USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 409 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 1 PHE N :NH3+ -98:sc= 0.0592 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 4 GLN : amide:sc= -5.53! C(o=-5.5!,f=-8.1!) USER MOD Single : A 5 HIS : no HE2:sc= -12.8! C(o=-13!,f=-14!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -2.27! USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.16! USER MOD Single : A 30 THR OG1 : rot 61:sc= 1.09 USER MOD Single : A 41 GLN :FLIP amide:sc= 0 F(o=-0.84,f=0) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -3.51! C(o=-8.3!,f=-3.5!) USER MOD Single : A 45 SER OG : rot 180:sc= -0.0519 USER MOD Single : A 48 SER OG : rot 12:sc= 0.203 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -10.7! C(o=-11!,f=-14!) USER MOD Single : A 54 ASN : amide:sc= -0.273 K(o=-0.27,f=-1.5) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.953 K(o=-0.95,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.406 1.303 -4.360 1.00 0.00 N ATOM 2 CA PHE A 1 11.279 2.163 -3.897 1.00 0.00 C ATOM 3 C PHE A 1 11.821 3.257 -2.974 1.00 0.00 C ATOM 4 O PHE A 1 12.840 3.092 -2.329 1.00 0.00 O ATOM 5 CB PHE A 1 10.267 1.307 -3.134 1.00 0.00 C ATOM 6 CG PHE A 1 9.024 2.113 -2.847 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.052 3.119 -1.875 1.00 0.00 C ATOM 8 CD2 PHE A 1 7.839 1.849 -3.548 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.899 3.864 -1.600 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.685 2.594 -3.274 1.00 0.00 C ATOM 11 CZ PHE A 1 6.714 3.602 -2.300 1.00 0.00 C ATOM 0 H1 PHE A 1 12.710 1.609 -5.306 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.202 1.387 -3.696 1.00 0.00 H new ATOM 0 H3 PHE A 1 12.092 0.312 -4.401 1.00 0.00 H new ATOM 0 HA PHE A 1 10.792 2.621 -4.758 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.011 0.424 -3.719 1.00 0.00 H new ATOM 0 HB3 PHE A 1 10.706 0.955 -2.201 1.00 0.00 H new ATOM 0 HD1 PHE A 1 9.965 3.321 -1.335 1.00 0.00 H new ATOM 0 HD2 PHE A 1 7.816 1.072 -4.298 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.923 4.640 -0.849 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.772 2.392 -3.814 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.824 4.176 -2.089 1.00 0.00 H new ATOM 23 N VAL A 2 11.150 4.370 -2.908 1.00 0.00 N ATOM 24 CA VAL A 2 11.619 5.479 -2.029 1.00 0.00 C ATOM 25 C VAL A 2 10.465 6.436 -1.754 1.00 0.00 C ATOM 26 O VAL A 2 9.318 6.147 -2.033 1.00 0.00 O ATOM 27 CB VAL A 2 12.746 6.238 -2.727 1.00 0.00 C ATOM 28 CG1 VAL A 2 14.007 5.379 -2.731 1.00 0.00 C ATOM 29 CG2 VAL A 2 12.332 6.549 -4.167 1.00 0.00 C ATOM 0 H VAL A 2 10.293 4.562 -3.426 1.00 0.00 H new ATOM 0 HA VAL A 2 11.982 5.065 -1.088 1.00 0.00 H new ATOM 0 HB VAL A 2 12.944 7.170 -2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 2 14.813 5.918 -3.229 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.299 5.156 -1.705 1.00 0.00 H new ATOM 0 HG13 VAL A 2 13.811 4.448 -3.263 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.135 7.091 -4.667 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.136 5.618 -4.699 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.430 7.160 -4.162 1.00 0.00 H new ATOM 39 N ASN A 3 10.764 7.583 -1.215 1.00 0.00 N ATOM 40 CA ASN A 3 9.694 8.574 -0.924 1.00 0.00 C ATOM 41 C ASN A 3 9.057 9.021 -2.232 1.00 0.00 C ATOM 42 O ASN A 3 9.499 9.961 -2.861 1.00 0.00 O ATOM 43 CB ASN A 3 10.293 9.783 -0.205 1.00 0.00 C ATOM 44 CG ASN A 3 10.567 9.426 1.257 1.00 0.00 C ATOM 45 OD1 ASN A 3 11.286 8.489 1.543 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.021 10.139 2.204 1.00 0.00 N ATOM 0 H ASN A 3 11.707 7.878 -0.963 1.00 0.00 H new ATOM 0 HA ASN A 3 8.938 8.118 -0.286 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.218 10.089 -0.695 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.608 10.629 -0.261 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.198 9.909 3.182 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.417 10.926 1.966 1.00 0.00 H new ATOM 53 N GLN A 4 8.020 8.355 -2.649 1.00 0.00 N ATOM 54 CA GLN A 4 7.365 8.751 -3.917 1.00 0.00 C ATOM 55 C GLN A 4 5.855 8.889 -3.707 1.00 0.00 C ATOM 56 O GLN A 4 5.324 8.576 -2.650 1.00 0.00 O ATOM 57 CB GLN A 4 7.642 7.697 -4.990 1.00 0.00 C ATOM 58 CG GLN A 4 7.089 6.345 -4.539 1.00 0.00 C ATOM 59 CD GLN A 4 8.092 5.242 -4.883 1.00 0.00 C ATOM 60 OE1 GLN A 4 9.288 5.450 -4.815 1.00 0.00 O ATOM 61 NE2 GLN A 4 7.654 4.070 -5.253 1.00 0.00 N ATOM 0 H GLN A 4 7.601 7.559 -2.168 1.00 0.00 H new ATOM 0 HA GLN A 4 7.767 9.711 -4.240 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.181 7.993 -5.932 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.714 7.620 -5.170 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.900 6.357 -3.466 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.135 6.149 -5.028 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.651 3.895 -5.310 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.315 3.329 -5.485 1.00 0.00 H new ATOM 70 N HIS A 5 5.167 9.363 -4.712 1.00 0.00 N ATOM 71 CA HIS A 5 3.696 9.543 -4.607 1.00 0.00 C ATOM 72 C HIS A 5 3.007 8.264 -5.092 1.00 0.00 C ATOM 73 O HIS A 5 3.007 7.954 -6.267 1.00 0.00 O ATOM 74 CB HIS A 5 3.273 10.716 -5.495 1.00 0.00 C ATOM 75 CG HIS A 5 3.609 12.012 -4.808 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.644 12.783 -4.198 1.00 0.00 N ATOM 77 CD2 HIS A 5 4.806 12.656 -4.653 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.272 13.857 -3.696 1.00 0.00 C ATOM 79 NE2 HIS A 5 4.595 13.823 -3.950 1.00 0.00 N ATOM 0 H HIS A 5 5.569 9.635 -5.609 1.00 0.00 H new ATOM 0 HA HIS A 5 3.414 9.746 -3.574 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.782 10.660 -6.457 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.203 10.666 -5.697 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.647 12.577 -4.139 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.760 12.307 -5.021 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.778 14.651 -3.155 1.00 0.00 H new ATOM 87 N LEU A 6 2.434 7.513 -4.196 1.00 0.00 N ATOM 88 CA LEU A 6 1.759 6.246 -4.594 1.00 0.00 C ATOM 89 C LEU A 6 0.244 6.356 -4.427 1.00 0.00 C ATOM 90 O LEU A 6 -0.258 6.656 -3.365 1.00 0.00 O ATOM 91 CB LEU A 6 2.282 5.118 -3.716 1.00 0.00 C ATOM 92 CG LEU A 6 2.886 4.040 -4.594 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.942 4.667 -5.499 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.527 2.981 -3.703 1.00 0.00 C ATOM 0 H LEU A 6 2.403 7.723 -3.198 