USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 135 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 68 HIS :FLIP no HD1:sc= -20.7! C(o=-40!,f=-32!) USER MOD Set 1.2: A 71 GLN :FLIP amide:sc= -11.3! C(o=-34!,f=-32!) USER MOD Set 2.1: A 24 TYR OH : rot -129:sc= -4.21! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 157:sc= -1.09 (180deg=-2.32!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 158:sc= -7.68! (180deg=-9.04!) USER MOD Set 3.1: A 5 THR OG1 : rot -82:sc= -8.32! USER MOD Set 3.2: A 64 LYS NZ :NH3+ -131:sc= 0.655! (180deg=0.707) USER MOD Single : A 4 HIS : no HE2:sc= -7.44! C(o=-7.4!,f=-7.4!) USER MOD Single : A 6 THR OG1 : rot 170:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 9:sc= 0.927 USER MOD Single : A 15 THR OG1 : rot -87:sc= 1.2 USER MOD Single : A 27 MET CE :methyl -151:sc= -0.415 (180deg=-1.78!) USER MOD Single : A 34 SER OG : rot 30:sc= 0.441 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -140:sc= -13.8! (180deg=-17.1!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 90:sc= -0.53 USER MOD Single : A 58 THR OG1 : rot -120:sc= 0.861 USER MOD Single : A 61 SER OG : rot 59:sc= 0.0146 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 ASN :FLIP amide:sc= -15.1! C(o=-16!,f=-15!) USER MOD Single : A 70 LYS NZ :NH3+ 150:sc= -3.67! (180deg=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.791 11.710 -4.817 1.00 0.00 N ATOM 13 CA VAL A 2 4.318 10.424 -5.226 1.00 0.00 C ATOM 14 C VAL A 2 3.138 9.522 -5.553 1.00 0.00 C ATOM 15 O VAL A 2 2.477 9.804 -6.501 1.00 0.00 O ATOM 16 CB VAL A 2 5.090 9.762 -4.117 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.653 8.566 -4.895 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.825 10.695 -3.142 1.00 0.00 C ATOM 0 HA VAL A 2 4.981 10.578 -6.077 1.00 0.00 H new ATOM 0 HB VAL A 2 4.603 9.370 -3.224 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.260 7.952 -4.230 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.831 7.969 -5.290 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.269 8.926 -5.720 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.343 10.100 -2.390 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.549 11.297 -3.691 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.105 11.351 -2.653 1.00 0.00 H new ATOM 20 N CYS A 3 2.928 8.466 -4.772 1.00 0.00 N ATOM 21 CA CYS A 3 2.000 7.418 -5.053 1.00 0.00 C ATOM 22 C CYS A 3 0.660 8.055 -4.904 1.00 0.00 C ATOM 23 O CYS A 3 0.472 8.852 -4.014 1.00 0.00 O ATOM 24 CB CYS A 3 2.210 6.444 -3.945 1.00 0.00 C ATOM 25 SG CYS A 3 1.921 6.888 -2.207 1.00 0.00 S ATOM 0 H CYS A 3 3.429 8.328 -3.894 1.00 0.00 H new ATOM 0 HA CYS A 3 2.101 6.942 -6.028 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.577 5.583 -4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.244 6.105 -4.015 1.00 0.00 H new ATOM 27 N HIS A 4 -0.254 7.585 -5.694 1.00 0.00 N ATOM 28 CA HIS A 4 -1.587 8.165 -5.716 1.00 0.00 C ATOM 29 C HIS A 4 -2.651 7.073 -5.603 1.00 0.00 C ATOM 30 O HIS A 4 -3.478 6.917 -6.464 1.00 0.00 O ATOM 31 CB HIS A 4 -1.792 8.992 -6.994 1.00 0.00 C ATOM 32 CG HIS A 4 -0.874 10.203 -7.121 1.00 0.00 C ATOM 33 ND1 HIS A 4 0.161 10.269 -7.939 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.967 11.385 -6.528 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.697 11.481 -7.841 1.00 0.00 C ATOM 36 NE2 HIS A 4 0.002 12.180 -6.954 1.00 0.00 N ATOM 0 H HIS A 4 -0.116 6.804 -6.335 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.688 8.829 -4.858 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.640 8.345 -7.858 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.827 9.332 -7.029 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.493 9.517 -8.543 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.721 11.659 -5.805 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.555 11.837 -8.392 1.00 0.00 H new ATOM 39 N THR A 5 -2.521 6.271 -4.520 1.00 0.00 N ATOM 40 CA THR A 5 -3.446 5.169 -4.257 1.00 0.00 C ATOM 41 C THR A 5 -3.774 5.067 -2.724 1.00 0.00 C ATOM 42 O THR A 5 -4.635 5.845 -2.336 1.00 0.00 O ATOM 43 CB THR A 5 -2.976 3.780 -4.487 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.198 3.372 -5.784 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.209 2.867 -4.341 1.00 0.00 C ATOM 0 H THR A 5 -1.784 6.375 -3.823 1.00 0.00 H new ATOM 0 HA THR A 5 -4.245 5.436 -4.949 1.00 0.00 H new ATOM 0 HB THR A 5 -2.018 3.745 -3.968 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.125 3.069 -5.878 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.915 1.830 -4.502 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.625 2.975 -3.339 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.960 3.150 -5.078 1.00 0.00 H new ATOM 48 N THR A 6 -3.250 4.047 -2.149 1.00 0.00 N ATOM 49 CA THR A 6 -3.703 3.700 -0.730 1.00 0.00 C ATOM 50 C THR A 6 -2.613 4.516 -0.072 1.00 0.00 C ATOM 51 O THR A 6 -2.309 5.629 -0.567 1.00 0.00 O ATOM 52 CB THR A 6 -3.721 2.196 -0.440 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.378 1.288 -1.312 1.00 0.00 O ATOM 54 CG2 THR A 6 -3.956 1.766 1.007 1.00 0.00 C ATOM 0 H THR A 6 -2.545 3.432 -2.556 1.00 0.00 H new ATOM 0 HA THR A 6 -4.725 3.919 -0.422 1.00 0.00 H new ATOM 0 HB THR A 6 -2.666 2.090 -0.691 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.151 0.369 -1.059 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.944 0.678 1.070 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.169 2.174 1.640 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.923 2.138 1.345 1.00 0.00 H new ATOM 57 N ALA A 7 -2.253 4.128 1.127 1.00 0.00 N ATOM 58 CA ALA A 7 -1.366 4.857 2.053 1.00 0.00 C ATOM 59 C ALA A 7 -2.051 5.188 3.357 1.00 0.00 C ATOM 60 O ALA A 7 -2.370 6.353 3.532 1.00 0.00 O ATOM 61 CB ALA A 7 -0.680 6.133 1.473 1.00 0.00 C ATOM 0 H ALA A 7 -2.580 3.247 1.522 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.559 4.146 2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.052 6.588 2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.065 5.858 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.443 6.845 1.159 1.00 0.00 H new ATOM 63 N THR A 8 -2.411 4.166 4.160 1.00 0.00 N ATOM 64 CA THR A 8 -3.222 4.411 5.379 1.00 0.00 C ATOM 65 C THR A 8 -4.689 4.497 4.965 1.00 0.00 C ATOM 66 O THR A 8 -5.232 5.595 4.903 1.00 0.00 O ATOM 67 CB THR A 8 -2.840 5.753 6.062 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.494 5.670 6.487 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.716 6.314 7.186 1.00 0.00 C ATOM 0 H THR A 8 -2.164 3.190 3.998 1.00 0.00 H new ATOM 0 HA THR A 8 -3.040 3.598 6.082 1.00 0.00 H new ATOM 0 HB THR A 8 -3.017 6.488 5.276 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.235 6.510 6.919 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.295 7.255 7.541 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.724 6.487 6.810 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.753 5.600 8.009 1.00 0.00 H new ATOM 72 N SER A 9 -5.226 3.345 4.493 1.00 0.00 N ATOM 73 CA SER A 9 -6.655 3.190 4.140 1.00 0.00 C ATOM 74 C SER A 9 -6.959 3.363 2.624 1.00 0.00 C ATOM 75 O SER A 9 -6.117 2.963 1.836 1.00 0.00 O ATOM 76 CB SER A 9 -7.476 4.142 5.017 1.00 0.00 C ATOM 77 OG SER A 9 -7.580 3.955 6.396 1.00 0.00 O ATOM 0 H SER A 9 -4.678 2.497 4.347 1.00 0.00 H new ATOM 0 HA SER A 9 -6.944 2.159 4.342 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.072 5.143 4.862 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.491 4.143 4.620 1.00 0.00 H new ATOM 0 HG SER A 9 -8.141 4.661 6.780 1.00 0.00 H new ATOM 80 N PRO A 10 -8.073 3.894 2.117 1.00 0.00 N ATOM 81 CA PRO A 10 -8.288 4.111 0.675 1.00 0.00 C ATOM 82 C PRO A 10 -7.467 5.278 0.122 1.00 0.00 C