USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 445 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 15 LYS NZ :NH3+ 153:sc= -1.83 (180deg=-2.95!) USER MOD Set 1.2: A 18 SER OG : rot 81:sc= 0.207 USER MOD Set 2.1: A 6 HIS : no HD1:sc= -14.3! C(o=-14!,f=-14!) USER MOD Set 2.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -160:sc= -0.0309 (180deg=-0.29) USER MOD Single : A 5 ASN :FLIP amide:sc= -2.58! C(o=-4.5!,f=-2.6!) USER MOD Single : A 7 GLN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 8 SER OG : rot 145:sc= -0.491 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -15.2! C(o=-15!,f=-20!) USER MOD Single : A 12 GLN :FLIP amide:sc= -3.72! C(o=-5.1!,f=-3.7!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -51:sc= 1.08 USER MOD Single : A 22 SER OG : rot 74:sc= 1.08 USER MOD Single : A 23 SER OG : rot 16:sc= 0.988 USER MOD Single : A 25 TYR OH : rot -104:sc= 0.87 USER MOD Single : A 26 HIS : no HE2:sc= -4.06! C(o=-4.1!,f=-7.4!) USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= -6.59! (180deg=-9.76!) USER MOD Single : A 28 GLN : amide:sc= -0.576 K(o=-0.58,f=-4.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0651 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 16:sc= 0.655 USER MOD Single : A 61 ASN : amide:sc= -4.07! C(o=-4.1!,f=-12!) USER MOD Single : A 62 ASN : amide:sc= -0.083 K(o=-0.083,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.039 0.177 0.680 1.00 0.70 N ATOM 2 CA ARG A 1 0.566 1.263 1.546 1.00 0.68 C ATOM 3 C ARG A 1 1.226 2.341 0.686 1.00 0.66 C ATOM 4 O ARG A 1 2.027 2.038 -0.175 1.00 1.25 O ATOM 5 CB ARG A 1 1.621 0.699 2.511 1.00 0.61 C ATOM 6 CG ARG A 1 0.932 -0.160 3.585 1.00 0.88 C ATOM 7 CD ARG A 1 0.182 0.731 4.588 1.00 1.66 C ATOM 8 NE ARG A 1 0.625 0.382 5.969 1.00 0.60 N ATOM 9 CZ ARG A 1 0.170 -0.701 6.538 1.00 0.78 C ATOM 10 NH1 ARG A 1 -1.118 -0.839 6.698 1.00 0.91 N ATOM 11 NH2 ARG A 1 1.022 -1.606 6.937 1.00 0.84 N ATOM 0 H1 ARG A 1 -0.682 -0.363 1.200 1.00 0.70 H new ATOM 0 H2 ARG A 1 -0.387 0.590 -0.174 1.00 0.70 H new ATOM 0 H3 ARG A 1 0.816 -0.458 0.407 1.00 0.70 H new ATOM 0 HA ARG A 1 -0.264 1.690 2.109 1.00 0.68 H new ATOM 0 HB2 ARG A 1 2.347 0.099 1.962 1.00 0.61 H new ATOM 0 HB3 ARG A 1 2.171 1.514 2.981 1.00 0.61 H new ATOM 0 HG2 ARG A 1 0.235 -0.853 3.113 1.00 0.88 H new ATOM 0 HG3 ARG A 1 1.674 -0.762 4.109 1.00 0.88 H new ATOM 0 HD2 ARG A 1 0.383 1.782 4.382 1.00 1.66 H new ATOM 0 HD3 ARG A 1 -0.894 0.587 4.489 1.00 1.66 H new ATOM 0 HE ARG A 1 1.280 0.986 6.466 1.00 0.60 H new ATOM 0 HH11 ARG A 1 -1.753 -0.107 6.380 1.00 0.91 H new ATOM 0 HH12 ARG A 1 -1.490 -1.679 7.141 1.00 0.91 H new ATOM 0 HH21 ARG A 1 2.022 -1.460 6.802 1.00 0.84 H new ATOM 0 HH22 ARG A 1 0.687 -2.460 7.384 1.00 0.84 H new ATOM 27 N ILE A 2 0.872 3.576 0.943 1.00 0.15 N ATOM 28 CA ILE A 2 1.462 4.703 0.155 1.00 0.11 C ATOM 29 C ILE A 2 2.245 5.636 1.063 1.00 0.17 C ATOM 30 O ILE A 2 2.146 5.570 2.272 1.00 0.22 O ATOM 31 CB ILE A 2 0.313 5.492 -0.496 1.00 0.29 C ATOM 32 CG1 ILE A 2 -0.159 4.732 -1.728 1.00 0.40 C ATOM 33 CG2 ILE A 2 0.802 6.888 -0.968 1.00 0.38 C ATOM 34 CD1 ILE A 2 -1.458 5.356 -2.248 1.00 0.48 C ATOM 0 H ILE A 2 0.203 3.852 1.661 1.00 0.15 H new ATOM 0 HA ILE A 2 2.136 4.300 -0.601 1.00 0.11 H new ATOM 0 HB ILE A 2 -0.485 5.612 0.237 1.00 0.29 H new ATOM 0 HG12 ILE A 2 0.607 4.763 -2.503 1.00 0.40 H new ATOM 0 HG13 ILE A 2 -0.321 3.683 -1.481 1.00 0.40 H new ATOM 0 HG21 ILE A 2 -0.027 7.428 -1.425 1.00 0.38 H new ATOM 0 HG22 ILE A 2 1.175 7.451 -0.113 1.00 0.38 H new ATOM 0 HG23 ILE A 2 1.602 6.766 -1.698 1.00 0.38 H new ATOM 0 HD11 ILE A 2 -1.796 4.812 -3.130 1.00 0.48 H new ATOM 0 HD12 ILE A 2 -2.223 5.302 -1.473 1.00 0.48 H new ATOM 0 HD13 ILE A 2 -1.281 6.399 -2.511 1.00 0.48 H new ATOM 46 N CYS A 3 3.011 6.486 0.452 1.00 0.19 N ATOM 47 CA CYS A 3 3.818 7.446 1.241 1.00 0.26 C ATOM 48 C CYS A 3 4.116 8.690 0.426 1.00 0.29 C ATOM 49 O CYS A 3 4.402 8.621 -0.753 1.00 0.39 O ATOM 50 CB CYS A 3 5.147 6.798 1.623 1.00 0.31 C ATOM 51 SG CYS A 3 5.588 6.745 3.382 1.00 1.71 S ATOM 0 H CYS A 3 3.114 6.558 -0.560 1.00 0.19 H new ATOM 0 HA CYS A 3 3.251 7.720 2.131 1.00 0.26 H new ATOM 0 HB2 CYS A 3 5.140 5.774 1.248 1.00 0.31 H new ATOM 0 HB3 CYS A 3 5.941 7.326 1.094 1.00 0.31 H new ATOM 56 N PHE A 4 4.035 9.801 1.078 1.00 0.23 N ATOM 57 CA PHE A 4 4.309 11.086 0.384 1.00 0.25 C ATOM 58 C PHE A 4 5.816 11.231 0.180 1.00 0.23 C ATOM 59 O PHE A 4 6.570 11.101 1.123 1.00 0.54 O ATOM 60 CB PHE A 4 3.775 12.213 1.271 1.00 0.29 C ATOM 61 CG PHE A 4 2.252 12.225 1.172 1.00 0.32 C ATOM 62 CD1 PHE A 4 1.628 12.483 -0.035 1.00 0.33 C ATOM 63 CD2 PHE A 4 1.483 11.888 2.266 1.00 0.35 C ATOM 64 CE1 PHE A 4 0.260 12.389 -0.149 1.00 0.38 C ATOM 65 CE2 PHE A 4 0.112 11.797 2.152 1.00 0.40 C ATOM 66 CZ PHE A 4 -0.498 12.042 0.942 1.00 0.41 C ATOM 0 H PHE A 4 3.791 9.882 2.065 1.00 0.23 H new ATOM 0 HA PHE A 4 3.825 11.122 -0.592 1.00 0.25 H new ATOM 0 HB2 PHE A 4 4.086 12.062 2.305 1.00 0.29 H new ATOM 0 HB3 PHE A 4 4.183 13.172 0.952 1.00 0.29 H new ATOM 0 HD1 PHE A 4 2.219 12.761 -0.895 1.00 0.33 H new ATOM 0 HD2 PHE A 4 1.957 11.694 3.217 1.00 0.35 H new ATOM 0 HE1 PHE A 4 -0.218 12.588 -1.097 1.00 0.38 H new ATOM 0 HE2 PHE A 4 -0.484 11.533 3.013 1.00 0.40 H new ATOM 0 HZ PHE A 4 -1.571 11.961 0.851 1.00 0.41 H new ATOM 76 N ASN A 5 6.231 11.503 -1.042 1.00 0.29 N ATOM 77 CA ASN A 5 7.703 11.644 -1.287 1.00 0.22 C ATOM 78 C ASN A 5 8.172 13.063 -1.626 1.00 0.22 C ATOM 79 O ASN A 5 8.945 13.245 -2.544 1.00 0.22 O ATOM 80 CB ASN A 5 8.083 10.716 -2.448 1.00 0.25 C ATOM 81 CG ASN A 5 7.430 11.204 -3.740 1.00 0.38 C ATOM 82 OD1 ASN A 5 6.399 10.558 -4.205 1.00 0.88 O flip ATOM 83 ND2 ASN A 5 7.858 12.170 -4.340 1.00 0.05 N flip ATOM 0 H ASN A 5 5.631 11.630 -1.857 1.00 0.29 H new ATOM 0 HA ASN A 5 8.196 11.383 -0.350 1.00 0.22 H new ATOM 0 HB2 ASN A 5 9.166 10.691 -2.565 1.00 0.25 H new ATOM 0 HB3 ASN A 5 7.762 9.697 -2.231 1.00 0.25 H new ATOM 0 HD21 ASN A 5 8.665 12.678 -3.979 1.00 0.05 H new ATOM 0 HD22 ASN A 5 7.410 12.473 -5.205 1.00 0.05 H new ATOM 90 N HIS A 6 7.703 14.033 -0.889 1.00 0.23 N ATOM 91 CA HIS A 6 8.126 15.439 -1.161 1.00 0.22 C ATOM 92 C HIS A 6 8.600 16.096 0.147 1.00 0.20 C ATOM 93 O HIS A 6 9.031 15.413 1.055 1.00 0.22 O ATOM 94 CB HIS A 6 6.928 16.196 -1.756 1.00 0.33 C ATOM 95 CG HIS A 6 5.659 15.628 -1.198 1.00 0.36 C ATOM 96 ND1 HIS A 