USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.19 K(o=-2.2,f=-4.8!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -4! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -13.183 -1.519 -5.208 1.00 0.00 N ATOM 2 CA THR A 6 -12.212 -2.634 -5.368 1.00 0.00 C ATOM 3 C THR A 6 -10.829 -2.240 -4.856 1.00 0.00 C ATOM 4 O THR A 6 -10.050 -3.091 -4.426 1.00 0.00 O ATOM 5 CB THR A 6 -12.140 -3.010 -6.848 1.00 0.00 C ATOM 6 OG1 THR A 6 -11.307 -4.141 -7.038 1.00 0.00 O ATOM 7 CG2 THR A 6 -11.608 -1.897 -7.725 1.00 0.00 C ATOM 0 HA THR A 6 -12.548 -3.488 -4.780 1.00 0.00 H new ATOM 0 HB THR A 6 -13.168 -3.221 -7.142 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.275 -4.367 -7.991 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.583 -2.231 -8.762 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.257 -1.025 -7.640 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.600 -1.632 -7.405 1.00 0.00 H new ATOM 15 N CYS A 7 -10.529 -0.946 -4.907 1.00 0.00 N ATOM 16 CA CYS A 7 -9.238 -0.443 -4.450 1.00 0.00 C ATOM 17 C CYS A 7 -9.127 -0.529 -2.933 1.00 0.00 C ATOM 18 O CYS A 7 -9.968 -0.003 -2.203 1.00 0.00 O ATOM 19 CB CYS A 7 -9.031 1.000 -4.915 1.00 0.00 C ATOM 20 SG CYS A 7 -7.523 1.250 -5.906 1.00 0.00 S ATOM 0 H CYS A 7 -11.161 -0.227 -5.260 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.458 -1.067 -4.886 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.895 1.309 -5.503 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.991 1.650 -4.041 1.00 0.00 H new ATOM 25 N ILE A 8 -8.086 -1.208 -2.472 1.00 0.00 N ATOM 26 CA ILE A 8 -7.847 -1.389 -1.056 1.00 0.00 C ATOM 27 C ILE A 8 -7.207 -0.152 -0.429 1.00 0.00 C ATOM 28 O ILE A 8 -6.837 0.792 -1.127 1.00 0.00 O ATOM 29 CB ILE A 8 -6.948 -2.630 -0.833 1.00 0.00 C ATOM 30 CG1 ILE A 8 -7.622 -3.597 0.133 1.00 0.00 C ATOM 31 CG2 ILE A 8 -5.558 -2.239 -0.340 1.00 0.00 C ATOM 32 CD1 ILE A 8 -8.008 -4.912 -0.506 1.00 0.00 C ATOM 0 H ILE A 8 -7.387 -1.646 -3.072 1.00 0.00 H new ATOM 0 HA ILE A 8 -8.809 -1.543 -0.567 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.816 -3.130 -1.793 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.950 -3.791 0.969 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.515 -3.125 0.544 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.957 -3.137 -0.195 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.078 -1.596 -1.078 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.645 -1.704 0.606 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.483 -5.552 0.238 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.704 -4.728 -1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.116 -5.404 -0.893 1.00 0.00 H new ATOM 44 N GLY A 9 -7.074 -0.175 0.893 1.00 0.00 N ATOM 45 CA GLY A 9 -6.471 0.936 1.602 1.00 0.00 C ATOM 46 C GLY A 9 -5.148 0.555 2.238 1.00 0.00 C ATOM 47 O GLY A 9 -4.243 1.381 2.350 1.00 0.00 O ATOM 0 H GLY A 9 -7.375 -0.947 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.316 1.765 0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.156 1.288 2.374 1.00 0.00 H new ATOM 51 N HIS A 10 -5.038 -0.705 2.654 1.00 0.00 N ATOM 52 CA HIS A 10 -3.818 -1.203 3.282 1.00 0.00 C ATOM 53 C HIS A 10 -3.954 -2.682 3.639 1.00 0.00 C ATOM 54 O HIS A 10 -5.008 -3.125 4.093 1.00 0.00 O ATOM 55 CB HIS A 10 -3.499 -0.390 4.539 1.00 0.00 C ATOM 56 CG HIS A 10 -4.623 -0.355 5.528 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.624 0.592 5.497 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.902 -1.160 6.580 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.470 0.369 6.487 1.00 0.00 C ATOM 60 NE2 HIS A 10 -6.055 -0.689 7.159 1.00 0.00 N ATOM 0 H HIS A 10 -5.780 -1.399 2.567 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.001 -1.094 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.615 -0.810 5.020 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.249 0.630 4.249 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.325 -2.014 6.904 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.351 0.953 6.709 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.516 -1.091 7.975 1.00 0.00 H new ATOM 69 N TYR A 11 -2.878 -3.439 3.432 1.00 0.00 N ATOM 70 CA TYR A 11 -2.872 -4.867 3.733 1.00 0.00 C ATOM 71 C TYR A 11 -3.873 -5.619 2.862 1.00 0.00 C ATOM 72 O TYR A 11 -4.970 -5.957 3.310 1.00 0.00 O ATOM 73 CB TYR A 11 -3.185 -5.103 5.213 1.00 0.00 C ATOM 74 CG TYR A 11 -2.064 -4.693 6.139 1.00 0.00 C ATOM 75 CD1 TYR A 11 -1.604 -3.382 6.164 1.00 0.00 C ATOM 76 CD2 TYR A 11 -1.465 -5.613 6.988 1.00 0.00 C ATOM 77 CE1 TYR A 11 -0.580 -3.001 7.008 1.00 0.00 C ATOM 78 CE2 TYR A 11 -0.440 -5.240 7.836 1.00 0.00 C ATOM 79 CZ TYR A 11 0.000 -3.933 7.842 1.00 0.00 C ATOM 80 OH TYR A 11 1.020 -3.558 8.685 1.00 0.00 O ATOM 0 H TYR A 11 -1.998 -3.085 3.056 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.875 -5.249 3.515 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.086 -4.549 5.478 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.404 -6.160 5.366 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.055 -2.649 5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.806 -6.638 6.986 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.235 -1.978 7.015 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.014 -5.969 8.491 1.00 0.00 H new ATOM 0 HH TYR A 11 1.316 -4.334 9.205 1.00 0.00 H new ATOM 90 N GLN A 12 -3.486 -5.885 1.619 1.00 0.00 N ATOM 91 CA GLN A 12 -4.348 -6.606 0.686 1.00 0.00 C ATOM 92 C GLN A 12 -3.836 -8.024 0.466 1.00 0.00 C ATOM 93 O GLN A 12 -2.631 -8.249 0.366 1.00 0.00 O ATOM 94 CB GLN A 12 -4.430 -5.865 -0.651 1.00 0.00 C ATOM 95 CG GLN A 12 -5.246 -6.590 -1.711 1.00 0.00 C ATOM 96 CD GLN A 12 -4.691 -6.395 -3.109 1.00 0.00 C ATOM 97 OE1 GLN A 12 -4.241 -7.346 -3.749 1.00 0.00 O ATOM 98 NE2 GLN A 12 -4.720 -5.157 -3.590 1.00 0.00 N ATOM 0 H GLN A 12 -2.582 -5.613 1.233 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.347 -6.660 1.120 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.865 -4.880 -0.483 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.420 -5.707 -1.030 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.271 -7.655 -1.479 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.275 -6.232 -1.680 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.102 -4.399 -3.025 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.360 -4.965 -4.525 1.00 0.00 H new ATOM 107 N LYS A 13 -4.758 -8.979 0.393 1.00 0.00 N ATOM 108 CA LYS A 13 -4.395 -10.374 0.184 1.00 0.00 C ATOM 109 C LYS A 13 -4.097 -10.648 -1.287 1.00 0.00 C ATOM 110 O LYS A 13 -5.001 -10.935 -2.071 1.00 0.00 O ATOM 111 CB LYS A 13 -5.520 -11.293 0.666 1.00 0.00 C ATOM 112 CG LYS A 13 -6.021 -10.961 2.062 1.00 0.00 C ATOM 113 CD LYS A 13 -5.292 -11.771 3.123 1.00 0.00 C ATOM 114 CE LYS A 13 -6.178 -12.033 4.330 1.00 0.00 C ATOM 115 NZ LYS A 13 -5.384 -12.173 5.582 1.00 0.00 N ATOM 0 H LYS A 13 -5.761 -8.811 0.476 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.493 -10.577 0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.353 -11.231 -0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.167 -12.324 0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.883 -9.897 2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.091 -11.160 2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.965 -12.720 2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.395 -11.237 3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.891 -11.216 4.442 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.758 -12.941 4.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.025 -12.351 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.722 -12.969 5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.850 -11.297 5.754 1.00 0.00 H new ATOM 129 N CYS A 14 -2.823 -10.558 -1.653 1.00 0.00 N ATOM 130 CA CYS A 14 -2.402 -10.797 -3.029 1.00 0.00 C ATOM 131 C CYS A 14 -1.417 -11.958 -3.098 1.00 0.00 C ATOM 132 O CYS A 14 -0.481 -11.945 -3.900 1.00 0.00 O ATOM 133 CB CYS A 14 -1.767 -9.536 -3.618 1.00 0.00 C ATOM 134 SG CYS A 14 -0.503 -8.769 -2.551 1.00 0.00 S ATOM 0 H CYS A 14 -2.063 -10.321 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.284 -11.055 -3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.314 -9.785 -4.578 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.552 -8.806 -3.816 1.00 0.00 H new ATOM 139 N VAL A 15 -1.633 -12.960 -2.253 1.00 0.00 N ATOM 140 CA VAL A 15 -0.765 -14.130 -2.215 1.00 0.00 C ATOM 141 C VAL A 15 -1.078 -15.084 -3.364 1.00 0.00 C ATOM 142 O VAL A 15 -0.184 -15.737 -3.903 1.00 0.00 O ATOM 143 CB VAL A 15 -0.900 -14.883 -0.876 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.317 -15.407 -0.694 1.00 0.00 C ATOM 145 CG2 VAL A 15 0.112 -16.017 -0.794 1.00 0.00 C ATOM 0 H VAL A 15 -2.403 -12.985 -1.584 1.00 0.00 H new ATOM 0 HA VAL A 15 0.259 -13.772 -2.318 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.692 -14.183 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.390 -15.935 0.257 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.017 -14.572 -0.700 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.560 -16.090 -1.508 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.001 -16.536 0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.059 -16.717 -1.611 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.121 -15.611 -0.870 1.00 0.00 H new ATOM 155 N ASN A 16 -2.352 -15.162 -3.732 1.00 0.00 N ATOM 156 CA ASN A 16 -2.782 -16.037 -4.817 1.00 0.00 C ATOM 157 C ASN A 16 -3.127 -15.229 -6.065 1.00 0.00 C ATOM 158 O ASN A 16 -3.002 -15.718 -7.187 1.00 0.00 O ATOM 159 CB ASN A 16 -3.991 -16.867 -4.380 1.00 0.00 C ATOM 160 CG ASN A 16 -3.598 -18.245 -3.887 1.00 0.00 C ATOM 161 OD1 ASN A 16 -2.646 -18.395 -3.120 1.00 0.00 O ATOM 162 ND2 ASN A 16 -4.330 -19.263 -4.326 1.00 0.00 N ATOM 0 H ASN A 16 -3.105 -14.630 -3.295 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.958 -16.708 -5.059 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.524 -16.339 -3.589 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.682 -16.967 -5.217 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.112 -20.214 -4.028 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.110 -19.094 -4.961 1.00 0.00 H new ATOM 169 N ALA A 17 -3.561 -13.989 -5.861 1.00 0.00 N ATOM 170 CA ALA A 17 -3.924 -13.114 -6.969 1.00 0.00 C ATOM 171 C ALA A 17 -3.346 -11.717 -6.776 1.00 0.00 C ATOM 172 O ALA A 17 -2.641 -11.454 -5.802 1.00 0.00 O ATOM 173 CB ALA A 17 -5.437 -13.047 -7.114 1.00 0.00 C ATOM 0 H ALA A 17 -3.670 -13.568 -4.938 