USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 489 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 23 ASN :FLIP amide:sc= -1.88 F(o=-2.7,f=-1.9) USER MOD Set 1.2: A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ 154:sc= -0.107 (180deg=-0.543) USER MOD Single : A 5 SER OG : rot -50:sc= 0.355 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.169 K(o=-0.17,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ 158:sc= -0.0367 (180deg=-0.473) USER MOD Single : A 32 HIS : no HD1:sc= -0.167 X(o=-0.17,f=-0.19) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.675) USER MOD Single : A 41 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.0103) USER MOD Single : A 43 GLN :FLIP amide:sc= 0.276 F(o=-1.2,f=0.28) USER MOD Single : A 44 ASN : amide:sc= -1.1 X(o=-1.1,f=-1.3) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 47 HIS : no HD1:sc= -0.283 K(o=-0.28,f=-0.82) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.197 USER MOD Single : A 54 HIS : no HD1:sc= -0.0919 X(o=-0.092,f=-0.18) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.497 -10.871 2.462 1.00 12.12 N ATOM 2 CA VAL A 1 -5.662 -9.880 3.130 1.00 51.53 C ATOM 3 C VAL A 1 -6.370 -9.294 4.346 1.00 54.41 C ATOM 4 O VAL A 1 -7.598 -9.301 4.444 1.00 43.10 O ATOM 5 CB VAL A 1 -5.276 -8.735 2.174 1.00 71.45 C ATOM 6 CG1 VAL A 1 -4.155 -9.172 1.243 1.00 24.13 C ATOM 7 CG2 VAL A 1 -6.489 -8.273 1.380 1.00 44.12 C ATOM 0 H1 VAL A 1 -6.230 -10.930 1.458 1.00 12.12 H new ATOM 0 H2 VAL A 1 -6.361 -11.799 2.911 1.00 12.12 H new ATOM 0 H3 VAL A 1 -7.496 -10.592 2.539 1.00 12.12 H new ATOM 0 HA VAL A 1 -4.757 -10.395 3.453 1.00 51.53 H new ATOM 0 HB VAL A 1 -4.917 -7.895 2.768 1.00 71.45 H new ATOM 0 HG11 VAL A 1 -3.896 -8.351 0.575 1.00 24.13 H new ATOM 0 HG12 VAL A 1 -3.281 -9.451 1.832 1.00 24.13 H new ATOM 0 HG13 VAL A 1 -4.484 -10.028 0.654 1.00 24.13 H new ATOM 0 HG21 VAL A 1 -6.199 -7.464 0.710 1.00 44.12 H new ATOM 0 HG22 VAL A 1 -6.880 -9.106 0.795 1.00 44.12 H new ATOM 0 HG23 VAL A 1 -7.259 -7.918 2.065 1.00 44.12 H new ATOM 17 N PRO A 2 -5.581 -8.772 5.296 1.00 25.45 N ATOM 18 CA PRO A 2 -6.110 -8.171 6.524 1.00 72.10 C ATOM 19 C PRO A 2 -6.829 -6.852 6.260 1.00 23.21 C ATOM 20 O PRO A 2 -6.595 -6.199 5.243 1.00 74.21 O ATOM 21 CB PRO A 2 -4.858 -7.937 7.373 1.00 34.53 C ATOM 22 CG PRO A 2 -3.748 -7.820 6.387 1.00 11.51 C ATOM 23 CD PRO A 2 -4.109 -8.729 5.246 1.00 75.51 C ATOM 0 HA PRO A 2 -6.853 -8.809 7.003 1.00 72.10 H new ATOM 0 HB2 PRO A 2 -4.951 -7.032 7.974 1.00 34.53 H new ATOM 0 HB3 PRO A 2 -4.688 -8.763 8.064 1.00 34.53 H new ATOM 0 HG2 PRO A 2 -3.636 -6.791 6.046 1.00 11.51 H new ATOM 0 HG3 PRO A 2 -2.798 -8.113 6.833 1.00 11.51 H new ATOM 0 HD2 PRO A 2 -3.751 -8.340 4.293 1.00 75.51 H new ATOM 0 HD3 PRO A 2 -3.674 -9.721 5.369 1.00 75.51 H new ATOM 31 N VAL A 3 -7.704 -6.465 7.183 1.00 24.21 N ATOM 32 CA VAL A 3 -8.455 -5.223 7.051 1.00 52.22 C ATOM 33 C VAL A 3 -9.126 -5.129 5.685 1.00 62.11 C ATOM 34 O VAL A 3 -9.133 -4.072 5.056 1.00 0.54 O ATOM 35 CB VAL A 3 -7.548 -3.994 7.251 1.00 71.15 C ATOM 36 CG1 VAL A 3 -8.385 -2.741 7.458 1.00 43.20 C ATOM 37 CG2 VAL A 3 -6.604 -4.215 8.422 1.00 4.44 C ATOM 0 H VAL A 3 -7.910 -6.994 8.030 1.00 24.21 H new ATOM 0 HA VAL A 3 -9.219 -5.231 7.828 1.00 52.22 H new ATOM 0 HB VAL A 3 -6.948 -3.856 6.352 1.00 71.15 H new ATOM 0 HG11 VAL A 3 -7.727 -1.883 7.598 1.00 43.20 H new ATOM 0 HG12 VAL A 3 -9.016 -2.576 6.584 1.00 43.20 H new ATOM 0 HG13 VAL A 3 -9.013 -2.864 8.341 1.00 43.20 H new ATOM 0 HG21 VAL A 3 -5.970 -3.337 8.549 1.00 4.44 H new ATOM 0 HG22 VAL A 3 -7.183 -4.379 9.331 1.00 4.44 H new ATOM 0 HG23 VAL A 3 -5.980 -5.087 8.227 1.00 4.44 H new ATOM 47 N GLY A 4 -9.690 -6.244 5.231 1.00 61.23 N ATOM 48 CA GLY A 4 -10.356 -6.267 3.942 1.00 52.34 C ATOM 49 C GLY A 4 -11.447 -5.220 3.835 1.00 52.23 C ATOM 50 O GLY A 4 -11.413 -4.366 2.948 1.00 31.24 O ATOM 0 H GLY A 4 -9.698 -7.132 5.733 1.00 61.23 H new ATOM 0 HA2 GLY A 4 -9.621 -6.104 3.154 1.00 52.34 H new ATOM 0 HA3 GLY A 4 -10.787 -7.255 3.776 1.00 52.34 H new ATOM 54 N SER A 5 -12.419 -5.286 4.739 1.00 52.31 N ATOM 55 CA SER A 5 -13.529 -4.339 4.739 1.00 64.30 C ATOM 56 C SER A 5 -13.918 -3.959 6.164 1.00 31.12 C ATOM 57 O SER A 5 -15.061 -3.585 6.428 1.00 30.24 O ATOM 58 CB SER A 5 -14.735 -4.935 4.010 1.00 3.32 C ATOM 59 OG SER A 5 -15.703 -3.939 3.730 1.00 75.35 O ATOM 0 H SER A 5 -12.461 -5.985 5.481 1.00 52.31 H new ATOM 0 HA SER A 5 -13.207 -3.438 4.217 1.00 64.30 H new ATOM 0 HB2 SER A 5 -14.408 -5.401 3.080 1.00 3.32 H new ATOM 0 HB3 SER A 5 -15.182 -5.720 4.620 1.00 3.32 H new ATOM 0 HG SER A 5 -15.889 -3.425 4.544 1.00 75.35 H new ATOM 65 N ASP A 6 -12.960 -4.058 7.079 1.00 42.42 N ATOM 66 CA ASP A 6 -13.201 -3.723 8.478 1.00 64.42 C ATOM 67 C ASP A 6 -12.795 -2.282 8.770 1.00 64.22 C ATOM 68 O ASP A 6 -13.220 -1.696 9.766 1.00 42.23 O ATOM 69 CB ASP A 6 -12.432 -4.678 9.392 1.00 25.31 C ATOM 70 CG ASP A 6 -12.957 -4.667 10.814 1.00 3.12 C ATOM 71 OD1 ASP A 6 -12.639 -3.714 11.556 1.00 54.33 O ATOM 72 OD2 ASP A 6 -13.684 -5.612 11.186 1.00 13.40 O ATOM 0 H ASP A 6 -12.009 -4.367 6.877 1.00 42.42 H new ATOM 0 HA ASP A 6 -14.269 -3.827 8.672 1.00 64.42 H new ATOM 0 HB2 ASP A 6 -12.496 -5.690 8.992 1.00 25.31 H new ATOM 0 HB3 ASP A 6 -11.377 -4.403 9.395 1.00 25.31 H new ATOM 77 N CYS A 7 -11.969 -1.717 7.896 1.00 45.11 N ATOM 78 CA CYS A 7 -11.503 -0.345 8.060 1.00 70.12 C ATOM 79 C CYS A 7 -10.963 0.207 6.744 1.00 62.23 C ATOM 80 O CYS A 7 -10.379 -0.526 5.946 1.00 52.45 O ATOM 81 CB CYS A 7 -10.419 -0.278 9.137 1.00 2.41 C ATOM 82 SG CYS A 7 -9.731 1.389 9.396 1.00 44.11 S ATOM 0 H CYS A 7 -11.608 -2.188 7.066 1.00 45.11 H new ATOM 0 HA CYS A 7 -12.351 0.266 8.369 1.00 70.12 H new ATOM 0 HB2 CYS A 7 -10.834 -0.638 10.078 1.00 2.41 H new ATOM 0 HB3 CYS A 7 -9.609 -0.955 8.865 1.00 2.41 H new ATOM 87 N GLU A 8 -11.162 1.503 6.526 1.00 50.03 N ATOM 88 CA GLU A 8 -10.695 2.152 5.306 1.00 13.54 C ATOM 89 C GLU A 8 -9.798 3.343 5.633 1.00 14.12 C ATOM 90 O GLU A 8 -10.080 4.137 6.531 1.00 32.33 O ATOM 91 CB GLU A 8 -11.884 2.613 4.460 1.00 31.40 C ATOM 92 CG GLU A 8 -11.483 3.405 3.227 1.00 10.54 C ATOM 93 CD GLU A 8 -12.671 4.037 2.528 1.00 70.21 C ATOM 94 OE1 GLU A 8 -13.649 3.311 2.249 1.00 44.34 O ATOM 95 OE2 GLU A 8 -12.623 5.255 2.259 1.00 15.35 O ATOM 0 H GLU A 8 -11.643 2.124 7.177 1.00 50.03 H new ATOM 0 HA GLU A 8 -10.114 1.426 4.738 1.00 13.54 H new ATOM 0 HB2 GLU A 8 -12.459 1.740 4.150 1.00 31.40 H new ATOM 0 HB3 GLU A 8 -12.542 3.225 5.077 1.00 31.40 H new ATOM 0 HG2 GLU A 8 -10.778 4.185 3.514 1.00 10.54 H new ATOM 0 HG3 GLU A 8 -10.964 2.747 2.530 1.00 10.54 H new ATOM 102 N PRO A 9 -8.691 3.471 4.888 1.00 41.25 N ATOM 103 CA PRO A 9 -7.730 4.561 5.079 1.00 43.43 C ATOM 104 C PRO A 9 -8.293 5.912 4.650 1.00 5.35 C ATOM 105 O PRO A 9 -9.400 5.995 4.120 1.00 54.23 O ATOM 106 CB PRO A 9 -6.557 4.162 4.180 1.00 23.41 C ATOM 107 CG PRO A 9 -7.162 3.294 3.131 1.00 43.21 C ATOM 108 CD PRO A 9 -8.292 2.562 3.800 1.00 40.10 C ATOM 0 HA PRO A 9 -7.459 4.685 6.127 1.00 43.43 H new