6 4.928 16.152 -0.306 1.00 0.44 N ATOM 97 CD2 HIS A 6 5.035 14.492 -1.563 1.00 0.33 C ATOM 98 CE1 HIS A 6 3.904 15.424 -0.100 1.00 0.47 C ATOM 99 NE2 HIS A 6 3.903 14.353 -0.876 1.00 0.39 N ATOM 0 H HIS A 6 7.049 13.916 -0.115 1.00 0.23 H new ATOM 0 HA HIS A 6 8.954 15.463 -1.869 1.00 0.22 H new ATOM 0 HB2 HIS A 6 7.000 17.258 -1.520 1.00 0.33 H new ATOM 0 HB3 HIS A 6 6.932 16.110 -2.843 1.00 0.33 H new ATOM 0 HD2 HIS A 6 5.399 13.796 -2.304 1.00 0.33 H new ATOM 0 HE1 HIS A 6 3.132 15.653 0.619 1.00 0.47 H new ATOM 0 HE2 HIS A 6 3.209 13.608 -0.934 1.00 0.39 H new ATOM 107 N GLN A 7 8.524 17.391 0.224 1.00 0.27 N ATOM 108 CA GLN A 7 8.966 18.083 1.463 1.00 0.42 C ATOM 109 C GLN A 7 8.127 19.335 1.720 1.00 0.53 C ATOM 110 O GLN A 7 7.183 19.610 1.013 1.00 1.00 O ATOM 111 CB GLN A 7 10.431 18.516 1.289 1.00 0.44 C ATOM 112 CG GLN A 7 11.362 17.297 1.349 1.00 0.46 C ATOM 113 CD GLN A 7 12.685 17.708 2.002 1.00 1.00 C ATOM 114 OE1 GLN A 7 13.724 17.728 1.369 1.00 1.82 O ATOM 115 NE2 GLN A 7 12.693 18.044 3.265 1.00 1.36 N ATOM 0 H GLN A 7 8.176 18.001 -0.516 1.00 0.27 H new ATOM 0 HA GLN A 7 8.851 17.398 2.303 1.00 0.42 H new ATOM 0 HB2 GLN A 7 10.554 19.029 0.335 1.00 0.44 H new ATOM 0 HB3 GLN A 7 10.702 19.227 2.070 1.00 0.44 H new ATOM 0 HG2 GLN A 7 10.894 16.495 1.920 1.00 0.46 H new ATOM 0 HG3 GLN A 7 11.542 16.912 0.345 1.00 0.46 H new ATOM 0 HE21 GLN A 7 11.826 18.030 3.802 1.00 1.36 H new ATOM 0 HE22 GLN A 7 13.566 18.321 3.714 1.00 1.36 H new ATOM 124 N SER A 8 8.495 20.050 2.748 1.00 0.16 N ATOM 125 CA SER A 8 7.767 21.301 3.115 1.00 0.18 C ATOM 126 C SER A 8 6.273 21.245 2.783 1.00 0.45 C ATOM 127 O SER A 8 5.500 20.678 3.529 1.00 1.21 O ATOM 128 CB SER A 8 8.394 22.478 2.354 1.00 0.49 C ATOM 129 OG SER A 8 8.430 22.045 1.001 1.00 2.82 O ATOM 0 H SER A 8 9.279 19.818 3.358 1.00 0.16 H new ATOM 0 HA SER A 8 7.857 21.422 4.194 1.00 0.18 H new ATOM 0 HB2 SER A 8 7.800 23.385 2.465 1.00 0.49 H new ATOM 0 HB3 SER A 8 9.393 22.704 2.726 1.00 0.49 H new ATOM 0 HG SER A 8 8.269 22.809 0.409 1.00 2.82 H new ATOM 135 N SER A 9 5.888 21.829 1.669 1.00 0.93 N ATOM 136 CA SER A 9 4.440 21.799 1.312 1.00 1.09 C ATOM 137 C SER A 9 4.177 21.914 -0.196 1.00 1.18 C ATOM 138 O SER A 9 3.055 22.150 -0.600 1.00 2.95 O ATOM 139 CB SER A 9 3.771 22.991 2.004 1.00 1.30 C ATOM 140 OG SER A 9 2.522 22.481 2.444 1.00 2.18 O ATOM 0 H SER A 9 6.499 22.312 1.010 1.00 0.93 H new ATOM 0 HA SER A 9 4.040 20.837 1.633 1.00 1.09 H new ATOM 0 HB2 SER A 9 4.370 23.354 2.839 1.00 1.30 H new ATOM 0 HB3 SER A 9 3.640 23.828 1.318 1.00 1.30 H new ATOM 0 HG SER A 9 2.024 23.188 2.905 1.00 2.18 H new ATOM 146 N GLN A 10 5.188 21.752 -1.007 1.00 0.84 N ATOM 147 CA GLN A 10 4.942 21.862 -2.479 1.00 0.61 C ATOM 148 C GLN A 10 3.876 20.831 -2.873 1.00 0.56 C ATOM 149 O GLN A 10 3.527 19.989 -2.069 1.00 0.53 O ATOM 150 CB GLN A 10 6.252 21.561 -3.242 1.00 0.86 C ATOM 151 CG GLN A 10 7.429 21.414 -2.273 1.00 2.05 C ATOM 152 CD GLN A 10 7.321 20.091 -1.519 1.00 2.40 C ATOM 153 OE1 GLN A 10 8.309 19.552 -1.070 1.00 3.20 O ATOM 154 NE2 GLN A 10 6.149 19.534 -1.358 1.00 2.69 N ATOM 0 H GLN A 10 6.149 21.554 -0.728 1.00 0.84 H new ATOM 0 HA GLN A 10 4.603 22.867 -2.728 1.00 0.61 H new ATOM 0 HB2 GLN A 10 6.137 20.645 -3.822 1.00 0.86 H new ATOM 0 HB3 GLN A 10 6.457 22.364 -3.950 1.00 0.86 H new ATOM 0 HG2 GLN A 10 8.370 21.454 -2.822 1.00 2.05 H new ATOM 0 HG3 GLN A 10 7.436 22.245 -1.567 1.00 2.05 H new ATOM 0 HE21 GLN A 10 5.314 19.984 -1.734 1.00 2.69 H new ATOM 0 HE22 GLN A 10 6.069 18.650 -0.856 1.00 2.69 H new ATOM 163 N PRO A 11 3.359 20.900 -4.088 1.00 0.56 N ATOM 164 CA PRO A 11 2.334 19.937 -4.513 1.00 0.51 C ATOM 165 C PRO A 11 2.742 18.530 -4.096 1.00 0.48 C ATOM 166 O PRO A 11 3.749 18.013 -4.531 1.00 0.82 O ATOM 167 CB PRO A 11 2.275 20.099 -6.040 1.00 0.46 C ATOM 168 CG PRO A 11 2.940 21.461 -6.367 1.00 0.45 C ATOM 169 CD PRO A 11 3.753 21.877 -5.127 1.00 0.60 C ATOM 0 HA PRO A 11 1.358 20.109 -4.060 1.00 0.51 H new ATOM 0 HB2 PRO A 11 2.799 19.283 -6.537 1.00 0.46 H new ATOM 0 HB3 PRO A 11 1.244 20.077 -6.392 1.00 0.46 H new ATOM 0 HG2 PRO A 11 3.587 21.374 -7.240 1.00 0.45 H new ATOM 0 HG3 PRO A 11 2.185 22.211 -6.602 1.00 0.45 H new ATOM 0 HD2 PRO A 11 4.825 21.839 -5.323 1.00 0.60 H new ATOM 0 HD3 PRO A 11 3.520 22.897 -4.822 1.00 0.60 H new ATOM 177 N GLN A 12 1.938 17.943 -3.255 1.00 0.48 N ATOM 178 CA GLN A 12 2.246 16.572 -2.775 1.00 0.52 C ATOM 179 C GLN A 12 2.319 15.506 -3.864 1.00 0.57 C ATOM 180 O GLN A 12 1.474 15.384 -4.727 1.00 0.83 O ATOM 181 CB GLN A 12 1.191 16.160 -1.737 1.00 0.62 C ATOM 182 CG GLN A 12 -0.127 15.796 -2.424 1.00 0.74 C ATOM 183 CD GLN A 12 -0.553 16.937 -3.358 1.00 2.75 C ATOM 184 OE1 GLN A 12 -1.326 17.882 -2.896 1.00 4.35 O flip ATOM 185 NE2 GLN A 12 -0.194 16.979 -4.516 1.00 3.50 N flip ATOM 0 H GLN A 12 1.083 18.354 -2.881 1.00 0.48 H new ATOM 0 HA GLN A 12 3.247 16.624 -2.347 1.00 0.52 H new ATOM 0 HB2 GLN A 12 1.554 15.309 -1.160 1.00 0.62 H new ATOM 0 HB3 GLN A 12 1.027 16.976 -1.033 1.00 0.62 H new ATOM 0 HG2 GLN A 12 -0.010 14.873 -2.991 1.00 0.74 H new ATOM 0 HG3 GLN A 12 -0.900 15.616 -1.677 1.00 0.74 H new ATOM 0 HE21 GLN A 12 0.410 16.247 -4.890 1.00 3.50 H new ATOM 0 HE22 GLN A 12 -0.496 17.746 -5.116 1.00 3.50 H new ATOM 194 N THR A 13 3.378 14.765 -3.772 1.00 0.33 N ATOM 195 CA THR A 13 3.641 13.665 -4.722 1.00 0.40 C ATOM 196 C THR A 13 3.531 12.377 -3.908 1.00 0.29 C ATOM 197 O THR A 13 3.602 12.442 -2.699 1.00 0.61 O ATOM 198 CB THR A 13 5.072 13.816 -5.250 1.00 0.44 C ATOM 199 OG1 THR A 13 5.402 15.178 -5.045 1.00 1.02 O ATOM 200 CG2 THR A 13 5.127 13.633 -6.772 1.00 1.30 C ATOM 0 H THR A 13 4.093 14.882 -3.054 1.00 0.33 H new ATOM 0 HA THR A 13 2.949 13.665 -5.564 1.00 0.40 H new ATOM 0 HB THR A 13 5.721 13.090 -4.759 1.00 0.44 H new ATOM 0 HG1 THR A 13 6.314 15.345 -5.362 1.00 1.02 H new ATOM 0 HG21 THR A 13 6.155 13.746 -7.115 1.00 1.30 H new ATOM 0 HG22 THR A 13 4.765 12.638 -7.032 1.00 1.30 H new ATOM 0 HG23 THR A 13 4.500 14.384 -7.252 1.00 1.30 H new ATOM 208 N THR A 14 3.357 11.245 -4.533 1.00 0.83 N ATOM 209 CA THR A 14 3.250 10.006 -3.704 1.00 0.68 C ATOM 210 C THR A 14 4.033 8.835 -4.263 1.00 0.66 C ATOM 211 O THR A 14 4.462 8.825 -5.399 1.00 1.14 O ATOM 212 CB THR A 14 1.776 9.618 -3.600 1.00 0.74 C ATOM 213 OG1 THR A 14 1.401 9.172 -4.892 1.00 1.13 O ATOM 214 CG2 THR A 14 0.929 10.863 -3.358 1.00 1.20 C ATOM 0 H THR A 14 3.286 11.122 -5.543 1.00 0.83 H new ATOM 0 HA THR A 14 3.680 10.232 -2.728 1.00 0.68 H new ATOM 0 HB THR A 14 1.636 8.886 -2.805 1.00 0.74 H new ATOM 0 HG1 THR A 14 0.458 8.906 -4.885 1.00 1.13 H new ATOM 0 HG21 THR A 14 -0.121 10.580 -3.285 1.00 1.20 H new ATOM 0 HG22 THR A 14 1.242 11.341 -2.430 1.00 1.20 H new ATOM 0 HG23 THR A 14 1.060 11.559 -4.186 1.00 1.20 H new ATOM 222 N LYS A 15 4.196 7.869 -3.411 1.00 0.28 N ATOM 223 CA LYS A 15 4.940 6.645 -3.788 1.00 0.34 C ATOM 224 C LYS A 15 4.233 5.418 -3.226 1.00 0.32 C ATOM 225 O LYS A 15 3.922 5.368 -2.052 1.00 0.52 O ATOM 226 CB LYS A 15 6.346 6.723 -3.162 1.00 0.59 C ATOM 227 CG LYS A 15 7.413 6.674 -4.260 1.00 0.89 C ATOM 228 CD LYS A 15 7.504 5.241 -4.808 1.00 2.59 C ATOM 229 CE LYS A 15 8.695 4.510 -4.175 1.00 1.93 C ATOM 230 NZ LYS A 15 8.446 4.266 -2.727 1.00 3.13 N ATOM 0 H LYS A 15 3.840 7.877 -2.455 1.00 0.28 H new ATOM 0 HA LYS A 15 4.997 6.569 -4.874 1.00 0.34 H new ATOM 0 HB2 LYS A 15 6.446 7.644 -2.587 1.00 0.59 H new ATOM 0 HB3 LYS A 15 6.490 5.896 -2.467 1.00 0.59 H new ATOM 0 HG2 LYS A 15 7.160 7.368 -5.062 1.00 0.89 H new ATOM 0 HG3 LYS A 15 8.378 6.986 -3.861 1.00 0.89 H new ATOM 0 HD2 LYS A 15 6.581 4.702 -4.594 1.00 2.59 H new ATOM 0 HD3 LYS A 15 7.616 5.264 -5.892 1.00 2.59 H new ATOM 0 HE2 LYS A 15 8.861 3.562 -4.686 1.00 1.93 H new ATOM 0 HE3 LYS A 15 9.601 5.103 -4.300 1.00 1.93 H new ATOM 0 HZ1 LYS A 15 8.978 3.427 -2.420 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 8.756 5.093 -2.177 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 7.430 4.108 -2.571 1.00 3.13 H new ATOM 244 N THR A 16 3.995 4.453 -4.065 1.00 0.27 N ATOM 245 CA THR A 16 3.310 3.225 -3.584 1.00 0.45 C ATOM 246 C THR A 16 4.267 2.375 -2.764 1.00 0.74 C ATOM 247 O THR A 16 4.110 1.177 -2.649 1.00 2.36 O ATOM 248 CB THR A 16 2.859 2.427 -4.794 1.00 0.36 C ATOM 249 OG1 THR A 16 2.084 1.357 -4.282 1.00 1.27 O ATOM 250 CG2 THR A 16 4.067 1.767 -5.442 1.00 1.39 C ATOM 0 H THR A 16 4.242 4.460 -5.055 1.00 0.27 H new ATOM 0 HA THR A 16 2.460 3.502 -2.961 1.00 0.45 H new ATOM 0 HB THR A 16 2.333 3.068 -5.502 1.00 0.36 H new ATOM 0 HG1 THR A 16 2.584 0.901 -3.573 1.00 1.27 H new ATOM 0 HG21 THR A 16 3.746 1.193 -6.311 1.00 1.39 H new ATOM 0 HG22 THR A 16 4.776 2.533 -5.755 1.00 1.39 H new ATOM 0 HG23 THR A 16 4.546 1.101 -4.725 1.00 1.39 H new ATOM 258 N CYS A 17 5.222 3.044 -2.197 1.00 0.92 N ATOM 259 CA CYS A 17 6.250 2.364 -1.358 1.00 0.74 C ATOM 260 C CYS A 17 6.932 1.226 -2.121 1.00 0.75 C ATOM 261 O CYS A 17 6.299 0.472 -2.831 1.00 0.95 O ATOM 262 CB CYS A 17 5.579 1.809 -0.094 1.00 0.76 C ATOM 263 SG CYS A 17 5.372 2.953 1.297 1.00 0.79 S ATOM 0 H CYS A 17 5.340 4.054 -2.278 1.00 0.92 H new ATOM 0 HA CYS A 17 7.015 3.093 -1.091 1.00 0.74 H new ATOM 0 HB2 CYS A 17 4.595 1.431 -0.371 1.00 0.76 H new ATOM 0 HB3 CYS A 17 6.162 0.956 0.253 1.00 0.76 H new ATOM 268 N SER A 18 8.222 1.125 -1.956 1.00 0.63 N ATOM 269 CA SER A 18 8.966 0.048 -2.660 1.00 0.71 C ATOM 270 C SER A 18 8.557 -1.334 -2.135 1.00 0.47 C ATOM 271 O SER A 18 7.912 -1.439 -1.112 1.00 0.65 O ATOM 272 CB SER A 18 10.461 0.260 -2.389 1.00 0.92 C ATOM 273 OG SER A 18 10.501 1.378 -1.513 1.00 0.99 O ATOM 0 H SER A 18 8.788 1.737 -1.368 1.00 0.63 H new ATOM 0 HA SER A 18 8.743 0.089 -3.726 1.00 0.71 H new ATOM 0 HB2 SER A 18 10.912 -0.621 -1.932 1.00 0.92 H new ATOM 0 HB3 SER A 18 11.009 0.456 -3.311 1.00 0.92 H new ATOM 0 HG SER A 18 10.314 1.083 -0.597 1.00 0.99 H new ATOM 279 N PRO A 19 8.928 -2.375 -2.855 1.00 0.55 N ATOM 280 CA PRO A 19 8.592 -3.748 -2.444 1.00 0.70 C ATOM 281 C PRO A 19 9.214 -4.077 -1.086 1.00 0.68 C ATOM 282 O PRO A 19 10.260 -3.564 -0.741 1.00 0.53 O ATOM 283 CB PRO A 19 9.211 -4.647 -3.528 1.00 0.74 C ATOM 284 CG PRO A 19 9.937 -3.730 -4.545 1.00 0.78 C ATOM 285 CD PRO A 19 9.691 -2.278 -4.120 1.00 0.89 C ATOM 0 HA PRO A 19 7.515 -3.886 -2.344 1.00 0.70 H new ATOM 0 HB2 PRO A 19 9.911 -5.355 -3.084 1.00 0.74 H new ATOM 0 HB3 PRO A 19 8.438 -5.233 -4.026 1.00 0.74 H new ATOM 0 HG2 PRO A 19 11.005 -3.948 -4.562 1.00 0.78 H new ATOM 0 HG3 PRO A 19 9.560 -3.903 -5.553 1.00 0.78 H new ATOM 0 HD2 PRO A 19 10.630 -1.744 -3.975 1.00 0.89 H new ATOM 0 HD3 PRO A 19 9.129 -1.734 -4.879 1.00 0.89 H new ATOM 293 N GLY A 20 8.562 -4.926 -0.340 1.00 1.13 N ATOM 294 CA GLY A 20 9.113 -5.293 0.997 1.00 1.41 C ATOM 295 C GLY A 20 8.644 -4.294 2.059 1.00 1.43 C ATOM 296 O GLY A 20 8.134 -4.678 3.093 1.00 1.85 O ATOM 0 H GLY A 20 7.683 -5.377 -0.593 1.00 1.13 H new ATOM 0 HA2 GLY A 20 8.791 -6.299 1.267 1.00 1.41 H new ATOM 0 HA3 GLY A 20 10.202 -5.307 0.957 1.00 1.41 H new ATOM 300 N GLU A 21 8.827 -3.032 1.784 1.00 1.02 N ATOM 301 CA GLU A 21 8.395 -2.002 2.767 1.00 1.11 C ATOM 302 C GLU A 21 7.001 -2.320 3.303 1.00 1.22 C ATOM 303 O GLU A 21 6.180 -2.885 2.608 1.00 1.80 O ATOM 304 CB GLU A 21 8.351 -0.643 2.055 1.00 1.30 C ATOM 305 CG GLU A 21 9.328 0.319 2.736 1.00 1.10 C ATOM 306 CD GLU A 21 10.751 -0.230 2.608 1.00 1.23 C ATOM 307 OE1 GLU A 21 11.283 -0.100 1.519 1.00 2.07 O ATOM 308 OE2 GLU A 21 11.224 -0.749 3.606 1.00 2.87 O ATOM 0 H GLU A 21 9.253 -2.673 0.930 1.00 1.02 H new ATOM 0 HA GLU A 21 9.097 -1.986 3.601 1.00 1.11 H new ATOM 0 HB2 GLU A 21 8.614 -0.762 1.004 1.00 1.30 H new ATOM 0 HB3 GLU A 21 7.340 -0.236 2.087 1.00 1.30 H new ATOM 0 HG2 GLU A 21 9.264 1.306 2.277 1.00 1.10 H new ATOM 0 HG3 GLU A 21 9.065 0.439 3.787 1.00 1.10 H new ATOM 315 N SER A 22 6.761 -1.953 4.533 1.00 0.88 N ATOM 316 CA SER A 22 5.427 -2.224 5.135 1.00 0.94 C ATOM 317 C SER A 22 5.002 -1.078 6.048 1.00 0.89 C ATOM 318 O SER A 22 4.137 -1.238 6.887 1.00 0.88 O ATOM 319 CB SER A 22 5.522 -3.507 5.969 1.00 0.90 C ATOM 320 OG SER A 22 5.673 -3.043 7.303 1.00 2.79 O ATOM 0 H SER A 22 7.428 -1.480 5.143 1.00 0.88 H new ATOM 0 HA SER A 22 4.692 -2.328 4.337 1.00 0.94 H new ATOM 0 HB2 SER A 22 4.628 -4.121 5.859 1.00 0.90 H new ATOM 0 HB3 SER A 22 6.369 -4.120 5.662 1.00 0.90 H new ATOM 0 HG SER A 22 4.817 -2.693 7.627 1.00 2.79 H new ATOM 326 N SER A 23 5.617 0.058 5.870 1.00 0.89 N ATOM 327 CA SER A 23 5.255 1.219 6.723 1.00 0.87 C ATOM 328 C SER A 23 5.548 2.534 6.022 1.00 0.91 C ATOM 329 O SER A 23 5.706 2.594 4.820 1.00 1.61 O ATOM 330 CB SER A 23 6.106 1.180 7.998 1.00 0.85 C ATOM 331 OG SER A 23 5.386 1.988 8.918 1.00 2.10 O ATOM 0 H SER A 23 6.346 0.230 5.178 1.00 0.89 H new ATOM 