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.501 -13.530 -7.883 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.694 -12.390 -7.945 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.829 -14.046 -7.306 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.874 -12.657 -6.195 1.00 0.00 H new ATOM 179 N ASP A 18 -3.650 -10.823 -7.712 1.00 0.00 N ATOM 180 CA ASP A 18 -3.161 -9.450 -7.646 1.00 0.00 C ATOM 181 C ASP A 18 -4.309 -8.458 -7.803 1.00 0.00 C ATOM 182 O ASP A 18 -4.607 -8.006 -8.908 1.00 0.00 O ATOM 183 CB ASP A 18 -2.110 -9.209 -8.731 1.00 0.00 C ATOM 184 CG ASP A 18 -0.695 -9.379 -8.214 1.00 0.00 C ATOM 185 OD1 ASP A 18 -0.439 -10.370 -7.499 1.00 0.00 O ATOM 186 OD2 ASP A 18 0.158 -8.520 -8.522 1.00 0.00 O ATOM 0 H ASP A 18 -4.232 -11.025 -8.525 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.704 -9.298 -6.668 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.278 -9.902 -9.556 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.229 -8.202 -9.131 1.00 0.00 H new ATOM 191 N LYS A 19 -4.950 -8.123 -6.688 1.00 0.00 N ATOM 192 CA LYS A 19 -6.066 -7.184 -6.701 1.00 0.00 C ATOM 193 C LYS A 19 -5.568 -5.742 -6.630 1.00 0.00 C ATOM 194 O LYS A 19 -4.464 -5.482 -6.155 1.00 0.00 O ATOM 195 CB LYS A 19 -7.011 -7.467 -5.531 1.00 0.00 C ATOM 196 CG LYS A 19 -7.386 -8.935 -5.394 1.00 0.00 C ATOM 197 CD LYS A 19 -7.319 -9.397 -3.946 1.00 0.00 C ATOM 198 CE LYS A 19 -8.684 -9.337 -3.280 1.00 0.00 C ATOM 199 NZ LYS A 19 -8.577 -9.050 -1.822 1.00 0.00 N ATOM 0 H LYS A 19 -4.716 -8.487 -5.765 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.607 -7.316 -7.638 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.541 -7.133 -4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.920 -6.879 -5.658 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.393 -9.091 -5.780 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.714 -9.541 -6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.937 -10.417 -3.906 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.616 -8.772 -3.395 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.288 -8.566 -3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.202 -10.285 -3.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.529 -9.017 -1.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.022 -9.799 -1.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.106 -8.134 -1.682 1.00 0.00 H new ATOM 213 N PRO A 20 -6.381 -4.784 -7.108 1.00 0.00 N ATOM 214 CA PRO A 20 -6.018 -3.363 -7.100 1.00 0.00 C ATOM 215 C PRO A 20 -5.607 -2.878 -5.714 1.00 0.00 C ATOM 216 O PRO A 20 -6.436 -2.770 -4.811 1.00 0.00 O ATOM 217 CB PRO A 20 -7.302 -2.662 -7.552 1.00 0.00 C ATOM 218 CG PRO A 20 -8.040 -3.690 -8.336 1.00 0.00 C ATOM 219 CD PRO A 20 -7.715 -5.010 -7.695 1.00 0.00 C ATOM 0 HA PRO A 20 -5.159 -3.160 -7.740 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.887 -2.320 -6.699 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -7.081 -1.784 -8.160 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.113 -3.500 -8.316 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.733 -3.678 -9.382 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.448 -5.279 -6.935 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.701 -5.819 -8.425 1.00 0.00 H new ATOM 227 N CYS A 21 -4.320 -2.584 -5.553 1.00 0.00 N ATOM 228 CA CYS A 21 -3.799 -2.109 -4.278 1.00 0.00 C ATOM 229 C CYS A 21 -3.525 -0.608 -4.330 1.00 0.00 C ATOM 230 O CYS A 21 -2.413 -0.181 -4.639 1.00 0.00 O ATOM 231 CB CYS A 21 -2.518 -2.861 -3.914 1.00 0.00 C ATOM 232 SG CYS A 21 -1.948 -2.577 -2.206 1.00 0.00 S ATOM 0 H CYS A 21 -3.620 -2.667 -6.290 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.551 -2.298 -3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.683 -3.929 -4.058 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.727 -2.565 -4.603 1.00 0.00 H new ATOM 237 N CYS A 22 -4.546 0.185 -4.024 1.00 0.00 N ATOM 238 CA CYS A 22 -4.417 1.639 -4.036 1.00 0.00 C ATOM 239 C CYS A 22 -3.330 2.097 -3.067 1.00 0.00 C ATOM 240 O CYS A 22 -3.055 1.432 -2.068 1.00 0.00 O ATOM 241 CB CYS A 22 -5.752 2.293 -3.674 1.00 0.00 C ATOM 242 SG CYS A 22 -6.687 2.919 -5.107 1.00 0.00 S ATOM 0 H CYS A 22 -5.472 -0.154 -3.764 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.132 1.946 -5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.367 1.568 -3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.565 3.118 -2.987 1.00 0.00 H new ATOM 247 N SER A 23 -2.716 3.235 -3.371 1.00 0.00 N ATOM 248 CA SER A 23 -1.660 3.783 -2.527 1.00 0.00 C ATOM 249 C SER A 23 -2.207 4.864 -1.601 1.00 0.00 C ATOM 250 O SER A 23 -3.419 5.058 -1.506 1.00 0.00 O ATOM 251 CB SER A 23 -0.535 4.357 -3.392 1.00 0.00 C ATOM 252 OG SER A 23 -0.874 5.642 -3.882 1.00 0.00 O ATOM 0 H SER A 23 -2.931 3.796 -4.195 1.00 0.00 H new ATOM 0 HA SER A 23 -1.263 2.974 -1.914 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.383 4.418 -2.807 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.336 3.686 -4.228 1.00 0.00 H new ATOM 0 HG SER A 23 -0.139 5.988 -4.430 1.00 0.00 H new ATOM 258 N LYS A 24 -1.306 5.566 -0.922 1.00 0.00 N ATOM 259 CA LYS A 24 -1.698 6.629 -0.003 1.00 0.00 C ATOM 260 C LYS A 24 -0.701 7.781 -0.046 1.00 0.00 C ATOM 261 O LYS A 24 0.424 7.660 0.439 1.00 0.00 O ATOM 