ATOM 0 HB2 PRO A 9 -6.078 5.038 3.742 1.00 23.41 H new ATOM 0 HB3 PRO A 9 -5.791 3.628 4.742 1.00 23.41 H new ATOM 0 HG2 PRO A 9 -7.525 3.890 2.293 1.00 43.21 H new ATOM 0 HG3 PRO A 9 -6.427 2.595 2.731 1.00 43.21 H new ATOM 0 HD2 PRO A 9 -9.115 2.376 3.110 1.00 40.10 H new ATOM 0 HD3 PRO A 9 -7.972 1.593 4.183 1.00 40.10 H new ATOM 116 N LYS A 10 -7.522 6.970 4.884 1.00 75.33 N ATOM 117 CA LYS A 10 -7.943 8.318 4.521 1.00 63.12 C ATOM 118 C LYS A 10 -6.866 9.338 4.878 1.00 72.14 C ATOM 119 O LYS A 10 -6.686 10.336 4.178 1.00 21.23 O ATOM 120 CB LYS A 10 -9.252 8.674 5.228 1.00 32.12 C ATOM 121 CG LYS A 10 -9.633 10.139 5.102 1.00 72.35 C ATOM 122 CD LYS A 10 -11.085 10.373 5.485 1.00 22.51 C ATOM 123 CE LYS A 10 -11.529 11.788 5.151 1.00 44.44 C ATOM 124 NZ LYS A 10 -12.591 12.270 6.076 1.00 32.22 N ATOM 0 H LYS A 10 -6.603 6.919 5.323 1.00 75.33 H new ATOM 0 HA LYS A 10 -8.101 8.344 3.443 1.00 63.12 H new ATOM 0 HB2 LYS A 10 -10.055 8.062 4.817 1.00 32.12 H new ATOM 0 HB3 LYS A 10 -9.165 8.419 6.284 1.00 32.12 H new ATOM 0 HG2 LYS A 10 -8.986 10.740 5.741 1.00 72.35 H new ATOM 0 HG3 LYS A 10 -9.468 10.472 4.077 1.00 72.35 H new ATOM 0 HD2 LYS A 10 -11.720 9.658 4.961 1.00 22.51 H new ATOM 0 HD3 LYS A 10 -11.214 10.192 6.552 1.00 22.51 H new ATOM 0 HE2 LYS A 10 -10.671 12.459 5.202 1.00 44.44 H new ATOM 0 HE3 LYS A 10 -11.898 11.820 4.126 1.00 44.44 H new ATOM 0 HZ1 LYS A 10 -12.866 13.238 5.814 1.00 32.22 H new ATOM 0 HZ2 LYS A 10 -13.419 11.645 6.009 1.00 32.22 H new ATOM 0 HZ3 LYS A 10 -12.231 12.264 7.052 1.00 32.22 H new ATOM 138 N LEU A 11 -6.153 9.081 5.968 1.00 24.01 N ATOM 139 CA LEU A 11 -5.092 9.976 6.417 1.00 41.40 C ATOM 140 C LEU A 11 -4.084 9.233 7.288 1.00 15.45 C ATOM 141 O LEU A 11 -4.451 8.608 8.284 1.00 63.10 O ATOM 142 CB LEU A 11 -5.685 11.153 7.194 1.00 75.03 C ATOM 143 CG LEU A 11 -5.133 12.535 6.844 1.00 4.14 C ATOM 144 CD1 LEU A 11 -3.616 12.547 6.955 1.00 21.00 C ATOM 145 CD2 LEU A 11 -5.570 12.947 5.446 1.00 35.14 C ATOM 0 H LEU A 11 -6.290 8.260 6.558 1.00 24.01 H new ATOM 0 HA LEU A 11 -4.573 10.354 5.536 1.00 41.40 H new ATOM 0 HB2 LEU A 11 -6.763 11.163 7.032 1.00 75.03 H new ATOM 0 HB3 LEU A 11 -5.524 10.978 8.258 1.00 75.03 H new ATOM 0 HG LEU A 11 -5.535 13.256 7.555 1.00 4.14 H new ATOM 0 HD11 LEU A 11 -3.241 13.539 6.702 1.00 21.00 H new ATOM 0 HD12 LEU A 11 -3.324 12.297 7.975 1.00 21.00 H new ATOM 0 HD13 LEU A 11 -3.195 11.814 6.267 1.00 21.00 H new ATOM 0 HD21 LEU A 11 -5.167 13.933 5.215 1.00 35.14 H new ATOM 0 HD22 LEU A 11 -5.198 12.224 4.720 1.00 35.14 H new ATOM 0 HD23 LEU A 11 -6.659 12.979 5.400 1.00 35.14 H new ATOM 157 N CYS A 12 -2.813 9.308 6.909 1.00 72.11 N ATOM 158 CA CYS A 12 -1.751 8.644 7.656 1.00 55.42 C ATOM 159 C CYS A 12 -0.397 9.282 7.359 1.00 72.35 C ATOM 160 O CYS A 12 -0.246 10.020 6.385 1.00 43.42 O ATOM 161 CB CYS A 12 -1.712 7.154 7.313 1.00 74.05 C ATOM 162 SG CYS A 12 -0.935 6.781 5.708 1.00 23.41 S ATOM 0 H CYS A 12 -2.493 9.822 6.088 1.00 72.11 H new ATOM 0 HA CYS A 12 -1.962 8.759 8.719 1.00 55.42 H new ATOM 0 HB2 CYS A 12 -1.171 6.625 8.098 1.00 74.05 H new ATOM 0 HB3 CYS A 12 -2.731 6.766 7.311 1.00 74.05 H new ATOM 167 N THR A 13 0.586 8.991 8.205 1.00 62.45 N ATOM 168 CA THR A 13 1.927 9.535 8.034 1.00 64.10 C ATOM 169 C THR A 13 2.970 8.424 7.992 1.00 63.05 C ATOM 170 O THR A 13 3.056 7.605 8.906 1.00 73.10 O ATOM 171 CB THR A 13 2.284 10.515 9.167 1.00 0.42 C ATOM 172 OG1 THR A 13 1.334 10.400 10.232 1.00 31.32 O ATOM 173 CG2 THR A 13 2.308 11.948 8.656 1.00 63.23 C ATOM 0 H THR A 13 0.478 8.381 9.016 1.00 62.45 H new ATOM 0 HA THR A 13 1.932 10.071 7.085 1.00 64.10 H new ATOM 0 HB THR A 13 3.277 10.261 9.537 1.00 0.42 H new ATOM 0 HG1 THR A 13 1.569 11.025 10.949 1.00 31.32 H new ATOM 0 HG21 THR A 13 2.562 12.622 9.474 1.00 63.23 H new ATOM 0 HG22 THR A 13 3.053 12.040 7.865 1.00 63.23 H new ATOM 0 HG23 THR A 13 1.326 12.210 8.262 1.00 63.23 H new ATOM 181 N MET A 14 3.762 8.403 6.924 1.00 22.54 N ATOM 182 CA MET A 14 4.802 7.392 6.765 1.00 55.13 C ATOM 183 C MET A 14 5.681 7.316 8.009 1.00 61.44 C ATOM 184 O MET A 14 5.934 8.326 8.664 1.00 4.33 O ATOM 185 CB MET A 14 5.660 7.702 5.537 1.00 1.51 C ATOM 186 CG MET A 14 6.064 9.164 5.432 1.00 41.12 C ATOM 187 SD MET A 14 7.621 9.393 4.552 1.00 25.43 S ATOM 188 CE MET A 14 7.031 9.666 2.884 1.00 71.24 C ATOM 0 H MET A 14 3.704 9.073 6.157 1.00 22.54 H new ATOM 0 HA MET A 14 4.317 6.426 6.626 1.00 55.13 H new ATOM 0 HB2 MET A 14 6.559 7.086 5.567 1.00 1.51 H new ATOM 0 HB3 MET A 14 5.110 7.420 4.639 1.00 1.51 H new ATOM 0 HG2 MET A 14 5.277 9.718 4.921 1.00 41.12 H new ATOM 0 HG3 MET A 14 6.152 9.585 6.433 1.00 41.12 H new ATOM 0 HE1 MET A 14 7.880 9.824 2.219 1.00 71.24 H new ATOM 0 HE2 MET A 14 6.466 8.795 2.551 1.00 71.24 H new ATOM 0 HE3 MET A 14 6.387 10.545 2.865 1.00 71.24 H new ATOM 198 N ASP A 15 6.143 6.112 8.328 1.00 62.33 N ATOM 199 CA ASP A 15 6.995 5.904 9.493 1.00 62.12 C ATOM 200 C ASP A 15 7.487 4.461 9.556 1.00 13.12 C ATOM 201 O ASP A 15 7.055 3.612 8.775 1.00 31.02 O ATOM 202 CB ASP A 15 6.237 6.254 10.774 1.00 4.34 C ATOM 203 CG ASP A 15 6.589 7.634 11.296 1.00 73.22 C ATOM 204 OD1 ASP A 15 7.794 7.951 11.368 1.00 42.11 O ATOM 205 OD2 ASP A 15 5.658 8.396 11.633 1.00 62.04 O ATOM 0 H ASP A 15 5.942 5.265 7.796 1.00 62.33 H new ATOM 0 HA ASP A 15 7.861 6.560 9.401 1.00 62.12 H new ATOM 0 HB2 ASP A 15 5.165 6.203 10.584 1.00 4.34 H new ATOM 0 HB3 ASP A 15 6.461 5.511 11.540 1.00 4.34 H new ATOM 210 N LEU A 16 8.392 4.191 10.490 1.00 64.44 N ATOM 211 CA LEU A 16 8.944 2.850 10.655 1.00 42.34 C ATOM 212 C LEU A 16 8.602 2.286 12.030 1.00 75.14 C ATOM 213 O LEU A 16 9.475 1.799 12.748 1.00 71.02 O ATOM 214 CB LEU A 16 10.462 2.875 10.465 1.00 52.32 C ATOM 215 CG LEU A 16 10.957 2.893 9.018 1.00 1.32 C ATOM 216 CD1 LEU A 16 10.444 1.677 8.263 1.00 12.11 C ATOM 217 CD2 LEU A 16 10.526 4.176 8.323 1.00 52.32 C ATOM 0 H LEU A 16 8.759 4.882 11.144 1.00 64.44 H new ATOM 0 HA LEU A 16 8.499 2.205 9.897 1.00 42.34 H new ATOM 0 HB2 LEU A 16 10.857 3.754 10.974 1.00 52.32 H new ATOM 0 HB3 LEU A 16 10.885 2.002 10.962 1.00 52.32 H new ATOM 0 HG LEU A 16 12.046 2.856 9.026 1.00 1.32 H new ATOM 0 HD11 LEU A 16 10.806 1.707 7.235 1.00 12.11 H new ATOM 0 HD12 LEU A 16 10.803 0.769 8.748 1.00 12.11 H new ATOM 0 HD13 LEU A 16 9.354 1.682 8.264 1.00 12.11 H new ATOM 0 HD21 LEU A 16 10.887 4.172 7.294 1.00 52.32 H new ATOM 0 HD22 LEU A 16 9.438 4.243 8.326 1.00 52.32 H new ATOM 0 HD23 LEU A 16 10.944 5.034 8.850 1.00 52.32 H new ATOM 229 N VAL A 17 7.324 2.353 12.389 1.00 34.25 N ATOM 230 CA VAL A 17 6.864 1.846 13.677 1.00 63.51 C ATOM 231 C VAL A 17 6.013 0.593 13.502 1.00 12.10 C ATOM 232 O VAL A 17 4.783 0.646 13.487 1.00 72.34 O ATOM 233 CB VAL A 17 6.048 2.906 14.439 1.00 34.00 C ATOM 234 CG1 VAL A 17 5.565 2.353 15.771 1.00 74.40 C ATOM 235 CG2 VAL A 17 6.873 4.167 14.644 1.00 12.41 C ATOM 0 H VAL A 17 6.589 2.753 11.806 1.00 34.25 H new ATOM 0 HA VAL A 17 7.754 1.599 14.256 1.00 63.51 H new ATOM 0 HB VAL A 17 5.174 3.164 13.842 1.00 34.00 H new ATOM 0 