0 HA SER A 23 4.189 1.156 6.943 1.00 0.87 H new ATOM 0 HB2 SER A 23 6.223 0.162 8.368 1.00 0.85 H new ATOM 0 HB3 SER A 23 7.108 1.572 7.821 1.00 0.85 H new ATOM 0 HG SER A 23 4.470 2.117 8.593 1.00 2.10 H new ATOM 337 N CYS A 24 5.605 3.563 6.811 1.00 0.36 N ATOM 338 CA CYS A 24 5.889 4.913 6.264 1.00 0.29 C ATOM 339 C CYS A 24 6.686 5.698 7.298 1.00 0.27 C ATOM 340 O CYS A 24 6.559 5.435 8.474 1.00 0.41 O ATOM 341 CB CYS A 24 4.554 5.619 5.995 1.00 0.25 C ATOM 342 SG CYS A 24 4.039 5.802 4.269 1.00 0.32 S ATOM 0 H CYS A 24 5.466 3.527 7.821 1.00 0.36 H new ATOM 0 HA CYS A 24 6.461 4.843 5.338 1.00 0.29 H new ATOM 0 HB2 CYS A 24 3.772 5.073 6.523 1.00 0.25 H new ATOM 0 HB3 CYS A 24 4.604 6.613 6.439 1.00 0.25 H new ATOM 347 N TYR A 25 7.495 6.634 6.858 1.00 0.25 N ATOM 348 CA TYR A 25 8.292 7.418 7.848 1.00 0.20 C ATOM 349 C TYR A 25 8.238 8.918 7.614 1.00 0.19 C ATOM 350 O TYR A 25 8.356 9.400 6.498 1.00 0.19 O ATOM 351 CB TYR A 25 9.764 6.988 7.769 1.00 0.20 C ATOM 352 CG TYR A 25 10.472 7.740 6.630 1.00 0.20 C ATOM 353 CD1 TYR A 25 10.999 9.006 6.832 1.00 2.34 C ATOM 354 CD2 TYR A 25 10.596 7.161 5.384 1.00 2.43 C ATOM 355 CE1 TYR A 25 11.638 9.676 5.801 1.00 2.32 C ATOM 356 CE2 TYR A 25 11.233 7.828 4.358 1.00 2.45 C ATOM 357 CZ TYR A 25 11.758 9.089 4.557 1.00 0.20 C ATOM 358 OH TYR A 25 12.382 9.758 3.524 1.00 0.22 O ATOM 0 H TYR A 25 7.635 6.883 5.879 1.00 0.25 H new ATOM 0 HA TYR A 25 7.854 7.213 8.825 1.00 0.20 H new ATOM 0 HB2 TYR A 25 10.263 7.193 8.716 1.00 0.20 H new ATOM 0 HB3 TYR A 25 9.829 5.913 7.601 1.00 0.20 H new ATOM 0 HD1 TYR A 25 10.911 9.474 7.801 1.00 2.34 H new ATOM 0 HD2 TYR A 25 10.190 6.175 5.210 1.00 2.43 H new ATOM 0 HE1 TYR A 25 12.044 10.662 5.971 1.00 2.32 H new ATOM 0 HE2 TYR A 25 11.322 7.359 3.389 1.00 2.45 H new ATOM 0 HH TYR A 25 11.707 10.100 2.901 1.00 0.22 H new ATOM 368 N HIS A 26 8.054 9.616 8.703 1.00 0.24 N ATOM 369 CA HIS A 26 7.986 11.092 8.654 1.00 0.25 C ATOM 370 C HIS A 26 9.198 11.643 9.391 1.00 0.24 C ATOM 371 O HIS A 26 9.458 11.265 10.515 1.00 0.42 O ATOM 372 CB HIS A 26 6.723 11.563 9.389 1.00 0.22 C ATOM 373 CG HIS A 26 6.706 13.093 9.421 1.00 0.19 C ATOM 374 ND1 HIS A 26 6.150 13.807 10.311 1.00 0.16 N ATOM 375 CD2 HIS A 26 7.258 13.996 8.536 1.00 0.22 C ATOM 376 CE1 HIS A 26 6.309 15.053 10.049 1.00 0.16 C ATOM 377 NE2 HIS A 26 7.001 15.248 8.941 1.00 0.19 N ATOM 0 H HIS A 26 7.947 9.213 9.634 1.00 0.24 H new ATOM 0 HA HIS A 26 7.965 11.434 7.619 1.00 0.25 H new ATOM 0 HB2 HIS A 26 5.832 11.187 8.886 1.00 0.22 H new ATOM 0 HB3 HIS A 26 6.707 11.165 10.404 1.00 0.22 H new ATOM 0 HD1 HIS A 26 5.648 13.442 11.120 1.00 0.16 H new ATOM 0 HD2 HIS A 26 7.815 13.733 7.649 1.00 0.22 H new ATOM 0 HE1 HIS A 26 5.921 15.851 10.664 1.00 0.16 H new ATOM 385 N LYS A 27 9.915 12.513 8.748 1.00 0.32 N ATOM 386 CA LYS A 27 11.120 13.102 9.391 1.00 0.29 C ATOM 387 C LYS A 27 10.969 14.613 9.497 1.00 0.29 C ATOM 388 O LYS A 27 11.001 15.300 8.503 1.00 0.42 O ATOM 389 CB LYS A 27 12.301 12.750 8.480 1.00 0.33 C ATOM 390 CG LYS A 27 13.605 12.684 9.289 1.00 0.30 C ATOM 391 CD LYS A 27 14.727 12.091 8.409 1.00 0.48 C ATOM 392 CE LYS A 27 15.735 13.176 8.008 1.00 1.35 C ATOM 393 NZ LYS A 27 16.246 13.922 9.198 1.00 2.02 N ATOM 0 H LYS A 27 9.721 12.844 7.803 1.00 0.32 H new ATOM 0 HA LYS A 27 11.266 12.715 10.400 1.00 0.29 H new ATOM 0 HB2 LYS A 27 12.119 11.792 7.994 1.00 0.33 H new ATOM 0 HB3 LYS A 27 12.394 13.496 7.690 1.00 0.33 H new ATOM 0 HG2 LYS A 27 13.884 13.681 9.631 1.00 0.30 H new ATOM 0 HG3 LYS A 27 13.463 12.070 10.179 1.00 0.30 H new ATOM 0 HD2 LYS A 27 15.238 11.295 8.951 1.00 0.48 H new ATOM 0 HD3 LYS A 27 14.295 11.641 7.515 1.00 0.48 H new ATOM 0 HE2 LYS A 27 16.571 12.719 7.479 1.00 1.35 H new ATOM 0 HE3 LYS A 27 15.263 13.874 7.316 1.00 1.35 H new ATOM 0 HZ1 LYS A 27 17.174 14.336 8.976 1.00 2.02 H new ATOM 0 HZ2 LYS A 27 15.578 14.680 9.445 1.00 2.02 H new ATOM 0 HZ3 LYS A 27 16.342 13.269 10.002 1.00 2.02 H new ATOM 407 N GLN A 28 10.807 15.093 10.708 1.00 0.15 N ATOM 408 CA GLN A 28 10.647 16.556 10.910 1.00 0.14 C ATOM 409 C GLN A 28 11.684 17.094 11.888 1.00 0.15 C ATOM 410 O GLN A 28 11.958 16.486 12.905 1.00 0.17 O ATOM 411 CB GLN A 28 9.250 16.799 11.488 1.00 0.15 C ATOM 412 CG GLN A 28 9.075 18.294 11.757 1.00 0.21 C ATOM 413 CD GLN A 28 7.585 18.646 11.740 1.00 0.24 C ATOM 414 OE1 GLN A 28 6.853 18.251 10.853 1.00 0.76 O ATOM 415 NE2 GLN A 28 7.095 19.382 12.702 1.00 1.04 N ATOM 0 H GLN A 28 10.780 14.531 11.559 1.00 0.15 H new ATOM 0 HA GLN A 28 10.781 17.067 9.956 1.00 0.14 H new ATOM 0 HB2 GLN A 28 8.488 16.450 10.791 1.00 0.15 H new ATOM 0 HB3 GLN A 28 9.121 16.233 12.410 1.00 0.15 H new ATOM 0 HG2 GLN A 28 9.510 18.554 12.722 1.00 0.21 H new ATOM 0 HG3 GLN A 28 9.605 18.875 11.002 1.00 0.21 H new ATOM 0 HE21 GLN A 28 7.704 19.716 13.449 1.00 1.04 H new ATOM 0 HE22 GLN A 28 6.104 19.622 12.706 1.00 1.04 H new ATOM 424 N TRP A 29 12.243 18.229 11.559 1.00 0.16 N ATOM 425 CA TRP A 29 13.265 18.821 12.455 1.00 0.22 C ATOM 426 C TRP A 29 13.639 20.237 12.029 1.00 0.31 C ATOM 427 O TRP A 29 13.663 20.554 10.856 1.00 0.42 O ATOM 428 CB TRP A 29 14.511 17.938 12.393 1.00 0.17 C ATOM 429 CG TRP A 29 15.301 18.220 11.112 1.00 0.21 C ATOM 430 CD1 TRP A 29 16.296 19.099 11.027 1.00 0.20 C ATOM 431 CD2 TRP A 29 15.185 17.561 9.964 1.00 0.32 C ATOM 432 NE1 TRP A 29 16.778 18.927 9.802 1.00 0.26 N ATOM 433 CE2 TRP A 29 16.146 17.991 9.071 1.00 0.36 C ATOM 434 CE3 TRP A 29 14.278 16.609 9.579 1.00 0.46 C ATOM 435 CZ2 TRP A 29 16.201 17.465 7.806 1.00 0.52 C ATOM 436 CZ3 TRP A 29 14.328 16.089 8.318 1.00 0.64 C ATOM 437 CH2 TRP A 29 15.291 16.515 7.423 1.00 0.67 C ATOM 0 H TRP A 29 12.035 18.763 10.715 1.00 0.16 H new ATOM 0 HA TRP A 29 12.859 18.874 13.465 1.00 0.22 H new ATOM 0 HB2 TRP A 29 15.140 18.123 13.264 1.00 0.17 H new ATOM 0 HB3 TRP A 29 14.222 16.887 12.426 1.00 0.17 H new ATOM 0 HD1 TRP A 29 16.634 19.794 11.782 1.00 0.20 H new ATOM 0 HE1 TRP A 29 17.567 19.464 9.442 1.00 0.26 H new ATOM 0 HE3 TRP A 29 13.523 16.270 10.273 1.00 0.46 H new ATOM 0 HZ2 TRP A 29 16.960 17.799 7.113 1.00 0.52 H new ATOM 0 HZ3 TRP A 29 13.610 15.340 8.018 1.00 0.64 H new ATOM 0 HH2 TRP A 29 15.326 16.101 6.426 1.00 0.67 H new ATOM 448 N SER A 30 13.927 21.060 13.000 1.00 0.47 N ATOM 449 CA SER A 30 14.303 22.461 12.687 1.00 0.58 C ATOM 450 C SER A 30 15.794 22.564 12.383 1.00 0.51 