USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 444 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 74 LYS NZ :NH3+ 150:sc= -0.0756 (180deg=0) USER MOD Set 1.2: A 78 ASN : amide:sc= -0.495 X(o=-0.57,f=-1) USER MOD Set 2.1: A 42 CYS SG : rot -107:sc= -61.9! USER MOD Set 2.2: A 73 CYS SG : rot -151:sc= -49! USER MOD Set 3.1: A 29 CYS SG : rot 114:sc= -41.9! USER MOD Set 3.2: A 31 CYS SG : rot 39:sc= -37.7! USER MOD Set 3.3: A 33 ASN : amide:sc= -11! C(o=-1.7e+02!,f=-1.8e+02!) USER MOD Set 3.4: A 36 TYR OH : rot 33:sc= -0.952! USER MOD Set 3.5: A 39 MET CE :methyl 156:sc= -6.81! (180deg=-5.68!) USER MOD Set 3.6: A 53 HIS : no HE2:sc= -24.6! C(o=-1.7e+02!,f=-1.9e+02!) USER MOD Set 3.7: A 56 CYS SG : rot 140:sc= -44.1! USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 28 TYR OH : rot 85:sc= 0.0024 USER MOD Single : A 35 SER OG : rot 63:sc= 1.04 USER MOD Single : A 44 ASN : amide:sc= -11.5! C(o=-11!,f=-12!) USER MOD Single : A 54 TYR OH : rot 79:sc= -1.65! USER MOD Single : A 60 LYS NZ :NH3+ -158:sc= -0.799 (180deg=-1.41) USER MOD Single : A 61 GLN : amide:sc=-0.00735 X(o=-0.0073,f=-0.4) USER MOD Single : A 64 LYS NZ :NH3+ 139:sc= -0.097 (180deg=-0.82) USER MOD Single : A 66 LYS NZ :NH3+ -161:sc= -0.0307 (180deg=-0.347) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 48:sc= 0.119 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 81 SER OG : rot 180:sc=-0.000927 USER MOD Single : A 82 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.0032) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -9.217 15.666 0.220 1.00 25.00 N ATOM 2 CA GLN A 24 -8.906 14.244 0.093 1.00 25.00 C ATOM 3 C GLN A 24 -9.174 13.767 -1.332 1.00 25.00 C ATOM 4 O GLN A 24 -10.058 14.288 -2.015 1.00 25.00 O ATOM 5 CB GLN A 24 -9.754 13.429 1.072 1.00 50.00 C ATOM 6 CG GLN A 24 -9.338 13.765 2.507 1.00 50.00 C ATOM 7 CD GLN A 24 -10.123 12.909 3.498 1.00 50.00 C ATOM 8 OE1 GLN A 24 -11.346 12.815 3.403 1.00 50.00 O ATOM 9 NE2 GLN A 24 -9.487 12.278 4.447 1.00 50.00 N ATOM 0 HA GLN A 24 -7.851 14.101 0.325 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -10.811 13.651 0.927 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -9.623 12.363 0.884 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -8.269 13.593 2.633 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -9.516 14.822 2.707 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -8.473 12.359 4.522 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -10.004 11.704 5.113 1.00 50.00 H new ATOM 18 N GLU A 25 -8.397 12.781 -1.774 1.00 50.00 N ATOM 19 CA GLU A 25 -8.542 12.241 -3.125 1.00 50.00 C ATOM 20 C GLU A 25 -9.198 10.865 -3.095 1.00 50.00 C ATOM 21 O GLU A 25 -8.996 10.091 -2.157 1.00 50.00 O ATOM 22 CB GLU A 25 -7.167 12.127 -3.789 1.00 50.00 C ATOM 23 CG GLU A 25 -6.462 13.489 -3.761 1.00 50.00 C ATOM 24 CD GLU A 25 -5.773 13.721 -2.413 1.00 50.00 C ATOM 25 OE1 GLU A 25 -5.560 12.758 -1.692 1.00 50.00 O ATOM 26 OE2 GLU A 25 -5.464 14.866 -2.121 1.00 50.00 O ATOM 0 H GLU A 25 -7.663 12.341 -1.219 1.00 50.00 H new ATOM 0 HA GLU A 25 -9.176 12.920 -3.695 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -6.563 11.384 -3.269 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -7.277 11.785 -4.818 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -5.726 13.538 -4.563 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -7.187 14.282 -3.944 1.00 50.00 H new ATOM 33 N GLU A 26 -9.977 10.562 -4.134 1.00 12.50 N ATOM 34 CA GLU A 26 -10.650 9.272 -4.225 1.00 12.50 C ATOM 35 C GLU A 26 -10.006 8.416 -5.310 1.00 12.50 C ATOM 36 O GLU A 26 -10.698 7.830 -6.141 1.00 12.50 O ATOM 37 CB GLU A 26 -12.138 9.464 -4.538 1.00 12.50 C ATOM 38 CG GLU A 26 -12.803 10.281 -3.424 1.00 12.50 C ATOM 39 CD GLU A 26 -12.462 9.685 -2.058 1.00 50.00 C ATOM 40 OE1 GLU A 26 -12.909 8.581 -1.784 1.00 50.00 O ATOM 41 OE2 GLU A 26 -11.753 10.338 -1.309 1.00 50.00 O ATOM 0 H GLU A 26 -10.155 11.190 -4.918 1.00 12.50 H new ATOM 0 HA GLU A 26 -10.552 8.767 -3.264 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -12.255 9.974 -5.494 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -12.627 8.494 -4.632 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -12.466 11.317 -3.472 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -13.884 10.291 -3.565 1.00 12.50 H new ATOM 48 N VAL A 27 -8.674 8.344 -5.284 1.00 12.50 N ATOM 49 CA VAL A 27 -7.920 7.554 -6.255 1.00 12.50 C ATOM 50 C VAL A 27 -6.444 7.543 -5.859 1.00 12.50 C ATOM 51 O VAL A 27 -5.719 8.505 -6.113 1.00 12.50 O ATOM 52 CB VAL A 27 -8.090 8.130 -7.671 1.00 16.66 C ATOM 53 CG1 VAL A 27 -9.294 7.470 -8.353 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.321 9.641 -7.593 1.00 16.66 C ATOM 0 H VAL A 27 -8.094 8.826 -4.597 1.00 12.50 H new ATOM 0 HA VAL A 27 -8.302 6.533 -6.258 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.187 7.931 -8.247 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -9.413 7.879 -9.356 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -9.131 6.394 -8.417 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -10.195 7.667 -7.771 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.441 10.043 -8.599 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.221 9.842 -7.012 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -7.466 10.115 -7.112 1.00 16.66 H new ATOM 64 N TYR A 28 -6.011 6.462 -5.196 1.00 12.50 N ATOM 65 CA TYR A 28 -4.627 6.365 -4.730 1.00 12.50 C ATOM 66 C TYR A 28 -3.770 5.437 -5.602 1.00 12.50 C ATOM 67 O TYR A 28 -3.059 5.908 -6.491 1.00 12.50 O ATOM 68 CB TYR A 28 -4.601 5.871 -3.282 1.00 12.50 C ATOM 69 CG TYR A 28 -5.218 6.900 -2.360 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.897 8.258 -2.498 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.095 6.490 -1.349 1.00 12.50 C ATOM 72 CE1 TYR A 28 -5.460 9.200 -1.629 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.655 7.432 -0.479 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.337 8.789 -0.618 1.00 12.50 C ATOM 75 OH TYR A 28 -6.889 9.719 0.239 1.00 12.50 O ATOM 0 H TYR A 28 -6.593 5.654 -4.974 1.00 12.50 H new ATOM 0 HA TYR A 28 -4.197 7.364 -4.799 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.145 4.930 -3.203 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.573 5.671 -2.978 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -4.216 8.577 -3.274 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.340 5.444 -1.240 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -5.217 