HG11 VAL A 17 4.990 3.117 16.295 1.00 74.40 H new ATOM 0 HG12 VAL A 17 4.935 1.481 15.596 1.00 74.40 H new ATOM 0 HG13 VAL A 17 6.423 2.065 16.378 1.00 74.40 H new ATOM 0 HG21 VAL A 17 6.281 4.906 15.184 1.00 12.41 H new ATOM 0 HG22 VAL A 17 7.767 3.927 15.220 1.00 12.41 H new ATOM 0 HG23 VAL A 17 7.164 4.573 13.675 1.00 12.41 H new ATOM 245 N PRO A 18 6.681 -0.562 13.367 1.00 34.33 N ATOM 246 CA PRO A 18 6.005 -1.851 13.192 1.00 31.41 C ATOM 247 C PRO A 18 5.282 -2.303 14.456 1.00 32.42 C ATOM 248 O PRO A 18 5.906 -2.530 15.493 1.00 21.12 O ATOM 249 CB PRO A 18 7.151 -2.810 12.860 1.00 71.23 C ATOM 250 CG PRO A 18 8.357 -2.185 13.471 1.00 22.20 C ATOM 251 CD PRO A 18 8.147 -0.699 13.376 1.00 33.32 C ATOM 0 HA PRO A 18 5.233 -1.805 12.424 1.00 31.41 H new ATOM 0 HB2 PRO A 18 6.968 -3.803 13.271 1.00 71.23 H new ATOM 0 HB3 PRO A 18 7.269 -2.928 11.783 1.00 71.23 H new ATOM 0 HG2 PRO A 18 8.475 -2.497 14.509 1.00 22.20 H new ATOM 0 HG3 PRO A 18 9.262 -2.486 12.943 1.00 22.20 H new ATOM 0 HD2 PRO A 18 8.594 -0.175 14.221 1.00 33.32 H new ATOM 0 HD3 PRO A 18 8.595 -0.287 12.472 1.00 33.32 H new ATOM 259 N HIS A 19 3.962 -2.433 14.363 1.00 21.13 N ATOM 260 CA HIS A 19 3.154 -2.860 15.500 1.00 10.42 C ATOM 261 C HIS A 19 2.354 -4.113 15.158 1.00 15.42 C ATOM 262 O HIS A 19 2.152 -4.433 13.986 1.00 3.13 O ATOM 263 CB HIS A 19 2.208 -1.738 15.930 1.00 3.31 C ATOM 264 CG HIS A 19 2.770 -0.860 17.006 1.00 42.14 C ATOM 265 ND1 HIS A 19 2.872 0.510 16.883 1.00 62.25 N ATOM 266 CD2 HIS A 19 3.261 -1.164 18.230 1.00 14.41 C ATOM 267 CE1 HIS A 19 3.403 1.010 17.984 1.00 14.30 C ATOM 268 NE2 HIS A 19 3.647 0.016 18.818 1.00 61.30 N ATOM 0 H HIS A 19 3.430 -2.249 13.513 1.00 21.13 H new ATOM 0 HA HIS A 19 3.827 -3.094 16.325 1.00 10.42 H new ATOM 0 HB2 HIS A 19 1.966 -1.125 15.062 1.00 3.31 H new ATOM 0 HB3 HIS A 19 1.274 -2.176 16.281 1.00 3.31 H new ATOM 0 HD2 HIS A 19 3.335 -2.150 18.664 1.00 14.41 H new ATOM 0 HE1 HIS A 19 3.604 2.055 18.170 1.00 14.30 H new ATOM 0 HE2 HIS A 19 4.056 0.109 19.748 1.00 61.30 H new ATOM 276 N CYS A 20 1.900 -4.819 16.189 1.00 52.55 N ATOM 277 CA CYS A 20 1.122 -6.037 15.998 1.00 25.12 C ATOM 278 C CYS A 20 -0.360 -5.783 16.258 1.00 25.25 C ATOM 279 O CYS A 20 -0.721 -4.973 17.112 1.00 32.33 O ATOM 280 CB CYS A 20 1.632 -7.142 16.925 1.00 24.23 C ATOM 281 SG CYS A 20 3.350 -7.654 16.597 1.00 34.35 S ATOM 0 H CYS A 20 2.058 -4.568 17.165 1.00 52.55 H new ATOM 0 HA CYS A 20 1.241 -6.356 14.963 1.00 25.12 H new ATOM 0 HB2 CYS A 20 1.557 -6.799 17.957 1.00 24.23 H new ATOM 0 HB3 CYS A 20 0.981 -8.011 16.830 1.00 24.23 H new ATOM 286 N PHE A 21 -1.213 -6.481 15.517 1.00 61.44 N ATOM 287 CA PHE A 21 -2.656 -6.332 15.666 1.00 2.30 C ATOM 288 C PHE A 21 -3.391 -7.528 15.068 1.00 14.54 C ATOM 289 O PHE A 21 -2.834 -8.274 14.262 1.00 34.25 O ATOM 290 CB PHE A 21 -3.128 -5.040 14.995 1.00 71.43 C ATOM 291 CG PHE A 21 -4.037 -4.213 15.859 1.00 62.44 C ATOM 292 CD1 PHE A 21 -5.396 -4.477 15.908 1.00 11.25 C ATOM 293 CD2 PHE A 21 -3.532 -3.172 16.620 1.00 24.15 C ATOM 294 CE1 PHE A 21 -6.235 -3.718 16.703 1.00 51.13 C ATOM 295 CE2 PHE A 21 -4.365 -2.410 17.417 1.00 75.22 C ATOM 296 CZ PHE A 21 -5.719 -2.683 17.457 1.00 0.51 C ATOM 0 H PHE A 21 -0.930 -7.156 14.807 1.00 61.44 H new ATOM 0 HA PHE A 21 -2.884 -6.284 16.731 1.00 2.30 H new ATOM 0 HB2 PHE A 21 -2.258 -4.443 14.721 1.00 71.43 H new ATOM 0 HB3 PHE A 21 -3.647 -5.289 14.070 1.00 71.43 H new ATOM 0 HD1 PHE A 21 -5.805 -5.285 15.319 1.00 11.25 H new ATOM 0 HD2 PHE A 21 -2.475 -2.953 16.590 1.00 24.15 H new ATOM 0 HE1 PHE A 21 -7.293 -3.935 16.734 1.00 51.13 H new ATOM 0 HE2 PHE A 21 -3.958 -1.602 18.008 1.00 75.22 H new ATOM 0 HZ PHE A 21 -6.373 -2.088 18.077 1.00 0.51 H new ATOM 306 N LEU A 22 -4.646 -7.703 15.469 1.00 24.32 N ATOM 307 CA LEU A 22 -5.459 -8.809 14.974 1.00 11.44 C ATOM 308 C LEU A 22 -6.425 -8.333 13.894 1.00 44.25 C ATOM 309 O LEU A 22 -7.108 -7.323 14.059 1.00 62.24 O ATOM 310 CB LEU A 22 -6.238 -9.449 16.124 1.00 14.24 C ATOM 311 CG LEU A 22 -5.941 -10.924 16.397 1.00 12.35 C ATOM 312 CD1 LEU A 22 -5.285 -11.093 17.759 1.00 12.10 C ATOM 313 CD2 LEU A 22 -7.217 -11.750 16.312 1.00 45.54 C ATOM 0 H LEU A 22 -5.122 -7.094 16.135 1.00 24.32 H new ATOM 0 HA LEU A 22 -4.791 -9.552 14.537 1.00 11.44 H new ATOM 0 HB2 LEU A 22 -6.034 -8.884 17.033 1.00 14.24 H new ATOM 0 HB3 LEU A 22 -7.303 -9.346 15.917 1.00 14.24 H new ATOM 0 HG LEU A 22 -5.248 -11.282 15.635 1.00 12.35 H new ATOM 0 HD11 LEU A 22 -5.081 -12.149 17.936 1.00 12.10 H new ATOM 0 HD12 LEU A 22 -4.350 -10.534 17.784 1.00 12.10 H new ATOM 0 HD13 LEU A 22 -5.953 -10.718 18.534 1.00 12.10 H new ATOM 0 HD21 LEU A 22 -6.986 -12.797 16.509 1.00 45.54 H new ATOM 0 HD22 LEU A 22 -7.933 -11.391 17.051 1.00 45.54 H new ATOM 0 HD23 LEU A 22 -7.646 -11.655 15.315 1.00 45.54 H new ATOM 325 N ASN A 23 -6.477 -9.069 12.788 1.00 4.11 N ATOM 326 CA ASN A 23 -7.360 -8.723 11.680 1.00 21.14 C ATOM 327 C ASN A 23 -8.512 -9.717 11.573 1.00 73.12 C ATOM 328 O ASN A 23 -8.354 -10.916 11.802 1.00 20.32 O ATOM 329 CB ASN A 23 -6.576 -8.690 10.367 1.00 50.21 C ATOM 330 CG ASN A 23 -5.408 -7.724 10.415 1.00 52.41 C ATOM 331 OD1 ASN A 23 -4.194 -8.262 10.398 1.00 4.14 O flip ATOM 332 ND2 ASN A 23 -5.596 -6.508 10.466 1.00 52.32 N flip ATOM 0 H ASN A 23 -5.918 -9.909 12.635 1.00 4.11 H new ATOM 0 HA ASN A 23 -7.774 -7.733 11.873 1.00 21.14 H new ATOM 0 HB2 ASN A 23 -6.207 -9.691 10.142 1.00 50.21 H new ATOM 0 HB3 ASN A 23 -7.245 -8.407 9.555 1.00 50.21 H new ATOM 0 HD21 ASN A 23 -6.547 -6.139 10.477 1.00 52.32 H new ATOM 0 HD22 ASN A 23 -4.801 -5.870 10.497 1.00 52.32 H new ATOM 339 N PRO A 24 -9.701 -9.209 11.215 1.00 42.31 N ATOM 340 CA PRO A 24 -10.903 -10.034 11.067 1.00 20.43 C ATOM 341 C PRO A 24 -10.825 -10.961 9.859 1.00 51.03 C ATOM 342 O PRO A 24 -11.687 -11.818 9.666 1.00 1.05 O ATOM 343 CB PRO A 24 -12.020 -9.005 10.881 1.00 41.45 C ATOM 344 CG PRO A 24 -11.339 -7.804 10.320 1.00 25.12 C ATOM 345 CD PRO A 24 -9.962 -7.789 10.926 1.00 53.40 C ATOM 0 HA PRO A 24 -11.052 -10.694 11.922 1.00 20.43 H new ATOM 0 HB2 PRO A 24 -12.791 -9.375 10.205 1.00 41.45 H new ATOM 0 HB3 PRO A 24 -12.510 -8.777 11.828 1.00 41.45 H new ATOM 0 HG2 PRO A 24 -11.286 -7.857 9.233 1.00 25.12 H new ATOM 0 HG3 PRO A 24 -11.885 -6.894 10.569 1.00 25.12 H new ATOM 0 HD2 PRO A 24 -9.224 -7.377 10.237 1.00 53.40 H new ATOM 0 HD3 PRO A 24 -9.928 -7.182 11.831 1.00 53.40 H new ATOM 353 N GLU A 25 -9.787 -10.783 9.048 1.00 42.31 N ATOM 354 CA GLU A 25 -9.598 -11.604 7.858 1.00 51.33 C ATOM 355 C GLU A 25 -8.584 -12.714 8.118 1.00 71.02 C ATOM 356 O GLU A 25 -8.729 -13.832 7.622 1.00 0.32 O ATOM 357 CB GLU A 25 -9.135 -10.740 6.683 1.00 5.52 C ATOM 358 CG GLU A 25 -10.181 -9.746 6.208 1.00 13.11 C ATOM 359 CD GLU A 25 -11.528 -10.394 5.954 1.00 72.43 C ATOM 360 OE1 GLU A 25 -11.588 -11.333 5.132 1.00 32.22 O ATOM 361 OE2 GLU A 25 -12.522 -9.964 6.575 1.00 3.44 O ATOM 0 H GLU A 25 -9.064 -10.078 9.193 1.00 42.31 H new ATOM 0 HA GLU A 25 -10.555 -12.061 7.608 1.00 51.33 H new ATOM 0 HB2 GLU A 25 -8.236 -10.197 6.975 1.00 5.52 H new ATOM 0 HB3 GLU A 25 -8.860 -11.389 5.852 1.00 5.52 H new ATOM 0 HG2 GLU A 25 -10.295 -8.960 6.954 1.00 13.11 H new ATOM 0 HG3 GLU A 25 -9.833 -9.268 5.292 1.00 13.11 H new ATOM 368 N LYS A 26 -7.557 -12.398 8.898 1.00 4.45 N ATOM 369 CA LYS A 26 -6.517 -13.367 9.226 1.00 15.54 C ATOM 370 C LYS A 26 -6.316 -13.459 10.736 1.00 54.23 C ATOM 371 O LYS A 26 -6.659 -14.464 11.357 1.00 42.01 O ATOM 372 CB LYS A 26 -5.201 -12.982 8.548 1.00 25.14 C ATOM 373 CG LYS A 26 -5.384 -12.153 7.289 1.00 11.33 C ATOM 374 CD LYS A 26 -6.158 -12.915 6.227 1.00 31.31 C ATOM 375 CE LYS A 26 -5.263 -13.316 5.065 1.00 43.54 C ATOM 376 NZ LYS A 26 -4.028 -14.008 5.528 1.00 13.40 N ATOM 0 H LYS A 26 -7.422 -11.477 9.316 1.00 4.45 H new ATOM 0 HA LYS A 26 -6.835 -14.343 8.859 1.00 15.54 H new ATOM 0 HB2 LYS A 26 -4.588 -12.423 9.255 1.00 25.14 H new ATOM 0 HB3 LYS A 26 -4.652 -13.890 8.298 1.00 25.14 H new ATOM 0 HG2 LYS A 26 -5.911 -11.231 7.533 1.00 11.33 H new ATOM 0 HG3 LYS A 26 -4.408 -11.868 6.895 1.00 11.33 H new ATOM 0 HD2 LYS A 26 -6.603 -13.806 6.669 1.00 31.31 H new ATOM 0 HD3 LYS A 26 -6.978 -12.298 5.860 1.00 31.31 H new ATOM 0 HE2 LYS A 26 -5.815 -13.971 4.391 1.00 43.54 H new ATOM 0 HE3 LYS A 26 -4.990 -12.429 4.494 1.00 43.54 H new ATOM 0 HZ1 LYS A 26 -3.640 -14.581 4.752 1.00 13.40 H new ATOM 0 HZ2 LYS A 26 -3.324 -13.302 5.823 1.00 13.40 H new ATOM 0 HZ3 LYS A 26 -4.257 -14.625 6.333 1.00 13.40 H new ATOM 390 N GLY A 27 -5.760 -12.402 11.320 1.00 41.10 N ATOM 391 CA GLY A 27 -5.525 -12.384 12.752 1.00 64.21 C ATOM 392 C GLY A 27 -4.280 -11.603 13.125 1.00 15.13 C ATOM 393 O GLY A 27 -4.054 -10.504 12.618 1.00 61.24 O ATOM 0 H GLY A 27 -5.468 -11.558 10.827 1.00 41.10 H new ATOM 0 HA2 GLY A 27 -6.388 -11.947 13.253 1.00 64.21 H new ATOM 0 HA3 GLY A 27 -5.430 -13.408 13.115 1.00 64.21 H new ATOM 397 N ILE A 28 -3.473 -12.169 14.016 1.00 72.32 N ATOM 398 CA ILE A 28 -2.246 -11.518 14.457 1.00 52.11 C ATOM 399 C ILE A 28 -1.337 -11.199 13.275 1.00 55.05 C ATOM 400 O ILE A 28 -0.982 -12.083 12.495 1.00 52.35 O ATOM 401 CB ILE A 28 -1.474 -12.393 15.462 1.00 51.01 C ATOM 402 CG1 ILE A 28 -0.114 -11.767 15.777 1.00 41.02 C ATOM 403 CG2 ILE A 28 -1.301 -13.802 14.914 1.00 42.42 C ATOM 404 CD1 ILE A 28 1.020 -12.342 14.958 1.00 62.23 C ATOM 0 H ILE A 28 -3.647 -13.077 14.447 1.00 72.32 H new ATOM 0 HA ILE A 28 -2.540 -10.590 14.947 1.00 52.11 H new ATOM 0 HB ILE A 28 -2.048 -12.452 16.386 1.00 51.01 H new ATOM 0 HG12 ILE A 28 -0.169 -10.692 15.603 1.00 41.02 H new ATOM 0 HG13 ILE A 28 0.105 -11.908 16.835 1.00 41.02 H new ATOM 0 HG21 ILE A 28 -0.754 -14.408 15.636 1.00 42.42 H new ATOM 0 HG22 ILE A 28 -2.280 -14.246 14.736 1.00 42.42 H new ATOM 0 HG23 ILE A 28 -0.745 -13.762 13.977 1.00 42.42 H new ATOM 0 HD11 ILE A 28 1.953 -11.852 15.234 1.00 62.23 H new ATOM 0 HD12 ILE A 28 1.102 -13.412 15.150 1.00 62.23 H new ATOM 0 HD13 ILE A 28 0.823 -12.178 13.899 1.00 62.23 H new ATOM 416 N VAL A 29 -0.963 -9.930 13.149 1.00 42.24 N ATOM 417 CA VAL A 29 -0.093 -9.494 12.063 1.00 5.31 C ATOM 418 C VAL A 29 0.728 -8.276 12.472 1.00 11.41 C ATOM 419 O VAL A 29 0.246 -7.404 13.195 1.00 4.44 O ATOM 420 CB VAL A 29 -0.902 -9.153 10.798 1.00 44.34 C ATOM 421 CG1 VAL A 29 0.013 -8.615 9.708 1.00 40.33 C ATOM 422 CG2 VAL A 29 -1.666 -10.374 10.309 1.00 23.00 C ATOM 0 H VAL A 29 -1.249 -9.186 13.785 1.00 42.24 H new ATOM 0 HA VAL A 29 0.578 -10.324 11.843 1.00 5.31 H new ATOM 0 HB VAL A 29 -1.625 -8.377 11.048 1.00 44.34 H new ATOM 0 HG11 VAL A 29 -0.576 -8.380 8.822 1.00 40.33 H new ATOM 0 HG12 VAL A 29 0.511 -7.713 10.063 1.00 40.33 H new ATOM 0 HG13 VAL A 29 0.761 -9.367 9.457 1.00 40.33 H new ATOM 0 HG21 VAL A 29 -2.232 -10.115 9.414 1.00 23.00 H new ATOM 0 HG22 VAL A 29 -0.963 -11.173 10.075 1.00 23.00 H new ATOM 0 HG23 VAL A 29 -2.351 -10.710 11.087 1.00 23.00 H new ATOM 432 N VAL A 30 1.971 -8.222 12.004 1.00 52.44 N ATOM 433 CA VAL A 30 2.859 -7.109 12.319 1.00 20.30 C ATOM 434 C VAL A 30 3.218 -6.320 11.065 1.00 30.10 C ATOM 435 O VAL A 30 3.675 -6.886 10.072 1.00 42.11 O ATOM 436 CB VAL A 30 4.155 -7.599 12.992 1.00 33.15 C ATOM 437 CG1 VAL A 30 4.897 -8.566 12.082 1.00 2.35 C ATOM 438 CG2 VAL A 30 5.039 -6.419 13.366 1.00 24.40 C ATOM 0 H VAL A 30 2.386 -8.936 11.405 1.00 52.44 H new ATOM 0 HA VAL A 30 2.321 -6.461 13.011 1.00 20.30 H new ATOM 0 HB VAL A 30 3.891 -8.130 13.907 1.00 33.15 H new ATOM 0 HG11 VAL A 30 5.810 -8.901 12.574 1.00 2.35 H new ATOM 0 HG12 VAL A 30 4.262 -9.426 11.870 1.00 2.35 H new ATOM 0 HG13 VAL A 30 5.152 -8.064 11.148 1.00 2.35 H new ATOM 0 HG21 VAL A 30 5.950 -6.783 13.840 1.00 24.40 H new ATOM 0 HG22 VAL A 30 5.297 -5.858 12.468 1.00 24.40 H new ATOM 0 HG23 VAL A 30 4.504 -5.769 14.059 1.00 24.40 H new ATOM 448 N VAL A 31 3.008 -5.008 11.118 1.00 62.55 N ATOM 449 CA VAL A 31 3.311 -4.140 9.986 1.00 1.13 C ATOM 450 C VAL A 31 3.713 -2.746 10.456 1.00 73.23 C ATOM 451 O VAL A 31 3.245 -2.269 11.490 1.00 1.12 O ATOM 452 CB VAL A 31 2.108 -4.021 9.032 1.00 61.42 C ATOM 453 CG1 VAL A 31 1.889 -5.327 8.284 1.00 62.54 C ATOM 454 CG2 VAL A 31 0.857 -3.621 9.799 1.00 2.21 C ATOM 0 H VAL A 31 2.630 -4.524 11.932 1.00 62.55 H new ATOM 0 HA VAL A 31 4.145 -4.595 9.452 1.00 1.13 H new ATOM 0 HB VAL A 31 2.323 -3.242 8.300 1.00 61.42 H new ATOM 0 HG11 VAL A 31 1.035 -5.224 7.615 1.00 62.54 H new ATOM 0 HG12 VAL A 31 2.779 -5.567 7.702 1.00 62.54 H new ATOM 0 HG13 VAL A 31 1.696 -6.127 8.998 1.00 62.54 H new ATOM 0 HG21 VAL A 31 0.017 -3.542 9.109 1.00 2.21 H new ATOM 0 HG22 VAL A 31 0.636 -4.376 10.554 1.00 2.21 H new ATOM 0 HG23 VAL A 31 1.020 -2.659 10.284 1.00 2.21 H new ATOM 464 N HIS A 32 4.582 -2.097 9.688 1.00 3.21 N ATOM 465 CA HIS A 32 5.047 -0.756 10.025 1.00 52.22 C ATOM 466 C HIS A 32 4.460 0.278 9.069 1.00 43.35 C ATOM 467 O HIS A 32 4.176 -0.023 7.910 1.00 24.51 O ATOM 468 CB HIS A 32 6.574 -0.697 9.984 1.00 41.10 C ATOM 469 CG HIS A 32 7.168 -1.374 8.787 1.00 32.02 C ATOM 470 ND1 HIS A 32 7.625 -2.675 8.808 1.00 4.42 N ATOM 471 CD2 HIS A 32 7.376 -0.924 7.528 1.00 40.22 C ATOM 472 CE1 HIS A 32 8.091 -2.995 7.614 1.00 10.41 C ATOM 473 NE2 HIS A 32 7.951 -1.950 6.819 1.00 51.55 N ATOM 0 H HIS A 32 4.978 -2.477 8.829 1.00 3.21 H new ATOM 0 HA HIS A 32 4.710 -0.524 11.035 1.00 52.22 H new ATOM 0 HB2 HIS A 32 6.889 0.346 9.995 1.00 41.10 H new ATOM 0 HB3 HIS A 32 6.972 -1.160 10.887 1.00 41.10 H new ATOM 0 HD2 HIS A 32 7.135 0.059 7.151 1.00 40.22 H new ATOM 0 HE1 HIS A 32 8.514 -3.949 7.336 1.00 10.41 H new ATOM 0 HE2 HIS A 32 8.225 -1.911 5.837 1.00 51.55 H new ATOM 481 N GLY A 33 4.281 1.500 9.563 1.00 73.35 N ATOM 482 CA GLY A 33 3.728 2.559 8.739 1.00 41.10 C ATOM 483 C GLY A 33 2.486 3.179 9.348 1.00 4.32 C ATOM 484 O GLY A 33 1.576 2.471 9.776 1.00 22.12 O ATOM 0 H GLY A 33 4.509 1.775 10.518 1.00 73.35 H new ATOM 0 HA2 GLY A 33 4.482 3.332 8.593 1.00 41.10 H new ATOM 0 HA3 GLY A 33 3.485 2.160 7.754 1.00 41.10 H new ATOM 488 N GLY A 34 2.449 4.508 9.389 1.00 23.13 N ATOM 489 CA GLY A 34 1.306 5.201 9.954 1.00 23.14 C ATOM 490 C GLY A 34 -0.007 4.735 