1.00 0.00 H new ATOM 0 HA LEU A 6 1.973 6.046 -5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.030 5.499 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.472 4.703 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 6 2.115 3.578 -5.210 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.381 3.897 -6.134 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.479 5.431 -6.123 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.722 5.121 -4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.965 2.200 -4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.306 3.440 -3.095 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.769 2.545 -3.053 1.00 0.00 H new ATOM 106 N CYS A 7 -0.489 6.086 -5.470 1.00 0.00 N ATOM 107 CA CYS A 7 -1.971 6.144 -5.374 1.00 0.00 C ATOM 108 C CYS A 7 -2.515 4.726 -5.481 1.00 0.00 C ATOM 109 O CYS A 7 -1.782 3.807 -5.783 1.00 0.00 O ATOM 110 CB CYS A 7 -2.537 6.991 -6.518 1.00 0.00 C ATOM 111 SG CYS A 7 -2.139 8.735 -6.247 1.00 0.00 S ATOM 0 H CYS A 7 -0.124 5.827 -6.386 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.262 6.593 -4.425 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.122 6.658 -7.469 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.617 6.861 -6.579 1.00 0.00 H new ATOM 116 N GLY A 8 -3.786 4.545 -5.231 1.00 0.00 N ATOM 117 CA GLY A 8 -4.396 3.182 -5.305 1.00 0.00 C ATOM 118 C GLY A 8 -3.687 2.332 -6.361 1.00 0.00 C ATOM 119 O GLY A 8 -3.383 1.180 -6.139 1.00 0.00 O ATOM 0 H GLY A 8 -4.434 5.290 -4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.329 2.694 -4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.455 3.264 -5.548 1.00 0.00 H new ATOM 123 N SER A 9 -3.415 2.892 -7.507 1.00 0.00 N ATOM 124 CA SER A 9 -2.725 2.109 -8.570 1.00 0.00 C ATOM 125 C SER A 9 -1.336 1.686 -8.086 1.00 0.00 C ATOM 126 O SER A 9 -1.082 0.517 -7.850 1.00 0.00 O ATOM 127 CB SER A 9 -2.588 2.965 -9.830 1.00 0.00 C ATOM 128 OG SER A 9 -3.833 2.987 -10.518 1.00 0.00 O ATOM 0 H SER A 9 -3.640 3.856 -7.753 1.00 0.00 H new ATOM 0 HA SER A 9 -3.312 1.219 -8.797 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.288 3.979 -9.565 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.809 2.560 -10.476 1.00 0.00 H new ATOM 0 HG SER A 9 -3.751 3.536 -11.326 1.00 0.00 H new ATOM 134 N ASP A 10 -0.430 2.613 -7.927 1.00 0.00 N ATOM 135 CA ASP A 10 0.922 2.233 -7.455 1.00 0.00 C ATOM 136 C ASP A 10 0.806 1.733 -6.020 1.00 0.00 C ATOM 137 O ASP A 10 1.719 1.136 -5.482 1.00 0.00 O ATOM 138 CB ASP A 10 1.860 3.440 -7.523 1.00 0.00 C ATOM 139 CG ASP A 10 2.331 3.636 -8.964 1.00 0.00 C ATOM 140 OD1 ASP A 10 2.621 2.643 -9.612 1.00 0.00 O ATOM 141 OD2 ASP A 10 2.394 4.775 -9.398 1.00 0.00 O ATOM 0 H ASP A 10 -0.570 3.608 -8.103 1.00 0.00 H new ATOM 0 HA ASP A 10 1.333 1.447 -8.089 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.346 4.335 -7.172 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.716 3.286 -6.866 1.00 0.00 H new ATOM 146 N LEU A 11 -0.326 1.945 -5.404 1.00 0.00 N ATOM 147 CA LEU A 11 -0.515 1.451 -4.020 1.00 0.00 C ATOM 148 C LEU A 11 -0.588 -0.062 -4.049 1.00 0.00 C ATOM 149 O LEU A 11 0.070 -0.738 -3.288 1.00 0.00 O ATOM 150 CB LEU A 11 -1.817 1.985 -3.432 1.00 0.00 C ATOM 151 CG LEU A 11 -1.525 2.713 -2.124 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.530 4.214 -2.358 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.606 2.366 -1.106 1.00 0.00 C ATOM 0 H LEU A 11 -1.124 2.439 -5.803 1.00 0.00 H new ATOM 0 HA LEU A 11 0.320 1.791 -3.408 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.296 2.663 -4.138 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.512 1.164 -3.256 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.547 2.407 -1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.321 4.729 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.765 4.470 -3.091 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.507 4.521 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.403 2.884 -0.169 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.579 2.676 -1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.611 1.290 -0.933 1.00 0.00 H new ATOM 165 N VAL A 12 -1.391 -0.604 -4.923 1.00 0.00 N ATOM 166 CA VAL A 12 -1.503 -2.079 -4.980 1.00 0.00 C ATOM 167 C VAL A 12 -0.172 -2.645 -5.434 1.00 0.00 C ATOM 168 O VAL A 12 0.190 -3.730 -5.067 1.00 0.00 O ATOM 169 CB VAL A 12 -2.611 -2.498 -5.947 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.968 -2.335 -5.264 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.557 -1.635 -7.207 1.00 0.00 C ATOM 0 H VAL A 12 -1.967 -0.092 -5.591 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.756 -2.465 -3.993 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.469 -3.542 -6.228 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.760 -2.633 -5.952 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.005 -2.963 -4.374 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.109 -1.292 -4.979 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.349 -1.940 -7.891 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.693 -0.588 -6.937 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.590 -1.761 -7.693 1.00 0.00 H new ATOM 181 N GLU A 13 0.575 -1.902 -6.199 1.00 0.00 N ATOM 182 CA GLU A 13 1.910 -2.404 -6.630 1.00 0.00 C ATOM 183 C GLU A 13 2.819 -2.392 -5.405 1.00 0.00 C ATOM 184 O GLU A 13 3.308 -3.414 -4.967 1.00 0.00 O ATOM 185 CB GLU A 13 2.493 -1.476 -7.694 1.00 0.00 C ATOM 186 CG GLU A 13 2.979 -2.305 -8.882 1.00 0.00 C ATOM 187 CD GLU A 13 2.727 -1.537 -10.180 1.00 0.00 C ATOM 188 OE1 GLU A 13 1.604 -1.567 -10.656 1.00 0.00 O ATOM 189 OE2 GLU A 13 3.662 -0.930 -10.677 1.00 0.00 O ATOM 0 H GLU A 13 0.323 -0.975 -6.543 1.00 0.00 H new ATOM 0 HA GLU A 13 1.824 -3.407 -7.047 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.738 -0.760 -8.021 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.319 -0.900 -7.277 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.042 -2.522 -8.776 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.459 -3.263 -8.907 1.00 0.00 H new ATOM 196 N ALA A 14 3.019 -1.236 -4.831 1.00 0.00 N ATOM 197 CA ALA A 14 3.862 -1.151 -3.610 1.00 0.00 C ATOM 198 C ALA A 14 3.371 -2.213 -2.641 1.00 0.00 C ATOM 199 O ALA A 14 4.128 -3.022 -2.144 1.00 0.00 O ATOM 200 CB ALA A 14 3.710 0.233 -2.977 1.00 0.00 C ATOM 0 H ALA A 14 2.634 -0.349 -5.157 1.00 0.00 H new ATOM 0 HA ALA A 14 4.913 -1.309 -3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.329 0.294 -2.082 