C ATOM 451 O SER A 30 16.613 22.036 13.110 1.00 0.53 O ATOM 452 CB SER A 30 13.988 23.328 13.912 1.00 0.79 C ATOM 453 OG SER A 30 13.806 24.629 13.375 1.00 0.70 O ATOM 0 H SER A 30 13.917 20.821 13.992 1.00 0.47 H new ATOM 0 HA SER A 30 13.744 22.796 11.814 1.00 0.58 H new ATOM 0 HB2 SER A 30 13.093 22.980 14.427 1.00 0.79 H new ATOM 0 HB3 SER A 30 14.802 23.306 14.637 1.00 0.79 H new ATOM 0 HG SER A 30 13.596 25.255 14.099 1.00 0.70 H new ATOM 459 N ASP A 31 16.112 23.246 11.311 1.00 0.49 N ATOM 460 CA ASP A 31 17.543 23.405 10.928 1.00 0.48 C ATOM 461 C ASP A 31 17.926 24.877 10.815 1.00 0.57 C ATOM 462 O ASP A 31 17.507 25.696 11.611 1.00 0.68 O ATOM 463 CB ASP A 31 17.748 22.738 9.563 1.00 0.29 C ATOM 464 CG ASP A 31 19.224 22.373 9.396 1.00 0.50 C ATOM 465 OD1 ASP A 31 20.006 22.925 10.150 1.00 1.70 O ATOM 466 OD2 ASP A 31 19.486 21.563 8.521 1.00 2.67 O ATOM 0 H ASP A 31 15.442 23.697 10.688 1.00 0.49 H new ATOM 0 HA ASP A 31 18.167 22.946 11.695 1.00 0.48 H new ATOM 0 HB2 ASP A 31 17.129 21.844 9.486 1.00 0.29 H new ATOM 0 HB3 ASP A 31 17.436 23.412 8.765 1.00 0.29 H new ATOM 471 N PHE A 32 18.717 25.184 9.826 1.00 0.56 N ATOM 472 CA PHE A 32 19.141 26.594 9.638 1.00 0.69 C ATOM 473 C PHE A 32 18.202 27.327 8.684 1.00 0.68 C ATOM 474 O PHE A 32 18.384 28.498 8.414 1.00 0.79 O ATOM 475 CB PHE A 32 20.546 26.591 9.029 1.00 0.70 C ATOM 476 CG PHE A 32 20.430 26.690 7.507 1.00 0.67 C ATOM 477 CD1 PHE A 32 19.870 25.656 6.779 1.00 0.59 C ATOM 478 CD2 PHE A 32 20.869 27.819 6.841 1.00 0.91 C ATOM 479 CE1 PHE A 32 19.751 25.749 5.407 1.00 0.60 C ATOM 480 CE2 PHE A 32 20.750 27.913 5.469 1.00 0.85 C ATOM 481 CZ PHE A 32 20.190 26.879 4.753 1.00 0.60 C ATOM 0 H PHE A 32 19.086 24.521 9.144 1.00 0.56 H new ATOM 0 HA PHE A 32 19.123 27.102 10.602 1.00 0.69 H new ATOM 0 HB2 PHE A 32 21.126 27.428 9.417 1.00 0.70 H new ATOM 0 HB3 PHE A 32 21.075 25.680 9.308 1.00 0.70 H new ATOM 0 HD1 PHE A 32 19.523 24.769 7.288 1.00 0.59 H new ATOM 0 HD2 PHE A 32 21.308 28.633 7.398 1.00 0.91 H new ATOM 0 HE1 PHE A 32 19.314 24.936 4.846 1.00 0.60 H new ATOM 0 HE2 PHE A 32 21.096 28.798 4.957 1.00 0.85 H new ATOM 0 HZ PHE A 32 20.095 26.954 3.680 1.00 0.60 H new ATOM 491 N ARG A 33 17.219 26.616 8.193 1.00 0.61 N ATOM 492 CA ARG A 33 16.246 27.236 7.250 1.00 0.67 C ATOM 493 C ARG A 33 14.854 27.305 7.880 1.00 0.62 C ATOM 494 O ARG A 33 14.015 28.069 7.445 1.00 0.65 O ATOM 495 CB ARG A 33 16.224 26.369 5.967 1.00 0.64 C ATOM 496 CG ARG A 33 14.799 25.913 5.610 1.00 2.22 C ATOM 497 CD ARG A 33 14.854 25.123 4.299 1.00 1.82 C ATOM 498 NE ARG A 33 15.329 26.022 3.209 1.00 0.85 N ATOM 499 CZ ARG A 33 16.077 25.536 2.254 1.00 1.73 C ATOM 500 NH1 ARG A 33 17.374 25.523 2.411 1.00 4.11 N ATOM 501 NH2 ARG A 33 15.504 25.071 1.177 1.00 0.71 N ATOM 0 H ARG A 33 17.050 25.633 8.406 1.00 0.61 H new ATOM 0 HA ARG A 33 16.544 28.257 7.013 1.00 0.67 H new ATOM 0 HB2 ARG A 33 16.642 26.938 5.137 1.00 0.64 H new ATOM 0 HB3 ARG A 33 16.861 25.495 6.108 1.00 0.64 H new ATOM 0 HG2 ARG A 33 14.389 25.294 6.408 1.00 2.22 H new ATOM 0 HG3 ARG A 33 14.141 26.775 5.505 1.00 2.22 H new ATOM 0 HD2 ARG A 33 15.524 24.270 4.402 1.00 1.82 H new ATOM 0 HD3 ARG A 33 13.868 24.727 4.057 1.00 1.82 H new ATOM 0 HE ARG A 33 15.072 27.009 3.209 1.00 0.85 H new ATOM 0 HH11 ARG A 33 17.788 25.888 3.269 1.00 4.11 H new ATOM 0 HH12 ARG A 33 17.973 25.147 1.676 1.00 4.11 H new ATOM 0 HH21 ARG A 33 14.488 25.091 1.091 1.00 0.71 H new ATOM 0 HH22 ARG A 33 16.073 24.688 0.422 1.00 0.71 H new ATOM 515 N GLY A 34 14.644 26.508 8.894 1.00 0.58 N ATOM 516 CA GLY A 34 13.314 26.505 9.574 1.00 0.63 C ATOM 517 C GLY A 34 12.805 25.073 9.738 1.00 0.56 C ATOM 518 O GLY A 34 13.567 24.129 9.668 1.00 1.42 O ATOM 0 H GLY A 34 15.332 25.861 9.280 1.00 0.58 H new ATOM 0 HA2 GLY A 34 13.396 26.983 10.550 1.00 0.63 H new ATOM 0 HA3 GLY A 34 12.599 27.088 8.993 1.00 0.63 H new ATOM 522 N THR A 35 11.524 24.940 9.948 1.00 1.08 N ATOM 523 CA THR A 35 10.953 23.577 10.119 1.00 0.90 C ATOM 524 C THR A 35 11.050 22.767 8.826 1.00 0.76 C ATOM 525 O THR A 35 10.314 22.988 7.885 1.00 0.89 O ATOM 526 CB THR A 35 9.483 23.723 10.518 1.00 1.08 C ATOM 527 OG1 THR A 35 9.509 24.310 11.808 1.00 1.59 O ATOM 528 CG2 THR A 35 8.832 22.352 10.736 1.00 0.67 C ATOM 0 H THR A 35 10.855 25.708 10.008 1.00 1.08 H new ATOM 0 HA THR A 35 11.517 23.048 10.887 1.00 0.90 H new ATOM 0 HB THR A 35 8.946 24.281 9.751 1.00 1.08 H new ATOM 0 HG1 THR A 35 8.592 24.436 12.129 1.00 1.59 H new ATOM 0 HG21 THR A 35 7.788 22.486 11.019 1.00 0.67 H new ATOM 0 HG22 THR A 35 8.887 21.772 9.815 1.00 0.67 H new ATOM 0 HG23 THR A 35 9.358 21.822 11.530 1.00 0.67 H new ATOM 536 N ILE A 36 11.969 21.843 8.817 1.00 0.57 N ATOM 537 CA ILE A 36 12.165 20.985 7.618 1.00 0.54 C ATOM 538 C ILE A 36 11.403 19.668 7.783 1.00 0.44 C ATOM 539 O ILE A 36 11.296 19.160 8.881 1.00 0.62 O ATOM 540 CB ILE A 36 13.666 20.714 7.512 1.00 0.47 C ATOM 541 CG1 ILE A 36 14.288 21.715 6.542 1.00 0.58 C ATOM 542 CG2 ILE A 36 13.917 19.292 6.982 1.00 0.48 C ATOM 543 CD1 ILE A 36 15.814 21.605 6.599 1.00 0.52 C ATOM 0 H ILE A 36 12.597 21.645 9.596 1.00 0.57 H new ATOM 0 HA ILE A 36 11.790 21.475 6.719 1.00 0.54 H new ATOM 0 HB ILE A 36 14.113 20.813 8.501 1.00 0.47 H new ATOM 0 HG12 ILE A 36 13.937 21.521 5.529 1.00 0.58 H new ATOM 0 HG13 ILE A 36 13.976 22.727 6.799 1.00 0.58 H new ATOM 0 HG21 ILE A 36 14.990 19.114 6.912 1.00 0.48 H new ATOM 0 HG22 ILE A 36 13.472 18.566 7.663 1.00 0.48 H new ATOM 0 HG23 ILE A 36 13.467 19.187 5.995 1.00 0.48 H new ATOM 0 HD11 ILE A 36 16.257 22.320 5.906 1.00 0.52 H new ATOM 0 HD12 ILE A 36 16.157 21.821 7.611 1.00 0.52 H new ATOM 0 HD13 ILE A 36 16.117 20.595 6.321 1.00 0.52 H new ATOM 555 N ILE A 37 10.886 19.137 6.693 1.00 0.16 N ATOM 556 CA ILE A 37 10.132 17.853 6.804 1.00 0.08 C ATOM 557 C ILE A 37 10.408 16.881 5.658 1.00 0.05 C ATOM 558 O ILE A 37 9.950 17.077 4.551 1.00 0.14 O ATOM 559 CB ILE A 37 8.622 18.133 6.800 1.00 0.12 C ATOM 560 CG1 ILE A 37 8.180 18.659 8.169 1.00 0.18 C ATOM 561 CG2 ILE A 37 7.886 16.798 6.545 1.00 0.13 C ATOM 562 CD1 ILE A 37 6.916 19.514 8.014 1.00 0.37 C ATOM 0 H ILE A 37 10.954 19.531 5.755 1.00 0.16 H new ATOM 0 HA ILE A 37 10.467 17.396 7.735 1.00 0.08 H new ATOM 0 HB ILE A 37 8.392 18.871 6.032 1.00 0.12 H new ATOM 0 HG12 ILE A 37 7.986 17.825 8.844 1.00 0.18 H new ATOM 0 HG13 ILE A 37 8.978 19.251 