262 CB LYS A 24 -1.807 6.085 1.423 1.00 0.00 C ATOM 263 CG LYS A 24 -2.903 5.048 1.597 1.00 0.00 C ATOM 264 CD LYS A 24 -3.043 4.624 3.050 1.00 0.00 C ATOM 265 CE LYS A 24 -4.074 5.470 3.781 1.00 0.00 C ATOM 266 NZ LYS A 24 -3.961 5.330 5.259 1.00 0.00 N ATOM 0 H LYS A 24 -0.299 5.418 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.672 7.005 -0.316 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.852 5.643 1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.991 6.914 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.850 5.455 1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.681 4.176 0.982 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.333 3.574 3.097 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.078 4.711 3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.946 6.517 3.505 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.075 5.177 3.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.681 5.922 5.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.108 4.336 5.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.015 5.634 5.565 1.00 0.00 H new ATOM 280 N THR A 25 -1.120 8.898 -0.630 1.00 0.00 N ATOM 281 CA THR A 25 -0.262 10.074 -0.737 1.00 0.00 C ATOM 282 C THR A 25 -1.080 11.356 -0.624 1.00 0.00 C ATOM 283 O THR A 25 -2.021 11.574 -1.387 1.00 0.00 O ATOM 284 CB THR A 25 0.498 10.056 -2.064 1.00 0.00 C ATOM 285 OG1 THR A 25 1.345 11.186 -2.173 1.00 0.00 O ATOM 286 CG2 THR A 25 -0.411 10.044 -3.274 1.00 0.00 C ATOM 0 H THR A 25 -2.048 9.015 -1.037 1.00 0.00 H new ATOM 0 HA THR A 25 0.454 10.047 0.085 1.00 0.00 H new ATOM 0 HB THR A 25 1.074 9.131 -2.054 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.823 11.155 -3.028 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.192 10.031 -4.182 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.043 9.156 -3.246 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.038 10.936 -3.267 1.00 0.00 H new ATOM 294 N VAL A 26 -0.714 12.203 0.333 1.00 0.00 N ATOM 295 CA VAL A 26 -1.413 13.465 0.546 1.00 0.00 C ATOM 296 C VAL A 26 -0.775 14.262 1.681 1.00 0.00 C ATOM 297 O VAL A 26 -1.299 14.309 2.793 1.00 0.00 O ATOM 298 CB VAL A 26 -2.905 13.233 0.860 1.00 0.00 C ATOM 299 CG1 VAL A 26 -3.066 12.361 2.097 1.00 0.00 C ATOM 300 CG2 VAL A 26 -3.631 14.560 1.030 1.00 0.00 C ATOM 0 H VAL A 26 0.063 12.038 0.973 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.332 14.035 -0.379 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.355 12.708 0.017 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.126 12.210 2.300 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.588 11.396 1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.599 12.851 2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.682 14.374 1.251 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.181 15.118 1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.551 15.139 0.110 1.00 0.00 H new ATOM 310 N ARG A 27 0.361 14.888 1.390 1.00 0.00 N ATOM 311 CA ARG A 27 1.072 15.684 2.384 1.00 0.00 C ATOM 312 C ARG A 27 1.467 17.042 1.811 1.00 0.00 C ATOM 313 O ARG A 27 2.431 17.150 1.054 1.00 0.00 O ATOM 314 CB ARG A 27 2.317 14.940 2.869 1.00 0.00 C ATOM 315 CG ARG A 27 2.874 15.474 4.179 1.00 0.00 C ATOM 316 CD ARG A 27 2.248 14.775 5.376 1.00 0.00 C ATOM 317 NE ARG A 27 2.377 15.563 6.599 1.00 0.00 N ATOM 318 CZ ARG A 27 1.598 16.598 6.902 1.00 0.00 C ATOM 319 NH1 ARG A 27 0.630 16.973 6.073 1.00 0.00 N ATOM 320 NH2 ARG A 27 1.783 17.259 8.036 1.00 0.00 N ATOM 0 H ARG A 27 0.809 14.859 0.474 1.00 0.00 H new ATOM 0 HA ARG A 27 0.403 15.847 3.229 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.075 13.884 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.090 15.004 2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.955 15.335 4.200 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.689 16.546 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.193 14.587 5.175 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.723 13.804 5.518 1.00 0.00 H new ATOM 0 HE ARG A 27 3.109 15.304 7.261 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.482 16.467 5.200 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.035 17.767 6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.523 16.974 8.677 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.185 18.052 8.267 1.00 0.00 H new ATOM 334 N TYR A 28 0.715 18.075 2.177 1.00 0.00 N ATOM 335 CA TYR A 28 0.985 19.425 1.698 1.00 0.00 C ATOM 336 C TYR A 28 2.138 20.056 2.473 1.00 0.00 C ATOM 337 O TYR A 28 2.517 19.577 3.541 1.00 0.00 O ATOM 338 CB TYR A 28 -0.267 20.295 1.826 1.00 0.00 C ATOM 339 CG TYR A 28 -1.283 20.059 0.732 1.00 0.00 C ATOM 340 CD1 TYR A 28 -1.968 18.854 0.643 1.00 0.00 C ATOM 341 CD2 TYR A 28 -1.558 21.042 -0.211 1.00 0.00 C ATOM 342 CE1 TYR A 28 -2.898 18.635 -0.356 1.00 0.00 C ATOM 343 CE2 TYR A 28 -2.486 20.830 -1.212 1.00 0.00 C ATOM 344 CZ TYR A 28 -3.154 19.626 -1.280 1.00 0.00 C ATOM 345 OH TYR A 28 -4.079 19.410 -2.275 1.00 0.00 O ATOM 0 H TYR A 28 -0.086 18.003 2.804 1.00 0.00 H new ATOM 0 HA TYR A 28 1.268 19.361 0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.735 20.104 2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.028 21.344 1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.771 