ATOM 83 O PRO A 10 -7.210 5.335 -1.076 1.00 0.00 O ATOM 84 CB PRO A 10 -9.794 4.371 0.578 1.00 0.00 C ATOM 85 CG PRO A 10 -10.153 5.090 1.870 1.00 0.00 C ATOM 86 CD PRO A 10 -9.367 4.190 2.780 1.00 0.00 C ATOM 0 HA PRO A 10 -7.962 3.261 0.076 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.034 4.981 -0.293 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.350 3.439 0.477 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.821 6.128 1.895 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.222 5.093 2.081 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.201 4.672 3.744 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.916 3.269 2.974 1.00 0.00 H new ATOM 87 N ILE A 11 -7.179 6.263 0.988 1.00 0.00 N ATOM 88 CA ILE A 11 -6.379 7.455 0.624 1.00 0.00 C ATOM 89 C ILE A 11 -7.153 8.131 -0.476 1.00 0.00 C ATOM 90 O ILE A 11 -8.376 7.895 -0.593 1.00 0.00 O ATOM 91 CB ILE A 11 -4.936 7.056 0.195 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.233 6.739 1.467 1.00 0.00 C ATOM 93 CG2 ILE A 11 -3.945 8.063 -0.399 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.735 5.447 2.051 1.00 0.00 C ATOM 0 H ILE A 11 -7.491 6.260 1.959 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.237 8.133 1.466 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.138 6.321 -0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.160 6.668 1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.383 7.548 2.182 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.004 7.560 -0.622 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.358 8.482 -1.316 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.767 8.864 0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.205 5.238 2.980 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.803 5.530 2.253 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.561 4.636 1.344 1.00 0.00 H new ATOM 96 N SER A 12 -6.478 8.900 -1.261 1.00 0.00 N ATOM 97 CA SER A 12 -7.008 9.623 -2.409 1.00 0.00 C ATOM 98 C SER A 12 -5.893 10.258 -3.213 1.00 0.00 C ATOM 99 O SER A 12 -6.056 11.393 -3.620 1.00 0.00 O ATOM 100 CB SER A 12 -7.917 10.733 -1.871 1.00 0.00 C ATOM 101 OG SER A 12 -9.123 10.132 -1.427 1.00 0.00 O ATOM 0 H SER A 12 -5.480 9.063 -1.126 1.00 0.00 H new ATOM 0 HA SER A 12 -7.548 8.933 -3.057 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.430 11.261 -1.052 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.121 11.469 -2.648 1.00 0.00 H new ATOM 0 HG SER A 12 -9.027 9.157 -1.442 1.00 0.00 H new ATOM 104 N ALA A 13 -4.729 9.577 -3.286 1.00 0.00 N ATOM 105 CA ALA A 13 -3.577 10.071 -4.043 1.00 0.00 C ATOM 106 C ALA A 13 -2.538 10.571 -3.075 1.00 0.00 C ATOM 107 O ALA A 13 -1.400 10.325 -3.430 1.00 0.00 O ATOM 108 CB ALA A 13 -3.784 11.172 -5.095 1.00 0.00 C ATOM 0 H ALA A 13 -4.570 8.681 -2.825 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.293 9.196 -4.628 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.828 11.417 -5.558 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.478 10.820 -5.858 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.193 12.061 -4.615 1.00 0.00 H new ATOM 110 N VAL A 14 -2.948 11.109 -1.923 1.00 0.00 N ATOM 111 CA VAL A 14 -2.101 11.604 -0.811 1.00 0.00 C ATOM 112 C VAL A 14 -0.672 11.663 -1.255 1.00 0.00 C ATOM 113 O VAL A 14 -0.336 12.768 -1.640 1.00 0.00 O ATOM 114 CB VAL A 14 -2.224 10.832 0.510 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.134 11.160 1.549 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.561 11.213 1.130 1.00 0.00 C ATOM 0 H VAL A 14 -3.941 11.222 -1.720 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.479 12.600 -0.579 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.124 9.774 0.268 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.300 10.569 2.450 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.154 10.923 1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.176 12.220 1.798 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.688 10.684 2.074 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.585 12.288 1.310 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.368 10.941 0.450 1.00 0.00 H new ATOM 118 N THR A 15 -0.030 10.484 -1.213 1.00 0.00 N ATOM 119 CA THR A 15 1.305 10.212 -1.746 1.00 0.00 C ATOM 120 C THR A 15 2.203 10.007 -0.565 1.00 0.00 C ATOM 121 O THR A 15 3.377 10.361 -0.691 1.00 0.00 O ATOM 122 CB THR A 15 1.925 11.346 -2.573 1.00 0.00 C ATOM 123 OG1 THR A 15 2.183 12.467 -1.711 1.00 0.00 O ATOM 124 CG2 THR A 15 1.126 11.702 -3.828 1.00 0.00 C ATOM 0 H THR A 15 -0.452 9.659 -0.786 1.00 0.00 H new ATOM 0 HA THR A 15 1.206 9.356 -2.413 1.00 0.00 H new ATOM 0 HB THR A 15 2.875 10.998 -2.978 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.382 13.029 -1.657 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.626 12.511 -4.360 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.058 10.828 -4.476 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.123 12.021 -3.543 1.00 0.00 H new ATOM 127 N CYS A 16 1.627 9.552 0.551 1.00 0.00 N ATOM 128 CA CYS A 16 2.371 9.282 1.771 1.00 0.00 C ATOM 129 C CYS A 16 2.872 10.596 2.388 1.00 0.00 C ATOM 130 O CYS A 16 2.294 11.657 2.093 1.00 0.00 O ATOM 131 CB CYS A 16 3.464 8.356 1.228 1.00 0.00 C ATOM 132 SG CYS A 16 5.109 9.062 0.745 1.00 0.00 S ATOM 0 H CYS A 16 0.628 9.362 0.628 1.00 0.00 H new ATOM 0 HA CYS A 16 1.821 8.827 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.647 7.591 1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.057 7.850 0.353 1.00 0.00 H new ATOM 174 N LEU A 22 8.287 8.779 -4.451 1.00 0.00 N ATOM 175 CA LEU A 22 8.332 7.429 -3.821 1.00 0.00 C ATOM 176 C LEU A 22 7.266 7.213 -2.739 1.00 0.00 C ATOM 177 O LEU A 22 6.718 8.143 -2.134 1.00 0.00 O ATOM 178 CB LEU A 22 9.688 7.198 -3.165 1.00 0.00 C ATOM 179 CG LEU A 22 10.859 7.328 -4.149 1.00 0.00 C ATOM 180 CD1 LEU A 22 11.128 8.562 -5.028 1.00 0.00 C ATOM 181 CD2 LEU A 22 12.163 7.009 -3.474 1.00 0.00 C ATOM 0 HA LEU A 22 8.144 6.729 -4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.820 7.915 -2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.705 6.204 -2.718 1.00 0.00 H new ATOM 0 HG LEU A 22 10.466 6.619 -4.878 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.020 8.392 -5.631 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.274 8.735 -5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.281 9.435 -4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.978 7.108 -4.191 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.323 7.700 -2.646 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.136 5.988 -3.094 1.00 0.00 H new ATOM 183 N CYS A 23 6.877 5.973 -2.582 1.00 0.00 N ATOM 184 CA CYS A 23 5.840 5.603 -1.621 1.00 0.00 C ATOM 185 C CYS A 23 5.929 4.136 -1.297 1.00 0.00 C ATOM 186 O CYS A 23 5.594 3.287 -2.128 1.00 0.00 O ATOM 187 CB CYS A 23 4.452 5.838 -2.156 1.00 0.00 C ATOM 188 SG CYS A 23 3.829 7.542 -2.063 1.00 0.00 S ATOM 0 H CYS A 23 7.260 5.188 -3.108 1.00 0.00 H new ATOM 0 HA CYS A 23 6.008 6.226 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.430 5.522 -3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.762 5.192 -1.613 1.00 0.00 H new ATOM 190 N TYR A 24 6.432 3.866 -0.106 1.00 0.00 N ATOM 191 CA TYR A 24 6.619 2.480 0.331 1.00 0.00 C ATOM 192 C TYR A 24 5.308 1.657 0.123 1.00 0.00 C ATOM 193 O TYR A 24 4.196 2.039 0.401 1.00 0.00 O ATOM 194 CB TYR A 24 7.179 2.493 1.766 1.00 0.00 C ATOM 195 CG TYR A 24 6.219 2.168 2.902 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.884 2.378 2.773 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.595 1.423 3.989 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.872 1.787 3.477 