8.616 1.00 0.18 H new ATOM 0 HG21 ILE A 37 6.810 16.971 6.538 1.00 0.13 H new ATOM 0 HG22 ILE A 37 8.194 16.391 5.582 1.00 0.13 H new ATOM 0 HG23 ILE A 37 8.134 16.089 7.335 1.00 0.13 H new ATOM 0 HD11 ILE A 37 6.606 19.886 8.991 1.00 0.37 H new ATOM 0 HD12 ILE A 37 7.125 20.357 7.355 1.00 0.37 H new ATOM 0 HD13 ILE A 37 6.117 18.908 7.586 1.00 0.37 H new ATOM 574 N GLU A 38 11.157 15.853 5.951 1.00 0.13 N ATOM 575 CA GLU A 38 11.467 14.853 4.901 1.00 0.11 C ATOM 576 C GLU A 38 10.421 13.750 5.043 1.00 0.09 C ATOM 577 O GLU A 38 9.826 13.613 6.093 1.00 0.09 O ATOM 578 CB GLU A 38 12.866 14.269 5.147 1.00 0.10 C ATOM 579 CG GLU A 38 13.766 14.536 3.941 1.00 0.11 C ATOM 580 CD GLU A 38 13.251 13.764 2.723 1.00 0.14 C ATOM 581 OE1 GLU A 38 12.366 12.955 2.931 1.00 1.81 O ATOM 582 OE2 GLU A 38 13.783 14.020 1.654 1.00 2.14 O ATOM 0 H GLU A 38 11.564 15.666 6.868 1.00 0.13 H new ATOM 0 HA GLU A 38 11.450 15.297 3.905 1.00 0.11 H new ATOM 0 HB2 GLU A 38 13.302 14.714 6.042 1.00 0.10 H new ATOM 0 HB3 GLU A 38 12.794 13.196 5.327 1.00 0.10 H new ATOM 0 HG2 GLU A 38 13.788 15.604 3.723 1.00 0.11 H new ATOM 0 HG3 GLU A 38 14.789 14.235 4.167 1.00 0.11 H new ATOM 589 N ARG A 39 10.194 12.988 4.020 1.00 0.11 N ATOM 590 CA ARG A 39 9.172 11.920 4.158 1.00 0.09 C ATOM 591 C ARG A 39 9.413 10.778 3.170 1.00 0.11 C ATOM 592 O ARG A 39 10.217 10.898 2.267 1.00 0.13 O ATOM 593 CB ARG A 39 7.826 12.564 3.825 1.00 0.17 C ATOM 594 CG ARG A 39 8.039 13.643 2.753 1.00 0.27 C ATOM 595 CD ARG A 39 6.679 14.092 2.227 1.00 0.42 C ATOM 596 NE ARG A 39 6.008 14.902 3.276 1.00 0.56 N ATOM 597 CZ ARG A 39 5.724 16.152 3.036 1.00 0.38 C ATOM 598 NH1 ARG A 39 6.658 17.048 3.182 1.00 2.21 N ATOM 599 NH2 ARG A 39 4.513 16.463 2.662 1.00 2.32 N ATOM 0 H ARG A 39 10.657 13.052 3.114 1.00 0.11 H new ATOM 0 HA ARG A 39 9.208 11.505 5.165 1.00 0.09 H new ATOM 0 HB2 ARG A 39 7.126 11.809 3.466 1.00 0.17 H new ATOM 0 HB3 ARG A 39 7.388 13.004 4.721 1.00 0.17 H new ATOM 0 HG2 ARG A 39 8.579 14.491 3.174 1.00 0.27 H new ATOM 0 HG3 ARG A 39 8.647 13.250 1.938 1.00 0.27 H new ATOM 0 HD2 ARG A 39 6.801 14.679 1.316 1.00 0.42 H new ATOM 0 HD3 ARG A 39 6.069 13.226 1.969 1.00 0.42 H new ATOM 0 HE ARG A 39 5.772 14.484 4.176 1.00 0.56 H new ATOM 0 HH11 ARG A 39 7.592 16.767 3.479 1.00 2.21 H new ATOM 0 HH12 ARG A 39 6.455 18.031 2.999 1.00 2.21 H new ATOM 0 HH21 ARG A 39 3.807 15.734 2.562 1.00 2.32 H new ATOM 0 HH22 ARG A 39 4.272 17.435 2.470 1.00 2.32 H new ATOM 613 N GLY A 40 8.713 9.687 3.360 1.00 0.13 N ATOM 614 CA GLY A 40 8.900 8.534 2.422 1.00 0.20 C ATOM 615 C GLY A 40 8.696 7.184 3.124 1.00 0.19 C ATOM 616 O GLY A 40 8.247 7.126 4.251 1.00 0.19 O ATOM 0 H GLY A 40 8.034 9.544 4.107 1.00 0.13 H new ATOM 0 HA2 GLY A 40 8.197 8.622 1.594 1.00 0.20 H new ATOM 0 HA3 GLY A 40 9.902 8.573 1.995 1.00 0.20 H new ATOM 620 N CYS A 41 9.017 6.126 2.415 1.00 0.23 N ATOM 621 CA CYS A 41 8.859 4.756 2.993 1.00 0.23 C ATOM 622 C CYS A 41 10.213 4.127 3.345 1.00 0.33 C ATOM 623 O CYS A 41 11.114 4.108 2.530 1.00 0.49 O ATOM 624 CB CYS A 41 8.194 3.874 1.923 1.00 0.14 C ATOM 625 SG CYS A 41 6.990 2.635 2.469 1.00 0.56 S ATOM 0 H CYS A 41 9.381 6.154 1.463 1.00 0.23 H new ATOM 0 HA CYS A 41 8.265 4.828 3.904 1.00 0.23 H new ATOM 0 HB2 CYS A 41 7.696 4.532 1.210 1.00 0.14 H new ATOM 0 HB3 CYS A 41 8.984 3.355 1.380 1.00 0.14 H new ATOM 630 N GLY A 42 10.328 3.625 4.556 1.00 0.40 N ATOM 631 CA GLY A 42 11.617 2.988 4.979 1.00 0.48 C ATOM 632 C GLY A 42 12.377 3.841 6.004 1.00 0.38 C ATOM 633 O GLY A 42 13.465 4.298 5.723 1.00 0.30 O ATOM 0 H GLY A 42 9.592 3.629 5.262 1.00 0.40 H new ATOM 0 HA2 GLY A 42 11.412 2.006 5.406 1.00 0.48 H new ATOM 0 HA3 GLY A 42 12.246 2.829 4.103 1.00 0.48 H new ATOM 637 N CYS A 43 11.787 4.009 7.167 1.00 0.44 N ATOM 638 CA CYS A 43 12.435 4.825 8.254 1.00 0.43 C ATOM 639 C CYS A 43 13.981 4.826 8.161 1.00 0.36 C ATOM 640 O CYS A 43 14.628 3.943 8.689 1.00 0.44 O ATOM 641 CB CYS A 43 12.038 4.178 9.591 1.00 0.58 C ATOM 642 SG CYS A 43 10.318 3.648 9.771 1.00 0.22 S ATOM 0 H CYS A 43 10.879 3.614 7.413 1.00 0.44 H new ATOM 0 HA CYS A 43 12.102 5.859 8.160 1.00 0.43 H new ATOM 0 HB2 CYS A 43 12.678 3.310 9.750 1.00 0.58 H new ATOM 0 HB3 CYS A 43 12.259 4.887 10.389 1.00 0.58 H new ATOM 647 N PRO A 44 14.552 5.817 7.490 1.00 0.23 N ATOM 648 CA PRO A 44 16.021 5.905 7.345 1.00 0.16 C ATOM 649 C PRO A 44 16.699 6.463 8.603 1.00 0.40 C ATOM 650 O PRO A 44 16.060 7.061 9.445 1.00 0.92 O ATOM 651 CB PRO A 44 16.230 6.908 6.197 1.00 0.16 C ATOM 652 CG PRO A 44 14.866 7.582 5.909 1.00 0.15 C ATOM 653 CD PRO A 44 13.813 6.896 6.793 1.00 0.14 C ATOM 0 HA PRO A 44 16.450 4.919 7.168 1.00 0.16 H new ATOM 0 HB2 PRO A 44 16.975 7.654 6.472 1.00 0.16 H new ATOM 0 HB3 PRO A 44 16.601 6.399 5.307 1.00 0.16 H new ATOM 0 HG2 PRO A 44 14.913 8.649 6.127 1.00 0.15 H new ATOM 0 HG3 PRO A 44 14.605 7.483 4.855 1.00 0.15 H new ATOM 0 HD2 PRO A 44 13.374 7.597 7.502 1.00 0.14 H new ATOM 0 HD3 PRO A 44 12.995 6.494 6.195 1.00 0.14 H new ATOM 661 N THR A 45 17.991 6.259 8.697 1.00 0.13 N ATOM 662 CA THR A 45 18.739 6.763 9.876 1.00 0.31 C ATOM 663 C THR A 45 18.744 8.289 9.896 1.00 0.38 C ATOM 664 O THR A 45 18.534 8.919 8.878 1.00 0.35 O ATOM 665 CB THR A 45 20.177 6.270 9.770 1.00 0.41 C ATOM 666 OG1 THR A 45 20.093 4.978 9.195 1.00 0.52 O ATOM 667 CG2 THR A 45 20.758 6.035 11.159 1.00 1.24 C ATOM 0 H THR A 45 18.554 5.765 8.005 1.00 0.13 H new ATOM 0 HA THR A 45 18.264 6.402 10.788 1.00 0.31 H new ATOM 0 HB THR A 45 20.779 6.989 9.213 1.00 0.41 H new ATOM 0 HG1 THR A 45 20.994 4.604 9.098 1.00 0.52 H new ATOM 0 HG21 THR A 45 21.786 5.683 11.069 1.00 1.24 H new ATOM 0 HG22 THR A 45 20.742 6.968 11.723 1.00 1.24 H new ATOM 0 HG23 THR A 45 20.162 5.286 11.681 1.00 1.24 H new ATOM 675 N VAL A 46 19.009 8.855 11.050 1.00 0.59 N ATOM 676 CA VAL A 46 19.030 10.343 11.152 1.00 0.70 C ATOM 677 C VAL A 46 20.145 10.845 12.076 1.00 0.97 C ATOM 678 O VAL A 46 20.956 10.076 12.552 1.00 1.14 O ATOM 679 CB VAL A 46 17.688 10.759 11.756 1.00 0.61 C ATOM 680 CG1 VAL A 46 16.555 10.098 10.974 1.00 0.33 C ATOM 681 CG2 VAL A 46 17.630 10.273 13.204 1.00 0.77 C ATOM 0 H VAL A 46 19.209 8.354 11.916 1.00 0.59 H new ATOM 0 HA VAL A 46 19.205 10.767 10.163 1.00 0.70 H new ATOM 0 HB VAL A 46 17.584 11.843 11.713 1.00 0.61 H new ATOM 0 HG11 VAL A 46 15.597 10.393 11.402 1.00 0.33 H new ATOM 0 HG12 VAL A 46 