18.076 1.366 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.038 21.987 -0.160 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.422 17.692 -0.413 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.687 21.604 -1.938 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.142 20.207 -2.842 1.00 0.00 H new ATOM 355 N GLY A 29 2.691 21.134 1.927 1.00 0.00 N ATOM 356 CA GLY A 29 3.794 21.814 2.580 1.00 0.00 C ATOM 357 C GLY A 29 5.119 21.567 1.887 1.00 0.00 C ATOM 358 O GLY A 29 5.155 21.190 0.716 1.00 0.00 O ATOM 0 H GLY A 29 2.395 21.549 1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.594 22.885 2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.861 21.480 3.615 1.00 0.00 H new ATOM 362 N ASP A 30 6.213 21.779 2.613 1.00 0.00 N ATOM 363 CA ASP A 30 7.548 21.578 2.061 1.00 0.00 C ATOM 364 C ASP A 30 7.828 20.095 1.842 1.00 0.00 C ATOM 365 O ASP A 30 7.922 19.632 0.706 1.00 0.00 O ATOM 366 CB ASP A 30 8.603 22.177 2.993 1.00 0.00 C ATOM 367 CG ASP A 30 9.714 22.877 2.235 1.00 0.00 C ATOM 368 OD1 ASP A 30 10.456 22.190 1.503 1.00 0.00 O ATOM 369 OD2 ASP A 30 9.842 24.111 2.374 1.00 0.00 O ATOM 0 H ASP A 30 6.201 22.090 3.584 1.00 0.00 H new ATOM 0 HA ASP A 30 7.596 22.084 1.097 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.126 22.886 3.669 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.030 21.386 3.610 1.00 0.00 H new ATOM 374 N SER A 31 7.961 19.355 2.938 1.00 0.00 N ATOM 375 CA SER A 31 8.231 17.923 2.866 1.00 0.00 C ATOM 376 C SER A 31 7.001 17.162 2.382 1.00 0.00 C ATOM 377 O SER A 31 5.875 17.464 2.777 1.00 0.00 O ATOM 378 CB SER A 31 8.664 17.396 4.235 1.00 0.00 C ATOM 379 OG SER A 31 10.052 17.593 4.442 1.00 0.00 O ATOM 0 H SER A 31 7.886 19.723 3.886 1.00 0.00 H new ATOM 0 HA SER A 31 9.039 17.766 2.151 1.00 0.00 H new ATOM 0 HB2 SER A 31 8.101 17.903 5.018 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.429 16.334 4.310 1.00 0.00 H new ATOM 0 HG SER A 31 10.303 17.249 5.325 1.00 0.00 H new ATOM 385 N LYS A 32 7.225 16.173 1.522 1.00 0.00 N ATOM 386 CA LYS A 32 6.136 15.368 0.983 1.00 0.00 C ATOM 387 C LYS A 32 6.266 13.912 1.425 1.00 0.00 C ATOM 388 O LYS A 32 7.114 13.174 0.922 1.00 0.00 O ATOM 389 CB LYS A 32 6.120 15.454 -0.547 1.00 0.00 C ATOM 390 CG LYS A 32 4.833 16.036 -1.109 1.00 0.00 C ATOM 391 CD LYS A 32 4.999 17.501 -1.477 1.00 0.00 C ATOM 392 CE LYS A 32 5.252 17.676 -2.966 1.00 0.00 C ATOM 393 NZ LYS A 32 6.698 17.871 -3.265 1.00 0.00 N ATOM 0 H LYS A 32 8.151 15.910 1.184 1.00 0.00 H new ATOM 0 HA LYS A 32 5.197 15.762 1.371 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.960 16.065 -0.877 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.269 14.457 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.531 15.470 -1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.034 15.932 -0.375 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.103 18.053 -1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.829 17.927 -0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.885 16.800 -3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.687 18.533 -3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.828 17.986 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.042 18.721 -2.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.235 17.042 -2.939 1.00 0.00 H new ATOM 407 N ASN A 33 5.421 13.508 2.366 1.00 0.00 N ATOM 408 CA ASN A 33 5.441 12.142 2.875 1.00 0.00 C ATOM 409 C ASN A 33 4.464 11.258 2.105 1.00 0.00 C ATOM 410 O ASN A 33 3.269 11.230 2.404 1.00 0.00 O ATOM 411 CB ASN A 33 5.097 12.125 4.366 1.00 0.00 C ATOM 412 CG ASN A 33 5.907 11.100 5.136 1.00 0.00 C ATOM 413 OD1 ASN A 33 5.628 9.902 5.077 1.00 0.00 O ATOM 414 ND2 ASN A 33 6.916 11.566 5.860 1.00 0.00 N ATOM 0 H ASN A 33 4.714 14.107 2.792 1.00 0.00 H new ATOM 0 HA ASN A 33 6.447 11.745 2.737 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.274 13.114 4.788 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.035 11.911 4.488 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.498 10.923 6.398 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.110 12.567 5.879 1.00 0.00 H new ATOM 421 N VAL A 34 4.979 10.540 1.113 1.00 0.00 N ATOM 422 CA VAL A 34 4.152 9.656 0.300 1.00 0.00 C ATOM 423 C VAL A 34 4.189 8.226 0.829 1.00 0.00 C ATOM 424 O VAL A 34 5.259 7.685 1.108 1.00 0.00 O ATOM 425 CB VAL A 34 4.605 9.656 -1.172 1.00 0.00 C ATOM 426 CG1 VAL A 34 4.229 10.966 -1.848 1.00 0.00 C ATOM 427 CG2 VAL A 34 6.103 9.409 -1.270 1.00 0.00 C ATOM 0 H VAL A 34 5.965 10.553 0.853 1.00 0.00 H new ATOM 0 HA VAL A 34 3.133 10.037 0.359 1.00 0.00 H new ATOM 0 HB VAL A 34 4.091 8.846 -1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.557 10.947 -2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.147 11.097 -1.812 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.712 11.794 -1.330 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.405 9.412 -2.317 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.637 10.195 -0.736 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.342 8.442 -0.827 1.00 0.00 H new ATOM 437 N ARG A 35 3.013 7.621 0.966 1.00 0.00 N ATOM 438 CA ARG A 35 2.912 6.253 1.462 1.00 0.00 C ATOM 439 C ARG A 35 2.393 5.316 0.375 1.00 0.00 C ATOM 440 O ARG A 35 1.191 5.255 