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.026 0.995 -3.689 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.666 0.398 -2.709 1.00 0.00 H new ATOM 206 N LEU A 15 2.093 -2.229 -2.401 1.00 0.00 N ATOM 207 CA LEU A 15 1.510 -3.247 -1.496 1.00 0.00 C ATOM 208 C LEU A 15 1.757 -4.620 -2.102 1.00 0.00 C ATOM 209 O LEU A 15 2.170 -5.547 -1.439 1.00 0.00 O ATOM 210 CB LEU A 15 0.013 -2.999 -1.390 1.00 0.00 C ATOM 211 CG LEU A 15 -0.276 -2.173 -0.142 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.509 -1.322 -0.365 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.534 -3.114 1.030 1.00 0.00 C ATOM 0 H LEU A 15 1.422 -1.572 -2.799 1.00 0.00 H new ATOM 0 HA LEU A 15 1.962 -3.192 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.344 -2.475 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.522 -3.948 -1.343 1.00 0.00 H new ATOM 0 HG LEU A 15 0.578 -1.530 0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.712 -0.733 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.342 -0.653 -1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.362 -1.966 -0.576 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.742 -2.530 1.927 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.390 -3.750 0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.345 -3.736 1.198 1.00 0.00 H new ATOM 225 N TYR A 16 1.529 -4.731 -3.376 1.00 0.00 N ATOM 226 CA TYR A 16 1.759 -6.017 -4.086 1.00 0.00 C ATOM 227 C TYR A 16 3.223 -6.387 -3.898 1.00 0.00 C ATOM 228 O TYR A 16 3.612 -7.538 -3.940 1.00 0.00 O ATOM 229 CB TYR A 16 1.447 -5.803 -5.567 1.00 0.00 C ATOM 230 CG TYR A 16 2.078 -6.868 -6.411 1.00 0.00 C ATOM 231 CD1 TYR A 16 3.450 -6.828 -6.663 1.00 0.00 C ATOM 232 CD2 TYR A 16 1.288 -7.884 -6.956 1.00 0.00 C ATOM 233 CE1 TYR A 16 4.043 -7.809 -7.464 1.00 0.00 C ATOM 234 CE2 TYR A 16 1.875 -8.869 -7.757 1.00 0.00 C ATOM 235 CZ TYR A 16 3.256 -8.832 -8.014 1.00 0.00 C ATOM 236 OH TYR A 16 3.837 -9.802 -8.805 1.00 0.00 O ATOM 0 H TYR A 16 1.187 -3.973 -3.967 1.00 0.00 H new ATOM 0 HA TYR A 16 1.126 -6.816 -3.700 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.368 -5.807 -5.719 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.810 -4.824 -5.880 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.054 -6.039 -6.239 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.226 -7.908 -6.759 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.105 -7.779 -7.659 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.268 -9.657 -8.177 1.00 0.00 H new ATOM 0 HH TYR A 16 3.151 -10.435 -9.103 1.00 0.00 H new ATOM 246 N LEU A 17 4.022 -5.393 -3.669 1.00 0.00 N ATOM 247 CA LEU A 17 5.467 -5.601 -3.441 1.00 0.00 C ATOM 248 C LEU A 17 5.665 -6.039 -1.998 1.00 0.00 C ATOM 249 O LEU A 17 6.079 -7.143 -1.705 1.00 0.00 O ATOM 250 CB LEU A 17 6.162 -4.259 -3.652 1.00 0.00 C ATOM 251 CG LEU A 17 7.143 -4.327 -4.824 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.539 -5.133 -5.976 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.427 -2.907 -5.306 1.00 0.00 C ATOM 0 H LEU A 17 3.724 -4.418 -3.630 1.00 0.00 H new ATOM 0 HA LEU A 17 5.871 -6.355 -4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.417 -3.486 -3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.694 -3.974 -2.744 1.00 0.00 H new ATOM 0 HG LEU A 17 8.063 -4.812 -4.497 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.248 -5.173 -6.803 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.320 -6.145 -5.636 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.618 -4.656 -6.310 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.126 -2.939 -6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.497 -2.439 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.862 -2.327 -4.492 1.00 0.00 H new ATOM 265 N VAL A 18 5.362 -5.155 -1.102 1.00 0.00 N ATOM 266 CA VAL A 18 5.508 -5.455 0.354 1.00 0.00 C ATOM 267 C VAL A 18 4.724 -6.705 0.712 1.00 0.00 C ATOM 268 O VAL A 18 5.049 -7.411 1.647 1.00 0.00 O ATOM 269 CB VAL A 18 4.962 -4.303 1.207 1.00 0.00 C ATOM 270 CG1 VAL A 18 6.121 -3.495 1.750 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.063 -3.391 0.381 1.00 0.00 C ATOM 0 H VAL A 18 5.013 -4.220 -1.312 1.00 0.00 H new ATOM 0 HA VAL A 18 6.570 -5.596 0.554 1.00 0.00 H new ATOM 0 HB VAL A 18 4.375 -4.724 2.023 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.739 -2.674 2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.756 -4.135 2.363 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.704 -3.093 0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.689 -2.583 1.009 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.633 -2.972 -0.448 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.223 -3.965 -0.010 1.00 0.00 H new ATOM 281 N CYS A 19 3.674 -6.966 0.005 1.00 0.00 N ATOM 282 CA CYS A 19 2.850 -8.151 0.337 1.00 0.00 C ATOM 283 C CYS A 19 3.377 -9.378 -0.397 1.00 0.00 C ATOM 284 O CYS A 19 3.688 -10.389 0.199 1.00 0.00 O ATOM 285 CB CYS A 19 1.402 -7.881 -0.069 1.00 0.00 C ATOM 286 SG CYS A 19 0.635 -6.826 1.180 1.00 0.00 S ATOM 0 H CYS A 19 3.348 -6.413 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 19 2.900 -8.340 1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.368 -7.397 -1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.854 -8.819 -0.159 1.00 0.00 H new ATOM 291 N GLY A 20 3.479 -9.294 -1.686 1.00 0.00 N ATOM 292 CA GLY A 20 3.987 -10.450 -2.472 1.00 0.00 C ATOM 293 C GLY A 20 3.304 -11.736 -1.999 1.00 0.00 C ATOM 294 O GLY A 20 3.946 -12.650 -1.521 1.00 0.00 O ATOM 0 H GLY A 20 3.232 -8.471 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.794 -10.293 -3.533 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.067 -10.536 -2.354 1.00 0.00 H new ATOM 298 N GLU A 21 2.006 -11.811 -2.136 1.00 0.00 N ATOM 299 CA GLU A 21 1.268 -13.037 -1.706 1.00 0.00 C ATOM 300 C GLU A 21 1.042 -13.016 -0.191 1.00 0.00 C ATOM 301 O GLU A 21 0.399 -13.889 0.357 1.00 0.00 O ATOM 302 CB GLU A 21 2.072 -14.283 -2.086 1.00 0.00 C ATOM 303 CG GLU A 21 1.146 -15.302 -2.755 1.00 0.00 C ATOM 304 CD GLU A 21 1.959 -16.185 -3.703 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.960 -15.710 -4.212 1.00 0.00 O ATOM 306 OE2 GLU A 21 1.566 -17.322 -3.904 1.00 0.00 O ATOM 0 H GLU A 21 1.422 -11.073 -2.529 1.00 0.00 H new ATOM 0 HA GLU A 21 0.301 -13.059 -2.209 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.883 -14.013 -2.762 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.529 -14.719 -1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.657 -15.916 -1.999 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.359 -14.787 -3.306 1.00 0.00 H new ATOM 313 N ARG A 22 1.550 -12.026 0.493 1.00 0.00 N ATOM 314 CA ARG A 22 1.341 -11.965 1.970 1.00 0.00 C ATOM 315 C ARG A 22 -0.155 -11.965 2.260 1.00 0.00 C ATOM 316 O ARG A 22 -0.587 -12.216 3.369 1.00 0.00 O ATOM 317 CB ARG A 22 1.942 -10.675 2.528 1.00 0.00 C ATOM 318 CG ARG A 22 3.417 -10.896 2.870 1.00 0.00 C ATOM 319 CD ARG A 22 3.647 -10.598 4.353 1.00 0.00 C ATOM 320 NE ARG A 22 4.955 -9.904 4.525 1.00 0.00 N ATOM 321 CZ ARG A 22 5.363 -9.569 5.719 1.00 0.00 C ATOM 322 NH1 ARG A 22 4.516 -9.091 6.588 1.00 0.00 N ATOM 323 NH2 ARG A 22 6.619 -9.713 6.043 1.00 0.00 N ATOM 0 H ARG A 22 2.097 -11.262 0.097 1.00 0.00 H new ATOM 0 HA ARG A 22 1.822 -12.826 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.845 -9.872 1.797 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.395 -10.364 3.418 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.703 -11.924 2.646 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.044 -10.249 2.257 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.840 -9.976 4.739 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.637 -11.525 4.927 1.00 0.00 H new ATOM 0 HE ARG A 22 5.531 -9.691 3.710 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.534 -8.979 6.335 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.835 -8.829 7.521 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.281 -10.087 5.363 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.938 -9.451 6.976 1.00 0.00 H new ATOM 337 N GLY A 23 -0.949 -11.660 1.276 1.00 0.00 N ATOM 338 CA GLY A 23 -2.416 -11.612 1.492 1.00 0.00 C ATOM 339 C GLY A 23 -2.805 -10.166 1.787 1.00 0.00 C ATOM 340 O GLY A 23 -3.226 -9.834 2.877 1.00 0.00 O ATOM 0 H GLY A 23 -0.643 -11.441 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.943 -11.975 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.700 -12.259 2.322 1.00 0.00 H new ATOM 344 N PHE A 24 -2.651 -9.299 0.827 1.00 0.00 N ATOM 345 CA PHE A 24 -2.998 -7.871 1.054 1.00 0.00 C ATOM 346 C PHE A 24 -4.476 -7.653 0.748 1.00 0.00 C ATOM 347 O PHE A 24 -5.182 -8.553 0.337 1.00 0.00 O ATOM 348 CB PHE A 24 -2.127 -6.977 0.148 1.00 0.00 C ATOM 349 CG PHE A 24 -2.933 -6.420 -1.004 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.290 -7.244 -2.079 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.329 -5.078 -0.986 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.043 -6.720 -3.138 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.081 -4.555 -2.041 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.438 -5.376 -3.120 1.00 0.00 C ATOM 0 H PHE A 24 -2.300 -9.518 -0.105 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.809 -7.608 2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.709 -6.158 0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.286 -7.554 -0.238 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.986 -8.280 -2.092 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.053 -4.446 -0.155 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.319 -7.353 -3.969 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.387 -3.519 -2.025 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.017 -4.972 -3.937 1.00 0.00 H new ATOM 364 N PHE A 25 -4.936 -6.453 0.922 1.00 0.00 N ATOM 365 CA PHE A 25 -6.355 -6.158 0.616 1.00 0.00 C ATOM 366 C PHE A 25 -6.543 -4.651 0.478 1.00 0.00 C ATOM 367 O PHE A 25 -5.597 -3.904 0.328 1.00 0.00 O ATOM 368 CB PHE A 25 -7.258 -6.706 1.726 1.00 0.00 C ATOM 369 CG PHE A 25 -6.777 -6.262 3.094 1.00 0.00 C ATOM 370 CD1 PHE A 25 -5.788 -5.273 3.236 1.00 0.00 C ATOM 371 CD2 PHE A 25 -7.335 -6.857 4.233 1.00 0.00 C ATOM 372 CE1 PHE A 25 -5.363 -4.887 4.515 1.00 0.00 C ATOM 373 CE2 PHE A 25 -6.910 -6.468 5.510 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.923 -5.485 5.651 1.00 0.00 C ATOM 0 H PHE A 25 -4.390 -5.662 1.264 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.629 -6.640 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.281 -6.364 1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.276 -7.795 1.680 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -5.356 -4.811 2.361 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.095 -7.617 4.126 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.603 -4.128 4.624 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.344 -6.927 6.386 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.594 -5.188 6.636 1.00 0.00 H new ATOM 384 N TYR A 26 -7.754 -4.201 0.544 1.00 0.00 N ATOM 385 CA TYR A 26 -8.021 -2.750 0.437 1.00 0.00 C ATOM 386 C TYR A 26 -9.189 -2.439 1.373 1.00 0.00 C ATOM 387 O TYR A 26 -10.332 -2.712 1.061 1.00 0.00 O ATOM 388 CB TYR A 26 -8.405 -2.431 -1.004 1.00 0.00 C ATOM 389 CG TYR A 26 -7.676 -1.197 -1.485 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.341 -0.969 -1.118 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.341 -0.282 -2.310 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.677 0.179 -1.578 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.677 0.863 -2.770 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.346 1.094 -2.403 1.00 0.00 C ATOM 395 OH TYR A 26 -5.692 2.221 -2.853 1.00 0.00 O ATOM 0 H TYR A 26 -8.582 -4.783 0.669 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.148 -2.156 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.163 -3.277 -1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.482 -2.275 -1.074 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.826 -1.675 -0.483 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.368 -0.459 -2.593 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.650 0.358 -1.296 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.192 1.567 -3.407 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.298 2.749 -3.414 1.00 0.00 H new ATOM 405 N THR A 27 -8.920 -1.908 2.531 1.00 0.00 N ATOM 406 CA THR A 27 -10.026 -1.633 3.489 1.00 0.00 C ATOM 407 C THR A 27 -10.774 -0.366 3.106 1.00 0.00 C ATOM 408 O THR A 27 -10.511 0.259 2.097 1.00 0.00 O ATOM 409 CB THR A 27 -9.459 -1.458 4.896 1.00 0.00 C ATOM 410 OG1 THR A 27 -10.518 -1.164 5.797 1.00 0.00 O ATOM 411 CG2 THR A 27 -8.453 -0.308 4.897 1.00 0.00 C ATOM 0 H THR A 27 -7.987 -1.653 2.855 1.00 0.00 H new ATOM 0 HA THR A 27 -10.714 -2.478 3.460 1.00 0.00 H new ATOM 0 HB THR A 27 -8.961 -2.376 5.208 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.157 -1.053 6.701 