9.359 1.00 72.35 C ATOM 491 O GLY A 34 -1.037 4.730 10.034 1.00 61.52 O ATOM 0 H GLY A 34 3.190 5.116 9.041 1.00 23.13 H new ATOM 0 HA2 GLY A 34 1.288 5.046 11.033 1.00 23.14 H new ATOM 0 HA3 GLY A 34 1.416 6.273 9.788 1.00 23.14 H new ATOM 495 N CYS A 35 0.027 4.343 8.089 1.00 13.21 N ATOM 496 CA CYS A 35 -1.170 3.875 7.401 1.00 40.15 C ATOM 497 C CYS A 35 -1.602 2.510 7.928 1.00 63.44 C ATOM 498 O CYS A 35 -2.791 2.248 8.103 1.00 54.41 O ATOM 499 CB CYS A 35 -0.919 3.796 5.893 1.00 4.05 C ATOM 500 SG CYS A 35 -1.716 5.125 4.936 1.00 73.41 S ATOM 0 H CYS A 35 0.871 4.340 7.516 1.00 13.21 H new ATOM 0 HA CYS A 35 -1.971 4.589 7.592 1.00 40.15 H new ATOM 0 HB2 CYS A 35 0.155 3.827 5.712 1.00 4.05 H new ATOM 0 HB3 CYS A 35 -1.276 2.834 5.526 1.00 4.05 H new ATOM 505 N ALA A 36 -0.626 1.643 8.178 1.00 30.15 N ATOM 506 CA ALA A 36 -0.904 0.306 8.687 1.00 33.35 C ATOM 507 C ALA A 36 -1.438 0.362 10.115 1.00 64.40 C ATOM 508 O ALA A 36 -2.331 -0.402 10.485 1.00 5.35 O ATOM 509 CB ALA A 36 0.349 -0.555 8.624 1.00 50.35 C ATOM 0 H ALA A 36 0.364 1.843 8.036 1.00 30.15 H new ATOM 0 HA ALA A 36 -1.672 -0.143 8.057 1.00 33.35 H new ATOM 0 HB1 ALA A 36 0.126 -1.551 9.007 1.00 50.35 H new ATOM 0 HB2 ALA A 36 0.686 -0.631 7.590 1.00 50.35 H new ATOM 0 HB3 ALA A 36 1.134 -0.101 9.229 1.00 50.35 H new ATOM 515 N LEU A 37 -0.885 1.269 10.913 1.00 60.32 N ATOM 516 CA LEU A 37 -1.305 1.424 12.301 1.00 21.12 C ATOM 517 C LEU A 37 -2.624 2.185 12.389 1.00 31.53 C ATOM 518 O LEU A 37 -3.534 1.787 13.117 1.00 70.22 O ATOM 519 CB LEU A 37 -0.227 2.156 13.102 1.00 64.10 C ATOM 520 CG LEU A 37 -0.315 2.025 14.623 1.00 60.11 C ATOM 521 CD1 LEU A 37 -0.263 0.562 15.037 1.00 52.44 C ATOM 522 CD2 LEU A 37 0.804 2.810 15.292 1.00 52.22 C ATOM 0 H LEU A 37 -0.145 1.908 10.623 1.00 60.32 H new ATOM 0 HA LEU A 37 -1.451 0.430 12.724 1.00 21.12 H new ATOM 0 HB2 LEU A 37 0.748 1.788 12.782 1.00 64.10 H new ATOM 0 HB3 LEU A 37 -0.268 3.215 12.846 1.00 64.10 H new ATOM 0 HG LEU A 37 -1.269 2.440 14.949 1.00 60.11 H new ATOM 0 HD11 LEU A 37 -0.327 0.489 16.123 1.00 52.44 H new ATOM 0 HD12 LEU A 37 -1.099 0.027 14.587 1.00 52.44 H new ATOM 0 HD13 LEU A 37 0.674 0.121 14.698 1.00 52.44 H new ATOM 0 HD21 LEU A 37 0.725 2.705 16.374 1.00 52.22 H new ATOM 0 HD22 LEU A 37 1.768 2.425 14.959 1.00 52.22 H new ATOM 0 HD23 LEU A 37 0.721 3.863 15.023 1.00 52.22 H new ATOM 534 N SER A 38 -2.721 3.279 11.642 1.00 11.40 N ATOM 535 CA SER A 38 -3.929 4.097 11.637 1.00 64.12 C ATOM 536 C SER A 38 -5.164 3.240 11.378 1.00 62.32 C ATOM 537 O SER A 38 -6.138 3.290 12.129 1.00 52.23 O ATOM 538 CB SER A 38 -3.823 5.193 10.575 1.00 10.42 C ATOM 539 OG SER A 38 -5.102 5.707 10.243 1.00 25.33 O ATOM 0 H SER A 38 -1.978 3.620 11.032 1.00 11.40 H new ATOM 0 HA SER A 38 -4.029 4.560 12.619 1.00 64.12 H new ATOM 0 HB2 SER A 38 -3.188 5.999 10.942 1.00 10.42 H new ATOM 0 HB3 SER A 38 -3.345 4.792 9.681 1.00 10.42 H new ATOM 0 HG SER A 38 -5.007 6.407 9.564 1.00 25.33 H new ATOM 545 N LYS A 39 -5.116 2.452 10.309 1.00 40.24 N ATOM 546 CA LYS A 39 -6.229 1.582 9.948 1.00 21.35 C ATOM 547 C LYS A 39 -6.403 0.468 10.976 1.00 15.33 C ATOM 548 O LYS A 39 -7.509 0.225 11.460 1.00 32.31 O ATOM 549 CB LYS A 39 -6.003 0.978 8.560 1.00 4.25 C ATOM 550 CG LYS A 39 -5.850 2.017 7.463 1.00 1.00 C ATOM 551 CD LYS A 39 -5.550 1.371 6.121 1.00 24.51 C ATOM 552 CE LYS A 39 -4.182 1.783 5.597 1.00 34.44 C ATOM 553 NZ LYS A 39 -4.085 1.627 4.120 1.00 44.44 N ATOM 0 H LYS A 39 -4.317 2.398 9.677 1.00 40.24 H new ATOM 0 HA LYS A 39 -7.138 2.184 9.932 1.00 21.35 H new ATOM 0 HB2 LYS A 39 -5.110 0.354 8.585 1.00 4.25 H new ATOM 0 HB3 LYS A 39 -6.841 0.325 8.316 1.00 4.25 H new ATOM 0 HG2 LYS A 39 -6.764 2.606 7.388 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -5.047 2.707 7.723 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -5.591 0.286 6.221 1.00 24.51 H new ATOM 0 HD3 LYS A 39 -6.317 1.654 5.400 1.00 24.51 H new ATOM 0 HE2 LYS A 39 -3.987 2.821 5.866 1.00 34.44 H new ATOM 0 HE3 LYS A 39 -3.412 1.179 6.077 1.00 34.44 H new ATOM 0 HZ1 LYS A 39 -3.136 1.283 3.869 1.00 44.44 H new ATOM 0 HZ2 LYS A 39 -4.798 0.943 3.796 1.00 44.44 H new ATOM 0 HZ3 LYS A 39 -4.252 2.546 3.662 1.00 44.44 H new ATOM 567 N TYR A 40 -5.306 -0.203 11.306 1.00 21.23 N ATOM 568 CA TYR A 40 -5.338 -1.291 12.276 1.00 33.43 C ATOM 569 C TYR A 40 -5.955 -0.829 13.593 1.00 71.30 C ATOM 570 O TYR A 40 -6.547 -1.621 14.327 1.00 10.11 O ATOM 571 CB TYR A 40 -3.926 -1.826 12.521 1.00 34.25 C ATOM 572 CG TYR A 40 -3.482 -2.853 11.504 1.00 55.53 C ATOM 573 CD1 TYR A 40 -3.962 -2.819 10.200 1.00 70.10 C ATOM 574 CD2 TYR A 40 -2.585 -3.856 11.846 1.00 64.02 C ATOM 575 CE1 TYR A 40 -3.560 -3.755 9.267 1.00 61.12 C ATOM 576 CE2 TYR A 40 -2.176 -4.795 10.919 1.00 62.11 C ATOM 577 CZ TYR A 40 -2.666 -4.741 9.631 1.00 53.31 C ATOM 578 OH TYR A 40 -2.263 -5.675 8.705 1.00 24.20 O ATOM 0 H TYR A 40 -4.383 -0.013 10.916 1.00 21.23 H new ATOM 0 HA TYR A 40 -5.956 -2.090 11.867 1.00 33.43 H new ATOM 0 HB2 TYR A 40 -3.224 -0.992 12.513 1.00 34.25 H new ATOM 0 HB3 TYR A 40 -3.882 -2.270 13.516 1.00 34.25 H new ATOM 0 HD1 TYR A 40 -4.661 -2.048 9.911 1.00 70.10 H new ATOM 0 HD2 TYR A 40 -2.200 -3.903 12.854 1.00 64.02 H new ATOM 0 HE1 TYR A 40 -3.943 -3.715 8.258 1.00 61.12 H new ATOM 0 HE2 TYR A 40 -1.476 -5.567 11.201 1.00 62.11 H new ATOM 0 HH TYR A 40 -1.632 -6.298 9.122 1.00 24.20 H new ATOM 588 N LYS A 41 -5.812 0.459 13.886 1.00 74.14 N ATOM 589 CA LYS A 41 -6.356 1.030 15.112 1.00 1.20 C ATOM 590 C LYS A 41 -7.820 1.417 14.930 1.00 72.31 C ATOM 591 O LYS A 41 -8.582 1.476 15.896 1.00 71.45 O ATOM 592 CB LYS A 41 -5.542 2.256 15.532 1.00 13.31 C ATOM 593 CG LYS A 41 -4.389 1.930 16.465 1.00 44.32 C ATOM 594 CD LYS A 41 -3.770 3.190 17.047 1.00 24.35 C ATOM 595 CE LYS A 41 -4.541 3.678 18.264 1.00 41.51 C ATOM 596 NZ LYS A 41 -5.310 4.920 17.971 1.00 24.13 N ATOM 0 H LYS A 41 -5.323 1.128 13.290 1.00 74.14 H new ATOM 0 HA LYS A 41 -6.293 0.274 15.894 1.00 1.20 H new ATOM 0 HB2 LYS A 41 -5.150 2.744 14.640 1.00 13.31 H new ATOM 0 HB3 LYS A 41 -6.204 2.971 16.022 1.00 13.31 H new ATOM 0 HG2 LYS A 41 -4.743 1.291 17.273 1.00 44.32 H new ATOM 0 HG3 LYS A 41 -3.629 1.367 15.923 1.00 44.32 H new ATOM 0 HD2 LYS A 41 -2.735 2.993 17.326 1.00 24.35 H new ATOM 0 HD3 LYS A 41 -3.753 3.972 16.288 1.00 24.35 H new ATOM 0 HE2 LYS A 41 -5.225 2.898 18.598 1.00 41.51 H new ATOM 0 HE3 LYS A 41 -3.847 3.865 19.083 1.00 41.51 H new ATOM 0 HZ1 LYS A 41 -6.033 5.062 18.705 1.00 24.13 H new ATOM 0 HZ2 LYS A 41 -4.663 5.734 17.960 1.00 24.13 H new ATOM 0 HZ3 LYS A 41 -5.772 4.832 17.043 1.00 24.13 H new ATOM 610 N CYS A 42 -8.208 1.678 13.686 1.00 32.01 N ATOM 611 CA CYS A 42 -9.581 2.058 13.377 1.00 73.33 C ATOM 612 C CYS A 42 -10.483 0.829 13.306 1.00 21.52 C ATOM 613 O CYS A 42 -11.594 0.831 13.836 1.00 62.04 O ATOM 614 CB CYS A 42 -9.635 2.820 12.051 1.00 13.13 C ATOM 615 SG CYS A 42 -10.944 2.251 10.919 1.00 13.32 S ATOM 0 H CYS A 42 -7.590 1.633 12.875 1.00 32.01 H new ATOM 0 HA CYS A 42 -9.941 2.706 14.176 1.00 73.33 H