.041 12.044 1.00 0.00 N ATOM 0 H ASN A 34 8.596 2.897 8.319 1.00 0.00 H new ATOM 0 HA ASN A 34 7.355 4.575 9.078 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.143 5.635 9.402 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.826 6.774 9.599 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.026 5.754 13.014 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.526 6.969 11.832 1.00 0.00 H new ATOM 507 N THR A 35 7.446 5.289 6.351 1.00 0.00 N ATOM 508 CA THR A 35 7.043 6.063 5.184 1.00 0.00 C ATOM 509 C THR A 35 5.807 5.462 4.525 1.00 0.00 C ATOM 510 O THR A 35 5.557 4.260 4.629 1.00 0.00 O ATOM 511 CB THR A 35 8.177 6.144 4.145 1.00 0.00 C ATOM 512 OG1 THR A 35 8.736 4.844 3.928 1.00 0.00 O ATOM 513 CG2 THR A 35 9.266 7.101 4.606 1.00 0.00 C ATOM 0 H THR A 35 7.370 4.279 6.233 1.00 0.00 H new ATOM 0 HA THR A 35 6.811 7.068 5.536 1.00 0.00 H new ATOM 0 HB THR A 35 7.759 6.519 3.211 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.406 4.484 3.079 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.056 7.142 3.856 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.842 8.096 4.741 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.681 6.752 5.551 1.00 0.00 H new ATOM 521 N THR A 36 5.034 6.304 3.847 1.00 0.00 N ATOM 522 CA THR A 36 3.823 5.855 3.171 1.00 0.00 C ATOM 523 C THR A 36 4.051 5.715 1.670 1.00 0.00 C ATOM 524 O THR A 36 5.017 6.250 1.127 1.00 0.00 O ATOM 525 CB THR A 36 2.652 6.826 3.413 1.00 0.00 C ATOM 526 OG1 THR A 36 3.109 8.179 3.312 1.00 0.00 O ATOM 527 CG2 THR A 36 2.033 6.595 4.784 1.00 0.00 C ATOM 0 H THR A 36 5.225 7.301 3.751 1.00 0.00 H new ATOM 0 HA THR A 36 3.570 4.881 3.589 1.00 0.00 H new ATOM 0 HB THR A 36 1.893 6.642 2.653 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.358 8.790 3.465 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.208 7.292 4.933 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.660 5.573 4.847 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.787 6.755 5.555 1.00 0.00 H new ATOM 535 N HIS A 37 3.154 4.995 1.005 1.00 0.00 N ATOM 536 CA HIS A 37 3.256 4.786 -0.435 1.00 0.00 C ATOM 537 C HIS A 37 1.878 4.559 -1.050 1.00 0.00 C ATOM 538 O HIS A 37 1.109 3.722 -0.580 1.00 0.00 O ATOM 539 CB HIS A 37 4.165 3.594 -0.735 1.00 0.00 C ATOM 540 CG HIS A 37 5.562 3.761 -0.224 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.625 4.098 -1.034 1.00 0.00 N ATOM 542 CD2 HIS A 37 6.068 3.639 1.026 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.725 4.174 -0.305 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.414 3.900 0.949 1.00 0.00 N ATOM 0 H HIS A 37 2.348 4.546 1.440 1.00 0.00 H new ATOM 0 HA HIS A 37 3.688 5.683 -0.878 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.731 2.697 -0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.198 3.435 -1.813 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.571 4.263 -2.039 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.515 3.384 1.918 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.711 4.419 -0.672 1.00 0.00 H new ATOM 552 N TRP A 38 1.576 5.309 -2.102 1.00 0.00 N ATOM 553 CA TRP A 38 0.290 5.189 -2.782 1.00 0.00 C ATOM 554 C TRP A 38 0.171 3.844 -3.488 1.00 0.00 C ATOM 555 O TRP A 38 -0.926 3.303 -3.631 1.00 0.00 O ATOM 556 CB TRP A 38 0.115 6.327 -3.790 1.00 0.00 C ATOM 557 CG TRP A 38 -0.099 7.663 -3.147 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.670 8.780 -3.304 1.00 0.00 C ATOM 559 CD2 TRP A 38 -1.151 8.021 -2.245 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.159 9.812 -2.552 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.958 9.372 -1.895 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.239 7.333 -1.699 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.812 10.044 -1.023 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -3.085 8.001 -0.835 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.868 9.346 -0.506 1.00 0.00 C ATOM 0 H TRP A 38 2.202 6.007 -2.504 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.498 5.254 -2.031 1.00 0.00 H new ATOM 0 HB2 TRP A 38 0.997 6.376 -4.428 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.734 6.103 -4.436 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.550 8.844 -3.927 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.549 10.753 -2.493 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.415 6.297 -1.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.646 11.079 -0.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.927 7.478 -0.406 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.549 9.841 0.170 1.00 0.00 H new ATOM 576 N SER A 39 1.305 3.308 -3.928 1.00 0.00 N ATOM 577 CA SER A 39 1.326 2.027 -4.623 1.00 0.00 C ATOM 578 C SER A 39 1.771 0.907 -3.686 1.00 0.00 C ATOM 579 O SER A 39 2.286 1.163 -2.597 1.00 0.00 O ATOM 580 CB SER A 39 2.259 2.094 -5.833 1.00 0.00 C ATOM 581 OG SER A 39 1.912 3.172 -6.685 1.00 0.00 O ATOM 0 H SER A 39 2.221 3.742 -3.815 1.00 0.00 H new ATOM 0 HA SER A 39 0.314 1.811 -4.965 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.289 2.210 -5.496 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.208 1.157 -6.388 1.00 0.00 H new ATOM 0 HG SER A 39 2.524 3.194 -7.450 1.00 0.00 H new ATOM 587 N HIS A 40 1.567 -0.332 -4.117 1.00 0.00 N ATOM 588 CA HIS A 40 1.947 -1.492 -3.318 1.00 0.00 C ATOM 589 C HIS A 40 3.455 -1.717 -3.368 1.00 0.00 C ATOM 590 O HIS A 40 4.097 -1.558 -4.407 1.00 0.00 O ATOM 591 CB HIS A 40 1.217 -2.742 -3.814 1.00 0.00 C ATOM 592 CG HIS A 40 0.952 -3.747 -2.737 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.853 -4.730 -2.386 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.121 -3.918 -1.929 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.346 -5.463 -1.411 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.148 -4.990 -1.115 1.00 0.00 N ATOM 0 H HIS A 40 1.141 -0.560 -5.015 1.00 0.00 H new ATOM 0 HA HIS A 40 1.660 -1.299 -2.284 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.269 -2.445 -4.264 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.809 -3.211 -4.600 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.021 -3.322 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.828 -6.305 -0.937 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.475 -5.361 -0.398 1.00 0.00 H new ATOM 604 N PRO A 41 4.037 -2.093 -2.220 1.00 0.00 N ATOM 605 CA PRO A 41 5.476 -2.346 -2.108 1.00 0.00 C ATOM 606 C PRO A 41 5.903 -3.608 -2.850 1.00 0.00 C ATOM 607 O PRO A 41 7.044 -3.720 -3.299 1.00 0.00 O ATOM 608 CB PRO A 41 5.690 -2.516 -0.601 1.00 0.00 C ATOM 609 CG PRO A 41 4.369 -2.967 -0.080 1.00 0.00 C ATOM 610 CD PRO A 41 3.334 -2.301 -0.943 1.00 0.00 C ATOM 0 HA PRO A 41 6.066 -1.543 -2.550 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.469 -3.249 -0.392 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.000 -1.580 -0.137 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.279 -4.052 -0.131 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.245 -2.685 0.966 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.451 -2.928 -1.068 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.997 -1.358 -0.512 1.00 0.00 H new ATOM 618 N LEU A 42 4.979 -4.554 -2.978 1.00 0.00 N ATOM 619 CA LEU A 42 5.260 -5.808 -3.669 1.00 0.00 C ATOM 620 C LEU A 42 5.042 -5.664 -5.171 1.00 0.00 C ATOM 621 O LEU A 42 5.687 -6.341 -5.970 1.00 0.00 O ATOM 622 CB LEU A 42 4.371 -6.926 -3.119 1.00 0.00 C ATOM 623 CG LEU A 42 4.370 -7.095 -1.599 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.545 -8.308 -1.198 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.794 -7.218 -1.075 1.00 0.00 C ATOM 0 H LEU A 42 4.030 -4.477 -2.613 1.00 0.00 H new ATOM 0 HA LEU A 42 6.305 -6.063 -3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.347 -6.743 -3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.685 -7.868 -3.569 1.00 0.00 H new ATOM 0 HG LEU A 42 3.916 -6.210 -1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.556 -8.413 -0.113 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.518 -8.179 -1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.969 -9.203 -1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.774 -7.338 0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.274 -8.086 -1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.355 -6.319 -1.330 1.00 0.00 H new ATOM 637 N GLU A 43 4.129 -4.773 -5.549 1.00 0.00 N ATOM 638 CA GLU A 43 3.828 -4.539 -6.956 1.00 0.00 C ATOM 639 C GLU A 43 5.088 -4.152 -7.725 1.00 0.00 C ATOM 640 O GLU A 43 5.474 -4.824 -8.682 1.00 0.00 O ATOM 641 CB GLU A 43 2.773 -3.439 -7.098 1.00 0.00 C ATOM 642 CG GLU A 43 1.345 -3.959 -7.066 1.00 0.00 C ATOM 643 CD GLU A 43 0.325 -2.878 -7.369 1.00 0.00 C ATOM 644 OE1 GLU A 43 0.394 -2.286 -8.466 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.543 -2.625 -6.507 1.00 0.00 O ATOM 0 H GLU A 43 3.586 -4.203 -4.901 1.00 0.00 H new ATOM 0 HA GLU A 43 3.437 -5.465 -7.377 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.905 -2.714 -6.295 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.937 -2.909 -8.036 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.240 -4.766 -7.791 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.138 -4.383 -6.084 1.00 0.00 H new ATOM 652 N SER A 44 5.724 -3.065 -7.300 1.00 0.00 N ATOM 653 CA SER A 44 6.938 -2.586 -7.950 1.00 0.00 C ATOM 654 C SER A 44 8.038 -2.330 -6.926 1.00 0.00 C ATOM 655 O SER A 44 7.928 -1.432 -6.092 1.00 0.00 O ATOM 656 CB SER A 44 6.648 -1.305 -8.737 1.00 0.00 C ATOM 657 OG SER A 44 7.839 -0.759 -9.277 1.00 0.00 O ATOM 0 H SER A 44 