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.597 0.945 4.808 1.00 0.00 C ATOM 200 CZ TYR A 24 4.252 1.051 4.552 1.00 0.00 C ATOM 201 OH TYR A 24 3.307 0.627 5.398 1.00 0.00 O ATOM 0 H TYR A 24 6.717 4.572 0.573 1.00 0.00 H new ATOM 0 HA TYR A 24 7.356 1.958 -0.280 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.004 1.783 1.811 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.599 3.481 1.954 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.586 3.098 2.025 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.635 1.219 4.195 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.835 1.899 3.195 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.894 0.449 5.720 1.00 0.00 H new ATOM 0 HH TYR A 24 3.558 0.865 6.315 1.00 0.00 H new ATOM 208 N ARG A 25 5.394 0.609 -0.656 1.00 0.00 N ATOM 209 CA ARG A 25 4.164 -0.175 -0.741 1.00 0.00 C ATOM 210 C ARG A 25 4.311 -1.476 0.018 1.00 0.00 C ATOM 211 O ARG A 25 5.309 -2.152 -0.137 1.00 0.00 O ATOM 212 CB ARG A 25 3.628 -0.201 -2.162 1.00 0.00 C ATOM 213 CG ARG A 25 2.506 -1.232 -2.278 1.00 0.00 C ATOM 214 CD ARG A 25 2.099 -1.409 -3.722 1.00 0.00 C ATOM 215 NE ARG A 25 2.764 -2.578 -4.272 1.00 0.00 N ATOM 216 CZ ARG A 25 2.330 -3.811 -4.072 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.242 -4.049 -3.349 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.016 -4.813 -4.587 1.00 0.00 N ATOM 0 H ARG A 25 6.202 0.292 -1.192 1.00 0.00 H new ATOM 0 HA ARG A 25 3.340 0.304 -0.212 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.256 0.786 -2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.431 -0.445 -2.858 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.837 -2.186 -1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.647 -0.912 -1.688 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.018 -1.525 -3.795 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.364 -0.522 -4.297 1.00 0.00 H new ATOM 0 HE ARG A 25 3.602 -2.442 -4.837 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.724 -3.273 -2.936 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.924 -5.008 -3.207 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.862 -4.628 -5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.701 -5.773 -4.446 1.00 0.00 H new ATOM 225 N LYS A 26 3.430 -1.652 0.988 1.00 0.00 N ATOM 226 CA LYS A 26 3.470 -2.904 1.746 1.00 0.00 C ATOM 227 C LYS A 26 2.047 -3.362 2.001 1.00 0.00 C ATOM 228 O LYS A 26 1.216 -2.476 2.103 1.00 0.00 O ATOM 229 CB LYS A 26 4.198 -2.674 3.061 1.00 0.00 C ATOM 230 CG LYS A 26 4.370 -4.075 3.636 1.00 0.00 C ATOM 231 CD LYS A 26 5.086 -4.109 4.950 1.00 0.00 C ATOM 232 CE LYS A 26 5.439 -5.334 5.765 1.00 0.00 C ATOM 233 NZ LYS A 26 5.954 -4.908 7.081 1.00 0.00 N ATOM 0 H LYS A 26 2.710 -0.985 1.265 1.00 0.00 H new ATOM 0 HA LYS A 26 4.001 -3.672 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.160 -2.186 2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.621 -2.036 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.387 -4.530 3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.918 -4.686 2.919 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.031 -3.595 4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.497 -3.479 5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.561 -5.967 5.892 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.188 -5.930 5.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.833 -5.680 7.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.964 -4.673 6.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.429 -4.071 7.405 1.00 0.00 H new ATOM 238 N MET A 27 1.863 -4.648 2.288 1.00 0.00 N ATOM 239 CA MET A 27 0.578 -5.314 2.572 1.00 0.00 C ATOM 240 C MET A 27 -0.222 -5.503 1.313 1.00 0.00 C ATOM 241 O MET A 27 0.196 -5.018 0.267 1.00 0.00 O ATOM 242 CB MET A 27 -0.261 -4.525 3.547 1.00 0.00 C ATOM 243 CG MET A 27 0.537 -4.531 4.819 1.00 0.00 C ATOM 244 SD MET A 27 0.381 -6.014 5.839 1.00 0.00 S ATOM 245 CE MET A 27 -1.374 -5.897 6.107 1.00 0.00 C ATOM 0 H MET A 27 2.648 -5.298 2.333 1.00 0.00 H new ATOM 0 HA MET A 27 0.825 -6.281 3.009 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.433 -3.509 3.191 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.240 -4.983 3.690 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.589 -4.396 4.566 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.239 -3.669 5.416 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.627 -6.350 7.066 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.672 -4.849 6.111 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.900 -6.421 5.309 1.00 0.00 H new ATOM 247 N TRP A 28 -1.317 -6.244 1.471 1.00 0.00 N ATOM 248 CA TRP A 28 -2.197 -6.631 0.351 1.00 0.00 C ATOM 249 C TRP A 28 -3.089 -7.809 0.710 1.00 0.00 C ATOM 250 O TRP A 28 -4.287 -7.813 0.493 1.00 0.00 O ATOM 251 CB TRP A 28 -1.380 -6.962 -0.903 1.00 0.00 C ATOM 252 CG TRP A 28 -2.191 -7.317 -2.124 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.813 -6.502 -2.961 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.383 -8.616 -2.548 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.387 -7.260 -3.925 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.136 -8.527 -3.672 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.982 -9.834 -2.013 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.545 -9.704 -4.337 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.339 -10.994 -2.703 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.103 -10.923 -3.842 1.00 0.00 C ATOM 0 H TRP A 28 -1.626 -6.597 2.377 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.836 -5.773 0.143 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.749 -6.106 -1.142 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.715 -7.794 -0.674 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.855 -5.425 -2.888 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.925 -6.907 -4.717 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.414 -9.882 -1.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.184 -9.657 -5.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.011 -11.956 -2.338 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.365 -11.833 -4.362 1.00 0.00 H new ATOM 268 N CYS A 29 -2.470 -8.708 1.448 1.00 0.00 N ATOM 269 CA CYS A 29 -3.112 -9.956 1.818 1.00 0.00 C ATOM 270 C CYS A 29 -3.100 -9.969 3.334 1.00 0.00 C ATOM 271 O CYS A 29 -2.470 -10.878 3.868 1.00 0.00 O ATOM 272 CB CYS A 29 -2.358 -11.157 1.217 1.00 0.00 C ATOM 273 SG CYS A 29 -3.280 -12.655 1.634 1.00 0.00 S ATOM 0 H CYS A 29 -1.521 -8.599 1.805 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.129 -10.033 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.271 -11.051 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.344 -11.209 1.615 1.00 0.00 H new ATOM 275 N ASP A 30 -3.646 -8.913 3.955 1.00 0.00 N ATOM 276 CA ASP A 30 -3.860 -8.804 5.419 1.00 0.00 C ATOM 277 C ASP A 30 -2.873 -9.671 6.220 1.00 0.00 C ATOM 278 O ASP A 30 -1.754 -9.229 6.468 1.00 0.00 O ATOM 279 CB ASP A 30 -5.331 -9.110 5.767 1.00 0.00 C ATOM 280 CG ASP A 30 -5.858 -10.380 5.083 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.984 -10.381 3.843 1.00 0.00 O ATOM 282 OD2 ASP A 30 -5.961 -11.403 5.780 1.00 0.00 O ATOM 0 H ASP A 30 -3.961 -8.087 3.447 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.653 -7.776 5.715 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.428 -9.219 6.847 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.951 -8.263 5.475 1.00 0.00 H new ATOM 284 N ALA A 31 -3.212 -10.954 6.307 1.00 0.00 N ATOM 285 CA ALA A 31 -2.360 -12.020 6.860 1.00 0.00 C ATOM 286 C ALA A 31 -3.070 -13.379 6.847 1.00 0.00 C ATOM 287 O ALA A 31 -2.535 -14.389 7.281 1.00 0.00 O