new ATOM 0 HB2 CYS A 42 -9.785 3.879 12.259 1.00 13.13 H new ATOM 0 HB3 CYS A 42 -8.671 2.726 11.551 1.00 13.13 H new ATOM 620 N GLN A 43 -9.996 -0.219 12.649 1.00 5.01 N ATOM 621 CA GLN A 43 -10.757 -1.454 12.509 1.00 34.31 C ATOM 622 C GLN A 43 -11.168 -1.998 13.874 1.00 54.15 C ATOM 623 O GLN A 43 -12.302 -2.436 14.062 1.00 73.22 O ATOM 624 CB GLN A 43 -9.936 -2.502 11.756 1.00 74.14 C ATOM 625 CG GLN A 43 -8.482 -2.566 12.194 1.00 33.33 C ATOM 626 CD GLN A 43 -8.062 -3.959 12.619 1.00 62.50 C ATOM 627 OE1 GLN A 43 -8.444 -4.959 11.833 1.00 44.24 O flip ATOM 628 NE2 GLN A 43 -7.401 -4.136 13.643 1.00 71.02 N flip ATOM 0 H GLN A 43 -9.078 -0.237 12.205 1.00 5.01 H new ATOM 0 HA GLN A 43 -11.659 -1.232 11.939 1.00 34.31 H new ATOM 0 HB2 GLN A 43 -10.393 -3.481 11.899 1.00 74.14 H new ATOM 0 HB3 GLN A 43 -9.976 -2.284 10.689 1.00 74.14 H new ATOM 0 HG2 GLN A 43 -7.845 -2.232 11.375 1.00 33.33 H new ATOM 0 HG3 GLN A 43 -8.325 -1.875 13.022 1.00 33.33 H new ATOM 0 HE21 GLN A 43 -7.129 -3.339 14.218 1.00 71.02 H new ATOM 0 HE22 GLN A 43 -7.126 -5.080 13.916 1.00 71.02 H new ATOM 637 N ASN A 44 -10.238 -1.966 14.822 1.00 31.33 N ATOM 638 CA ASN A 44 -10.504 -2.457 16.170 1.00 63.03 C ATOM 639 C ASN A 44 -9.653 -1.715 17.196 1.00 14.24 C ATOM 640 O ASN A 44 -8.625 -2.208 17.660 1.00 1.41 O ATOM 641 CB ASN A 44 -10.226 -3.959 16.252 1.00 73.43 C ATOM 642 CG ASN A 44 -11.103 -4.761 15.309 1.00 22.42 C ATOM 643 OD1 ASN A 44 -12.326 -4.777 15.444 1.00 34.51 O ATOM 644 ND2 ASN A 44 -10.479 -5.432 14.348 1.00 22.40 N ATOM 0 H ASN A 44 -9.294 -1.606 14.683 1.00 31.33 H new ATOM 0 HA ASN A 44 -11.555 -2.276 16.395 1.00 63.03 H new ATOM 0 HB2 ASN A 44 -9.178 -4.145 16.016 1.00 73.43 H new ATOM 0 HB3 ASN A 44 -10.389 -4.301 17.274 1.00 73.43 H new ATOM 0 HD21 ASN A 44 -11.016 -5.990 13.684 1.00 22.40 H new ATOM 0 HD22 ASN A 44 -9.463 -5.390 14.274 1.00 22.40 H new ATOM 651 N PRO A 45 -10.092 -0.501 17.561 1.00 0.13 N ATOM 652 CA PRO A 45 -9.387 0.335 18.538 1.00 60.14 C ATOM 653 C PRO A 45 -9.472 -0.229 19.952 1.00 50.21 C ATOM 654 O PRO A 45 -8.706 0.161 20.832 1.00 30.43 O ATOM 655 CB PRO A 45 -10.120 1.676 18.451 1.00 31.15 C ATOM 656 CG PRO A 45 -11.484 1.331 17.962 1.00 52.20 C ATOM 657 CD PRO A 45 -11.310 0.149 17.049 1.00 31.12 C ATOM 0 HA PRO A 45 -8.320 0.402 18.323 1.00 60.14 H new ATOM 0 HB2 PRO A 45 -10.161 2.169 19.422 1.00 31.15 H new ATOM 0 HB3 PRO A 45 -9.616 2.359 17.768 1.00 31.15 H new ATOM 0 HG2 PRO A 45 -12.147 1.088 18.793 1.00 52.20 H new ATOM 0 HG3 PRO A 45 -11.932 2.171 17.432 1.00 52.20 H new ATOM 0 HD2 PRO A 45 -12.170 -0.520 17.089 1.00 31.12 H new ATOM 0 HD3 PRO A 45 -11.194 0.457 16.010 1.00 31.12 H new ATOM 665 N ASN A 46 -10.408 -1.148 20.162 1.00 34.23 N ATOM 666 CA ASN A 46 -10.593 -1.766 21.471 1.00 52.44 C ATOM 667 C ASN A 46 -9.800 -3.065 21.576 1.00 10.40 C ATOM 668 O ASN A 46 -9.545 -3.561 22.674 1.00 65.45 O ATOM 669 CB ASN A 46 -12.077 -2.039 21.724 1.00 71.04 C ATOM 670 CG ASN A 46 -12.583 -3.242 20.951 1.00 54.43 C ATOM 671 OD1 ASN A 46 -12.755 -3.184 19.733 1.00 3.40 O ATOM 672 ND2 ASN A 46 -12.826 -4.340 21.657 1.00 3.43 N ATOM 0 H ASN A 46 -11.050 -1.482 19.443 1.00 34.23 H new ATOM 0 HA ASN A 46 -10.224 -1.074 22.228 1.00 52.44 H new ATOM 0 HB2 ASN A 46 -12.237 -2.202 22.790 1.00 71.04 H new ATOM 0 HB3 ASN A 46 -12.658 -1.160 21.445 1.00 71.04 H new ATOM 0 HD21 ASN A 46 -13.169 -5.180 21.191 1.00 3.43 H new ATOM 0 HD22 ASN A 46 -12.669 -4.343 22.665 1.00 3.43 H new ATOM 679 N HIS A 47 -9.412 -3.610 20.427 1.00 14.13 N ATOM 680 CA HIS A 47 -8.647 -4.851 20.390 1.00 2.20 C ATOM 681 C HIS A 47 -7.385 -4.737 21.240 1.00 12.43 C ATOM 682 O HIS A 47 -6.991 -3.641 21.637 1.00 2.31 O ATOM 683 CB HIS A 47 -8.275 -5.202 18.949 1.00 22.22 C ATOM 684 CG HIS A 47 -8.775 -6.544 18.512 1.00 72.33 C ATOM 685 ND1 HIS A 47 -9.105 -6.835 17.205 1.00 53.02 N ATOM 686 CD2 HIS A 47 -9.000 -7.678 19.216 1.00 63.20 C ATOM 687 CE1 HIS A 47 -9.513 -8.089 17.124 1.00 22.04 C ATOM 688 NE2 HIS A 47 -9.458 -8.623 18.331 1.00 23.22 N ATOM 0 H HIS A 47 -9.615 -3.212 19.510 1.00 14.13 H new ATOM 0 HA HIS A 47 -9.270 -5.646 20.801 1.00 2.20 H new ATOM 0 HB2 HIS A 47 -8.677 -4.439 18.282 1.00 22.22 H new ATOM 0 HB3 HIS A 47 -7.190 -5.176 18.846 1.00 22.22 H new ATOM 0 HD2 HIS A 47 -8.848 -7.814 20.276 1.00 63.20 H new ATOM 0 HE1 HIS A 47 -9.836 -8.592 16.224 1.00 22.04 H new ATOM 0 HE2 HIS A 47 -9.714 -9.582 18.567 1.00 23.22 H new ATOM 696 N GLU A 48 -6.758 -5.876 21.516 1.00 10.12 N ATOM 697 CA GLU A 48 -5.542 -5.902 22.321 1.00 72.31 C ATOM 698 C GLU A 48 -4.305 -5.731 21.444 1.00 74.14 C ATOM 699 O GLU A 48 -3.889 -6.658 20.749 1.00 73.51 O ATOM 700 CB GLU A 48 -5.449 -7.215 23.102 1.00 54.12 C ATOM 701 CG GLU A 48 -4.594 -7.119 24.354 1.00 64.04 C ATOM 702 CD GLU A 48 -4.503 -8.436 25.101 1.00 51.44 C ATOM 703 OE1 GLU A 48 -5.532 -8.876 25.655 1.00 4.42 O ATOM 704 OE2 GLU A 48 -3.403 -9.026 25.130 1.00 42.20 O ATOM 0 H GLU A 48 -7.071 -6.792 21.195 1.00 10.12 H new ATOM 0 HA GLU A 48 -5.585 -5.071 23.025 1.00 72.31 H new ATOM 0 HB2 GLU A 48 -6.453 -7.534 23.382 1.00 54.12 H new ATOM 0 HB3 GLU A 48 -5.039 -7.987 22.451 1.00 54.12 H new ATOM 0 HG2 GLU A 48 -3.591 -6.791 24.080 1.00 64.04 H new ATOM 0 HG3 GLU A 48 -5.009 -6.358 25.015 1.00 64.04 H new ATOM 711 N LYS A 49 -3.722 -4.538 21.480 1.00 0.13 N ATOM 712 CA LYS A 49 -2.532 -4.243 20.690 1.00 15.34 C ATOM 713 C LYS A 49 -1.372 -5.145 21.097 1.00 63.12 C ATOM 714 O LYS A 49 -0.770 -4.961 22.156 1.00 42.35 O ATOM 715 CB LYS A 49 -2.134 -2.775 20.859 1.00 14.32 C ATOM 716 CG LYS A 49 -0.941 -2.367 20.013 1.00 52.24 C ATOM 717 CD LYS A 49 -0.405 -1.006 20.423 1.00 11.34 C ATOM 718 CE LYS A 49 -0.646 0.038 19.343 1.00 33.43 C ATOM 719 NZ LYS A 49 -1.875 0.836 19.608 1.00 52.10 N ATOM 0 H LYS A 49 -4.054 -3.759 22.048 1.00 0.13 H new ATOM 0 HA LYS A 49 -2.766 -4.432 19.642 1.00 15.34 H new ATOM 0 HB2 LYS A 49 -2.985 -2.145 20.600 1.00 14.32 H new ATOM 0 HB3 LYS A 49 -1.906 -2.588 21.908 1.00 14.32 H new ATOM 0 HG2 LYS A 49 -0.153 -3.114 20.110 1.00 52.24 H new ATOM 0 HG3 LYS A 49 -1.230 -2.344 18.962 1.00 52.24 H new ATOM 0 HD2 LYS A 49 -0.884 -0.689 21.350 1.00 11.34 H new ATOM 0 HD3 LYS A 49 0.663 -1.081 20.626 1.00 11.34 H new ATOM 0 HE2 LYS A 49 0.214 0.705 19.284 1.00 33.43 H new ATOM 0 HE3 LYS A 49 -0.735 -0.455 18.375 1.00 33.43 H new ATOM 0 HZ1 LYS A 49 -2.004 1.536 18.850 1.00 52.10 H new ATOM 0 HZ2 LYS A 49 -2.700 0.203 19.639 1.00 52.10 H new ATOM 0 HZ3 LYS A 49 -1.780 1.327 20.520 1.00 52.10 H new ATOM 733 N LEU A 50 -1.061 -6.120 20.249 1.00 14.32 N ATOM 734 CA LEU A 50 0.029 -7.050 20.519 1.00 21.34 C ATOM 735 C LEU A 50 1.375 -6.333 20.496 1.00 63.33 C ATOM 736 O LEU A 50 1.564 -5.370 19.754 1.00 62.31 O ATOM 737 CB LEU A 50 0.024 -8.184 19.493 1.00 63.31 C ATOM 738 CG LEU A 50 -0.876 -9.378 19.816 1.00 45.25 C ATOM 739 CD1 LEU A 50 -2.252 -9.192 19.195 1.00 25.11 C ATOM 740 CD2 LEU A 50 -0.240 -10.672 19.329 1.00 5.03 C ATOM 0 H LEU A 50 -1.549 -6.286 19.369 1.00 14.32 H new ATOM 0 HA LEU A 50 -0.121 -7.469 21.514 1.00 