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.047 -0.181 5.900 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.643 -0.533 4.203 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.951 0.611 4.588 1.00 0.00 H new ATOM 419 N ASP A 28 -11.712 0.007 3.922 1.00 0.00 N ATOM 420 CA ASP A 28 -12.511 1.228 3.652 1.00 0.00 C ATOM 421 C ASP A 28 -13.636 1.316 4.690 1.00 0.00 C ATOM 422 O ASP A 28 -14.584 0.556 4.633 1.00 0.00 O ATOM 423 CB ASP A 28 -13.112 1.147 2.247 1.00 0.00 C ATOM 424 CG ASP A 28 -13.557 -0.288 1.963 1.00 0.00 C ATOM 425 OD1 ASP A 28 -13.915 -0.975 2.907 1.00 0.00 O ATOM 426 OD2 ASP A 28 -13.534 -0.677 0.807 1.00 0.00 O ATOM 0 H ASP A 28 -11.963 -0.489 4.777 1.00 0.00 H new ATOM 0 HA ASP A 28 -11.876 2.112 3.716 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.961 1.825 2.164 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.377 1.464 1.507 1.00 0.00 H new ATOM 431 N PRO A 29 -13.491 2.223 5.622 1.00 0.00 N ATOM 432 CA PRO A 29 -14.477 2.413 6.703 1.00 0.00 C ATOM 433 C PRO A 29 -15.740 3.129 6.207 1.00 0.00 C ATOM 434 O PRO A 29 -16.604 3.471 6.988 1.00 0.00 O ATOM 435 CB PRO A 29 -13.732 3.286 7.717 1.00 0.00 C ATOM 436 CG PRO A 29 -12.613 4.005 6.931 1.00 0.00 C ATOM 437 CD PRO A 29 -12.338 3.145 5.685 1.00 0.00 C ATOM 0 HA PRO A 29 -14.823 1.465 7.114 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -14.407 4.006 8.180 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -13.314 2.679 8.520 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -12.922 5.011 6.648 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -11.714 4.106 7.539 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -12.267 3.757 4.786 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -11.397 2.602 5.775 1.00 0.00 H new ATOM 445 N THR A 30 -15.866 3.369 4.928 1.00 0.00 N ATOM 446 CA THR A 30 -17.086 4.069 4.439 1.00 0.00 C ATOM 447 C THR A 30 -17.004 4.261 2.921 1.00 0.00 C ATOM 448 O THR A 30 -17.742 3.663 2.164 1.00 0.00 O ATOM 449 CB THR A 30 -17.194 5.425 5.172 1.00 0.00 C ATOM 450 OG1 THR A 30 -18.210 5.336 6.160 1.00 0.00 O ATOM 451 CG2 THR A 30 -17.536 6.568 4.206 1.00 0.00 C ATOM 0 H THR A 30 -15.186 3.114 4.211 1.00 0.00 H new ATOM 0 HA THR A 30 -17.977 3.477 4.648 1.00 0.00 H new ATOM 0 HB THR A 30 -16.227 5.643 5.626 1.00 0.00 H new ATOM 0 HG1 THR A 30 -17.975 4.641 6.810 1.00 0.00 H new ATOM 0 HG21 THR A 30 -17.603 7.505 4.760 1.00 0.00 H new ATOM 0 HG22 THR A 30 -16.757 6.649 3.448 1.00 0.00 H new ATOM 0 HG23 THR A 30 -18.491 6.363 3.723 1.00 0.00 H new ATOM 459 N GLY A 31 -16.117 5.097 2.483 1.00 0.00 N ATOM 460 CA GLY A 31 -15.978 5.353 1.020 1.00 0.00 C ATOM 461 C GLY A 31 -15.286 6.701 0.810 1.00 0.00 C ATOM 462 O GLY A 31 -14.800 7.300 1.749 1.00 0.00 O ATOM 0 H GLY A 31 -15.474 5.622 3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -15.399 4.557 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -16.959 5.356 0.544 1.00 0.00 H new ATOM 466 N GLY A 32 -15.234 7.185 -0.407 1.00 0.00 N ATOM 467 CA GLY A 32 -14.563 8.496 -0.661 1.00 0.00 C ATOM 468 C GLY A 32 -13.266 8.545 0.143 1.00 0.00 C ATOM 469 O GLY A 32 -13.250 8.953 1.287 1.00 0.00 O ATOM 0 H GLY A 32 -15.626 6.730 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -14.353 8.614 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.218 9.318 -0.372 1.00 0.00 H new ATOM 473 N GLY A 33 -12.179 8.102 -0.427 1.00 0.00 N ATOM 474 CA GLY A 33 -10.908 8.095 0.342 1.00 0.00 C ATOM 475 C GLY A 33 -11.186 7.439 1.697 1.00 0.00 C ATOM 476 O GLY A 33 -10.958 8.031 2.732 1.00 0.00 O ATOM 0 H GLY A 33 -12.118 7.749 -1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.138 7.545 -0.198 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.538 9.111 0.478 1.00 0.00 H new ATOM 480 N PRO A 34 -11.692 6.228 1.644 1.00 0.00 N ATOM 481 CA PRO A 34 -12.045 5.467 2.854 1.00 0.00 C ATOM 482 C PRO A 34 -10.773 4.971 3.522 1.00 0.00 C ATOM 483 O PRO A 34 -10.549 5.170 4.699 1.00 0.00 O ATOM 484 CB PRO A 34 -12.903 4.317 2.318 1.00 0.00 C ATOM 485 CG PRO A 34 -12.532 4.154 0.826 1.00 0.00 C ATOM 486 CD PRO A 34 -11.924 5.497 0.378 1.00 0.00 C ATOM 0 HA PRO A 34 -12.578 6.045 3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -12.708 3.397 2.869 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -13.964 4.538 2.432 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -11.819 3.341 0.690 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -13.412 3.909 0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.995 5.350 -0.173 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.602 6.042 -0.279 1.00 0.00 H new ATOM 494 N ARG A 35 -9.915 4.377 2.757 1.00 0.00 N ATOM 495 CA ARG A 35 -8.616 3.914 3.306 1.00 0.00 C ATOM 496 C ARG A 35 -7.600 5.008 2.993 1.00 0.00 C ATOM 497 O ARG A 35 -6.424 4.762 2.803 1.00 0.00 O ATOM 498 CB ARG A 35 -8.201 2.604 2.631 1.00 0.00 C ATOM 499 CG ARG A 35 -7.790 2.878 1.184 1.00 0.00 C ATOM 500 CD ARG A 35 -8.469 1.868 0.259 1.00 0.00 C ATOM 501 NE ARG A 35 -9.642 2.509 -0.398 1.00 0.00 N ATOM 502 CZ ARG A 35 -10.091 2.046 -1.532 1.00 0.00 C ATOM 503 NH1 ARG A 35 -10.732 0.910 -1.566 1.00 0.00 N ATOM 504 NH2 ARG A 35 -9.898 2.719 -2.633 1.00 0.00 N ATOM 0 H ARG A 35 -10.056 4.189 1.764 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.681 3.731 4.379 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.373 2.150 3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.027 1.893 2.656 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.072 3.892 0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.707 2.808 1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.764 1.517 -0.494 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.789 0.995 0.828 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.095 3.311 0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.882 0.383 -0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.083 0.549 -2.453 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.396 3.607 -2.607 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.249 2.357 -3.520 1.00 0.00 H new ATOM 518 N ARG A 36 -8.078 6.222 2.907 1.00 0.00 N ATOM 519 CA ARG A 36 -7.203 7.369 2.573 1.00 0.00 C ATOM 520 C ARG A 36 -5.910 7.347 3.395 1.00 0.00 C ATOM 521 O ARG A 36 -4.926 7.941 3.008 1.00 0.00 O ATOM 522 CB ARG A 36 -7.983 8.660 2.806 1.00 0.00 C ATOM 523 CG ARG A 36 -8.109 8.931 4.307 1.00 0.00 C ATOM 524 CD ARG A 36 -7.677 10.368 4.603 1.00 0.00 C ATOM 525 NE ARG A 36 -8.721 11.311 4.110 1.00 0.00 N ATOM 526 CZ ARG A 36 -9.484 11.945 4.958 