ATOM 288 CB ALA A 31 -2.049 -11.667 8.308 1.00 0.00 C ATOM 0 H ALA A 31 -4.116 -11.299 5.986 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.460 -12.095 6.250 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.418 -12.441 8.744 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.528 -10.710 8.345 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.978 -11.596 8.873 1.00 0.00 H new ATOM 290 N PHE A 32 -4.323 -13.361 6.410 1.00 0.00 N ATOM 291 CA PHE A 32 -5.179 -14.540 6.380 1.00 0.00 C ATOM 292 C PHE A 32 -5.394 -15.041 4.967 1.00 0.00 C ATOM 293 O PHE A 32 -5.994 -16.108 4.845 1.00 0.00 O ATOM 294 CB PHE A 32 -6.521 -14.234 7.044 1.00 0.00 C ATOM 295 CG PHE A 32 -6.306 -14.117 8.547 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.153 -15.275 9.297 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.253 -12.867 9.148 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.941 -15.183 10.664 1.00 0.00 C ATOM 299 CE2 PHE A 32 -6.047 -12.778 10.517 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.890 -13.935 11.274 1.00 0.00 C ATOM 0 H PHE A 32 -4.779 -12.517 6.062 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.675 -15.330 6.937 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.936 -13.307 6.648 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.240 -15.024 6.825 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.199 -16.242 8.818 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.371 -11.972 8.555 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.816 -16.079 11.254 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.008 -11.810 10.995 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.728 -13.863 12.339 1.00 0.00 H new ATOM 307 N CYS A 33 -5.007 -14.234 3.968 1.00 0.00 N ATOM 308 CA CYS A 33 -5.164 -14.593 2.542 1.00 0.00 C ATOM 309 C CYS A 33 -6.489 -15.316 2.308 1.00 0.00 C ATOM 310 O CYS A 33 -6.535 -16.375 1.677 1.00 0.00 O ATOM 311 CB CYS A 33 -3.948 -15.400 2.026 1.00 0.00 C ATOM 312 SG CYS A 33 -2.378 -14.472 1.821 1.00 0.00 S ATOM 0 H CYS A 33 -4.579 -13.320 4.119 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.194 -13.673 1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.769 -16.226 2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.213 -15.839 1.064 1.00 0.00 H new ATOM 314 N SER A 34 -7.501 -14.851 3.029 1.00 0.00 N ATOM 315 CA SER A 34 -8.794 -15.545 3.070 1.00 0.00 C ATOM 316 C SER A 34 -9.680 -14.996 1.967 1.00 0.00 C ATOM 317 O SER A 34 -10.894 -14.983 2.145 1.00 0.00 O ATOM 318 CB SER A 34 -9.490 -15.354 4.422 1.00 0.00 C ATOM 319 OG SER A 34 -8.834 -16.123 5.425 1.00 0.00 O ATOM 0 H SER A 34 -7.458 -14.002 3.592 1.00 0.00 H new ATOM 0 HA SER A 34 -8.619 -16.612 2.928 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.481 -14.300 4.698 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.535 -15.655 4.347 1.00 0.00 H new ATOM 0 HG SER A 34 -7.885 -16.215 5.198 1.00 0.00 H new ATOM 322 N SER A 35 -9.032 -14.553 0.879 1.00 0.00 N ATOM 323 CA SER A 35 -9.662 -13.915 -0.294 1.00 0.00 C ATOM 324 C SER A 35 -9.644 -12.394 -0.138 1.00 0.00 C ATOM 325 O SER A 35 -9.069 -11.844 0.804 1.00 0.00 O ATOM 326 CB SER A 35 -11.101 -14.393 -0.566 1.00 0.00 C ATOM 327 OG SER A 35 -11.087 -15.805 -0.755 1.00 0.00 O ATOM 0 H SER A 35 -8.019 -14.630 0.785 1.00 0.00 H new ATOM 0 HA SER A 35 -9.068 -14.217 -1.157 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.750 -14.130 0.269 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.503 -13.898 -1.450 1.00 0.00 H new ATOM 0 HG SER A 35 -11.999 -16.121 -0.927 1.00 0.00 H new ATOM 330 N ARG A 36 -10.333 -11.739 -1.075 1.00 0.00 N ATOM 331 CA ARG A 36 -10.462 -10.272 -1.113 1.00 0.00 C ATOM 332 C ARG A 36 -9.057 -9.649 -1.225 1.00 0.00 C ATOM 333 O ARG A 36 -8.224 -10.120 -2.001 1.00 0.00 O ATOM 334 CB ARG A 36 -11.218 -9.808 0.148 1.00 0.00 C ATOM 335 CG ARG A 36 -12.519 -10.568 0.363 1.00 0.00 C ATOM 336 CD ARG A 36 -13.138 -10.045 1.643 1.00 0.00 C ATOM 337 NE ARG A 36 -14.345 -10.820 1.942 1.00 0.00 N ATOM 338 CZ ARG A 36 -15.090 -10.645 3.027 1.00 0.00 C ATOM 339 NH1 ARG A 36 -14.817 -9.693 3.912 1.00 0.00 N ATOM 340 NH2 ARG A 36 -16.117 -11.451 3.240 1.00 0.00 N ATOM 0 H ARG A 36 -10.822 -12.210 -1.836 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.035 -9.945 -1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.577 -9.938 1.020 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.433 -8.743 0.067 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.195 -10.420 -0.479 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.331 -11.639 0.436 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.427 -10.125 2.465 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.386 -8.989 1.537 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.630 -11.538 1.276 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.019 -9.075 3.766 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.406 -9.580 4.737 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.328 -12.195 2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.698 -11.328 4.069 1.00 0.00 H new ATOM 347 N GLY A 37 -8.792 -8.689 -0.340 1.00 0.00 N ATOM 348 CA GLY A 37 -7.495 -8.019 -0.223 1.00 0.00 C ATOM 349 C GLY A 37 -7.771 -6.564 -0.502 1.00 0.00 C ATOM 350 O GLY A 37 -7.976 -6.335 -1.689 1.00 0.00 O ATOM 0 H GLY A 37 -9.484 -8.348 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.071 -8.155 0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.777 -8.426 -0.934 1.00 0.00 H new ATOM 352 N LYS A 38 -8.101 -5.882 0.622 1.00 0.00 N ATOM 353 CA LYS A 38 -8.372 -4.440 0.821 1.00 0.00 C ATOM 354 C LYS A 38 -7.614 -3.720 1.944 1.00 0.00 C ATOM 355 O LYS A 38 -7.789 -2.542 2.260 1.00 0.00 O ATOM 356 CB LYS A 38 -9.858 -4.099 0.718 1.00 0.00 C ATOM 357 CG LYS A 38 -10.006 -2.611 0.426 1.00 0.00 C ATOM 358 CD LYS A 38 -11.449 -2.223 0.378 1.00 0.00 C ATOM 359 CE LYS A 38 -11.381 -0.714 0.307 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.746 -0.273 0.285 1.00 0.00 N ATOM 0 H LYS A 38 -8.193 -6.384 1.505 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.891 -3.981 -0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.325 -4.686 -0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.368 -4.353 1.647 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.494 -2.032 1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.528 -2.372 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.955 -2.648 -0.489 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.990 -2.564 1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.849 -0.304 1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.847 -0.386 -0.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.845 0.518 -0.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.360 -1.058 -0.