21.34 H new ATOM 0 HB2 LEU A 50 -0.281 -7.774 18.530 1.00 63.31 H new ATOM 0 HB3 LEU A 50 1.046 -8.546 19.376 1.00 63.31 H new ATOM 0 HG LEU A 50 -0.993 -9.439 20.898 1.00 45.25 H new ATOM 0 HD11 LEU A 50 -2.879 -10.051 19.435 1.00 25.11 H new ATOM 0 HD12 LEU A 50 -2.711 -8.286 19.591 1.00 25.11 H new ATOM 0 HD13 LEU A 50 -2.154 -9.106 18.113 1.00 25.11 H new ATOM 0 HD21 LEU A 50 -0.894 -11.511 19.567 1.00 5.03 H new ATOM 0 HD22 LEU A 50 -0.093 -10.622 18.250 1.00 5.03 H new ATOM 0 HD23 LEU A 50 0.723 -10.812 19.820 1.00 5.03 H new ATOM 752 N GLY A 51 2.309 -6.812 21.312 1.00 5.21 N ATOM 753 CA GLY A 51 3.627 -6.206 21.368 1.00 50.03 C ATOM 754 C GLY A 51 4.647 -7.099 22.046 1.00 44.52 C ATOM 755 O GLY A 51 4.539 -7.383 23.239 1.00 54.41 O ATOM 0 H GLY A 51 2.177 -7.609 21.935 1.00 5.21 H new ATOM 0 HA2 GLY A 51 3.963 -5.979 20.356 1.00 50.03 H new ATOM 0 HA3 GLY A 51 3.565 -5.258 21.903 1.00 50.03 H new ATOM 759 N TYR A 52 5.641 -7.543 21.284 1.00 34.32 N ATOM 760 CA TYR A 52 6.683 -8.413 21.818 1.00 54.43 C ATOM 761 C TYR A 52 6.075 -9.608 22.546 1.00 40.30 C ATOM 762 O TYR A 52 6.658 -10.135 23.495 1.00 55.54 O ATOM 763 CB TYR A 52 7.592 -7.631 22.768 1.00 55.35 C ATOM 764 CG TYR A 52 8.883 -8.346 23.095 1.00 12.45 C ATOM 765 CD1 TYR A 52 9.848 -8.561 22.120 1.00 71.44 C ATOM 766 CD2 TYR A 52 9.138 -8.804 24.382 1.00 62.40 C ATOM 767 CE1 TYR A 52 11.029 -9.215 22.415 1.00 54.33 C ATOM 768 CE2 TYR A 52 10.317 -9.458 24.687 1.00 51.54 C ATOM 769 CZ TYR A 52 11.259 -9.661 23.700 1.00 54.35 C ATOM 770 OH TYR A 52 12.434 -10.311 23.998 1.00 42.31 O ATOM 0 H TYR A 52 5.747 -7.315 20.295 1.00 34.32 H new ATOM 0 HA TYR A 52 7.276 -8.784 20.982 1.00 54.43 H new ATOM 0 HB2 TYR A 52 7.825 -6.664 22.321 1.00 55.35 H new ATOM 0 HB3 TYR A 52 7.052 -7.433 23.694 1.00 55.35 H new ATOM 0 HD1 TYR A 52 9.672 -8.211 21.113 1.00 71.44 H new ATOM 0 HD2 TYR A 52 8.403 -8.646 25.157 1.00 62.40 H new ATOM 0 HE1 TYR A 52 11.768 -9.376 21.644 1.00 54.33 H new ATOM 0 HE2 TYR A 52 10.500 -9.808 25.692 1.00 51.54 H new ATOM 0 HH TYR A 52 12.439 -10.559 24.946 1.00 42.31 H new ATOM 780 N THR A 53 4.899 -10.032 22.095 1.00 53.14 N ATOM 781 CA THR A 53 4.210 -11.164 22.702 1.00 42.13 C ATOM 782 C THR A 53 4.605 -12.473 22.028 1.00 74.12 C ATOM 783 O THR A 53 5.070 -12.481 20.888 1.00 41.43 O ATOM 784 CB THR A 53 2.681 -10.999 22.623 1.00 73.44 C ATOM 785 OG1 THR A 53 2.332 -9.613 22.710 1.00 71.32 O ATOM 786 CG2 THR A 53 1.995 -11.771 23.740 1.00 71.43 C ATOM 0 H THR A 53 4.403 -9.608 21.311 1.00 53.14 H new ATOM 0 HA THR A 53 4.511 -11.193 23.749 1.00 42.13 H new ATOM 0 HB THR A 53 2.344 -11.398 21.666 1.00 73.44 H new ATOM 0 HG1 THR A 53 1.358 -9.517 22.657 1.00 71.32 H new ATOM 0 HG21 THR A 53 0.916 -11.639 23.664 1.00 71.43 H new ATOM 0 HG22 THR A 53 2.238 -12.830 23.653 1.00 71.43 H new ATOM 0 HG23 THR A 53 2.339 -11.398 24.705 1.00 71.43 H new ATOM 794 N HIS A 54 4.415 -13.580 22.739 1.00 20.10 N ATOM 795 CA HIS A 54 4.750 -14.897 22.208 1.00 2.41 C ATOM 796 C HIS A 54 4.016 -15.156 20.896 1.00 62.30 C ATOM 797 O HIS A 54 4.436 -15.990 20.094 1.00 3.31 O ATOM 798 CB HIS A 54 4.401 -15.984 23.225 1.00 42.20 C ATOM 799 CG HIS A 54 5.494 -16.253 24.213 1.00 2.20 C ATOM 800 ND1 HIS A 54 6.810 -16.440 23.847 1.00 63.51 N ATOM 801 CD2 HIS A 54 5.461 -16.364 25.562 1.00 51.54 C ATOM 802 CE1 HIS A 54 7.539 -16.657 24.927 1.00 10.24 C ATOM 803 NE2 HIS A 54 6.744 -16.615 25.981 1.00 0.24 N ATOM 0 H HIS A 54 4.031 -13.591 23.684 1.00 20.10 H new ATOM 0 HA HIS A 54 5.822 -14.922 22.015 1.00 2.41 H new ATOM 0 HB2 HIS A 54 3.500 -15.690 23.763 1.00 42.20 H new ATOM 0 HB3 HIS A 54 4.168 -16.906 22.693 1.00 42.20 H new ATOM 0 HD2 HIS A 54 4.588 -16.272 26.191 1.00 51.54 H new ATOM 0 HE1 HIS A 54 8.604 -16.838 24.945 1.00 10.24 H new ATOM 0 HE2 HIS A 54 7.036 -16.748 26.949 1.00 0.24 H new ATOM 811 N GLU A 55 2.918 -14.437 20.685 1.00 31.44 N ATOM 812 CA GLU A 55 2.126 -14.592 19.471 1.00 34.32 C ATOM 813 C GLU A 55 2.771 -13.853 18.302 1.00 30.44 C ATOM 814 O GLU A 55 2.641 -14.261 17.148 1.00 52.54 O ATOM 815 CB GLU A 55 0.703 -14.073 19.694 1.00 64.40 C ATOM 816 CG GLU A 55 -0.183 -15.038 20.465 1.00 45.33 C ATOM 817 CD GLU A 55 -1.564 -15.176 19.854 1.00 3.23 C ATOM 818 OE1 GLU A 55 -1.692 -15.875 18.828 1.00 52.13 O ATOM 819 OE2 GLU A 55 -2.516 -14.584 20.404 1.00 34.32 O ATOM 0 H GLU A 55 2.557 -13.742 21.339 1.00 31.44 H new ATOM 0 HA GLU A 55 2.084 -15.654 19.228 1.00 34.32 H new ATOM 0 HB2 GLU A 55 0.751 -13.127 20.233 1.00 64.40 H new ATOM 0 HB3 GLU A 55 0.245 -13.866 18.727 1.00 64.40 H new ATOM 0 HG2 GLU A 55 0.295 -16.017 20.498 1.00 45.33 H new ATOM 0 HG3 GLU A 55 -0.278 -14.694 21.495 1.00 45.33 H new ATOM 826 N CYS A 56 3.467 -12.764 18.611 1.00 61.24 N ATOM 827 CA CYS A 56 4.133 -11.967 17.588 1.00 55.53 C ATOM 828 C CYS A 56 5.638 -12.213 17.600 1.00 5.32 C ATOM 829 O CYS A 56 6.426 -11.318 17.295 1.00 13.41 O ATOM 830 CB CYS A 56 3.846 -10.479 17.805 1.00 70.35 C ATOM 831 SG CYS A 56 3.217 -9.620 16.326 1.00 20.14 S ATOM 0 H CYS A 56 3.584 -12.413 19.562 1.00 61.24 H new ATOM 0 HA CYS A 56 3.742 -12.268 16.616 1.00 55.53 H new ATOM 0 HB2 CYS A 56 3.119 -10.374 18.610 1.00 70.35 H new ATOM 0 HB3 CYS A 56 4.761 -9.988 18.136 1.00 70.35 H new ATOM 836 N GLU A 57 6.030 -13.433 17.955 1.00 42.51 N ATOM 837 CA GLU A 57 7.441 -13.796 18.008 1.00 45.35 C ATOM 838 C GLU A 57 8.146 -13.431 16.704 1.00 41.00 C ATOM 839 O GLU A 57 9.337 -13.122 16.696 1.00 0.44 O ATOM 840 CB GLU A 57 7.596 -15.293 18.282 1.00 73.23 C ATOM 841 CG GLU A 57 8.385 -15.603 19.542 1.00 2.15 C ATOM 842 CD GLU A 57 8.088 -16.985 20.092 1.00 43.31 C ATOM 843 OE1 GLU A 57 6.895 -17.332 20.213 1.00 41.01 O ATOM 844 OE2 GLU A 57 9.050 -17.719 20.401 1.00 43.13 O ATOM 0 H GLU A 57 5.391 -14.186 18.210 1.00 42.51 H new ATOM 0 HA GLU A 57 7.903 -13.236 18.821 1.00 45.35 H new ATOM 0 HB2 GLU A 57 6.607 -15.743 18.363 1.00 73.23 H new ATOM 0 HB3 GLU A 57 8.090 -15.760 17.430 1.00 73.23 H new ATOM 0 HG2 GLU A 57 9.451 -15.523 19.328 1.00 2.15 H new ATOM 0 HG3 GLU A 57 8.156 -14.857 20.302 1.00 2.15 H new ATOM 851 N GLU A 58 7.401 -13.471 15.604 1.00 53.30 N ATOM 852 CA GLU A 58 7.954 -13.146 14.295 1.00 44.13 C ATOM 853 C GLU A 58 8.239 -11.651 14.180 1.00 24.12 C ATOM 854 O GLU A 58 9.234 -11.242 13.582 1.00 22.22 O ATOM 855 CB GLU A 58 6.991 -13.579 13.187 1.00 3.13 C ATOM 856 CG GLU A 58 6.841 -15.086 13.066 1.00 24.11 C ATOM 857 CD GLU A 58 6.310 -15.512 11.712 1.00 75.35 C ATOM 858 OE1 GLU A 58 6.921 -15.139 10.689 1.00 22.10 O ATOM 859 OE2 GLU A 58 5.281 -16.220 11.675 1.00 50.13 O ATOM 0 H GLU A 58 6.413 -13.725 15.593 1.00 53.30 H new ATOM 0 HA GLU A 58 8.893 -13.687 14.182 1.00 44.13 H new ATOM 0 HB2 GLU A 58 6.012 -13.139 13.376 1.00 3.13 H new ATOM 0 HB3 GLU A 58 7.342 -13.180 12.235 1.00 3.13 H new ATOM 0 HG2 GLU A 58 7.808 -15.559 13.238 1.00 24.11 H new ATOM 0 HG3 GLU A 58 6.168 -15.444 13.845 1.00 24.11 H new ATOM 866 N ALA A 59 7.358 -10.841 14.757 1.00 2.24 N ATOM 867 CA ALA A 59 7.515 -9.392 14.722 1.00 60.11 C ATOM 868 C ALA A 59 8.858 -8.971 15.309 1.00 14.44 C ATOM 869 O ALA A 59 9.401 -7.925 14.953 1.00 53.43 O ATOM 870 CB ALA A 59 6.374 -8.719 15.471 1.00 24.30 C ATOM 0 H ALA A 59 6.528 -11.163 15.254 1.00 2.24 H new ATOM 0 HA ALA A 59 7.488 -9.073 13.680 1.00 60.11 H new ATOM 0 HB1 ALA A 59 6.504 -7.637 15.437 1.00 24.30 H new ATOM 0 HB2 ALA A 59 5.425 -8.985 15.005 1.00 24.30 H new ATOM 0 HB3 ALA A 59 6.374 -9.052 16.509 1.00 24.30 H new ATOM 876 N ILE A 60 9.387 -9.790 16.211 1.00 20.32 N ATOM 877 CA ILE A 60 10.666 -9.502 16.847 1.00 4.32 C ATOM 878 C ILE A 60 11.743 -9.206 15.808 1.00 14.02 C ATOM 879 O ILE A 60 12.499 -8.244 15.938 1.00 3.51 O ATOM 880 CB ILE A 60 11.132 -10.673 17.733 1.00 54.32 C ATOM 881 CG1 ILE A 60 10.074 -10.991 18.792 1.00 63.10 C ATOM 882 CG2 ILE A 60 12.464 -10.344 18.389 1.00 2.40 C ATOM 883 CD1 ILE A 60 10.420 -12.188 19.650 1.00 10.11 C ATOM 0 H ILE A 60 8.949 -10.659 16.518 1.00 20.32 H new ATOM 0 HA ILE A 60 10.515 -8.622 17.472 1.00 4.32 H new ATOM 0 HB ILE A 60 11.267 -11.554 17.105 1.00 54.32 H new ATOM 0 HG12 ILE A 60 9.941 -10.120 19.434 1.00 63.10 H new ATOM 0 HG13 ILE A 60 9.119 -11.172 18.298 1.00 63.10 H new ATOM 0 HG21 ILE A 60 12.780 -11.181 19.012 1.00 2.40 H new ATOM 0 HG22 ILE A 60 13.214 -10.162 17.619 1.00 2.40 H new ATOM 0 HG23 ILE A 60 12.355 -9.453 19.007 1.00 2.40 H new ATOM 0 HD11 ILE A 60 9.626 -12.355 20.378 1.00 10.11 H new ATOM 0 HD12 ILE A 60 10.525 -13.070 19.018 1.00 10.11 H new ATOM 0 HD13 ILE A 60 11.359 -12.002 20.172 1.00 10.11 H new ATOM 895 N LYS A 61 11.805 -10.039 14.775 1.00 34.21 N ATOM 896 CA LYS A 61 12.786 -9.867 13.710 1.00 14.13 C ATOM 897 C LYS A 61 12.285 -8.875 12.665 1.00 64.11 C ATOM 898 O LYS A 61 13.067 -8.121 12.088 1.00 51.52 O ATOM 899 CB LYS A 61 13.091 -11.212 13.048 1.00 62.04 C ATOM 900 CG LYS A 61 11.853 -11.946 12.561 1.00 2.34 C ATOM 901 CD LYS A 61 12.217 -13.156 11.718 1.00 25.12 C ATOM 902 CE LYS A 61 11.900 -14.456 12.442 1.00 10.41 C ATOM 903 NZ LYS A 61 12.887 -15.524 12.122 1.00 34.11 N ATOM 0 H LYS A 61 11.187 -10.841 14.653 1.00 34.21 H new ATOM 0 HA LYS A 61 13.701 -9.471 14.152 1.00 14.13 H new ATOM 0 HB2 LYS A 61 13.761 -11.048 12.204 1.00 62.04 H new ATOM 0 HB3 LYS A 61 13.622 -11.845 13.759 1.00 62.04 H new ATOM 0 HG2 LYS A 61 11.257 -12.264 13.417 1.00 2.34 H new ATOM 0 HG3 LYS A 61 11.233 -11.267 11.976 1.00 2.34 H new ATOM 0 HD2 LYS A 61 11.671 -13.121 10.775 1.00 25.12 H new ATOM 0 HD3 LYS A 61 13.279 -13.124 11.473 1.00 25.12 H new ATOM 0 HE2 LYS A 61 11.891 -14.280 13.518 1.00 10.41 H new ATOM 0 HE3 LYS A 61 10.900 -14.791 12.166 1.00 10.41 H new ATOM 0 HZ1 LYS A 61 12.636 -16.393 12.635 1.00 34.11 H new ATOM 0 HZ2 LYS A 61 12.877 -15.710 11.099 1.00 34.11 H new ATOM 0 HZ3 LYS A 61 13.838 -15.215 12.409 1.00 34.11 H new ATOM 917 N ASN A 62 10.978 -8.882 12.427 1.00 13.25 N ATOM 918 CA ASN A 62 10.373 -7.982 11.452 1.00 4.30 C ATOM 919 C ASN A 62 10.614 -6.524 11.834 1.00 33.45 C ATOM 920 O ASN A 62 10.854 -5.678 10.974 1.00 11.12 O ATOM 921 CB ASN A 62 8.871 -8.250 11.341 1.00 22.41 C ATOM 922 CG ASN A 62 8.309 -7.841 9.994 1.00 55.03 C ATOM 923 OD1 ASN A 62 8.495 -6.708 9.549 1.00 32.21 O ATOM 924 ND2 ASN A 62 7.615 -8.764 9.337 1.00 4.10 N ATOM 0 H ASN A 62 10.317 -9.501 12.896 1.00 13.25 H new ATOM 0 HA ASN A 62 10.840 -8.168 10.485 1.00 4.30 H new ATOM 0 HB2 ASN A 62 8.681 -9.311 11.504 1.00 22.41 H new ATOM 0 HB3 ASN A 62 8.349 -7.708 12.129 1.00 22.41 H new ATOM 0 HD21 ASN A 62 7.212 -8.546 8.426 1.00 4.10 H new ATOM 0 HD22 ASN A 62 7.486 -9.690 9.744 1.00 4.10 H new ATOM 931 N ALA A 63 10.548 -6.240 13.131 1.00 72.10 N ATOM 932 CA ALA A 63 10.761 -4.886 13.628 1.00 72.50 C ATOM 933 C ALA A 63 12.245 -4.606 13.838 1.00 31.02 C ATOM 934 O ALA A 63 13.062 -5.518 13.964 1.00 60.43 O ATOM 935 CB ALA A 63 9.993 -4.673 14.924 1.00 74.01 C ATOM 0 H ALA A 63 10.349 -6.929 13.856 1.00 72.10 H new ATOM 0 HA ALA A 63 10.389 -4.187 12.879 1.00 72.50 H new ATOM 0 HB1 ALA A 63 10.161 -3.658 15.284 1.00 74.01 H new ATOM 0 HB2 ALA A 63 8.928 -4.823 14.745 1.00 74.01 H new ATOM 0 HB3 ALA A 63 10.339 -5.385 15.673 1.00 74.01 H new ATOM 941 N PRO A 64 12.604 -3.314 13.877 1.00 21.32 N ATOM 942 CA PRO A 64 13.992 -2.884 14.072 1.00 71.20 C ATOM 943 C PRO A 64 14.494 -3.168 15.484 1.00 40.24 C ATOM 944 O PRO A 64 13.733 -3.097 16.449 1.00 63.51 O ATOM 945 CB PRO A 64 13.935 -1.376 13.818 1.00 53.22 C ATOM 946 CG PRO A 64 12.528 -0.993 14.124 1.00 20.05 C ATOM 947 CD PRO A 64 11.683 -2.174 13.735 1.00 61.23 C ATOM 0 HA PRO A 64 14.680 -3.415 13.414 1.00 71.20 H new ATOM 0 HB2 PRO A 64 14.639 -0.840 14.455 1.00 53.22 H new ATOM 0 HB3 PRO A 64 14.195 -1.138 12.786 1.00 53.22 H new ATOM 0 HG2 PRO A 64 12.409 -0.759 15.182 1.00 20.05 H new ATOM 0 HG3 PRO A 64 12.236 -0.103 13.566 1.00 20.05 H new ATOM 0 HD2 PRO A 64 10.813 -2.277 14.384 1.00 61.23 H new ATOM 0 HD3 PRO A 64 11.311 -2.083 12.715 1.00 61.23 H new ATOM 955 N ARG A 65 15.779 -3.488 15.596 1.00 10.15 N ATOM 956 CA ARG A 65 16.382 -3.783 16.891 1.00 40.24 C ATOM 957 C ARG A 65 17.438 -2.741 17.248 1.00 11.14 C ATOM 958 O ARG A 65 18.622 -2.892 16.946 1.00 52.21 O ATOM 959 CB ARG A 65 17.010 -5.178 16.879 1.00 41.34 C ATOM 960 CG ARG A 65 16.058 -6.270 16.420 1.00 30.35 C ATOM 961 CD ARG A 65 16.591 -7.653 16.762 1.00 0.10 C ATOM 962 NE ARG A 65 16.301 -8.626 15.712 1.00 21.14 N ATOM 963 CZ ARG A 65 16.906 -8.634 14.530 1.00 51.53 C ATOM 964 NH1 ARG A 65 17.829 -7.725 14.248 1.00 5.10 N ATOM 965 NH2 ARG A 65 16.588 -9.552 13.626 1.00 14.41 N ATOM 0 H ARG A 65 16.422 -3.550 14.807 1.00 10.15 H new ATOM 0 HA ARG A 65 15.596 -3.753 17.646 1.00 40.24 H new ATOM 0 HB2 ARG A 65 17.882 -5.169 16.225 1.00 41.34 H new ATOM 0 HB3 ARG A 65 17.366 -5.416 17.881 1.00 41.34 H new ATOM 0 HG2 ARG A 65 15.085 -6.127 16.890 1.00 30.35 H new ATOM 0 HG3 ARG A 65 15.906 -6.193 15.343 1.00 30.35 H new ATOM 0 HD2 ARG A 65 17.668 -7.598 16.918 1.00 0.10 H new ATOM 0 HD3 ARG A 65 16.150 -7.990 17.700 1.00 0.10 H new ATOM 0 HE ARG A 65 15.595 -9.339 15.897 1.00 21.14 H new ATOM 0 HH11 ARG A 65 18.076 -7.017 14.940 1.00 5.10 H new ATOM 0 HH12 ARG A 65 18.292 -7.733 13.339 1.00 5.10 H new ATOM 0 HH21 ARG A 65 15.878 -10.253 13.839 1.00 14.41 H new ATOM 0 HH22 ARG A 65 17.054 -9.557 12.718 1.00 14.41 H new ATOM 979 N PRO A 66 17.001 -1.658 17.908 1.00 41.42 N ATOM 980 CA PRO A 66 17.892 -0.570 18.321 1.00 4.40 C ATOM 981 C PRO A 66 18.840 -0.989 19.440 1.00 74.52 C ATOM 982 O PRO A 66 18.942 -2.171 19.769 1.00 60.34 O ATOM 983 CB PRO A 66 16.927 0.511 18.815 1.00 44.23 C ATOM 984 CG PRO A 66 15.705 -0.233 19.229 1.00 1.20 C ATOM 985 CD PRO A 66 15.604 -1.412 18.301 1.00 15.21 C ATOM 0 HA PRO A 66 18.540 -0.243 17.507 1.00 4.40 H new ATOM 0 HB2 PRO A 66 17.352 1.070 19.649 1.00 44.23 H new ATOM 0 HB3 PRO A 66 16.704 1.232 18.029 1.00 44.23 H new ATOM 0 HG2 PRO A 66 15.779 -0.558 20.267 1.00 1.20 H new ATOM 0 HG3 PRO A 66 14.820 0.399 19.155 1.00 1.20 H new ATOM 0 HD2 PRO A 66 15.168 -2.278 18.798 1.00 15.21 H new ATOM 0 HD3 PRO A 66 14.977 -1.191 17.437 1.00 15.21 H new TER 993 PRO A 66