10.247 -1.739 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.332 7.113 0.299 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.694 10.102 -0.168 1.00 12.50 H new ATOM 85 N CYS A 29 -3.811 4.126 -5.322 1.00 12.50 N ATOM 86 CA CYS A 29 -3.001 3.158 -6.076 1.00 12.50 C ATOM 87 C CYS A 29 -3.075 3.414 -7.578 1.00 12.50 C ATOM 88 O CYS A 29 -4.009 4.056 -8.063 1.00 12.50 O ATOM 89 CB CYS A 29 -3.439 1.718 -5.762 1.00 12.50 C ATOM 90 SG CYS A 29 -4.566 1.081 -7.068 1.00 12.50 S ATOM 0 H CYS A 29 -4.389 3.715 -4.588 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.965 3.287 -5.763 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.562 1.075 -5.686 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.941 1.688 -4.795 1.00 12.50 H new ATOM 0 HG CYS A 29 -3.986 0.107 -7.704 1.00 12.50 H new ATOM 95 N PHE A 30 -2.077 2.913 -8.305 1.00 12.50 N ATOM 96 CA PHE A 30 -2.025 3.097 -9.752 1.00 12.50 C ATOM 97 C PHE A 30 -3.106 2.269 -10.448 1.00 12.50 C ATOM 98 O PHE A 30 -2.906 1.748 -11.545 1.00 12.50 O ATOM 99 CB PHE A 30 -0.635 2.708 -10.274 1.00 16.66 C ATOM 100 CG PHE A 30 -0.223 3.652 -11.382 1.00 16.66 C ATOM 101 CD1 PHE A 30 0.452 4.841 -11.073 1.00 16.66 C ATOM 102 CD2 PHE A 30 -0.515 3.342 -12.716 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.835 5.715 -12.096 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.131 4.217 -13.740 1.00 50.00 C ATOM 105 CZ PHE A 30 0.542 5.404 -13.430 1.00 50.00 C ATOM 0 H PHE A 30 -1.299 2.380 -7.917 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.211 4.147 -9.976 1.00 12.50 H new ATOM 0 HB2 PHE A 30 0.092 2.745 -9.463 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.649 1.683 -10.643 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.677 5.083 -10.045 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.037 2.427 -12.955 1.00 16.66 H new ATOM 0 HE1 PHE A 30 1.357 6.630 -11.857 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -0.354 3.976 -14.769 1.00 50.00 H new ATOM 0 HZ PHE A 30 0.836 6.080 -14.219 1.00 50.00 H new ATOM 115 N CYS A 31 -4.257 2.169 -9.794 1.00 12.50 N ATOM 116 CA CYS A 31 -5.390 1.426 -10.326 1.00 12.50 C ATOM 117 C CYS A 31 -6.558 2.386 -10.562 1.00 12.50 C ATOM 118 O CYS A 31 -7.661 1.976 -10.926 1.00 12.50 O ATOM 119 CB CYS A 31 -5.791 0.330 -9.335 1.00 12.50 C ATOM 120 SG CYS A 31 -4.998 0.645 -7.707 1.00 12.50 S ATOM 0 H CYS A 31 -4.430 2.598 -8.885 1.00 12.50 H new ATOM 0 HA CYS A 31 -5.118 0.960 -11.273 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.875 0.306 -9.224 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.488 -0.646 -9.715 1.00 12.50 H new ATOM 0 HG CYS A 31 -5.017 1.920 -7.455 1.00 12.50 H new ATOM 125 N ARG A 32 -6.279 3.677 -10.353 1.00 12.50 N ATOM 126 CA ARG A 32 -7.260 4.747 -10.537 1.00 12.50 C ATOM 127 C ARG A 32 -8.527 4.523 -9.711 1.00 12.50 C ATOM 128 O ARG A 32 -9.633 4.879 -10.123 1.00 12.50 O ATOM 129 CB ARG A 32 -7.594 4.923 -12.023 1.00 12.50 C ATOM 130 CG ARG A 32 -6.385 5.518 -12.774 1.00 12.50 C ATOM 131 CD ARG A 32 -5.747 6.641 -11.944 1.00 50.00 C ATOM 132 NE ARG A 32 -4.739 7.353 -12.722 1.00 50.00 N ATOM 133 CZ ARG A 32 -5.007 8.510 -13.327 1.00 50.00 C ATOM 134 NH1 ARG A 32 -6.221 8.992 -13.328 1.00 50.00 N ATOM 135 NH2 ARG A 32 -4.054 9.160 -13.935 1.00 50.00 N ATOM 0 H ARG A 32 -5.363 4.008 -10.051 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.806 5.668 -10.171 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.865 3.961 -12.459 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -8.458 5.578 -12.134 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -5.649 4.738 -12.970 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -6.704 5.907 -13.741 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -6.517 7.338 -11.614 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -5.291 6.222 -11.047 1.00 50.00 H new ATOM 0 HE ARG A 32 -3.804 6.955 -12.805 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -6.972 8.482 -12.863 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -6.418 9.878 -13.793 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -3.106 8.783 -13.947 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -4.256 10.046 -14.399 1.00 50.00 H new ATOM 149 N ASN A 33 -8.337 4.000 -8.510 1.00 12.50 N ATOM 150 CA ASN A 33 -9.434 3.797 -7.566 1.00 12.50 C ATOM 151 C ASN A 33 -8.901 4.160 -6.177 1.00 12.50 C ATOM 152 O ASN A 33 -7.724 4.493 -6.054 1.00 12.50 O ATOM 153 CB ASN A 33 -9.983 2.362 -7.610 1.00 12.50 C ATOM 154 CG ASN A 33 -8.856 1.353 -7.473 1.00 12.50 C ATOM 155 OD1 ASN A 33 -9.078 0.149 -7.604 1.00 50.00 O ATOM 156 ND2 ASN A 33 -7.660 1.774 -7.216 1.00 50.00 N ATOM 0 H ASN A 33 -7.426 3.705 -8.160 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.279 4.433 -7.831 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.706 2.219 -6.807 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.513 2.198 -8.549 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -6.894 1.107 -7.121 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -7.483 2.773 -7.109 1.00 50.00 H new ATOM 163 N VAL A 34 -9.745 4.172 -5.147 1.00 12.50 N ATOM 164 CA VAL A 34 -9.265 4.596 -3.826 1.00 12.50 C ATOM 165 C VAL A 34 -9.526 3.594 -2.699 1.00 12.50 C ATOM 166 O VAL A 34 -9.585 2.387 -2.906 1.00 12.50 O ATOM 167 CB VAL A 34 -9.896 5.948 -3.488 1.00 12.50 C ATOM 168 CG1 VAL A 34 -11.199 5.761 -2.706 1.00 12.50 C ATOM 169 CG2 VAL A 34 -8.890 6.772 -2.681 1.00 12.50 C ATOM 0 H VAL A 34 -10.728 3.905 -5.191 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.179 4.667 -3.895 1.00 12.50 H new ATOM 0 HB VAL A 34 -10.143 6.475 -4.410 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.629 6.736 -2.477 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.904 5.185 -3.306 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.993 5.228 -1.778 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -9.327 7.739 -2.433 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.639 6.241 -1.763 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -7.986 6.923 -3.272 1.00 12.50 H new ATOM 179 N SER A 35 -9.634 4.135 -1.488 1.00 12.50 N ATOM 180 CA SER A 35 -9.847 3.338 -0.286 1.00 12.50 C ATOM 181 C SER A 35 -11.266 2.784 -0.209 1.00 12.50 C ATOM 182 O SER A 35 -12.009 3.115 0.712 1.00 12.50 O ATOM 183 CB SER A 35 -9.569 4.196 0.967 1.00 12.50 C ATOM 184 OG SER A 35 -10.589 5.179 1.120 1.00 12.50 O ATOM 0 H SER A 35 -9.576 5.138 -1.314 1.00 12.50 H new ATOM 0 HA SER A 35 -9.158 2.495 -0.329 1.00 12.50 H new ATOM 0 HB2 SER A 35 -9.529 3.560 1.852 1.00 12.50 H new ATOM 0 HB3 SER A 35 -8.596 4.680 0.878 1.00 12.50 H new ATOM 0 HG SER A 35 -11.452 4.736 1.260 1.00 12.50 H new ATOM 190 N TYR A 36 -11.634 1.920 -1.160 1.00 12.50 N ATOM 191 CA TYR A 36 -12.970 1.316 -1.140 1.00 12.50 C ATOM 192 C TYR A 36 -13.150 0.529 0.152 1.00 12.50 C ATOM 193 O TYR A 36 -14.270 0.239 0.571 1.00 12.50 O ATOM 194 CB TYR A 36 -13.191 0.369 -2.332 1.00 12.50 C ATOM 195 CG TYR A 36 -11.896 0.105 -3.060 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.410 1.038 -3.977 1.00 12.50 C ATOM 197 CD2 TYR A 36 -11.190 -1.083 -2.831 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.219 0.784 -4.667 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.998 -1.334 -3.517 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.513 -0.398 -4.437 1.00 12.50 C ATOM 201 OH TYR A 36 -8.347 -0.649 -5.125 1.00 12.50 O ATOM 0 H TYR A 36 -11.041 1.628 -1.937 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.698 2.124 -1.207 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -13.613 -0.572 -1.980 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.916 0.806 -3.019 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -11.952 1.955 -4.154 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -11.567 -1.806 -2.123 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -9.845 1.505 -5.379 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.453 -2.249 -3.337 1.00 12.50 H new ATOM 0 HH TYR A 36 -7.881 0.195 -5.297 1.00 12.50 H new ATOM 211 N GLY A 37 -12.028 0.190 0.776 1.00 16.66 N ATOM 212 CA GLY A 37 -12.040 -0.561 2.027 1.00 16.66 C ATOM 213 C GLY A 37 -10.627 -0.657 2.595 1.00 16.66 C ATOM 214 O GLY A 37 -9.932 0.354 2.707 1.00 16.66 O ATOM 0 H GLY A 37 -11.095 0.424 0.435 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.697 -0.073 2.747 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.440 -1.560 1.856 1.00 16.66 H new ATOM 218 N PRO A 38 -10.192 -1.845 2.943 1.00 12.50 N ATOM 219 CA PRO A 38 -8.825 -2.084 3.503 1.00 12.50 C ATOM 220 C PRO A 38 -7.741 -1.334 2.723 1.00 12.50 C ATOM 221 O PRO A 38 -7.558 -1.563 1.525 1.00 12.50 O ATOM 222 CB PRO A 38 -8.657 -3.595 3.357 1.00 50.00 C ATOM 223 CG PRO A 38 -10.035 -4.151 3.453 1.00 50.00 C ATOM 224 CD PRO A 38 -10.963 -3.099 2.847 1.00 50.00 C ATOM 0 HA PRO A 38 -8.725 -1.728 4.528 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.195 -3.850 2.403 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.014 -3.997 4.140 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.112 -5.095 2.914 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.301 -4.354 4.490 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.213 -3.336 1.813 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.903 -3.033 3.395 1.00 50.00 H new ATOM 232 N MET A 39 -7.044 -0.423 3.402 1.00 12.50 N ATOM 233 CA MET A 39 -6.004 0.371 2.750 1.00 12.50 C ATOM 234 C MET A 39 -4.696 0.373 3.533 1.00 12.50 C ATOM 235 O MET A 39 -4.629 -0.081 4.675 1.00 12.50 O ATOM 236 CB MET A 39 -6.479 1.814 2.609 1.00 12.50 C ATOM 237 CG MET A 39 -7.054 2.037 1.213 1.00 12.50 C ATOM 238 SD MET A 39 -6.618 3.701 0.655 1.00 12.50 S ATOM 239 CE MET A 39 -5.093 3.263 -0.206 1.00 12.50 C ATOM 0 H MET A 39 -7.178 -0.218 4.392 1.00 12.50 H new ATOM 0 HA MET A 39 -5.819 -0.083 1.776 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.236 2.032 3.363 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.649 2.498 2.783 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.661 1.293 0.521 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.137 1.917 1.228 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.876 4.013 -0.966 1.00 12.50 H new ATOM 0 HE2 MET A 39 -4.271 3.222 0.508 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.210 2.289 -0.681 1.00 12.50 H new ATOM 249 N VAL A 40 -3.660 0.909 2.889 1.00 12.50 N ATOM 250 CA VAL A 40 -2.337 0.998 3.492 1.00 12.50 C ATOM 251 C VAL A 40 -1.484 2.021 2.741 1.00 12.50 C ATOM 252 O VAL A 40 -1.737 2.306 1.571 1.00 12.50 O ATOM 253 CB VAL A 40 -1.651 -0.363 3.421 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.363 -0.697 1.952 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.337 -0.318 4.213 1.00 12.50 C ATOM 0 H VAL A 40 -3.716 1.289 1.944 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.445 1.308 4.531 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.297 -1.128 3.851 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -0.872 -1.668 1.889 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.300 -0.727 1.395 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.712 0.067 1.526 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.152 -1.291 4.162 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.319 0.441 3.787 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.548 -0.072 5.254 1.00 12.50 H new ATOM 265 N ALA A 41 -0.464 2.549 3.412 1.00 12.50 N ATOM 266 CA ALA A 41 0.434 3.520 2.789 1.00 12.50 C ATOM 267 C ALA A 41 1.807 2.890 2.548 1.00 12.50 C ATOM 268 O ALA A 41 2.232 2.014 3.304 1.00 12.50 O ATOM 269 CB ALA A 41 0.581 4.749 3.688 1.00 50.00 C ATOM 0 H ALA A 41 -0.239 2.324 4.381 1.00 12.50 H new ATOM 0 HA ALA A 41 0.010 3.825 1.832 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.252 5.467 3.216 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.396 5.209 3.838 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.992 4.448 4.652 1.00 50.00 H new ATOM 275 N CYS A 42 2.496 3.335 1.493 1.00 12.50 N ATOM 276 CA CYS A 42 3.822 2.797 1.173 1.00 12.50 C ATOM 277 C CYS A 42 4.775 2.977 2.358 1.00 12.50 C ATOM 278 O CYS A 42 5.234 4.086 2.634 1.00 12.50 O ATOM 279 CB CYS A 42 4.411 3.503 -0.062 1.00 12.50 C ATOM 280 SG CYS A 42 5.383 2.267 -1.085 1.00 12.50 S ATOM 0 H CYS A 42 2.164 4.057 0.853 1.00 12.50 H new ATOM 0 HA CYS A 42 3.709 1.734 0.959 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.611 3.938 -0.661 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.058 4.323 0.249 1.00 12.50 H new ATOM 0 HG CYS A 42 6.655 2.502 -0.956 1.00 12.50 H new ATOM 285 N ASP A 43 5.071 1.876 3.052 1.00 12.50 N ATOM 286 CA ASP A 43 5.973 1.922 4.202 1.00 12.50 C ATOM 287 C ASP A 43 7.419 1.838 3.735 1.00 12.50 C ATOM 288 O ASP A 43 8.244 1.148 4.338 1.00 12.50 O ATOM 289 CB ASP A 43 5.673 0.762 5.155 1.00 12.50 C ATOM 290 CG ASP A 43 4.238 0.848 5.673 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.756 1.955 5.857 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.644 -0.196 5.884 1.00 12.50 O ATOM 0 H ASP A 43 4.702 0.949 2.839 1.00 12.50 H new ATOM 0 HA ASP A 43 5.820 2.865 4.728 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.823 -0.187 4.640 1.00 12.50 H new ATOM 0 HB3 ASP A 43 6.370 0.783 5.993 1.00 12.50 H new ATOM 297 N ASN A 44 7.711 2.539 2.648 1.00 12.50 N ATOM 298 CA ASN A 44 9.054 2.546 2.079 1.00 12.50 C ATOM 299 C ASN A 44 9.606 3.970 2.014 1.00 12.50 C ATOM 300 O ASN A 44 8.940 4.873 1.506 1.00 12.50 O ATOM 301 CB ASN A 44 8.999 1.938 0.673 1.00 12.50 C ATOM 302 CG ASN A 44 10.195 2.379 -0.169 1.00 12.50 C ATOM 303 OD1 ASN A 44 11.316 2.466 0.329 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.016 2.661 -1.428 1.00 12.50 N ATOM 0 H ASN A 44 7.036 3.111 2.141 1.00 12.50 H new ATOM 0 HA ASN A 44 9.716 1.956 2.713 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.983 0.850 0.745 1.00 12.50 H new ATOM 0 HB3 ASN A 44 8.074 2.238 0.180 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.806 2.954 -2.002 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.086 2.588 -1.840 1.00 12.50 H new ATOM 311 N PRO A 45 10.809 4.178 2.504 1.00 12.50 N ATOM 312 CA PRO A 45 11.477 5.513 2.492 1.00 12.50 C ATOM 313 C PRO A 45 11.187 6.288 1.207 1.00 12.50 C ATOM 314 O PRO A 45 11.095 7.517 1.219 1.00 12.50 O ATOM 315 CB PRO A 45 12.958 5.158 2.604 1.00 25.00 C ATOM 316 CG PRO A 45 12.996 3.884 3.385 1.00 25.00 C ATOM 317 CD PRO A 45 11.669 3.159 3.132 1.00 25.00 C ATOM 0 HA PRO A 45 11.127 6.166 3.292 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.408 5.030 1.620 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.515 5.947 3.109 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.838 3.266 3.073 1.00 25.00 H new ATOM 0 HG3 PRO A 45 13.127 4.088 4.448 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.805 2.297 2.479 1.00 25.00 H new ATOM 0 HD3 PRO A 45 11.234 2.790 4.061 1.00 25.00 H new ATOM 325 N ALA A 46 11.021 5.556 0.104 1.00 12.50 N ATOM 326 CA ALA A 46 10.713 6.174 -1.181 1.00 12.50 C ATOM 327 C ALA A 46 9.238 5.956 -1.515 1.00 12.50 C ATOM 328 O ALA A 46 8.387 6.748 -1.108 1.00 12.50 O ATOM 329 CB ALA A 46 11.601 5.587 -2.284 1.00 50.00 C ATOM 0 H ALA A 46 11.095 4.539 0.077 1.00 12.50 H new ATOM 0 HA ALA A 46 10.910 7.244 -1.116 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.358 6.059 -3.236 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.648 5.771 -2.044 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.429 4.513 -2.357 1.00 50.00 H new ATOM 335 N CYS A 47 8.938 4.874 -2.243 1.00 12.50 N ATOM 336 CA CYS A 47 7.555 4.557 -2.609 1.00 12.50 C ATOM 337 C CYS A 47 6.915 5.751 -3.343 1.00 12.50 C ATOM 338 O CYS A 47 6.484 6.717 -2.710 1.00 12.50 O ATOM 339 CB CYS A 47 6.748 4.239 -1.340 1.00 12.50 C ATOM 340 SG CYS A 47 6.252 2.457 -1.272 1.00 12.50 S ATOM 0 H CYS A 47 9.630 4.208 -2.588 1.00 12.50 H new ATOM 0 HA CYS A 47 7.551 3.691 -3.271 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.342 4.485 -0.460 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.857 4.866 -1.309 1.00 12.50 H new ATOM 345 N PRO A 48 6.863 5.706 -4.653 1.00 12.50 N ATOM 346 CA PRO A 48 6.282 6.802 -5.496 1.00 12.50 C ATOM 347 C PRO A 48 5.032 7.457 -4.891 1.00 12.50 C ATOM 348 O PRO A 48 4.851 8.669 -5.007 1.00 12.50 O ATOM 349 CB PRO A 48 5.959 6.089 -6.806 1.00 25.00 C ATOM 350 CG PRO A 48 6.995 5.018 -6.921 1.00 25.00 C ATOM 351 CD PRO A 48 7.357 4.599 -5.491 1.00 25.00 C ATOM 0 HA PRO A 48 6.974 7.638 -5.602 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.954 5.668 -6.790 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.003 6.775 -7.652 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.613 4.169 -7.488 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.874 5.385 -7.451 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.885 3.654 -5.221 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.432 4.462 -5.376 1.00 25.00 H new ATOM 359 N PHE A 49 4.181 6.660 -4.245 1.00 12.50 N ATOM 360 CA PHE A 49 2.968 7.193 -3.625 1.00 12.50 C ATOM 361 C PHE A 49 2.918 6.784 -2.152 1.00 12.50 C ATOM 362 O PHE A 49 3.860 6.174 -1.649 1.00 12.50 O ATOM 363 CB PHE A 49 1.725 6.691 -4.373 1.00 50.00 C ATOM 364 CG PHE A 49 1.643 7.367 -5.722 1.00 50.00 C ATOM 365 CD1 PHE A 49 1.049 8.630 -5.842 1.00 50.00 C ATOM 366 CD2 PHE A 49 2.161 6.726 -6.855 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.974 9.251 -7.095 1.00 50.00 C ATOM 368 CE2 PHE A 49 2.084 7.347 -8.107 1.00 50.00 C ATOM 369 CZ PHE A 49 1.490 8.609 -8.228 1.00 50.00 C ATOM 0 H PHE A 49 4.307 5.653 -4.138 1.00 12.50 H new ATOM 0 HA PHE A 49 2.983 8.281 -3.684 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.775 5.609 -4.499 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.827 6.903 -3.792 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.649 9.124 -4.969 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.620 5.753 -6.762 1.00 50.00 H new ATOM 0 HE1 PHE A 49 0.518 10.226 -7.188 1.00 50.00 H new ATOM 0 HE2 PHE A 49 2.483 6.852 -8.980 1.00 50.00 H new ATOM 0 HZ PHE A 49 1.430 9.087 -9.194 1.00 50.00 H new ATOM 379 N GLU A 50 1.835 7.131 -1.458 1.00 12.50 N ATOM 380 CA GLU A 50 1.717 6.792 -0.038 1.00 12.50 C ATOM 381 C GLU A 50 0.308 6.312 0.307 1.00 12.50 C ATOM 382 O GLU A 50 -0.140 6.437 1.447 1.00 12.50 O ATOM 383 CB GLU A 50 2.080 8.009 0.821 1.00 12.50 C ATOM 384 CG GLU A 50 3.602 8.100 0.962 1.00 12.50 C ATOM 385 CD GLU A 50 3.971 9.068 2.084 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.995 8.639 3.227 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.225 10.223 1.784 1.00 12.50 O ATOM 0 H GLU A 50 1.039 7.638 -1.846 1.00 12.50 H new ATOM 0 HA GLU A 50 2.410 5.977 0.172 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.692 8.919 0.364 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.618 7.924 1.804 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.015 7.113 1.173 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.042 8.436 0.023 1.00 12.50 H new ATOM 394 N TRP A 51 -0.376 5.748 -0.680 1.00 12.50 N ATOM 395 CA TRP A 51 -1.728 5.232 -0.480 1.00 12.50 C ATOM 396 C TRP A 51 -2.022 4.153 -1.519 1.00 12.50 C ATOM 397 O TRP A 51 -1.981 4.410 -2.723 1.00 12.50 O ATOM 398 CB TRP A 51 -2.753 6.362 -0.608 1.00 12.50 C ATOM 399 CG TRP A 51 -2.779 7.192 0.640 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.275 8.444 0.754 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.338 6.858 1.946 