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.025 0.041 1.236 1.00 0.00 H new ATOM 365 N VAL A 39 -6.729 -4.495 2.538 1.00 0.00 N ATOM 366 CA VAL A 39 -6.006 -4.062 3.739 1.00 0.00 C ATOM 367 C VAL A 39 -4.508 -4.062 3.438 1.00 0.00 C ATOM 368 O VAL A 39 -3.769 -4.988 3.772 1.00 0.00 O ATOM 369 CB VAL A 39 -6.399 -4.985 4.906 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.550 -4.738 6.158 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.863 -4.760 5.298 1.00 0.00 C ATOM 0 H VAL A 39 -6.486 -5.432 2.215 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.270 -3.046 4.031 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.235 -6.003 4.553 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.867 -5.414 6.952 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.500 -4.917 5.927 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.678 -3.707 6.487 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.124 -5.421 6.125 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.002 -3.723 5.604 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.506 -4.976 4.444 1.00 0.00 H new ATOM 373 N VAL A 40 -4.104 -2.985 2.778 1.00 0.00 N ATOM 374 CA VAL A 40 -2.689 -2.803 2.468 1.00 0.00 C ATOM 375 C VAL A 40 -2.123 -1.743 3.439 1.00 0.00 C ATOM 376 O VAL A 40 -2.774 -1.327 4.401 1.00 0.00 O ATOM 377 CB VAL A 40 -2.513 -2.494 0.964 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.082 -2.582 0.492 1.00 0.00 C ATOM 379 CG2 VAL A 40 -3.027 -3.584 0.052 1.00 0.00 C ATOM 0 H VAL A 40 -4.718 -2.239 2.452 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.106 -3.711 2.626 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.003 -1.522 0.907 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.035 -2.353 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.472 -1.867 1.044 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.704 -3.590 0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.868 -3.294 -0.987 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.492 -4.511 0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.092 -3.734 0.228 1.00 0.00 H new ATOM 381 N GLU A 41 -0.907 -1.333 3.177 1.00 0.00 N ATOM 382 CA GLU A 41 -0.137 -0.355 3.956 1.00 0.00 C ATOM 383 C GLU A 41 0.462 0.724 3.105 1.00 0.00 C ATOM 384 O GLU A 41 0.177 1.861 3.456 1.00 0.00 O ATOM 385 CB GLU A 41 1.048 -0.955 4.659 1.00 0.00 C ATOM 386 CG GLU A 41 0.600 -1.717 5.871 1.00 0.00 C ATOM 387 CD GLU A 41 -0.111 -0.968 6.955 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.341 -0.788 6.835 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.652 -0.696 7.898 1.00 0.00 O ATOM 0 H GLU A 41 -0.386 -1.683 2.373 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.876 0.030 4.658 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.585 -1.619 3.981 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.743 -0.168 4.952 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.056 -2.520 5.536 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.479 -2.187 6.312 1.00 0.00 H new ATOM 391 N LEU A 42 1.161 0.339 2.026 1.00 0.00 N ATOM 392 CA LEU A 42 1.579 1.272 0.962 1.00 0.00 C ATOM 393 C LEU A 42 1.192 2.731 1.161 1.00 0.00 C ATOM 394 O LEU A 42 0.189 3.239 0.756 1.00 0.00 O ATOM 395 CB LEU A 42 1.040 0.759 -0.352 1.00 0.00 C ATOM 396 CG LEU A 42 -0.419 0.526 -0.646 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.238 0.473 0.588 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.909 1.805 -1.151 1.00 0.00 C ATOM 0 H LEU A 42 1.453 -0.625 1.864 1.00 0.00 H new ATOM 0 HA LEU A 42 2.669 1.289 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.394 1.453 -1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.539 -0.193 -0.531 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.491 -0.371 -1.261 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.282 0.303 0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.887 -0.340 1.223 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.148 1.417 1.125 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.969 1.720 -1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.769 2.574 -0.391 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.355 2.078 -2.050 1.00 0.00 H new ATOM 400 N GLY A 43 1.938 3.337 2.020 1.00 0.00 N ATOM 401 CA GLY A 43 1.605 4.517 2.800 1.00 0.00 C ATOM 402 C GLY A 43 2.636 5.588 2.666 1.00 0.00 C ATOM 403 O GLY A 43 2.443 6.659 3.217 1.00 0.00 O ATOM 0 H GLY A 43 2.880 3.004 2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.638 4.903 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.504 4.241 3.850 1.00 0.00 H new ATOM 405 N CYS A 44 3.784 5.035 2.305 1.00 0.00 N ATOM 406 CA CYS A 44 5.124 5.536 2.536 1.00 0.00 C ATOM 407 C CYS A 44 5.218 6.044 3.956 1.00 0.00 C ATOM 408 O CYS A 44 4.295 6.012 4.766 1.00 0.00 O ATOM 409 CB CYS A 44 5.452 6.465 1.402 1.00 0.00 C ATOM 410 SG CYS A 44 6.576 7.881 1.508 1.00 0.00 S ATOM 0 H CYS A 44 3.799 4.149 1.800 1.00 0.00 H new ATOM 0 HA CYS A 44 5.916 4.788 2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.840 5.835 0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.498 6.865 1.058 1.00 0.00 H new ATOM 412 N ALA A 45 6.457 6.252 4.303 1.00 0.00 N ATOM 413 CA ALA A 45 6.754 6.585 5.695 1.00 0.00 C ATOM 414 C ALA A 45 8.147 7.187 5.789 1.00 0.00 C ATOM 415 O ALA A 45 8.863 6.826 6.713 1.00 0.00 O ATOM 416 CB ALA A 45 6.613 5.315 6.560 1.00 0.00 C ATOM 0 H ALA A 45 7.262 6.203 3.678 1.00 0.00 H new ATOM 0 HA ALA A 45 6.049 7.328 6.069 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.833 5.557 7.600 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.595 4.934 6.484 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.311 4.556 6.208 1.00 0.00 H new ATOM 418 N ALA A 46 8.527 7.977 4.771 1.00 0.00 N ATOM 419 CA ALA A 46 9.818 8.701 4.654 1.00 0.00 C ATOM 420 C ALA A 46 10.395 8.472 3.253 1.00 0.00 C ATOM 421 O ALA A 46 10.039 9.175 2.315 1.00 0.00 O ATOM 422 CB ALA A 46 10.906 8.395 5.713 1.00 0.00 C ATOM 0 H ALA A 46 7.920 8.140 3.968 1.00 0.00 H new ATOM 0 HA ALA A 46 9.557 9.742 4.843 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.794 8.993 5.506 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.527 8.640 6.705 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.164 7.337 5.674 1.00 0.00 H new ATOM 424 N THR A 47 11.232 7.446 3.125 1.00 0.00 N ATOM 425 CA THR A 47 11.894 7.108 1.854 1.00 0.00 C ATOM 426 C THR A 47 11.818 5.603 1.616 1.00 0.00 C ATOM 427 O THR A 47 12.843 4.971 1.428 1.00 0.00 O ATOM 428 CB THR A 47 13.354 7.622 1.861 1.00 0.00 C ATOM 429 OG1 THR A 47 13.317 9.046 1.907 1.00 0.00 O ATOM 430 CG2 THR A 47 14.216 7.244 0.645 1.00 0.00 C ATOM 0 H THR A 47 11.475 6.822 3.894 1.00 0.00 H new ATOM 0 HA THR A 47 11.379 7.601 1.029 1.00 0.00 H new ATOM 0 HB THR A 47 13.817 7.145 2.725 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.232 9.397 1.914 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.216 7.660 0.765 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.281 6.159 0.569 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.762 7.645 -0.261 1.00 0.00 H new ATOM 433 N CYS A 48 10.641 4.999 1.800 1.00 0.00 N ATOM 434 CA CYS A 48 10.477 3.545 1.554 1.00 0.00 C ATOM 435 C CYS A 48 11.675 2.785 2.150 1.00 0.00 C ATOM 436 O CYS A 48 12.654 2.489 1.457 1.00 0.00 O ATOM 437 CB CYS A 48 10.377 3.173 0.056 1.00 0.00 C ATOM 438 SG CYS A 48 9.732 1.470 -0.215 1.00 0.00 S ATOM 0 H CYS A 48 9.795 5.475 2.113 1.00 0.00 H new ATOM 0 HA CYS A 48 9.536 3.265 2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.726 3.887 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.362 3.261 -0.402 1.00 0.00 H new ATOM 440 N PRO A 49 11.654 2.585 3.469 1.00 0.00 N ATOM 441 CA PRO A 49 12.764 1.922 4.162 1.00 0.00 C ATOM 442 C PRO A 49 12.900 0.447 3.749 1.00 0.00 C ATOM 443 O PRO A 49 13.629 -0.295 4.398 1.00 0.00 O ATOM 444 CB PRO A 49 12.422 2.096 5.641 1.00 0.00 C ATOM 445 CG PRO A 49 10.893 2.137 5.674 1.00 0.00 C ATOM 446 CD PRO A 49 10.502 2.815 4.363 1.00 0.00 C ATOM 0 HA PRO A 49 13.735 2.350 3.915 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.811 1.271 6.239 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.853 3.013 6.044 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.470 1.135 5.744 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.529 2.698 6.535 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.588 2.386 3.951 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.317 3.880 4.507 1.00 0.00 H new ATOM 447 N SER A 50 12.069 0.028 2.786 1.00 0.00 N ATOM 448 CA SER A 50 12.015 -1.339 2.234 1.00 0.00 