1.00 0.00 C ATOM 527 NH1 ARG A 36 -8.951 12.662 5.909 1.00 0.00 N ATOM 528 NH2 ARG A 36 -10.782 11.861 4.854 1.00 0.00 N ATOM 0 H ARG A 36 -9.057 6.464 3.058 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.907 7.304 1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.477 9.493 2.319 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.973 8.582 2.358 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.138 8.775 4.630 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.489 8.231 4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.528 10.501 5.675 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.723 10.579 4.120 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.839 11.461 3.108 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.936 12.728 5.991 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.549 13.157 6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.199 11.300 4.111 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.380 12.356 5.516 1.00 0.00 H new ATOM 542 N GLY A 37 -5.860 6.647 4.489 1.00 0.00 N ATOM 543 CA GLY A 37 -4.577 6.592 5.247 1.00 0.00 C ATOM 544 C GLY A 37 -3.493 6.281 4.223 1.00 0.00 C ATOM 545 O GLY A 37 -2.447 6.898 4.180 1.00 0.00 O ATOM 0 H GLY A 37 -6.635 6.118 4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.379 7.540 5.748 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.614 5.825 6.020 1.00 0.00 H new ATOM 549 N ILE A 38 -3.784 5.348 3.360 1.00 0.00 N ATOM 550 CA ILE A 38 -2.844 4.993 2.276 1.00 0.00 C ATOM 551 C ILE A 38 -3.208 5.809 1.038 1.00 0.00 C ATOM 552 O ILE A 38 -2.404 6.514 0.464 1.00 0.00 O ATOM 553 CB ILE A 38 -2.976 3.511 1.919 1.00 0.00 C ATOM 554 CG1 ILE A 38 -3.511 2.684 3.099 1.00 0.00 C ATOM 555 CG2 ILE A 38 -1.609 2.991 1.522 1.00 0.00 C ATOM 556 CD1 ILE A 38 -4.722 1.875 2.635 1.00 0.00 C ATOM 0 H ILE A 38 -4.651 4.810 3.366 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.826 5.199 2.605 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.687 3.414 1.098 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.734 2.017 3.473 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.791 3.341 3.922 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.683 1.935 1.264 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.243 3.551 0.661 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.917 3.113 2.355 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -5.107 1.286 3.467 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.499 2.553 2.281 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.426 1.208 1.825 1.00 0.00 H new ATOM 568 N VAL A 39 -4.433 5.668 0.626 1.00 0.00 N ATOM 569 CA VAL A 39 -4.942 6.370 -0.589 1.00 0.00 C ATOM 570 C VAL A 39 -4.746 7.882 -0.491 1.00 0.00 C ATOM 571 O VAL A 39 -4.604 8.551 -1.490 1.00 0.00 O ATOM 572 CB VAL A 39 -6.433 6.043 -0.749 1.00 0.00 C ATOM 573 CG1 VAL A 39 -7.128 7.117 -1.592 1.00 0.00 C ATOM 574 CG2 VAL A 39 -6.568 4.695 -1.447 1.00 0.00 C ATOM 0 H VAL A 39 -5.124 5.080 1.091 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.379 6.027 -1.457 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.900 6.011 0.235 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.185 6.870 -1.696 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.028 8.085 -1.102 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.667 7.160 -2.579 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.624 4.451 -1.567 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.094 4.744 -2.427 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.083 3.925 -0.847 1.00 0.00 H new ATOM 584 N GLU A 40 -4.753 8.432 0.679 1.00 0.00 N ATOM 585 CA GLU A 40 -4.572 9.909 0.788 1.00 0.00 C ATOM 586 C GLU A 40 -3.108 10.226 1.003 1.00 0.00 C ATOM 587 O GLU A 40 -2.624 11.286 0.657 1.00 0.00 O ATOM 588 CB GLU A 40 -5.370 10.479 1.960 1.00 0.00 C ATOM 589 CG GLU A 40 -6.463 11.408 1.426 1.00 0.00 C ATOM 590 CD GLU A 40 -5.976 12.858 1.496 1.00 0.00 C ATOM 591 OE1 GLU A 40 -4.779 13.066 1.387 1.00 0.00 O ATOM 592 OE2 GLU A 40 -6.808 13.735 1.657 1.00 0.00 O ATOM 0 H GLU A 40 -4.874 7.936 1.562 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.931 10.360 -0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.816 9.670 2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.709 11.026 2.633 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.709 11.145 0.397 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.374 11.290 2.012 1.00 0.00 H new ATOM 599 N GLN A 41 -2.412 9.324 1.610 1.00 0.00 N ATOM 600 CA GLN A 41 -0.987 9.563 1.903 1.00 0.00 C ATOM 601 C GLN A 41 -0.144 9.398 0.636 1.00 0.00 C ATOM 602 O GLN A 41 -0.023 10.309 -0.160 1.00 0.00 O ATOM 603 CB GLN A 41 -0.550 8.571 2.987 1.00 0.00 C ATOM 604 CG GLN A 41 0.961 8.679 3.212 1.00 0.00 C ATOM 605 CD GLN A 41 1.249 9.773 4.241 1.00 0.00 C ATOM 606 OE1 GLN A 41 1.114 11.025 3.900 1.00 0.00 O flip ATOM 607 NE2 GLN A 41 1.601 9.484 5.368 1.00 0.00 N flip ATOM 0 H GLN A 41 -2.773 8.421 1.919 1.00 0.00 H new ATOM 0 HA GLN A 41 -0.842 10.583 2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.081 8.777 3.916 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.811 7.555 2.690 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.356 7.725 3.560 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.463 8.908 2.272 1.00 0.00 H new ATOM 0 HE21 GLN A 41 1.706 8.505 5.634 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.791 10.221 6.048 1.00 0.00 H new ATOM 616 N CYS A 42 0.451 8.257 0.450 1.00 0.00 N ATOM 617 CA CYS A 42 1.298 8.038 -0.752 1.00 0.00 C ATOM 618 C CYS A 42 0.642 8.657 -1.989 1.00 0.00 C ATOM 619 O CYS A 42 1.320 9.135 -2.875 1.00 0.00 O ATOM 620 CB CYS A 42 1.506 6.538 -0.957 1.00 0.00 C ATOM 621 SG CYS A 42 3.260 6.151 -0.711 1.00 0.00 S ATOM 0 H CYS A 42 0.387 7.460 1.084 1.00 0.00 H new ATOM 0 HA CYS A 42 2.264 8.520 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.893 5.973 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.193 6.247 -1.960 1.00 0.00 H new ATOM 626 N CYS A 43 -0.664 8.659 -2.081 1.00 0.00 N ATOM 627 CA CYS A 43 -1.296 9.248 -3.295 1.00 0.00 C ATOM 628 C CYS A 43 -1.069 10.762 -3.349 1.00 0.00 C ATOM 629 O CYS A 43 -0.605 11.292 -4.339 1.00 0.00 O ATOM 630 CB CYS A 43 -2.797 8.978 -3.280 1.00 0.00 C ATOM 631 SG CYS A 43 -3.514 9.357 -4.903 1.00 0.00 S ATOM 0 H CYS A 43 -1.307 8.286 -1.382 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.839 8.787 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.984 7.935 