5.419 -2.499 -6.508 1.00 0.00 H new ATOM 0 HA SER A 44 7.281 -3.358 -8.639 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.945 -1.520 -9.542 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.172 -0.573 -8.085 1.00 0.00 H new ATOM 0 HG SER A 44 7.628 0.057 -9.776 1.00 0.00 H new ATOM 663 N GLY A 45 9.100 -3.127 -6.995 1.00 0.00 N ATOM 664 CA GLY A 45 10.207 -2.971 -6.069 1.00 0.00 C ATOM 665 C GLY A 45 11.485 -3.603 -6.581 1.00 0.00 C ATOM 666 O GLY A 45 12.290 -2.964 -7.259 1.00 0.00 O ATOM 0 H GLY A 45 9.214 -3.878 -7.676 1.00 0.00 H new ATOM 0 HA2 GLY A 45 10.378 -1.910 -5.887 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.942 -3.420 -5.112 1.00 0.00 H new ATOM 670 N PRO A 46 11.688 -4.888 -6.253 1.00 0.00 N ATOM 671 CA PRO A 46 12.877 -5.634 -6.674 1.00 0.00 C ATOM 672 C PRO A 46 12.887 -5.913 -8.172 1.00 0.00 C ATOM 673 O PRO A 46 11.861 -5.791 -8.842 1.00 0.00 O ATOM 674 CB PRO A 46 12.771 -6.942 -5.886 1.00 0.00 C ATOM 675 CG PRO A 46 11.316 -7.102 -5.611 1.00 0.00 C ATOM 676 CD PRO A 46 10.770 -5.710 -5.447 1.00 0.00 C ATOM 0 HA PRO A 46 13.795 -5.079 -6.484 1.00 0.00 H new ATOM 0 HB2 PRO A 46 13.160 -7.783 -6.460 1.00 0.00 H new ATOM 0 HB3 PRO A 46 13.346 -6.895 -4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 46 10.819 -7.622 -6.430 1.00 0.00 H new ATOM 0 HG3 PRO A 46 11.152 -7.694 -4.711 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.743 -5.636 -5.806 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.765 -5.400 -4.402 1.00 0.00 H new ATOM 684 N SER A 47 14.050 -6.290 -8.692 1.00 0.00 N ATOM 685 CA SER A 47 14.194 -6.583 -10.114 1.00 0.00 C ATOM 686 C SER A 47 13.499 -7.894 -10.470 1.00 0.00 C ATOM 687 O SER A 47 13.670 -8.905 -9.789 1.00 0.00 O ATOM 688 CB SER A 47 15.674 -6.656 -10.494 1.00 0.00 C ATOM 689 OG SER A 47 15.844 -7.259 -11.766 1.00 0.00 O ATOM 0 H SER A 47 14.907 -6.400 -8.150 1.00 0.00 H new ATOM 0 HA SER A 47 13.722 -5.777 -10.677 1.00 0.00 H new ATOM 0 HB2 SER A 47 16.100 -5.653 -10.503 1.00 0.00 H new ATOM 0 HB3 SER A 47 16.218 -7.227 -9.742 1.00 0.00 H new ATOM 0 HG SER A 47 16.798 -7.293 -11.987 1.00 0.00 H new ATOM 695 N SER A 48 12.715 -7.868 -11.543 1.00 0.00 N ATOM 696 CA SER A 48 11.991 -9.052 -11.990 1.00 0.00 C ATOM 697 C SER A 48 12.532 -9.548 -13.327 1.00 0.00 C ATOM 698 O SER A 48 12.896 -10.715 -13.468 1.00 0.00 O ATOM 699 CB SER A 48 10.497 -8.746 -12.113 1.00 0.00 C ATOM 700 OG SER A 48 9.843 -8.883 -10.863 1.00 0.00 O ATOM 0 H SER A 48 12.565 -7.040 -12.119 1.00 0.00 H new ATOM 0 HA SER A 48 12.134 -9.837 -11.247 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.360 -7.732 -12.489 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.043 -9.420 -12.840 1.00 0.00 H new ATOM 0 HG SER A 48 8.890 -8.680 -10.968 1.00 0.00 H new ATOM 706 N GLY A 49 12.583 -8.650 -14.307 1.00 0.00 N ATOM 707 CA GLY A 49 13.081 -9.015 -15.621 1.00 0.00 C ATOM 708 C GLY A 49 12.346 -8.299 -16.737 1.00 0.00 C ATOM 709 O GLY A 49 11.158 -8.005 -16.619 1.00 0.00 O ATOM 0 H GLY A 49 12.289 -7.678 -14.215 1.00 0.00 H new ATOM 0 HA2 GLY A 49 14.144 -8.782 -15.681 1.00 0.00 H new ATOM 0 HA3 GLY A 49 12.983 -10.092 -15.757 1.00 0.00 H new TER 713 GLY A 49