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.488 8.897 2.045 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.140 7.955 2.817 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.992 5.720 2.452 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.574 7.925 4.143 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.429 5.686 3.787 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.221 6.786 4.629 1.00 12.50 C ATOM 0 H TRP A 51 -0.018 5.635 -1.629 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.798 4.805 0.520 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.506 6.990 -1.464 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.742 5.944 -0.794 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.787 8.999 -0.034 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.199 9.814 2.385 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.159 4.867 1.811 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.411 8.775 4.788 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.928 4.807 4.166 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.561 6.754 5.654 1.00 12.50 H new ATOM 418 N PHE A 52 -2.291 2.939 -1.056 1.00 12.50 N ATOM 419 CA PHE A 52 -2.566 1.832 -1.966 1.00 12.50 C ATOM 420 C PHE A 52 -3.635 0.925 -1.382 1.00 12.50 C ATOM 421 O PHE A 52 -3.632 0.623 -0.188 1.00 12.50 O ATOM 422 CB PHE A 52 -1.283 1.035 -2.238 1.00 12.50 C ATOM 423 CG PHE A 52 -0.164 2.002 -2.542 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.317 2.841 -1.534 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.375 2.078 -3.834 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.332 3.754 -1.810 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.399 2.992 -4.108 1.00 12.50 C ATOM 428 CZ PHE A 52 1.875 3.830 -3.093 1.00 12.50 C ATOM 0 H PHE A 52 -2.325 2.696 -0.066 1.00 12.50 H new ATOM 0 HA PHE A 52 -2.930 2.238 -2.910 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.028 0.423 -1.373 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.432 0.355 -3.077 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.099 2.782 -0.539 1.00 12.50 H new ATOM 0 HD2 PHE A 52 0.001 1.433 -4.616 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.699 4.404 -1.030 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.821 3.051 -5.100 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.664 4.537 -3.303 1.00 12.50 H new ATOM 438 N HIS A 53 -4.555 0.505 -2.237 1.00 12.50 N ATOM 439 CA HIS A 53 -5.645 -0.359 -1.816 1.00 12.50 C ATOM 440 C HIS A 53 -5.261 -1.813 -2.016 1.00 12.50 C ATOM 441 O HIS A 53 -4.347 -2.127 -2.781 1.00 12.50 O ATOM 442 CB HIS A 53 -6.914 -0.047 -2.617 1.00 12.50 C ATOM 443 CG HIS A 53 -6.716 1.225 -3.392 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.434 1.233 -4.747 1.00 12.50 N ATOM 445 CD2 HIS A 53 -6.722 2.540 -3.005 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.276 2.515 -5.119 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.443 3.351 -4.097 1.00 12.50 N ATOM 0 H HIS A 53 -4.568 0.749 -3.227 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.841 -0.180 -0.759 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.139 -0.869 -3.297 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.766 0.053 -1.945 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -6.360 0.416 -5.353 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -6.915 2.892 -2.002 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -6.042 2.829 -6.126 1.00 12.50 H new ATOM 456 N TYR A 54 -5.954 -2.698 -1.318 1.00 12.50 N ATOM 457 CA TYR A 54 -5.664 -4.119 -1.419 1.00 12.50 C ATOM 458 C TYR A 54 -6.210 -4.676 -2.724 1.00 12.50 C ATOM 459 O TYR A 54 -5.691 -5.662 -3.252 1.00 12.50 O ATOM 460 CB TYR A 54 -6.246 -4.844 -0.208 1.00 12.50 C ATOM 461 CG TYR A 54 -5.660 -4.250 1.060 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.670 -3.254 0.992 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.110 -4.690 2.306 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.145 -2.707 2.163 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.581 -4.138 3.478 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.599 -3.148 3.406 1.00 50.00 C ATOM 467 OH TYR A 54 -4.080 -2.610 4.564 1.00 50.00 O ATOM 0 H TYR A 54 -6.714 -2.461 -0.681 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.585 -4.275 -1.424 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.332 -4.749 -0.200 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.019 -5.909 -0.263 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.315 -2.912 0.031 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -6.867 -5.458 2.366 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.386 -1.941 2.107 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -5.933 -4.479 4.441 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.493 -1.738 4.733 1.00 50.00 H new ATOM 477 N GLY A 55 -7.222 -4.004 -3.269 1.00 12.50 N ATOM 478 CA GLY A 55 -7.791 -4.404 -4.548 1.00 12.50 C ATOM 479 C GLY A 55 -6.812 -4.010 -5.644 1.00 12.50 C ATOM 480 O GLY A 55 -6.698 -4.673 -6.678 1.00 12.50 O ATOM 0 H GLY A 55 -7.660 -3.186 -2.846 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.970 -5.479 -4.566 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.754 -3.918 -4.705 1.00 12.50 H new ATOM 484 N CYS A 56 -6.092 -2.924 -5.371 1.00 12.50 N ATOM 485 CA CYS A 56 -5.081 -2.410 -6.282 1.00 12.50 C ATOM 486 C CYS A 56 -3.882 -3.349 -6.292 1.00 12.50 C ATOM 487 O CYS A 56 -3.480 -3.861 -7.337 1.00 12.50 O ATOM 488 CB CYS A 56 -4.629 -1.027 -5.796 1.00 12.50 C ATOM 489 SG CYS A 56 -4.792 0.223 -7.126 1.00 12.50 S ATOM 0 H CYS A 56 -6.195 -2.380 -4.514 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.496 -2.337 -7.287 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.227 -0.727 -4.935 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.592 -1.076 -5.463 1.00 12.50 H new ATOM 0 HG CYS A 56 -5.233 1.338 -6.622 1.00 12.50 H new ATOM 494 N VAL A 57 -3.313 -3.562 -5.110 1.00 12.50 N ATOM 495 CA VAL A 57 -2.153 -4.425 -4.969 1.00 12.50 C ATOM 496 C VAL A 57 -2.576 -5.866 -4.683 1.00 12.50 C ATOM 497 O VAL A 57 -3.466 -6.404 -5.346 1.00 12.50 O ATOM 498 CB VAL A 57 -1.275 -3.908 -3.831 1.00 12.50 C ATOM 499 CG1 VAL A 57 -0.942 -2.434 -4.063 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.021 -4.060 -2.503 1.00 12.50 C ATOM 0 H VAL A 57 -3.639 -3.147 -4.237 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.593 -4.414 -5.904 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.350 -4.484 -3.799 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.316 -2.070 -3.249 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.409 -2.326 -5.007 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.864 -1.854 -4.099 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.395 -3.691 -1.690 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -2.947 -3.485 -2.538 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.253 -5.112 -2.334 1.00 12.50 H new ATOM 510 N GLY A 58 -1.931 -6.484 -3.691 1.00 12.50 N ATOM 511 CA GLY A 58 -2.247 -7.863 -3.325 1.00 12.50 C ATOM 512 C GLY A 58 -1.915 -8.163 -1.862 1.00 12.50 C ATOM 513 O GLY A 58 -0.758 -8.402 -1.518 1.00 12.50 O ATOM 0 H GLY A 58 -1.194 -6.055 -3.132 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.306 -8.050 -3.501 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.691 -8.545 -3.969 1.00 12.50 H new ATOM 517 N LEU A 59 -2.948 -8.179 -1.012 1.00 12.50 N ATOM 518 CA LEU A 59 -2.772 -8.488 0.408 1.00 12.50 C ATOM 519 C LEU A 59 -4.100 -8.464 1.165 1.00 12.50 C ATOM 520 O LEU A 59 -4.781 -7.444 1.232 1.00 12.50 O ATOM 521 CB LEU A 59 -1.761 -7.552 1.118 1.00 12.50 C ATOM 522 CG LEU A 59 -1.734 -6.086 0.600 1.00 12.50 C ATOM 523 CD1 LEU A 59 -2.988 -5.676 -0.176 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.600 -5.146 1.799 1.00 12.50 C ATOM 0 H LEU A 59 -3.911 -7.982 -1.284 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.363 -9.498 0.428 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -1.990 -7.539 2.184 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.762 -7.976 1.012 1.00 12.50 H new ATOM 0 HG LEU A 59 -0.890 -6.018 -0.087 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -2.891 -4.641 -0.503 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.105 -6.322 -1.046 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -3.862 -5.773 0.468 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.580 -4.113 1.451 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.449 -5.287 2.468 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.676 -5.367 2.333 1.00 12.50 H new ATOM 536 N LYS A 60 -4.455 -9.594 1.765 1.00 12.50 N ATOM 537 CA LYS A 60 -5.686 -9.667 2.539 1.00 12.50 C ATOM 538 C LYS A 60 -5.431 -9.062 3.911 1.00 12.50 C ATOM 539 O LYS A 60 -4.958 -9.744 4.819 1.00 12.50 O ATOM 540 CB LYS A 60 -6.155 -11.120 2.689 1.00 50.00 C ATOM 541 CG LYS A 60 -6.006 -11.871 1.356 1.00 50.00 C ATOM 542 CD LYS A 60 -6.824 -11.176 0.261 1.00 50.00 C ATOM 543 CE LYS A 60 -8.297 -11.097 0.679 1.00 50.00 C ATOM 544 NZ LYS A 60 -8.713 -12.381 1.314 1.00 50.00 N ATOM 0 H LYS A 60 -3.917 -10.460 1.731 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.469 -9.114 2.021 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.571 -11.619 3.462 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -7.196 -11.141 3.012 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -4.956 -11.908 1.067 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -6.341 -12.902 1.472 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -6.433 -10.174 0.084 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -6.732 -11.724 -0.677 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -8.443 -10.272 1.376 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -8.921 -10.892 -0.191 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -9.747 -12.478 1.257 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -8.263 -13.176 0.817 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -8.419 -12.386 2.312 1.00 50.00 H new ATOM 558 N GLN A 61 -5.717 -7.766 4.033 1.00 12.50 N ATOM 559 CA GLN A 61 -5.495 -7.038 5.283 1.00 12.50 C ATOM 560 C GLN A 61 -4.000 -6.810 5.511 1.00 12.50 C ATOM 561 O GLN A 61 -3.228 -7.769 5.588 1.00 12.50 O ATOM 562 CB GLN A 61 -6.090 -7.792 6.477 1.00 25.00 C ATOM 563 CG GLN A 61 -7.594 -7.984 6.266 1.00 25.00 C ATOM 564 CD GLN A 61 -8.225 -8.557 7.529 1.00 50.00 C ATOM 565 OE1 GLN A 61 -7.970 -8.065 8.627 1.00 50.00 O ATOM 566 NE2 GLN A 61 -9.036 -9.574 7.438 1.00 50.00 N ATOM 0 H GLN A 61 -6.104 -7.197 3.280 1.00 12.50 H new ATOM 0 HA GLN A 61 -5.997 -6.074 5.198 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.602 -8.760 6.588 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.910 -7.236 7.397 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -8.060 -7.031 6.016 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.770 -8.654 5.425 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -9.245 -9.979 6.526 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.461 -9.964 8.279 1.00 50.00 H new ATOM 575 N ALA A 62 -3.602 -5.535 5.614 1.00 12.50 N ATOM 576 CA ALA A 62 -2.193 -5.178 5.833 1.00 12.50 C ATOM 577 C ALA A 62 -1.524 -6.181 6.775 1.00 12.50 C ATOM 578 O ALA A 62 -1.778 -6.172 7.981 1.00 12.50 O ATOM 579 CB ALA A 62 -2.087 -3.763 6.429 1.00 50.00 C ATOM 0 H ALA A 62 -4.233 -4.736 5.550 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.683 -5.202 4.870 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -1.038 -3.512 6.586 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.533 -3.044 5.742 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.615 -3.729 7.382 1.00 50.00 H new ATOM 585 N PRO A 63 -0.694 -7.051 6.246 1.00 16.66 N ATOM 586 CA PRO A 63 0.011 -8.092 7.056 1.00 16.66 C ATOM 587 C PRO A 63 0.623 -7.521 8.333 1.00 16.66 C ATOM 588 O PRO A 63 1.391 -6.560 8.288 1.00 16.66 O ATOM 589 CB PRO A 63 1.098 -8.606 6.111 1.00 16.66 C ATOM 590 CG PRO A 63 0.563 -8.379 4.739 1.00 16.66 C ATOM 591 CD PRO A 63 -0.335 -7.142 4.819 1.00 16.66 C ATOM 0 HA PRO A 63 -0.669 -8.872 7.399 1.00 16.66 H new ATOM 0 HB2 PRO A 63 2.036 -8.071 6.261 1.00 16.66 H new ATOM 0 HB3 PRO A 63 1.303 -9.663 6.284 1.00 16.66 H new ATOM 0 HG2 PRO A 63 1.374 -8.224 4.028 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -0.001 -9.246 4.395 1.00 16.66 H new ATOM 0 HD2 PRO A 63 0.188 -6.247 4.482 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.220 -7.250 4.191 1.00 16.66 H new ATOM 599 N LYS A 64 0.270 -8.126 9.467 1.00 25.00 N ATOM 600 CA LYS A 64 0.775 -7.684 10.767 1.00 25.00 C ATOM 601 C LYS A 64 0.388 -6.231 11.022 1.00 25.00 C ATOM 602 O LYS A 64 -0.654 -5.951 11.617 1.00 25.00 O ATOM 603 CB LYS A 64 2.301 -7.831 10.831 1.00 25.00 C ATOM 604 CG LYS A 64 2.685 -9.305 10.685 1.00 25.00 C ATOM 605 CD LYS A 64 4.201 -9.453 10.830 1.00 25.00 C ATOM 606 CE LYS A 64 4.602 -10.907 10.575 1.00 25.00 C ATOM 607 NZ LYS A 64 4.220 -11.287 9.185 1.00 25.00 N ATOM 0 