16.599 10.414 9.932 1.00 0.33 H new ATOM 0 HG13 VAL A 46 16.659 9.014 11.029 1.00 0.33 H new ATOM 0 HG21 VAL A 46 16.677 10.563 13.647 1.00 0.77 H new ATOM 0 HG22 VAL A 46 17.726 9.187 13.228 1.00 0.77 H new ATOM 0 HG23 VAL A 46 18.446 10.721 13.771 1.00 0.77 H new ATOM 691 N LYS A 47 20.154 12.139 12.308 1.00 1.03 N ATOM 692 CA LYS A 47 21.196 12.738 13.196 1.00 1.30 C ATOM 693 C LYS A 47 20.577 13.077 14.569 1.00 1.19 C ATOM 694 O LYS A 47 19.400 13.371 14.647 1.00 0.95 O ATOM 695 CB LYS A 47 21.690 14.039 12.536 1.00 1.43 C ATOM 696 CG LYS A 47 22.001 13.776 11.057 1.00 2.07 C ATOM 697 CD LYS A 47 22.589 15.044 10.428 1.00 2.17 C ATOM 698 CE LYS A 47 24.107 14.891 10.304 1.00 2.15 C ATOM 699 NZ LYS A 47 24.726 16.171 9.858 1.00 4.02 N ATOM 0 H LYS A 47 19.484 12.803 11.919 1.00 1.03 H new ATOM 0 HA LYS A 47 22.018 12.036 13.337 1.00 1.30 H new ATOM 0 HB2 LYS A 47 20.931 14.816 12.626 1.00 1.43 H new ATOM 0 HB3 LYS A 47 22.581 14.403 13.047 1.00 1.43 H new ATOM 0 HG2 LYS A 47 22.706 12.950 10.963 1.00 2.07 H new ATOM 0 HG3 LYS A 47 21.093 13.482 10.530 1.00 2.07 H new ATOM 0 HD2 LYS A 47 22.148 15.215 9.446 1.00 2.17 H new ATOM 0 HD3 LYS A 47 22.348 15.913 11.041 1.00 2.17 H new ATOM 0 HE2 LYS A 47 24.528 14.592 11.264 1.00 2.15 H new ATOM 0 HE3 LYS A 47 24.342 14.099 9.592 1.00 2.15 H new ATOM 0 HZ1 LYS A 47 25.756 16.050 9.779 1.00 4.02 H new ATOM 0 HZ2 LYS A 47 24.337 16.440 8.932 1.00 4.02 H new ATOM 0 HZ3 LYS A 47 24.518 16.918 10.551 1.00 4.02 H new ATOM 713 N PRO A 48 21.365 13.040 15.636 1.00 1.38 N ATOM 714 CA PRO A 48 20.841 13.352 16.981 1.00 1.33 C ATOM 715 C PRO A 48 20.125 14.703 17.029 1.00 1.11 C ATOM 716 O PRO A 48 20.706 15.728 16.736 1.00 1.19 O ATOM 717 CB PRO A 48 22.084 13.389 17.888 1.00 1.58 C ATOM 718 CG PRO A 48 23.303 12.956 17.036 1.00 1.77 C ATOM 719 CD PRO A 48 22.808 12.701 15.606 1.00 1.67 C ATOM 0 HA PRO A 48 20.103 12.612 17.290 1.00 1.33 H new ATOM 0 HB2 PRO A 48 22.235 14.391 18.289 1.00 1.58 H new ATOM 0 HB3 PRO A 48 21.956 12.721 18.739 1.00 1.58 H new ATOM 0 HG2 PRO A 48 24.069 13.732 17.043 1.00 1.77 H new ATOM 0 HG3 PRO A 48 23.758 12.056 17.449 1.00 1.77 H new ATOM 0 HD2 PRO A 48 23.344 13.319 14.886 1.00 1.67 H new ATOM 0 HD3 PRO A 48 22.964 11.663 15.313 1.00 1.67 H new ATOM 727 N GLY A 49 18.872 14.663 17.411 1.00 0.87 N ATOM 728 CA GLY A 49 18.072 15.923 17.496 1.00 0.63 C ATOM 729 C GLY A 49 16.836 15.812 16.606 1.00 0.39 C ATOM 730 O GLY A 49 15.745 16.177 16.996 1.00 0.15 O ATOM 0 H GLY A 49 18.370 13.813 17.667 1.00 0.87 H new ATOM 0 HA2 GLY A 49 17.773 16.106 18.528 1.00 0.63 H new ATOM 0 HA3 GLY A 49 18.680 16.772 17.185 1.00 0.63 H new ATOM 734 N ILE A 50 17.040 15.298 15.424 1.00 0.58 N ATOM 735 CA ILE A 50 15.909 15.141 14.476 1.00 0.38 C ATOM 736 C ILE A 50 14.884 14.147 15.019 1.00 0.35 C ATOM 737 O ILE A 50 15.240 13.181 15.664 1.00 0.46 O ATOM 738 CB ILE A 50 16.499 14.627 13.159 1.00 0.32 C ATOM 739 CG1 ILE A 50 17.547 15.625 12.667 1.00 0.60 C ATOM 740 CG2 ILE A 50 15.396 14.523 12.095 1.00 0.20 C ATOM 741 CD1 ILE A 50 18.128 15.161 11.324 1.00 0.56 C ATOM 0 H ILE A 50 17.945 14.980 15.076 1.00 0.58 H new ATOM 0 HA ILE A 50 15.395 16.091 14.331 1.00 0.38 H new ATOM 0 HB ILE A 50 16.944 13.646 13.324 1.00 0.32 H new ATOM 0 HG12 ILE A 50 17.097 16.612 12.556 1.00 0.60 H new ATOM 0 HG13 ILE A 50 18.345 15.720 13.404 1.00 0.60 H new ATOM 0 HG21 ILE A 50 15.824 14.157 11.162 1.00 0.20 H new ATOM 0 HG22 ILE A 50 14.625 13.832 12.436 1.00 0.20 H new ATOM 0 HG23 ILE A 50 14.955 15.506 11.931 1.00 0.20 H new ATOM 0 HD11 ILE A 50 18.874 15.879 10.983 1.00 0.56 H new ATOM 0 HD12 ILE A 50 18.595 14.184 11.448 1.00 0.56 H new ATOM 0 HD13 ILE A 50 17.328 15.090 10.587 1.00 0.56 H new ATOM 753 N LYS A 51 13.629 14.407 14.742 1.00 0.29 N ATOM 754 CA LYS A 51 12.560 13.498 15.229 1.00 0.42 C ATOM 755 C LYS A 51 11.941 12.710 14.079 1.00 0.45 C ATOM 756 O LYS A 51 11.506 13.280 13.098 1.00 0.77 O ATOM 757 CB LYS A 51 11.457 14.349 15.868 1.00 0.66 C ATOM 758 CG LYS A 51 10.680 13.492 16.872 1.00 1.29 C ATOM 759 CD LYS A 51 11.464 13.390 18.185 1.00 2.84 C ATOM 760 CE LYS A 51 10.791 14.272 19.238 1.00 1.89 C ATOM 761 NZ LYS A 51 11.538 14.202 20.525 1.00 2.57 N ATOM 0 H LYS A 51 13.305 15.209 14.201 1.00 0.29 H new ATOM 0 HA LYS A 51 12.996 12.799 15.943 1.00 0.42 H new ATOM 0 HB2 LYS A 51 11.892 15.214 16.369 1.00 0.66 H new ATOM 0 HB3 LYS A 51 10.784 14.731 15.100 1.00 0.66 H new ATOM 0 HG2 LYS A 51 9.700 13.931 17.057 1.00 1.29 H new ATOM 0 HG3 LYS A 51 10.511 12.497 16.460 1.00 1.29 H new ATOM 0 HD2 LYS A 51 11.495 12.355 18.525 1.00 2.84 H new ATOM 0 HD3 LYS A 51 12.496 13.707 18.033 1.00 2.84 H new ATOM 0 HE2 LYS A 51 10.753 15.303 18.888 1.00 1.89 H new ATOM 0 HE3 LYS A 51 9.761 13.948 19.389 1.00 1.89 H new ATOM 0 HZ1 LYS A 51 11.070 14.805 21.231 1.00 2.57 H new ATOM 0 HZ2 LYS A 51 11.553 13.219 20.865 1.00 2.57 H new ATOM 0 HZ3 LYS A 51 12.513 14.532 20.379 1.00 2.57 H new ATOM 775 N LEU A 52 11.916 11.412 14.231 1.00 0.42 N ATOM 776 CA LEU A 52 11.330 10.551 13.168 1.00 0.41 C ATOM 777 C LEU A 52 10.288 9.616 13.775 1.00 0.51 C ATOM 778 O LEU A 52 10.483 9.087 14.851 1.00 1.00 O ATOM 779 CB LEU A 52 12.440 9.699 12.546 1.00 0.48 C ATOM 780 CG LEU A 52 11.819 8.831 11.448 1.00 0.61 C ATOM 781 CD1 LEU A 52 12.664 8.920 10.181 1.00 0.88 C ATOM 782 CD2 LEU A 52 11.770 7.381 11.918 1.00 1.58 C ATOM 0 H LEU A 52 12.276 10.914 15.045 1.00 0.42 H new ATOM 0 HA LEU A 52 10.864 11.183 12.412 1.00 0.41 H new ATOM 0 HB2 LEU A 52 13.221 10.336 12.131 1.00 0.48 H new ATOM 0 HB3 LEU A 52 12.909 9.073 13.305 1.00 0.48 H new ATOM 0 HG LEU A 52 10.810 9.185 11.236 1.00 0.61 H new ATOM 0 HD11 LEU A 52 12.219 8.301 9.402 1.00 0.88 H new ATOM 0 HD12 LEU A 52 12.704 9.955 9.843 1.00 0.88 H new ATOM 0 HD13 LEU A 52 13.674 8.567 10.392 1.00 0.88 H new ATOM 0 HD21 LEU A 52 11.328 6.761 11.138 1.00 1.58 H new ATOM 0 HD22 LEU A 52 12.781 7.033 12.130 1.00 1.58 H new ATOM 0 HD23 LEU A 52 11.166 7.312 12.822 1.00 1.58 H new ATOM 794 N SER A 53 9.200 9.435 13.078 1.00 0.48 N ATOM 795 CA SER A 53 8.137 8.537 13.600 1.00 0.75 C ATOM 796 C SER A 53 7.528 7.720 12.471 1.00 0.46 C ATOM 797 O SER A 53 7.066 8.266 11.488 1.00 0.45 O ATOM 798 CB SER A 53 7.039 9.401 14.230 1.00 1.17 C ATOM 799 OG SER A 53 7.246 9.257 15.628 1.00 2.37 O ATOM 0 H SER A 53 9.004 9.868 12.176 1.00 0.48 H new ATOM 0 HA SER A 53 