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.276 9.585 -2.511 1.00 0.00 H new ATOM 636 N HIS A 44 -1.413 11.468 -2.307 1.00 0.00 N ATOM 637 CA HIS A 44 -1.236 12.946 -2.323 1.00 0.00 C ATOM 638 C HIS A 44 0.188 13.306 -1.920 1.00 0.00 C ATOM 639 O HIS A 44 0.876 14.025 -2.614 1.00 0.00 O ATOM 640 CB HIS A 44 -2.228 13.583 -1.352 1.00 0.00 C ATOM 641 CG HIS A 44 -3.606 13.088 -1.680 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.142 11.834 -1.610 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.584 13.933 -2.155 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.451 11.889 -2.040 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.674 13.181 -2.360 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.808 11.086 -1.448 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.420 13.321 -3.330 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.969 13.327 -0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.188 14.670 -1.429 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.491 14.995 -2.329 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.151 11.070 -2.107 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.561 13.540 -2.714 1.00 0.00 H new ATOM 653 N SER A 45 0.640 12.815 -0.804 1.00 0.00 N ATOM 654 CA SER A 45 2.023 13.129 -0.363 1.00 0.00 C ATOM 655 C SER A 45 2.944 11.964 -0.743 1.00 0.00 C ATOM 656 O SER A 45 3.157 11.692 -1.908 1.00 0.00 O ATOM 657 CB SER A 45 2.028 13.347 1.152 1.00 0.00 C ATOM 658 OG SER A 45 3.327 13.743 1.566 1.00 0.00 O ATOM 0 H SER A 45 0.111 12.209 -0.177 1.00 0.00 H new ATOM 0 HA SER A 45 2.381 14.036 -0.850 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.299 14.111 1.423 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.735 12.430 1.664 1.00 0.00 H new ATOM 0 HG SER A 45 3.332 13.885 2.536 1.00 0.00 H new ATOM 664 N ILE A 46 3.485 11.263 0.218 1.00 0.00 N ATOM 665 CA ILE A 46 4.375 10.117 -0.112 1.00 0.00 C ATOM 666 C ILE A 46 4.447 9.192 1.096 1.00 0.00 C ATOM 667 O ILE A 46 4.142 9.576 2.208 1.00 0.00 O ATOM 668 CB ILE A 46 5.795 10.632 -0.444 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.863 11.169 -1.883 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.814 9.498 -0.287 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.809 12.695 -1.856 1.00 0.00 C ATOM 0 H ILE A 46 3.348 11.435 1.214 1.00 0.00 H new ATOM 0 HA ILE A 46 3.979 9.582 -0.975 1.00 0.00 H new ATOM 0 HB ILE A 46 6.029 11.441 0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.782 10.835 -2.365 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.033 10.775 -2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.811 9.870 -0.523 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.796 9.133 0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.560 8.684 -0.966 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.857 13.079 -2.875 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.878 13.018 -1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.653 13.079 -1.284 1.00 0.00 H new ATOM 683 N CYS A 47 4.862 7.979 0.889 1.00 0.00 N ATOM 684 CA CYS A 47 4.969 7.033 2.035 1.00 0.00 C ATOM 685 C CYS A 47 6.044 5.991 1.738 1.00 0.00 C ATOM 686 O CYS A 47 6.785 6.104 0.782 1.00 0.00 O ATOM 687 CB CYS A 47 3.619 6.346 2.280 1.00 0.00 C ATOM 688 SG CYS A 47 3.316 5.096 1.007 1.00 0.00 S ATOM 0 H CYS A 47 5.132 7.599 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 47 5.245 7.586 2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.613 5.881 3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.819 7.086 2.271 1.00 0.00 H new ATOM 693 N SER A 48 6.146 4.980 2.555 1.00 0.00 N ATOM 694 CA SER A 48 7.187 3.946 2.317 1.00 0.00 C ATOM 695 C SER A 48 6.665 2.562 2.694 1.00 0.00 C ATOM 696 O SER A 48 5.741 2.404 3.468 1.00 0.00 O ATOM 697 CB SER A 48 8.430 4.277 3.141 1.00 0.00 C ATOM 698 OG SER A 48 9.195 5.264 2.459 1.00 0.00 O ATOM 0 H SER A 48 5.556 4.827 3.373 1.00 0.00 H new ATOM 0 HA SER A 48 7.443 3.940 1.257 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.141 4.641 4.127 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.028 3.379 3.296 1.00 0.00 H new ATOM 0 HG SER A 48 8.667 5.636 1.722 1.00 0.00 H new ATOM 704 N LEU A 49 7.263 1.567 2.121 1.00 0.00 N ATOM 705 CA LEU A 49 6.853 0.157 2.379 1.00 0.00 C ATOM 706 C LEU A 49 6.511 -0.040 3.841 1.00 0.00 C ATOM 707 O LEU A 49 5.647 -0.810 4.183 1.00 0.00 O ATOM 708 CB LEU A 49 8.006 -0.772 2.028 1.00 0.00 C ATOM 709 CG LEU A 49 8.614 -0.335 0.709 1.00 0.00 C ATOM 710 CD1 LEU A 49 9.741 -1.276 0.337 1.00 0.00 C ATOM 711 CD2 LEU A 49 7.542 -0.360 -0.380 1.00 0.00 C ATOM 0 H LEU A 49 8.039 1.668 1.467 1.00 0.00 H new ATOM 0 HA LEU A 49 5.977 -0.066 1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.760 -0.749 2.815 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.651 -1.800 1.956 1.00 0.00 H new ATOM 0 HG LEU A 49 9.006 0.678 0.806 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.179 -0.963 -0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 49 10.505 -1.254 1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.352 -2.289 0.240 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.979 -0.046 -1.328 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.148 -1.371 -0.479 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.734 0.319 -0.110 1.00 0.00 H new ATOM 723 N TYR A 50 7.184 0.630 4.711 1.00 0.00 N ATOM 724 CA TYR A 50 6.871 0.440 6.148 1.00 0.00 C ATOM 725 C TYR A 50 5.368 0.611 6.332 1.00 0.00 C ATOM 726 O TYR A 50 4.720 -0.153 7.021 1.00 0.00 O ATOM 727 CB TYR A 50 7.644 1.451 7.005 1.00 0.00 C ATOM 728 CG TYR A 50 6.986 2.806 6.939 1.00 0.00 C ATOM 729 CD1 TYR A 50 5.810 3.048 7.661 1.00 0.00 C ATOM 730 CD2 TYR A 50 7.555 3.820 6.163 1.00 0.00 C ATOM 731 CE1 TYR A 50 5.203 4.310 7.605 1.00 0.00 C ATOM 732 CE2 TYR A 50 6.949 5.083 6.108 1.00 0.00 C ATOM 733 CZ TYR A 50 5.773 5.328 6.828 1.00 0.00 C ATOM 734 OH TYR A 50 5.175 6.572 6.773 1.00 0.00 O ATOM 0 H TYR A 50 7.929 1.294 4.501 1.00 0.00 H new ATOM 0 HA TYR A 50 7.172 -0.557 6.469 1.00 0.00 H new ATOM 0 HB2 TYR A 50 7.682 1.108 8.039 1.00 0.00 H new ATOM 0 HB3 TYR A 50 8.674 1.522 6.655 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.372 2.263 8.260 1.00 0.00 H new ATOM 0 HD2 TYR A 50 8.461 3.631 5.606 1.00 0.00 H new ATOM 0 HE1 TYR A 50 4.296 4.498 8.160 1.00 0.00 H new ATOM 0 HE2 TYR A 50 7.389 5.867 5.510 1.00 0.00 H new ATOM 0 HH TYR A 50 5.699 7.161 6.191 1.00 0.00 H new ATOM 744 N GLN A 51 4.803 1.591 5.692 1.00 0.00 