0.115 1.00 0.00 O ATOM 441 CB ARG A 35 1.988 6.198 2.681 1.00 0.00 C ATOM 442 CG ARG A 35 2.255 5.012 3.594 1.00 0.00 C ATOM 443 CD ARG A 35 3.614 5.121 4.270 1.00 0.00 C ATOM 444 NE ARG A 35 3.493 5.423 5.694 1.00 0.00 N ATOM 445 CZ ARG A 35 4.498 5.867 6.445 1.00 0.00 C ATOM 446 NH1 ARG A 35 5.698 6.063 5.913 1.00 0.00 N ATOM 447 NH2 ARG A 35 4.304 6.116 7.733 1.00 0.00 N ATOM 0 H ARG A 35 2.118 8.056 0.741 1.00 0.00 H new ATOM 0 HA ARG A 35 3.910 5.925 1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.100 7.119 3.253 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.953 6.158 2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.474 4.953 4.352 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.208 4.089 3.016 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.159 4.185 4.143 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.200 5.900 3.783 1.00 0.00 H new ATOM 0 HE ARG A 35 2.585 5.286 6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.854 5.873 4.923 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.464 6.403 6.494 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.384 5.967 8.148 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.074 6.456 8.308 1.00 0.00 H new ATOM 461 N LYS A 36 3.308 4.589 -0.258 1.00 0.00 N ATOM 462 CA LYS A 36 2.945 3.655 -1.318 1.00 0.00 C ATOM 463 C LYS A 36 2.432 2.342 -0.734 1.00 0.00 C ATOM 464 O LYS A 36 2.157 2.250 0.462 1.00 0.00 O ATOM 465 CB LYS A 36 4.149 3.391 -2.226 1.00 0.00 C ATOM 466 CG LYS A 36 3.826 3.485 -3.709 1.00 0.00 C ATOM 467 CD LYS A 36 3.345 4.878 -4.086 1.00 0.00 C ATOM 468 CE LYS A 36 3.927 5.327 -5.417 1.00 0.00 C ATOM 469 NZ LYS A 36 3.192 6.492 -5.982 1.00 0.00 N ATOM 0 H LYS A 36 4.307 4.629 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 36 2.146 4.104 -1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.936 4.106 -1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.545 2.398 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.712 3.234 -4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.060 2.753 -3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.256 4.885 -4.143 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.628 5.585 -3.307 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.976 5.590 -5.284 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.894 4.499 -6.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.621 6.766 -6.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.196 6.234 -6.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.245 7.291 -5.318 1.00 0.00 H new ATOM 483 N PHE A 37 2.305 1.329 -1.585 1.00 0.00 N ATOM 484 CA PHE A 37 1.827 0.019 -1.156 1.00 0.00 C ATOM 485 C PHE A 37 2.229 -1.058 -2.158 1.00 0.00 C ATOM 486 O PHE A 37 1.771 -1.057 -3.301 1.00 0.00 O ATOM 487 CB PHE A 37 0.306 0.036 -0.991 1.00 0.00 C ATOM 488 CG PHE A 37 -0.145 0.436 0.385 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.181 -0.491 1.415 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.536 1.739 0.648 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.598 -0.127 2.680 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.953 2.110 1.912 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.985 1.176 2.929 1.00 0.00 C ATOM 0 H PHE A 37 2.527 1.390 -2.579 1.00 0.00 H new ATOM 0 HA PHE A 37 2.286 -0.212 -0.195 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.122 0.725 -1.719 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.087 -0.955 -1.219 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.121 -1.511 1.226 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.515 2.473 -0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.622 -0.859 3.473 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.254 3.129 2.105 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.312 1.464 3.917 1.00 0.00 H new ATOM 503 N ILE A 38 3.092 -1.973 -1.727 1.00 0.00 N ATOM 504 CA ILE A 38 3.558 -3.050 -2.591 1.00 0.00 C ATOM 505 C ILE A 38 3.055 -4.404 -2.107 1.00 0.00 C ATOM 506 O ILE A 38 2.740 -4.576 -0.930 1.00 0.00 O ATOM 507 CB ILE A 38 5.094 -3.083 -2.642 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.661 -3.137 -1.224 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.628 -1.869 -3.387 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.856 -4.049 -1.083 1.00 0.00 C ATOM 0 H ILE A 38 3.482 -1.989 -0.785 1.00 0.00 H new ATOM 0 HA ILE A 38 3.161 -2.856 -3.587 1.00 0.00 H new ATOM 0 HB ILE A 38 5.410 -3.977 -3.179 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.945 -2.130 -0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.879 -3.469 -0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.717 -1.908 -3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.240 -1.867 -4.406 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.310 -0.960 -2.876 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.204 -4.036 -0.050 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.573 -5.065 -1.358 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.656 -3.705 -1.739 1.00 0.00 H new ATOM 522 N CYS A 39 2.991 -5.367 -3.021 1.00 0.00 N ATOM 523 CA CYS A 39 2.535 -6.711 -2.685 1.00 0.00 C ATOM 524 C CYS A 39 3.710 -7.581 -2.252 1.00 0.00 C ATOM 525 O CYS A 39 4.439 -8.117 -3.087 1.00 0.00 O ATOM 526 CB CYS