8.569 7.858 14.335 1.00 0.75 H new ATOM 0 HB2 SER A 53 7.124 10.442 13.919 1.00 1.17 H new ATOM 0 HB3 SER A 53 6.046 9.061 13.937 1.00 1.17 H new ATOM 0 HG SER A 53 6.579 9.786 16.114 1.00 2.37 H new ATOM 805 N CYS A 54 7.540 6.424 12.631 1.00 0.35 N ATOM 806 CA CYS A 54 6.967 5.554 11.575 1.00 0.23 C ATOM 807 C CYS A 54 5.572 5.061 11.946 1.00 0.25 C ATOM 808 O CYS A 54 5.253 4.897 13.106 1.00 0.30 O ATOM 809 CB CYS A 54 7.876 4.331 11.409 1.00 0.46 C ATOM 810 SG CYS A 54 9.664 4.608 11.422 1.00 0.62 S ATOM 0 H CYS A 54 7.920 5.937 13.443 1.00 0.35 H new ATOM 0 HA CYS A 54 6.897 6.135 10.655 1.00 0.23 H new ATOM 0 HB2 CYS A 54 7.640 3.626 12.206 1.00 0.46 H new ATOM 0 HB3 CYS A 54 7.618 3.846 10.468 1.00 0.46 H new ATOM 815 N CYS A 55 4.768 4.847 10.940 1.00 0.28 N ATOM 816 CA CYS A 55 3.387 4.362 11.186 1.00 0.35 C ATOM 817 C CYS A 55 3.038 3.276 10.174 1.00 0.42 C ATOM 818 O CYS A 55 3.408 3.359 9.015 1.00 0.36 O ATOM 819 CB CYS A 55 2.402 5.530 11.031 1.00 0.27 C ATOM 820 SG CYS A 55 3.001 7.037 10.228 1.00 0.37 S ATOM 0 H CYS A 55 5.011 4.988 9.960 1.00 0.28 H new ATOM 0 HA CYS A 55 3.322 3.955 12.195 1.00 0.35 H new ATOM 0 HB2 CYS A 55 1.541 5.170 10.468 1.00 0.27 H new ATOM 0 HB3 CYS A 55 2.043 5.800 12.024 1.00 0.27 H new ATOM 825 N GLU A 56 2.351 2.269 10.633 1.00 0.68 N ATOM 826 CA GLU A 56 1.971 1.172 9.712 1.00 0.76 C ATOM 827 C GLU A 56 0.633 1.461 9.060 1.00 0.73 C ATOM 828 O GLU A 56 -0.342 0.770 9.277 1.00 1.28 O ATOM 829 CB GLU A 56 1.876 -0.125 10.517 1.00 0.88 C ATOM 830 CG GLU A 56 3.285 -0.527 10.955 1.00 0.56 C ATOM 831 CD GLU A 56 3.344 -0.613 12.480 1.00 1.80 C ATOM 832 OE1 GLU A 56 2.524 -1.341 13.016 1.00 3.13 O ATOM 833 OE2 GLU A 56 4.209 0.055 13.025 1.00 3.20 O ATOM 0 H GLU A 56 2.040 2.161 11.598 1.00 0.68 H new ATOM 0 HA GLU A 56 2.723 1.081 8.928 1.00 0.76 H new ATOM 0 HB2 GLU A 56 1.234 0.015 11.387 1.00 0.88 H new ATOM 0 HB3 GLU A 56 1.427 -0.914 9.913 1.00 0.88 H new ATOM 0 HG2 GLU A 56 3.553 -1.488 10.516 1.00 0.56 H new ATOM 0 HG3 GLU A 56 4.011 0.202 10.594 1.00 0.56 H new ATOM 840 N SER A 57 0.624 2.489 8.273 1.00 0.38 N ATOM 841 CA SER A 57 -0.627 2.870 7.578 1.00 0.40 C ATOM 842 C SER A 57 -0.320 3.641 6.301 1.00 0.41 C ATOM 843 O SER A 57 0.678 4.329 6.212 1.00 0.59 O ATOM 844 CB SER A 57 -1.447 3.768 8.509 1.00 0.49 C ATOM 845 OG SER A 57 -2.063 2.861 9.413 1.00 1.09 O ATOM 0 H SER A 57 1.430 3.084 8.080 1.00 0.38 H new ATOM 0 HA SER A 57 -1.180 1.967 7.320 1.00 0.40 H new ATOM 0 HB2 SER A 57 -0.813 4.484 9.033 1.00 0.49 H new ATOM 0 HB3 SER A 57 -2.188 4.344 7.956 1.00 0.49 H new ATOM 0 HG SER A 57 -1.609 1.994 9.367 1.00 1.09 H new ATOM 851 N GLU A 58 -1.182 3.510 5.336 1.00 0.41 N ATOM 852 CA GLU A 58 -0.960 4.229 4.057 1.00 0.39 C ATOM 853 C GLU A 58 -0.924 5.736 4.292 1.00 0.39 C ATOM 854 O GLU A 58 -1.492 6.217 5.251 1.00 0.45 O ATOM 855 CB GLU A 58 -2.125 3.900 3.119 1.00 0.39 C ATOM 856 CG GLU A 58 -3.438 4.325 3.781 1.00 0.52 C ATOM 857 CD GLU A 58 -4.428 3.161 3.727 1.00 1.28 C ATOM 858 OE1 GLU A 58 -5.105 3.075 2.716 1.00 1.44 O ATOM 859 OE2 GLU A 58 -4.451 2.423 4.698 1.00 2.85 O ATOM 0 H GLU A 58 -2.026 2.939 5.377 1.00 0.41 H new ATOM 0 HA GLU A 58 -0.009 3.920 3.624 1.00 0.39 H new ATOM 0 HB2 GLU A 58 -1.999 4.417 2.168 1.00 0.39 H new ATOM 0 HB3 GLU A 58 -2.142 2.832 2.901 1.00 0.39 H new ATOM 0 HG2 GLU A 58 -3.259 4.618 4.815 1.00 0.52 H new ATOM 0 HG3 GLU A 58 -3.852 5.194 3.270 1.00 0.52 H new ATOM 866 N VAL A 59 -0.247 6.438 3.409 1.00 0.34 N ATOM 867 CA VAL A 59 -0.140 7.924 3.535 1.00 0.36 C ATOM 868 C VAL A 59 -0.182 8.377 4.997 1.00 0.37 C ATOM 869 O VAL A 59 -1.219 8.767 5.496 1.00 0.46 O ATOM 870 CB VAL A 59 -1.324 8.580 2.778 1.00 0.42 C ATOM 871 CG1 VAL A 59 -0.976 8.786 1.295 1.00 0.39 C ATOM 872 CG2 VAL A 59 -2.562 7.685 2.858 1.00 0.59 C ATOM 0 H VAL A 59 0.237 6.040 2.604 1.00 0.34 H new ATOM 0 HA VAL A 59 0.817 8.229 3.111 1.00 0.36 H new ATOM 0 HB VAL A 59 -1.523 9.544 3.246 1.00 0.42 H new ATOM 0 HG11 VAL A 59 -1.821 9.247 0.784 1.00 0.39 H new ATOM 0 HG12 VAL A 59 -0.104 9.435 1.213 1.00 0.39 H new ATOM 0 HG13 VAL A 59 -0.756 7.822 0.836 1.00 0.39 H new ATOM 0 HG21 VAL A 59 -3.387 8.156 2.323 1.00 0.59 H new ATOM 0 HG22 VAL A 59 -2.342 6.718 2.406 1.00 0.59 H new ATOM 0 HG23 VAL A 59 -2.841 7.543 3.902 1.00 0.59 H new ATOM 882 N CYS A 60 0.951 8.316 5.655 1.00 0.38 N ATOM 883 CA CYS A 60 1.001 8.740 7.087 1.00 0.38 C ATOM 884 C CYS A 60 2.265 9.549 7.364 1.00 0.40 C ATOM 885 O CYS A 60 2.871 9.423 8.408 1.00 0.67 O ATOM 886 CB CYS A 60 1.025 7.487 7.971 1.00 0.46 C ATOM 887 SG CYS A 60 2.636 6.718 8.268 1.00 0.70 S ATOM 0 H CYS A 60 1.836 7.993 5.265 1.00 0.38 H new ATOM 0 HA CYS A 60 0.127 9.355 7.303 1.00 0.38 H new ATOM 0 HB2 CYS A 60 0.591 7.746 8.937 1.00 0.46 H new ATOM 0 HB3 CYS A 60 0.372 6.741 7.518 1.00 0.46 H new ATOM 892 N ASN A 61 2.634 10.369 6.422 1.00 0.28 N ATOM 893 CA ASN A 61 3.855 11.199 6.605 1.00 0.26 C ATOM 894 C ASN A 61 3.835 12.384 5.662 1.00 0.23 C ATOM 895 O ASN A 61 4.301 12.307 4.547 1.00 0.28 O ATOM 896 CB ASN A 61 5.071 10.350 6.278 1.00 0.36 C ATOM 897 CG ASN A 61 4.733 9.390 5.138 1.00 0.47 C ATOM 898 OD1 ASN A 61 3.843 8.571 5.246 1.00 0.57 O ATOM 899 ND2 ASN A 61 5.419 9.455 4.033 1.00 0.52 N ATOM 0 H ASN A 61 2.145 10.500 5.536 1.00 0.28 H new ATOM 0 HA ASN A 61 3.891 11.557 7.634 1.00 0.26 H new ATOM 0 HB2 ASN A 61 5.907 10.989 5.994 1.00 0.36 H new ATOM 0 HB3 ASN A 61 5.383 9.789 7.159 1.00 0.36 H new ATOM 0 HD21 ASN A 61 5.208 8.820 3.263 1.00 0.52 H new ATOM 0 HD22 ASN A 61 6.168 10.141 3.937 1.00 0.52 H new ATOM 906 N ASN A 62 3.316 13.460 6.147 1.00 0.25 N ATOM 907 CA ASN A 62 3.240 14.687 5.312 1.00 0.31 C ATOM 908 C ASN A 62 4.467 15.565 5.530 1.00 0.35 C ATOM 909 O ASN A 62 5.455 15.011 5.981 1.00 0.30 O ATOM 910 CB ASN A 62 1.987 15.471 5.730 1.00 0.35 C ATOM 911 CG ASN A 62 1.268 15.993 4.484 1.00 1.98 C ATOM 912 OD1 ASN A 62 1.842 16.678 3.662 1.00 2.88 O ATOM 913 ND2 ASN A 62 0.009 15.691 4.307 1.00 3.09 N ATOM 914 OXT ASN A 62 4.349 16.741 5.228 1.00 0.49 O ATOM 0 H ASN A 62 2.937 13.551 7.090 1.00 0.25 H new ATOM 0 HA ASN A 62 3.197 14.406 4.260 1.00 0.31 H new ATOM 0 HB2 ASN A 62 1.319 14.829 6.305 1.00 0.35 H new ATOM 0 HB3 ASN A 62 2.265 16.303 6.377 1.00 0.35 H new ATOM 0 HD21 ASN A 62 -0.486 16.030 3.482 1.00 3.09 H new ATOM 0 HD22 ASN A 62 -0.479 15.116 4.994 1.00 3.09 H new TER 921 ASN A 62