C ATOM 449 C SER A 50 11.197 -2.230 3.150 1.00 0.00 C ATOM 450 O SER A 50 10.241 -2.832 2.671 1.00 0.00 O ATOM 451 CB SER A 50 13.378 -2.012 2.052 1.00 0.00 C ATOM 452 OG SER A 50 14.133 -1.277 1.095 1.00 0.00 O ATOM 0 H SER A 50 11.389 0.652 2.351 1.00 0.00 H new ATOM 0 HA SER A 50 11.569 -1.224 1.246 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.910 -2.049 3.003 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.248 -3.042 1.719 1.00 0.00 H new ATOM 0 HG SER A 50 15.008 -1.701 0.974 1.00 0.00 H new ATOM 455 N LYS A 51 11.460 -2.113 4.457 1.00 0.00 N ATOM 456 CA LYS A 51 10.801 -2.898 5.513 1.00 0.00 C ATOM 457 C LYS A 51 11.272 -4.353 5.417 1.00 0.00 C ATOM 458 O LYS A 51 12.469 -4.625 5.382 1.00 0.00 O ATOM 459 CB LYS A 51 9.280 -2.792 5.388 1.00 0.00 C ATOM 460 CG LYS A 51 8.829 -1.348 5.375 1.00 0.00 C ATOM 461 CD LYS A 51 7.352 -1.446 5.105 1.00 0.00 C ATOM 462 CE LYS A 51 6.585 -1.722 6.401 1.00 0.00 C ATOM 463 NZ LYS A 51 5.138 -1.625 6.122 1.00 0.00 N ATOM 0 H LYS A 51 12.151 -1.457 4.820 1.00 0.00 H new ATOM 0 HA LYS A 51 11.073 -2.504 6.492 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.953 -3.286 4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.807 -3.315 6.219 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.032 -0.855 6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.341 -0.774 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.996 -0.519 4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.160 -2.242 4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.831 -2.713 6.782 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.871 -1.004 7.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.609 -2.153 6.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.847 -0.627 6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.938 -2.027 5.184 1.00 0.00 H new ATOM 468 N LYS A 52 10.315 -5.260 5.495 1.00 0.00 N ATOM 469 CA LYS A 52 10.559 -6.691 5.467 1.00 0.00 C ATOM 470 C LYS A 52 9.790 -7.355 4.324 1.00 0.00 C ATOM 471 O LYS A 52 9.016 -6.685 3.645 1.00 0.00 O ATOM 472 CB LYS A 52 10.122 -7.180 6.843 1.00 0.00 C ATOM 473 CG LYS A 52 11.201 -6.832 7.856 1.00 0.00 C ATOM 474 CD LYS A 52 10.864 -7.530 9.160 1.00 0.00 C ATOM 475 CE LYS A 52 11.793 -7.008 10.244 1.00 0.00 C ATOM 476 NZ LYS A 52 11.513 -7.711 11.497 1.00 0.00 N ATOM 0 H LYS A 52 9.328 -5.018 5.581 1.00 0.00 H new ATOM 0 HA LYS A 52 11.602 -6.942 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.177 -6.716 7.125 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.956 -8.257 6.825 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.179 -7.150 7.495 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.251 -5.753 8.003 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.825 -7.344 9.431 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.977 -8.609 9.052 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.832 -7.159 9.953 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.652 -5.935 10.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.146 -7.357 12.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.525 -7.545 11.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.669 -8.731 11.365 1.00 0.00 H new ATOM 481 N PRO A 53 10.022 -8.659 4.127 1.00 0.00 N ATOM 482 CA PRO A 53 9.336 -9.441 3.101 1.00 0.00 C ATOM 483 C PRO A 53 7.874 -9.621 3.509 1.00 0.00 C ATOM 484 O PRO A 53 7.034 -8.856 3.037 1.00 0.00 O ATOM 485 CB PRO A 53 10.149 -10.738 3.019 1.00 0.00 C ATOM 486 CG PRO A 53 10.703 -10.936 4.429 1.00 0.00 C ATOM 487 CD PRO A 53 10.992 -9.507 4.858 1.00 0.00 C ATOM 0 HA PRO A 53 9.289 -8.979 2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.525 -11.579 2.717 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.951 -10.657 2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.982 -11.421 5.086 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.602 -11.553 4.431 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.877 -9.392 5.936 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.017 -9.226 4.615 1.00 0.00 H new ATOM 488 N TYR A 54 7.646 -10.496 4.497 1.00 0.00 N ATOM 489 CA TYR A 54 6.319 -10.901 5.003 1.00 0.00 C ATOM 490 C TYR A 54 5.312 -10.929 3.842 1.00 0.00 C ATOM 491 O TYR A 54 5.737 -11.000 2.704 1.00 0.00 O ATOM 492 CB TYR A 54 5.936 -9.930 6.128 1.00 0.00 C ATOM 493 CG TYR A 54 4.560 -10.238 6.724 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.383 -11.402 7.460 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.471 -9.446 6.385 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.116 -11.775 7.870 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.196 -9.827 6.784 1.00 0.00 C ATOM 498 CZ TYR A 54 2.035 -10.987 7.519 1.00 0.00 C ATOM 499 OH TYR A 54 0.808 -11.308 7.957 1.00 0.00 O ATOM 0 H TYR A 54 8.409 -10.962 4.988 1.00 0.00 H new ATOM 0 HA TYR A 54 6.326 -11.909 5.417 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.688 -9.976 6.915 1.00 0.00 H new ATOM 0 HB3 TYR A 54 5.941 -8.911 5.742 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.235 -12.016 7.712 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.614 -8.540 5.815 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.973 -12.670 8.457 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.339 -9.223 6.523 1.00 0.00 H new ATOM 0 HH TYR A 54 0.642 -10.869 8.817 1.00 0.00 H new ATOM 506 N GLU A 55 4.021 -10.896 4.155 1.00 0.00 N ATOM 507 CA GLU A 55 2.912 -10.803 3.201 1.00 0.00 C ATOM 508 C GLU A 55 3.360 -10.229 1.844 1.00 0.00 C ATOM 509 O GLU A 55 3.944 -10.919 1.022 1.00 0.00 O ATOM 510 CB GLU A 55 1.807 -9.937 3.817 1.00 0.00 C ATOM 511 CG GLU A 55 0.445 -10.423 3.387 1.00 0.00 C ATOM 512 CD GLU A 55 0.402 -10.318 1.876 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.069 -9.192 1.456 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.736 -11.308 1.194 1.00 0.00 O ATOM 0 H GLU A 55 3.701 -10.935 5.123 1.00 0.00 H new ATOM 0 HA GLU A 55 2.537 -11.807 3.004 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.881 -9.963 4.904 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.940 -8.899 3.513 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.282 -11.452 3.708 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.342 -9.819 3.839 1.00 0.00 H new ATOM 516 N GLU A 56 3.032 -8.968 1.606 1.00 0.00 N ATOM 517 CA GLU A 56 3.385 -8.301 0.358 1.00 0.00 C ATOM 518 C GLU A 56 4.115 -7.030 0.719 1.00 0.00 C ATOM 519 O GLU A 56 3.824 -6.441 1.753 1.00 0.00 O ATOM 520 CB GLU A 56 2.129 -7.973 -0.444 1.00 0.00 C ATOM 521 CG GLU A 56 1.513 -9.246 -1.026 1.00 0.00 C ATOM 522 CD GLU A 56 2.397 -9.879 -2.087 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.288 -10.670 -1.718 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.169 -9.490 -3.249 1.00 0.00 O ATOM 0 H GLU A 56 2.519 -8.382 2.264 1.00 0.00 H new ATOM 0 HA GLU A 56 4.012 -8.948 -0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.403 -7.471 0.196 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.376 -7.281 -1.249 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.341 -9.964 -0.224 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.540 -9.012 -1.459 1.00 0.00 H new ATOM 526 N VAL A 57 4.957 -6.610 -0.214 1.00 0.00 N ATOM 527 CA VAL A 57 5.818 -5.420 -0.060 1.00 0.00 C ATOM 528 C VAL A 57 6.277 -5.038 -1.474 1.00 0.00 C ATOM 529 O VAL A 57 5.945 -5.695 -2.455 1.00 0.00 O ATOM 530 CB VAL A 57 7.044 -5.727 0.839 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.101 -4.627 0.990 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.635 -5.927 2.279 1.00 0.00 C ATOM 0 H VAL A 57 5.072 -7.082 -1.111 1.00 0.00 H new ATOM 0 HA VAL A 57 5.273 -4.607 0.420 1.00 0.00 H new ATOM 0 HB