A 39 1.824 -7.347 -3.881 1.00 0.00 C ATOM 527 SG CYS A 39 1.227 -9.041 -3.578 1.00 0.00 S ATOM 0 H CYS A 39 3.249 -5.242 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 39 1.831 -6.637 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.978 -6.720 -4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.507 -7.361 -4.731 1.00 0.00 H new ATOM 532 N ASP A 40 3.893 -7.714 -0.942 1.00 0.00 N ATOM 533 CA ASP A 40 4.984 -8.515 -0.400 1.00 0.00 C ATOM 534 C ASP A 40 4.637 -10.000 -0.427 1.00 0.00 C ATOM 535 O ASP A 40 3.690 -10.438 0.225 1.00 0.00 O ATOM 536 CB ASP A 40 5.302 -8.078 1.030 1.00 0.00 C ATOM 537 CG ASP A 40 6.791 -8.081 1.318 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.535 -7.378 0.603 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.212 -8.787 2.258 1.00 0.00 O ATOM 0 H ASP A 40 3.300 -7.277 -0.237 1.00 0.00 H new ATOM 0 HA ASP A 40 5.863 -8.357 -1.025 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.904 -7.077 1.198 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.798 -8.743 1.731 1.00 0.00 H new ATOM 544 N ARG A 41 5.414 -10.768 -1.183 1.00 0.00 N ATOM 545 CA ARG A 41 5.193 -12.205 -1.295 1.00 0.00 C ATOM 546 C ARG A 41 6.259 -12.983 -0.528 1.00 0.00 C ATOM 547 O ARG A 41 6.537 -14.142 -0.837 1.00 0.00 O ATOM 548 CB ARG A 41 5.194 -12.627 -2.765 1.00 0.00 C ATOM 549 CG ARG A 41 3.802 -12.723 -3.369 1.00 0.00 C ATOM 550 CD ARG A 41 3.859 -12.996 -4.864 1.00 0.00 C ATOM 551 NE ARG A 41 2.938 -12.142 -5.611 1.00 0.00 N ATOM 552 CZ ARG A 41 3.169 -10.859 -5.880 1.00 0.00 C ATOM 553 NH1 ARG A 41 4.288 -10.278 -5.465 1.00 0.00 N ATOM 554 NH2 ARG A 41 2.278 -10.155 -6.564 1.00 0.00 N ATOM 0 H ARG A 41 6.203 -10.419 -1.728 1.00 0.00 H new ATOM 0 HA ARG A 41 4.221 -12.433 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.782 -11.912 -3.340 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.689 -13.594 -2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.244 -13.518 -2.874 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.261 -11.794 -3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 41 4.875 -12.835 -5.224 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.616 -14.042 -5.051 1.00 0.00 H new ATOM 0 HE ARG A 41 2.067 -12.553 -5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.976 -10.815 -4.937 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.460 -9.295 -5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.416 -10.597 -6.884 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.454 -9.172 -6.770 1.00 0.00 H new ATOM 568 N ASP A 42 6.850 -12.341 0.473 1.00 0.00 N ATOM 569 CA ASP A 42 7.884 -12.973 1.284 1.00 0.00 C ATOM 570 C ASP A 42 7.329 -13.378 2.645 1.00 0.00 C ATOM 571 O ASP A 42 7.754 -14.376 3.229 1.00 0.00 O ATOM 572 CB ASP A 42 9.071 -12.027 1.465 1.00 0.00 C ATOM 573 CG ASP A 42 9.575 -11.474 0.145 1.00 0.00 C ATOM 574 OD1 ASP A 42 9.919 -12.282 -0.744 1.00 0.00 O ATOM 575 OD2 ASP A 42 9.626 -10.235 0.002 1.00 0.00 O ATOM 0 H ASP A 42 6.631 -11.382 0.743 1.00 0.00 H new ATOM 0 HA ASP A 42 8.222 -13.870 0.765 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.779 -11.201 2.114 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.881 -12.556 1.967 1.00 0.00 H new ATOM 580 N GLY A 43 6.377 -12.597 3.147 1.00 0.00 N ATOM 581 CA GLY A 43 5.779 -12.891 4.436 1.00 0.00 C ATOM 582 C GLY A 43 4.553 -13.774 4.316 1.00 0.00 C ATOM 583 O GLY A 43 4.611 -14.970 4.602 1.00 0.00 O ATOM 0 H GLY A 43 6.009 -11.766 2.684 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.516 -13.382 5.072 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.505 -11.958 4.928 1.00 0.00 H new ATOM 587 N GLU A 44 3.439 -13.184 3.894 1.00 0.00 N ATOM 588 CA GLU A 44 2.193 -13.926 3.737 1.00 0.00 C ATOM 589 C GLU A 44 1.440 -13.469 2.491 1.00 0.00 C ATOM 590 O GLU A 44 0.214 -13.558 2.428 1.00 0.00 O ATOM 591 CB GLU A 44 1.311 -13.748 4.975 1.00 0.00 C ATOM 592 CG GLU A 44 1.448 -14.874 5.987 1.00 0.00 C ATOM 593 CD GLU A 44 0.154 -15.635 6.194 1.00 0.00 C ATOM 594 OE1 GLU A 44 -0.849 -15.004 6.591 1.00 0.00 O ATOM 595 OE2 GLU A 44 0.141 -16.862 5.959 1.00 0.00 O ATOM 0 H GLU A 44 3.374 -12.195 3.655 1.00 0.00 H new ATOM 0 HA GLU A 44 2.439 -14.982 3.623 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.563 -12.804 5.458 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.269 -13.677 4.662 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.222 -15.565 5.653 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.779 -14.462 6.940 1.00 0.00 H new ATOM 602 N GLY A 45 2.182 -12.980 1.500 1.00 0.00 N ATOM 603 CA GLY A 45 1.566 -12.517 0.270 1.00 0.00 C ATOM 604 C GLY A 45 0.505 -11.461 0.510 1.00 0.00 C ATOM 605 O GLY A 45 -0.662 -11.657 0.171 1.00 0.00 O ATOM 0 H GLY A 45 3.198 -12.897 1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.335 -12.111 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.119 -13.365 -0.249 1.00 0.00 H new ATOM 609 N VAL A 46 0.909 -10.339 1.097 1.00 0.00 N ATOM 610 CA VAL A 46 -0.019 -9.250 1.380 1.00 0.00 C ATOM 611 C VAL A 46 0.514 -7.922 0.854 1.00 0.00 C ATOM 612 O VAL A 46 1.714 -7.771 0.626 1.00 0.00 O ATOM 613 CB VAL A 46 -0.292 -9.116 2.893 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.493 -8.216 3.142 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.502 -10.484 3.525 1.00 0.00 C ATOM 0 H VAL A 46 1.871 -10.160 1.385 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.952 -9.494 0.871 1.00 0.00 H new ATOM 0 HB VAL A 46 0.580 -8.658 3.359 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.670 -8.134 4.214 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.298 -7.226 2.729 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.373 -8.642 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.693 -10.367 4.592 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.355 -10.975 3.056 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.391 -11.092 3.381 1.00 0.00 H new ATOM 625 N CYS A 47 -0.384 -6.959 0.670 1.00 0.00 N ATOM 626 CA CYS A 47 0.000 -5.642 0.176 1.00 0.00 C ATOM 627 C CYS A 47 0.172 -4.669 1.334 1.00 0.00 C ATOM 628 O CYS A 47 -0.810 -4.202 1.913 1.00 0.00 O ATOM 629 CB CYS A 47 -1.048 -5.113 -0.803 1.00 0.00 C ATOM 630 SG CYS A 47 -0.408 -3.883 -1.986 1.00 0.00 S ATOM 0 H CYS A 47 -1.381 -7.066 0.855 1.00 0.00 H new ATOM 0 HA CYS A 47 0.952 -5.735 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.467 -5.952 -1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.865 -4.666 -0.237 1.00 0.00 H new ATOM 635 N VAL A 48 1.424 -4.374 1.672 1.00 0.00 N ATOM 636 CA VAL A 48 1.732 -3.462 2.767 1.00 0.00 C ATOM 637 C VAL A 48 2.330 -2.155 2.251 1.00 0.00 C ATOM 638 O VAL A 48 2.756 -2.070 1.099 1.00 0.00 O ATOM 639 CB VAL A 48 2.714 -4.102 3.767 1.00 0.00 C ATOM 640 CG1 VAL A 48 1.994 -5.097 4.663 1.00 0.00 C ATOM 641 CG2 VAL A 48 3.866 -4.771 3.031 1.00 0.00 C ATOM 0 H VAL A 48 2.244 -4.756 1.201 1.00 0.00 H new ATOM 0 HA VAL A 48 0.791 -3.249 3.273 1.00 0.00 H new ATOM 0 HB VAL A 48 3.125 -3.314 4.398 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.705 -5.538 5.362 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.209 -4.584 5.219 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.551 -5.883 4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.549 -5.217 3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.476 -5.547 2.373 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.400 -4.028 2.438 1.00 0.00 H new ATOM 651 N PRO A 49 2.366 -1.113 3.102 1.00 0.00 N ATOM 652 CA PRO A 49 2.913 0.196 2.727 1.00 0.00 C ATOM 653 C PRO A 49 4.358 0.112 2.247 1.00 0.00 C ATOM 654 O PRO A 49 5.046 -0.879 2.490 1.00 0.00 O ATOM 655 CB PRO A 49 2.836 1.007 4.024 1.00 0.00 C ATOM 656 CG PRO A 49 1.788 0.332 4.839 1.00 0.00 C ATOM 657 CD PRO A 49 1.875 -1.127 4.492 1.00 0.00 C ATOM 0 HA PRO A 49 2.360 0.636 1.897 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.795 1.015 4.542 1.00 0.00 H new ATOM 0 HB3 PRO A 49 2.573 2.046 3.825 1.00 0.00 H new ATOM 0 HG2 PRO A 49 1.958 0.491 5.904 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.799 0.730 4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.558 -1.659 5.155 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.905 -1.619 4.572 1.00 0.00 H new ATOM 665 N PHE A 50 4.812 1.162 1.570 1.00 0.00 N ATOM 666 CA PHE A 50 6.178 1.212 1.061 1.00 0.00 C ATOM 667 C PHE A 50 6.599 2.649 0.770 1.00 0.00 C ATOM 668 O PHE A 50 5.835 3.589 0.990 1.00 0.00 O ATOM 669 CB PHE A 50 6.309 0.364 -0.203 1.00 0.00 C ATOM 670 CG PHE A 50 7.568 -0.454 -0.243 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.976 -1.173 0.870 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.343 -0.504 -1.390 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.134 -1.926 0.838 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.502 -1.257 -1.428 1.00 0.00 C ATOM 675 CZ PHE A 50 9.897 -1.969 -0.312 1.00 0.00 C ATOM 0 H PHE A 50 4.254 1.990 1.361 1.00 0.00 H new ATOM 0 HA PHE A 50 6.837 0.807 1.829 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.449 -0.302 -0.276 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.281 1.018 -1.075 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.382 -1.144 1.772 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.038 0.052 -2.265 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.442 -2.481 1.712 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.097 -1.288 -2.329 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.801 -2.559 -0.339 1.00 0.00 H new ATOM 685 N ASP A 51 7.821 2.812 0.273 1.00 0.00 N ATOM 686 CA ASP A 51 8.347 4.132 -0.050 1.00 0.00 C ATOM 687 C ASP A 51 8.384 5.023 1.188 1.00 0.00 C ATOM 688 O ASP A 51 7.351 5.517 1.640 1.00 0.00 O ATOM 689 CB ASP A 51 7.498 4.787 -1.142 1.00 0.00 C ATOM 690 CG ASP A 51 8.344 5.451 -2.211 1.00 0.00 C ATOM 691 OD1 ASP A 51 8.980 6.482 -1.909 1.00 0.00 O ATOM 692 OD2 ASP A 51 8.369 4.940 -3.351 1.00 0.00 O ATOM 0 H ASP A 51 8.466 2.044 0.085 1.00 0.00 H new ATOM 0 HA ASP A 51 9.367 4.011 -0.416 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.860 4.033 -1.603 1.00 0.00 H new ATOM 0 HB3 ASP A 51 6.840 5.529 -0.691 1.00 0.00 H new ATOM 697 N GLY A 52 9.580 5.223 1.731 1.00 0.00 N ATOM 698 CA GLY A 52 9.729 6.055 2.912 1.00 0.00 C ATOM 699 C GLY A 52 10.658 5.439 3.940 1.00 0.00 C ATOM 700 O GLY A 52 11.186 6.139 4.805 1.00 0.00 O ATOM 0 H GLY A 52 10.449 4.824 1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.113 7.032 2.619 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.750 6.219 3.363 1.00 0.00 H new TER 704 GLY A 52