H LYS A 64 -0.364 -8.924 9.512 1.00 25.00 H new ATOM 0 HA LYS A 64 0.327 -8.312 11.537 1.00 25.00 H new ATOM 0 HB2 LYS A 64 2.766 -7.244 10.039 1.00 25.00 H new ATOM 0 HB3 LYS A 64 2.674 -7.440 11.778 1.00 25.00 H new ATOM 0 HG2 LYS A 64 2.176 -9.901 11.443 1.00 25.00 H new ATOM 0 HG3 LYS A 64 2.363 -9.681 9.714 1.00 25.00 H new ATOM 0 HD2 LYS A 64 4.710 -8.796 10.125 1.00 25.00 H new ATOM 0 HD3 LYS A 64 4.512 -9.149 11.830 1.00 25.00 H new ATOM 0 HE2 LYS A 64 5.676 -11.030 10.716 1.00 25.00 H new ATOM 0 HE3 LYS A 64 4.109 -11.563 11.292 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 4.978 -11.859 8.761 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 3.339 -11.840 9.206 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 4.076 -10.428 8.617 1.00 25.00 H new ATOM 621 N GLY A 65 1.232 -5.314 10.564 1.00 25.00 N ATOM 622 CA GLY A 65 0.982 -3.890 10.737 1.00 25.00 C ATOM 623 C GLY A 65 1.805 -3.083 9.744 1.00 25.00 C ATOM 624 O GLY A 65 1.833 -1.854 9.801 1.00 25.00 O ATOM 0 H GLY A 65 2.097 -5.533 10.069 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -0.078 -3.681 10.595 1.00 25.00 H new ATOM 0 HA3 GLY A 65 1.233 -3.591 11.755 1.00 25.00 H new ATOM 628 N LYS A 66 2.477 -3.786 8.835 1.00 12.50 N ATOM 629 CA LYS A 66 3.303 -3.125 7.834 1.00 12.50 C ATOM 630 C LYS A 66 3.175 -3.805 6.476 1.00 12.50 C ATOM 631 O LYS A 66 3.337 -5.020 6.358 1.00 12.50 O ATOM 632 CB LYS A 66 4.772 -3.154 8.264 1.00 12.50 C ATOM 633 CG LYS A 66 4.955 -2.334 9.546 1.00 12.50 C ATOM 634 CD LYS A 66 6.450 -2.126 9.820 1.00 12.50 C ATOM 635 CE LYS A 66 7.110 -3.470 10.142 1.00 12.50 C ATOM 636 NZ LYS A 66 6.613 -3.967 11.457 1.00 12.50 N ATOM 0 H LYS A 66 2.465 -4.804 8.773 1.00 12.50 H new ATOM 0 HA LYS A 66 2.957 -2.095 7.747 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.091 -4.183 8.431 1.00 12.50 H new ATOM 0 HB3 LYS A 66 5.401 -2.750 7.470 1.00 12.50 H new ATOM 0 HG2 LYS A 66 4.456 -1.370 9.446 1.00 12.50 H new ATOM 0 HG3 LYS A 66 4.490 -2.848 10.387 1.00 12.50 H new ATOM 0 HD2 LYS A 66 6.929 -1.674 8.951 1.00 12.50 H new ATOM 0 HD3 LYS A 66 6.584 -1.436 10.653 1.00 12.50 H new ATOM 0 HE2 LYS A 66 6.885 -4.194 9.359 1.00 12.50 H new ATOM 0 HE3 LYS A 66 8.194 -3.357 10.170 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 7.269 -4.684 11.828 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 6.552 -3.174 12.127 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 5.671 -4.390 11.335 1.00 12.50 H new ATOM 650 N TRP A 67 2.919 -2.997 5.455 1.00 99.99 N ATOM 651 CA TRP A 67 2.812 -3.492 4.092 1.00 99.99 C ATOM 652 C TRP A 67 3.544 -2.530 3.177 1.00 99.99 C ATOM 653 O TRP A 67 3.795 -1.384 3.548 1.00 99.99 O ATOM 654 CB TRP A 67 1.344 -3.609 3.661 1.00 99.99 C ATOM 655 CG TRP A 67 1.249 -3.669 2.162 1.00 99.99 C ATOM 656 CD1 TRP A 67 1.013 -2.604 1.364 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.390 -4.818 1.276 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.976 -3.027 0.051 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.210 -4.380 -0.059 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.645 -6.185 1.492 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.287 -5.261 -1.138 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.724 -7.074 0.406 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.543 -6.612 -0.905 1.00 99.99 C ATOM 0 H TRP A 67 2.781 -1.991 5.548 1.00 99.99 H new ATOM 0 HA TRP A 67 3.255 -4.486 4.033 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.899 -4.503 4.097 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.778 -2.756 4.035 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.876 -1.587 1.700 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.797 -2.412 -0.743 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.781 -6.553 2.498 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.149 -4.899 -2.146 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.926 -8.120 0.583 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.602 -7.302 -1.734 1.00 99.99 H new ATOM 674 N TYR A 68 3.887 -2.989 1.988 1.00 99.99 N ATOM 675 CA TYR A 68 4.585 -2.136 1.054 1.00 99.99 C ATOM 676 C TYR A 68 3.674 -1.757 -0.088 1.00 99.99 C ATOM 677 O TYR A 68 3.161 -2.612 -0.805 1.00 99.99 O ATOM 678 CB TYR A 68 5.838 -2.825 0.549 1.00 99.99 C ATOM 679 CG TYR A 68 6.928 -2.586 1.561 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.552 -1.334 1.632 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.306 -3.607 2.440 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.554 -1.106 2.580 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.307 -3.377 3.389 1.00 99.99 C ATOM 684 CZ TYR A 68 8.933 -2.127 3.457 1.00 99.99 C ATOM 685 OH TYR A 68 9.921 -1.900 4.395 1.00 99.99 O ATOM 0 H TYR A 68 3.696 -3.933 1.653 1.00 99.99 H new ATOM 0 HA TYR A 68 4.885 -1.221 1.565 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.662 -3.893 0.420 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.126 -2.430 -0.425 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.259 -0.545 0.955 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.825 -4.572 2.386 1.00 99.99 H new ATOM 0 HE1 TYR A 68 9.036 -0.141 2.635 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.597 -4.164 4.069 1.00 99.99 H new ATOM 0 HH TYR A 68 10.062 -2.712 4.925 1.00 99.99 H new ATOM 695 N CYS A 69 3.474 -0.458 -0.208 1.00 99.99 N ATOM 696 CA CYS A 69 2.611 0.132 -1.220 1.00 99.99 C ATOM 697 C CYS A 69 2.447 -0.743 -2.460 1.00 99.99 C ATOM 698 O CYS A 69 1.379 -0.765 -3.067 1.00 99.99 O ATOM 699 CB CYS A 69 3.167 1.494 -1.615 1.00 99.99 C ATOM 700 SG CYS A 69 4.967 1.622 -1.227 1.00 99.99 S ATOM 0 H CYS A 69 3.913 0.230 0.404 1.00 99.99 H new ATOM 0 HA CYS A 69 1.618 0.231 -0.781 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.010 1.658 -2.681 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.623 2.278 -1.088 1.00 99.99 H new ATOM 705 N SER A 70 3.496 -1.459 -2.832 1.00 99.99 N ATOM 706 CA SER A 70 3.439 -2.325 -4.001 1.00 99.99 C ATOM 707 C SER A 70 4.565 -3.345 -3.949 1.00 99.99 C ATOM 708 O SER A 70 5.533 -3.171 -3.207 1.00 99.99 O ATOM 709 CB SER A 70 3.555 -1.489 -5.279 1.00 99.99 C ATOM 710 OG SER A 70 2.280 -1.407 -5.901 1.00 99.99 O ATOM 0 H SER A 70 4.393 -1.459 -2.346 1.00 99.99 H new ATOM 0 HA SER A 70 2.484 -2.850 -4.004 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.922 -0.490 -5.043 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.276 -1.941 -5.959 1.00 99.99 H new ATOM 