VAL A 57 7.455 -6.592 0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.900 -4.977 1.644 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.514 -4.383 0.011 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.642 -3.738 1.422 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.518 -6.140 2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.153 -5.022 2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.939 -6.763 2.347 1.00 0.00 H new ATOM 534 N THR A 58 6.981 -3.919 -1.529 1.00 0.00 N ATOM 535 CA THR A 58 7.632 -3.391 -2.744 1.00 0.00 C ATOM 536 C THR A 58 8.277 -2.043 -2.380 1.00 0.00 C ATOM 537 O THR A 58 8.385 -1.721 -1.205 1.00 0.00 O ATOM 538 CB THR A 58 6.565 -3.282 -3.837 1.00 0.00 C ATOM 539 OG1 THR A 58 7.050 -2.742 -5.058 1.00 0.00 O ATOM 540 CG2 THR A 58 5.507 -2.343 -3.362 1.00 0.00 C ATOM 0 H THR A 58 7.127 -3.326 -0.712 1.00 0.00 H new ATOM 0 HA THR A 58 8.421 -4.039 -3.124 1.00 0.00 H new ATOM 0 HB THR A 58 6.209 -4.295 -4.023 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.556 -1.923 -5.273 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.735 -2.249 -4.125 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.065 -2.728 -2.443 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.948 -1.365 -3.170 1.00 0.00 H new ATOM 543 N CYS A 59 8.385 -1.186 -3.395 1.00 0.00 N ATOM 544 CA CYS A 59 9.008 0.141 -3.342 1.00 0.00 C ATOM 545 C CYS A 59 9.032 0.714 -4.759 1.00 0.00 C ATOM 546 O CYS A 59 9.744 0.239 -5.641 1.00 0.00 O ATOM 547 CB CYS A 59 10.452 0.051 -2.823 1.00 0.00 C ATOM 548 SG CYS A 59 10.722 -0.135 -1.021 1.00 0.00 S ATOM 0 H CYS A 59 8.023 -1.407 -4.323 1.00 0.00 H new ATOM 0 HA CYS A 59 8.435 0.776 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.931 -0.793 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.977 0.950 -3.146 1.00 0.00 H new ATOM 550 N CYS A 60 8.165 1.691 -4.969 1.00 0.00 N ATOM 551 CA CYS A 60 8.125 2.378 -6.266 1.00 0.00 C ATOM 552 C CYS A 60 8.605 3.792 -6.063 1.00 0.00 C ATOM 553 O CYS A 60 9.232 4.043 -5.031 1.00 0.00 O ATOM 554 CB CYS A 60 6.709 2.330 -6.798 1.00 0.00 C ATOM 555 SG CYS A 60 6.305 0.549 -6.941 1.00 0.00 S ATOM 0 H CYS A 60 7.491 2.026 -4.281 1.00 0.00 H new ATOM 0 HA CYS A 60 8.773 1.896 -6.998 1.00 0.00 H new ATOM 0 HB2 CYS A 60 6.018 2.837 -6.124 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.635 2.829 -7.764 1.00 0.00 H new ATOM 557 N SER A 61 8.142 4.683 -6.957 1.00 0.00 N ATOM 558 CA SER A 61 8.598 6.073 -7.043 1.00 0.00 C ATOM 559 C SER A 61 8.574 6.705 -8.426 1.00 0.00 C ATOM 560 O SER A 61 9.490 7.391 -8.890 1.00 0.00 O ATOM 561 CB SER A 61 10.054 6.113 -6.687 1.00 0.00 C ATOM 562 OG SER A 61 11.056 5.444 -7.407 1.00 0.00 O ATOM 0 H SER A 61 7.430 4.450 -7.649 1.00 0.00 H new ATOM 0 HA SER A 61 7.912 6.612 -6.390 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.337 7.166 -6.678 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.126 5.755 -5.660 1.00 0.00 H new ATOM 0 HG SER A 61 11.059 5.760 -8.335 1.00 0.00 H new ATOM 565 N THR A 62 7.480 6.458 -9.100 1.00 0.00 N ATOM 566 CA THR A 62 7.359 6.942 -10.484 1.00 0.00 C ATOM 567 C THR A 62 5.985 7.559 -10.664 1.00 0.00 C ATOM 568 O THR A 62 5.355 7.253 -11.663 1.00 0.00 O ATOM 569 CB THR A 62 7.633 5.803 -11.496 1.00 0.00 C ATOM 570 OG1 THR A 62 8.996 5.427 -11.362 1.00 0.00 O ATOM 571 CG2 THR A 62 7.447 6.115 -12.992 1.00 0.00 C ATOM 0 H THR A 62 6.675 5.943 -8.743 1.00 0.00 H new ATOM 0 HA THR A 62 8.111 7.707 -10.680 1.00 0.00 H new ATOM 0 HB THR A 62 6.890 5.046 -11.245 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.199 4.704 -11.991 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.674 5.226 -13.580 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.416 6.418 -13.175 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.119 6.922 -13.282 1.00 0.00 H new ATOM 574 N ASP A 63 5.482 8.260 -9.641 1.00 0.00 N ATOM 575 CA ASP A 63 4.132 8.872 -9.640 1.00 0.00 C ATOM 576 C ASP A 63 3.197 8.041 -8.772 1.00 0.00 C ATOM 577 O ASP A 63 2.125 8.525 -8.457 1.00 0.00 O ATOM 578 CB ASP A 63 3.483 8.951 -11.031 1.00 0.00 C ATOM 579 CG ASP A 63 2.292 9.830 -11.204 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.202 9.324 -10.868 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.552 10.941 -11.701 1.00 0.00 O ATOM 0 H ASP A 63 6.000 8.425 -8.778 1.00 0.00 H new ATOM 0 HA ASP A 63 4.272 9.886 -9.265 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.246 9.282 -11.736 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.196 7.941 -11.322 1.00 0.00 H new ATOM 583 N LYS A 64 3.461 6.753 -8.621 1.00 0.00 N ATOM 584 CA LYS A 64 2.610 5.842 -7.840 1.00 0.00 C ATOM 585 C LYS A 64 3.078 4.424 -8.094 1.00 0.00 C ATOM 586 O LYS A 64 3.994 4.257 -8.894 1.00 0.00 O ATOM 587 CB LYS A 64 1.173 5.923 -8.326 1.00 0.00 C ATOM 588 CG LYS A 64 0.211 5.224 -7.400 1.00 0.00 C ATOM 589 CD LYS A 64 -1.082 5.627 -8.009 1.00 0.00 C ATOM 590 CE LYS A 64 -2.005 4.413 -7.839 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.333 4.589 -7.718 1.00 0.00 N ATOM 0 H LYS A 64 4.274 6.298 -9.036 1.00 0.00 H new ATOM 0 HA LYS A 64 2.670 6.115 -6.786 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.884 6.969 -8.423 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.103 5.480 -9.319 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.349 4.143 -7.396 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.308 5.562 -6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.493 6.506 -7.513 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -0.958 5.883 -9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.841 3.759 -8.696 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.668 3.871 -6.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.682 4.045 -6.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.538 5.598 -7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.807 4.259 -8.583 1.00 0.00 H new ATOM 596 N CYS A 65 2.533 3.520 -7.268 1.00 0.00 N ATOM 597 CA CYS A 65 2.673 2.064 -7.405 1.00 0.00 C ATOM 598 C CYS A 65 2.339 1.376 -6.095 1.00 0.00 C ATOM 599 O CYS A 65 3.165 0.792 -5.393 1.00 0.00 O ATOM 600 CB CYS A 65 4.107 1.807 -7.697 1.00 0.00 C ATOM 601 SG CYS A 65 4.661 0.144 -8.068 1.00 0.00 S ATOM 0 H CYS A 65 1.967 3.789 -6.464 1.00 0.00 H new ATOM 0 HA CYS A 65 2.008 1.691 -8.184 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.384 2.437 -8.542 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.680 2.156 -6.838 1.00 0.00 H new ATOM 603 N ASN A 66 1.137 1.714 -5.694 1.00 0.00 N ATOM 604 CA ASN A 66 0.567 1.151 -4.486 1.00 0.00 C ATOM 605 C ASN A 66 -0.952 1.156 -4.565 1.00 0.00 C ATOM 606 O ASN A 66 -1.611 1.648 -3.666 1.00 0.00 O ATOM 607 CB ASN A 66 1.240 1.926 -3.364 1.00 0.00 C ATOM 608 CG ASN A 66 0.845 3.372 -3.358 1.00 0.00 C ATOM 609 OD1 ASN A 66 1.408 3.953 -4.340 1.00 0.00 O flip ATOM 610 ND2 ASN A 66 0.042 3.986 -2.669 1.00 0.00 N flip ATOM 0 H ASN A 66 0.533 2.375 -6.183 1.00 0.00 H new ATOM 0 HA ASN A 66 0.758 0.092 -4.313 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.979 1.476 -2.406 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.322 1.847 -3.469 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -0.412 3.524 -1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -0.174 4.960 -2.883 1.00 0.00 H new ATOM 614 N PRO A 67 -1.510 0.677 -5.665 1.00 0.00 N ATOM 615 CA PRO A 67 -2.943 0.641 -5.893 1.00 0.00 C ATOM 616 C PRO A 67 -3.654 -0.291 -4.953 1.00 0.00 C ATOM 617 O PRO A 67 -3.219 -0.485 -3.825 1.00 0.00 O ATOM 618 CB PRO A 67 -3.167 0.593 -7.390 1.00 0.00 C ATOM 619 CG PRO A 67 -1.997 -0.282 -7.799 1.00 0.00 C ATOM 620 CD PRO A 67 -0.868 0.086 -6.847 1.00 0.00 C ATOM 0 HA PRO A 67 -3.472 