N ATOM 745 CA GLN A 51 3.331 1.800 5.809 1.00 0.00 C ATOM 746 C GLN A 51 2.614 0.726 4.987 1.00 0.00 C ATOM 747 O GLN A 51 1.767 0.012 5.485 1.00 0.00 O ATOM 748 CB GLN A 51 2.960 3.223 5.334 1.00 0.00 C ATOM 749 CG GLN A 51 2.450 3.227 3.883 1.00 0.00 C ATOM 750 CD GLN A 51 1.744 4.555 3.600 1.00 0.00 C ATOM 751 OE1 GLN A 51 1.888 5.503 4.347 1.00 0.00 O ATOM 752 NE2 GLN A 51 0.978 4.662 2.550 1.00 0.00 N ATOM 0 H GLN A 51 5.292 2.257 5.094 1.00 0.00 H new ATOM 0 HA GLN A 51 3.017 1.711 6.849 1.00 0.00 H new ATOM 0 HB2 GLN A 51 2.194 3.637 5.990 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.832 3.872 5.414 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.282 3.090 3.192 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.763 2.396 3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 51 0.857 3.866 1.923 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.499 5.541 2.355 1.00 0.00 H new ATOM 761 N LEU A 52 2.959 0.594 3.734 1.00 0.00 N ATOM 762 CA LEU A 52 2.307 -0.449 2.895 1.00 0.00 C ATOM 763 C LEU A 52 2.624 -1.819 3.486 1.00 0.00 C ATOM 764 O LEU A 52 2.006 -2.812 3.159 1.00 0.00 O ATOM 765 CB LEU A 52 2.841 -0.367 1.463 1.00 0.00 C ATOM 766 CG LEU A 52 2.682 1.063 0.942 1.00 0.00 C ATOM 767 CD1 LEU A 52 4.055 1.626 0.567 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.781 1.056 -0.294 1.00 0.00 C ATOM 0 H LEU A 52 3.661 1.161 3.258 1.00 0.00 H new ATOM 0 HA LEU A 52 1.228 -0.293 2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.890 -0.661 1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.300 -1.062 0.821 1.00 0.00 H new ATOM 0 HG LEU A 52 2.234 1.684 1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.942 2.645 0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.699 1.630 1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.503 1.005 -0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.667 2.074 -0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.231 0.435 -1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.803 0.655 -0.029 1.00 0.00 H new ATOM 780 N GLU A 53 3.584 -1.876 4.369 1.00 0.00 N ATOM 781 CA GLU A 53 3.947 -3.166 4.999 1.00 0.00 C ATOM 782 C GLU A 53 2.847 -3.536 5.984 1.00 0.00 C ATOM 783 O GLU A 53 2.547 -4.693 6.207 1.00 0.00 O ATOM 784 CB GLU A 53 5.286 -3.004 5.730 1.00 0.00 C ATOM 785 CG GLU A 53 5.481 -4.163 6.712 1.00 0.00 C ATOM 786 CD GLU A 53 6.952 -4.245 7.118 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.540 -3.203 7.359 1.00 0.00 O ATOM 788 OE2 GLU A 53 7.466 -5.349 7.183 1.00 0.00 O ATOM 0 H GLU A 53 4.133 -1.075 4.680 1.00 0.00 H new ATOM 0 HA GLU A 53 4.049 -3.952 4.251 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.104 -2.983 5.010 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.307 -2.054 6.264 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.857 -4.016 7.594 1.00 0.00 H new ATOM 0 HG3 GLU A 53 5.167 -5.100 6.252 1.00 0.00 H new ATOM 795 N ASN A 54 2.233 -2.546 6.564 1.00 0.00 N ATOM 796 CA ASN A 54 1.133 -2.802 7.529 1.00 0.00 C ATOM 797 C ASN A 54 -0.206 -2.812 6.789 1.00 0.00 C ATOM 798 O ASN A 54 -1.214 -3.232 7.320 1.00 0.00 O ATOM 799 CB ASN A 54 1.122 -1.699 8.590 1.00 0.00 C ATOM 800 CG ASN A 54 2.554 -1.401 9.034 1.00 0.00 C ATOM 801 OD1 ASN A 54 3.415 -2.254 8.960 1.00 0.00 O ATOM 802 ND2 ASN A 54 2.848 -0.216 9.493 1.00 0.00 N ATOM 0 H ASN A 54 2.449 -1.561 6.409 1.00 0.00 H new ATOM 0 HA ASN A 54 1.288 -3.768 8.009 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.660 -0.798 8.187 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.522 -2.009 9.446 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.801 -0.006 9.790 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.125 0.501 9.555 1.00 0.00 H new ATOM 809 N TYR A 55 -0.233 -2.345 5.565 1.00 0.00 N ATOM 810 CA TYR A 55 -1.517 -2.329 4.815 1.00 0.00 C ATOM 811 C TYR A 55 -1.741 -3.719 4.207 1.00 0.00 C ATOM 812 O TYR A 55 -2.730 -3.975 3.550 1.00 0.00 O ATOM 813 CB TYR A 55 -1.433 -1.276 3.704 1.00 0.00 C ATOM 814 CG TYR A 55 -1.540 0.099 4.325 1.00 0.00 C ATOM 815 CD1 TYR A 55 -2.486 0.346 5.325 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.670 1.123 3.916 1.00 0.00 C ATOM 817 CE1 TYR A 55 -2.571 1.615 5.912 1.00 0.00 C ATOM 818 CE2 TYR A 55 -0.752 2.389 4.505 1.00 0.00 C ATOM 819 CZ TYR A 55 -1.703 2.637 5.503 1.00 0.00 C ATOM 820 OH TYR A 55 -1.784 3.887 6.086 1.00 0.00 O ATOM 0 H TYR A 55 0.574 -1.978 5.060 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.346 -2.082 5.478 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.492 -1.373 3.163 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.234 -1.426 2.980 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.151 -0.442 5.645 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.063 0.933 3.146 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.306 1.806 6.680 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.082 3.175 4.190 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.111 4.478 5.688 1.00 0.00 H new ATOM 830 N CYS A 56 -0.814 -4.619 4.431 1.00 0.00 N ATOM 831 CA CYS A 56 -0.936 -6.000 3.887 1.00 0.00 C ATOM 832 C CYS A 56 -2.106 -6.722 4.563 1.00 0.00 C ATOM 833 O CYS A 56 -3.028 -6.104 5.057 1.00 0.00 O ATOM 834 CB CYS A 56 0.360 -6.759 4.186 1.00 0.00 C ATOM 835 SG CYS A 56 0.702 -7.939 2.859 1.00 0.00 S ATOM 0 H CYS A 56 0.032 -4.449 4.975 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.113 -5.958 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.188 -6.057 4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.273 -7.284 5.138 1.00 0.00 H new ATOM 840 N ASN A 57 -2.069 -8.029 4.588 1.00 0.00 N ATOM 841 CA ASN A 57 -3.162 -8.805 5.229 1.00 0.00 C ATOM 842 C ASN A 57 -3.593 -8.119 6.528 1.00 0.00 C ATOM 843 O ASN A 57 -2.779 -7.413 7.099 1.00 0.00 O ATOM 844 CB ASN A 57 -2.658 -10.216 5.538 1.00 0.00 C ATOM 845 CG ASN A 57 -1.417 -10.128 6.428 1.00 0.00 C ATOM 846 OD1 ASN A 57 -1.466 -9.571 7.506 1.00 0.00 O ATOM 847 ND2 ASN A 57 -0.295 -10.657 6.017 1.00 0.00 N ATOM 848 OXT ASN A 57 -4.728 -8.311 6.929 1.00 0.00 O ATOM 0 H ASN A 57 -1.320 -8.593 4.187 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.016 -8.857 4.554 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.437 -10.791 6.038 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.419 -10.740 4.612 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.539 -10.602 6.602 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -0.253 -11.125 5.112 1.00 0.00 H new TER 855 ASN A 57