1.547 -5.596 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.129 0.154 -7.654 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.130 1.581 -7.850 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.250 -1.339 -7.719 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.713 -0.100 -8.835 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.285 -0.794 -6.575 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.181 0.793 -7.312 1.00 0.00 H new ATOM 621 N HIS A 68 -4.835 -0.689 -5.428 1.00 0.00 N ATOM 622 CA HIS A 68 -5.617 -1.690 -4.729 1.00 0.00 C ATOM 623 C HIS A 68 -6.951 -1.881 -5.446 1.00 0.00 C ATOM 624 O HIS A 68 -7.687 -0.909 -5.617 1.00 0.00 O ATOM 625 CB HIS A 68 -5.823 -1.204 -3.307 1.00 0.00 C ATOM 626 CG HIS A 68 -6.540 -2.231 -2.525 1.00 0.00 C ATOM 627 ND1 HIS A 68 -7.817 -2.161 -2.211 1.00 0.00 N flip ATOM 628 CD2 HIS A 68 -6.003 -3.373 -2.175 1.00 0.00 C flip ATOM 629 CE1 HIS A 68 -8.135 -3.298 -1.702 1.00 0.00 C flip ATOM 630 NE2 HIS A 68 -7.003 -3.962 -1.671 1.00 0.00 N flip ATOM 0 H HIS A 68 -5.261 -0.334 -6.284 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.106 -2.653 -4.713 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.860 -0.988 -2.844 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.391 -0.274 -3.310 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.985 -3.718 -2.286 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.109 -3.630 -1.375 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -6.934 -4.895 -1.266 1.00 0.00 H new ATOM 633 N PRO A 69 -7.194 -3.120 -5.879 1.00 0.00 N ATOM 634 CA PRO A 69 -8.435 -3.479 -6.580 1.00 0.00 C ATOM 635 C PRO A 69 -9.591 -3.516 -5.582 1.00 0.00 C ATOM 636 O PRO A 69 -9.400 -3.056 -4.464 1.00 0.00 O ATOM 637 CB PRO A 69 -8.115 -4.850 -7.175 1.00 0.00 C ATOM 638 CG PRO A 69 -7.121 -5.476 -6.195 1.00 0.00 C ATOM 639 CD PRO A 69 -6.309 -4.290 -5.686 1.00 0.00 C ATOM 0 HA PRO A 69 -8.744 -2.774 -7.352 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.014 -5.459 -7.271 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.684 -4.758 -8.172 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.633 -5.989 -5.380 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.486 -6.213 -6.687 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.040 -4.415 -4.637 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.378 -4.179 -6.242 1.00 0.00 H new ATOM 640 N LYS A 70 -10.720 -4.095 -5.982 1.00 0.00 N ATOM 641 CA LYS A 70 -11.913 -4.276 -5.135 1.00 0.00 C ATOM 642 C LYS A 70 -12.319 -2.921 -4.545 1.00 0.00 C ATOM 643 O LYS A 70 -13.041 -2.161 -5.192 1.00 0.00 O ATOM 644 CB LYS A 70 -11.646 -5.325 -4.048 1.00 0.00 C ATOM 645 CG LYS A 70 -12.938 -5.623 -3.296 1.00 0.00 C ATOM 646 CD LYS A 70 -12.640 -6.491 -2.085 1.00 0.00 C ATOM 647 CE LYS A 70 -13.949 -6.810 -1.377 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.658 -7.547 -0.148 1.00 0.00 N ATOM 0 H LYS A 70 -10.842 -4.463 -6.926 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.743 -4.649 -5.735 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.256 -6.238 -4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.886 -4.961 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.409 -4.692 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.644 -6.130 -3.954 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.143 -7.411 -2.393 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.961 -5.974 -1.408 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.486 -5.890 -1.146 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.594 -7.401 -2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.389 -7.340 0.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -13.649 -8.567 -0.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.728 -7.258 0.218 1.00 0.00 H new ATOM 653 N GLN A 71 -11.756 -2.605 -3.385 1.00 0.00 N ATOM 654 CA GLN A 71 -11.966 -1.305 -2.759 1.00 0.00 C ATOM 655 C GLN A 71 -13.437 -1.234 -2.364 1.00 0.00 C ATOM 656 O GLN A 71 -14.077 -2.256 -2.113 1.00 0.00 O ATOM 657 CB GLN A 71 -11.544 -0.137 -3.666 1.00 0.00 C ATOM 658 CG GLN A 71 -10.035 -0.051 -3.848 1.00 0.00 C ATOM 659 CD GLN A 71 -9.319 0.428 -2.585 1.00 0.00 C ATOM 660 OE1 GLN A 71 -8.027 0.568 -2.674 1.00 0.00 O flip ATOM 661 NE2 GLN A 71 -9.871 0.760 -1.555 1.00 0.00 N flip ATOM 0 H GLN A 71 -11.149 -3.233 -2.858 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.332 -1.206 -1.878 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.018 -0.250 -4.641 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.909 0.798 -3.241 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.650 -1.031 -4.130 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.810 0.629 -4.670 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -10.882 0.659 -1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.324 1.139 -0.782 1.00 0.00 H new ATOM 665 N ARG A 72 -13.864 -0.015 -2.089 1.00 0.00 N ATOM 666 CA ARG A 72 -15.246 0.249 -1.684 1.00 0.00 C ATOM 667 C ARG A 72 -15.653 1.596 -2.252 1.00 0.00 C ATOM 668 O ARG A 72 -15.032 2.618 -1.948 1.00 0.00 O ATOM 669 CB ARG A 72 -15.533 0.209 -0.172 1.00 0.00 C ATOM 670 CG ARG A 72 -15.412 -1.203 0.435 1.00 0.00 C ATOM 671 CD ARG A 72 -15.043 -1.080 1.918 1.00 0.00 C ATOM 672 NE ARG A 72 -14.213 -2.175 2.472 1.00 0.00 N ATOM 673 CZ ARG A 72 -14.085 -2.396 3.784 1.00 0.00 C ATOM 674 NH1 ARG A 72 -14.671 -1.600 4.672 1.00 0.00 N ATOM 675 NH2 ARG A 72 -13.397 -3.442 4.220 1.00 0.00 N ATOM 0 H ARG A 72 -13.275 0.817 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.837 -0.575 -2.084 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -14.841 0.877 0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -16.538 0.590 0.010 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -16.353 -1.742 0.325 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -14.652 -1.777 -0.096 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -14.512 -0.139 2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -15.964 -1.020 2.498 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.717 -2.787 1.824 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.228 -0.806 4.356 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -14.563 -1.783 5.670 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -12.963 -4.081 3.554 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -13.301 -3.608 5.222 1.00 0.00 H new ATOM 682 N PRO A 73 -16.732 1.560 -3.041 1.00 0.00 N ATOM 683 CA PRO A 73 -17.317 2.761 -3.650 1.00 0.00 C ATOM 684 C PRO A 73 -18.076 3.619 -2.613 1.00 0.00 C ATOM 685 O PRO A 73 -19.160 4.126 -2.878 1.00 0.00 O ATOM 686 CB PRO A 73 -18.204 2.183 -4.756 1.00 0.00 C ATOM 687 CG PRO A 73 -18.676 0.836 -4.206 1.00 0.00 C ATOM 688 CD PRO A 73 -17.480 0.336 -3.404 1.00 0.00 C ATOM 0 HA PRO A 73 -16.582 3.461 -4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.046 2.840 -4.973 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.649 2.059 -5.686 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.561 0.947 -3.579 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.938 0.145 -5.008 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.799 -0.211 -2.517 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.865 -0.344 -3.993 1.00 0.00 H new ATOM 689 N GLY A 74 -17.468 3.751 -1.426 1.00 0.00 N ATOM 690 CA GLY A 74 -18.082 4.454 -0.280 1.00 0.00 C ATOM 691 C GLY A 74 -17.437 4.094 1.067 1.00 0.00 C ATOM 692 O GLY A 74 -17.625 2.931 1.489 1.00 0.00 O ATOM 693 OXT GLY A 74 -16.694 4.953 1.586 1.00 99.99 O ATOM 0 H GLY A 74 -16.540 3.377 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.003 5.530 -0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.145 4.215 -0.242 1.00 0.00 H new