0 HG SER A 70 1.604 -1.171 -5.232 1.00 99.99 H new ATOM 716 N LYS A 71 4.438 -4.406 -4.744 1.00 99.99 N ATOM 717 CA LYS A 71 5.463 -5.442 -4.784 1.00 99.99 C ATOM 718 C LYS A 71 6.839 -4.798 -4.940 1.00 99.99 C ATOM 719 O LYS A 71 7.855 -5.366 -4.537 1.00 99.99 O ATOM 720 CB LYS A 71 5.190 -6.404 -5.944 1.00 99.99 C ATOM 721 CG LYS A 71 3.891 -7.172 -5.674 1.00 99.99 C ATOM 722 CD LYS A 71 3.713 -8.268 -6.727 1.00 99.99 C ATOM 723 CE LYS A 71 2.351 -8.943 -6.540 1.00 99.99 C ATOM 724 NZ LYS A 71 1.995 -9.687 -7.780 1.00 99.99 N ATOM 0 H LYS A 71 3.643 -4.568 -5.362 1.00 99.99 H new ATOM 0 HA LYS A 71 5.441 -6.007 -3.852 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.110 -5.850 -6.879 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.021 -7.101 -6.056 1.00 99.99 H new ATOM 0 HG2 LYS A 71 3.918 -7.612 -4.677 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.042 -6.489 -5.698 1.00 99.99 H new ATOM 0 HD2 LYS A 71 3.784 -7.841 -7.727 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.511 -9.005 -6.638 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.384 -9.625 -5.690 1.00 99.99 H new ATOM 0 HE3 LYS A 71 1.589 -8.195 -6.320 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 1.070 -10.146 -7.656 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.948 -9.025 -8.581 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 2.718 -10.410 -7.971 1.00 99.99 H new ATOM 738 N ASP A 72 6.847 -3.589 -5.506 1.00 99.99 N ATOM 739 CA ASP A 72 8.082 -2.837 -5.696 1.00 99.99 C ATOM 740 C ASP A 72 8.355 -1.982 -4.461 1.00 99.99 C ATOM 741 O ASP A 72 9.447 -2.026 -3.902 1.00 99.99 O ATOM 742 CB ASP A 72 7.962 -1.941 -6.933 1.00 99.99 C ATOM 743 CG ASP A 72 9.336 -1.421 -7.358 1.00 99.99 C ATOM 744 OD1 ASP A 72 10.297 -2.165 -7.242 1.00 99.99 O ATOM 745 OD2 ASP A 72 9.406 -0.286 -7.801 1.00 99.99 O ATOM 0 H ASP A 72 6.009 -3.112 -5.840 1.00 99.99 H new ATOM 0 HA ASP A 72 8.908 -3.533 -5.842 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.510 -2.501 -7.752 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.300 -1.102 -6.718 1.00 99.99 H new ATOM 750 N CYS A 73 7.341 -1.222 -4.034 1.00 12.50 N ATOM 751 CA CYS A 73 7.450 -0.369 -2.844 1.00 12.50 C ATOM 752 C CYS A 73 8.291 -1.084 -1.772 1.00 12.50 C ATOM 753 O CYS A 73 9.061 -0.452 -1.051 1.00 12.50 O ATOM 754 CB CYS A 73 6.028 -0.079 -2.326 1.00 12.50 C ATOM 755 SG CYS A 73 5.837 1.645 -1.637 1.00 12.50 S ATOM 0 H CYS A 73 6.433 -1.180 -4.496 1.00 12.50 H new ATOM 0 HA CYS A 73 7.944 0.571 -3.088 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.316 -0.220 -3.139 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.775 -0.803 -1.552 1.00 12.50 H new ATOM 0 HG CYS A 73 4.923 1.644 -0.712 1.00 12.50 H new ATOM 760 N LYS A 74 8.161 -2.417 -1.710 1.00 12.50 N ATOM 761 CA LYS A 74 8.933 -3.227 -0.760 1.00 12.50 C ATOM 762 C LYS A 74 10.368 -3.372 -1.249 1.00 12.50 C ATOM 763 O LYS A 74 11.317 -3.062 -0.529 1.00 12.50 O ATOM 764 CB LYS A 74 8.314 -4.624 -0.626 1.00 16.66 C ATOM 765 CG LYS A 74 9.094 -5.444 0.409 1.00 16.66 C ATOM 766 CD LYS A 74 8.306 -6.712 0.755 1.00 50.00 C ATOM 767 CE LYS A 74 8.968 -7.425 1.938 1.00 50.00 C ATOM 768 NZ LYS A 74 10.115 -8.241 1.447 1.00 50.00 N ATOM 0 H LYS A 74 7.530 -2.955 -2.305 1.00 12.50 H new ATOM 0 HA LYS A 74 8.919 -2.728 0.209 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.270 -4.541 -0.325 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.328 -5.132 -1.591 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.075 -5.709 0.015 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.261 -4.850 1.308 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.276 -6.455 1.003 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.270 -7.376 -0.108 1.00 50.00 H new ATOM 0 HE2 LYS A 74 9.314 -6.695 2.669 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.243 -8.063 2.443 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 10.840 -8.303 2.190 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 9.783 -9.197 1.206 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 10.523 -7.793 0.602 1.00 50.00 H new ATOM 782 N GLU A 75 10.510 -3.845 -2.485 1.00 12.50 N ATOM 783 CA GLU A 75 11.823 -4.034 -3.088 1.00 12.50 C ATOM 784 C GLU A 75 12.588 -2.713 -3.124 1.00 12.50 C ATOM 785 O GLU A 75 13.816 -2.699 -3.076 1.00 12.50 O ATOM 786 CB GLU A 75 11.663 -4.583 -4.511 1.00 50.00 C ATOM 787 CG GLU A 75 12.966 -5.253 -4.967 1.00 50.00 C ATOM 788 CD GLU A 75 13.321 -6.415 -4.040 1.00 50.00 C ATOM 789 OE1 GLU A 75 12.461 -7.252 -3.811 1.00 50.00 O ATOM 790 OE2 GLU A 75 14.447 -6.450 -3.574 1.00 50.00 O ATOM 0 H GLU A 75 9.729 -4.104 -3.088 1.00 12.50 H new ATOM 0 HA GLU A 75 12.387 -4.747 -2.486 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.845 -5.303 -4.542 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.402 -3.774 -5.194 1.00 50.00 H new ATOM 0 HG2 GLU A 75 12.858 -5.615 -5.989 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.775 -4.523 -4.972 1.00 50.00 H new ATOM 797 N ILE A 76 11.851 -1.604 -3.197 1.00 16.66 N ATOM 798 CA ILE A 76 12.468 -0.282 -3.226 1.00 16.66 C ATOM 799 C ILE A 76 13.073 0.036 -1.862 1.00 16.66 C ATOM 800 O ILE A 76 14.130 0.660 -1.769 1.00 16.66 O ATOM 801 CB ILE A 76 11.423 0.781 -3.590 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.822 0.464 -4.967 1.00 50.00 C ATOM 803 CG2 ILE A 76 12.084 2.162 -3.637 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.494 1.208 -5.138 1.00 50.00 C ATOM 0 H ILE A 76 10.832 -1.597 -3.237 1.00 16.66 H new ATOM 0 HA ILE A 76 13.256 -0.277 -3.979 1.00 16.66 H new ATOM 0 HB ILE A 76 10.636 0.778 -2.836 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.517 0.757 -5.754 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.663 -0.610 -5.066 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.338 2.914 -3.896 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.510 2.395 -2.661 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.874 2.162 -4.387 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.072 0.979 -6.117 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.798 0.893 -4.360 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.666 2.281 -5.059 1.00 50.00 H new ATOM 816 N ALA A 77 12.394 -0.410 -0.807 1.00 50.00 N ATOM 817 CA ALA A 77 12.867 -0.184 0.554 1.00 50.00 C ATOM 818 C ALA A 77 14.015 -1.134 0.878 1.00 50.00 C ATOM 819 O ALA A 77 14.990 -0.748 1.524 1.00 50.00 O ATOM 820 CB ALA A 77 11.724 -0.404 1.547 1.00 50.00 C ATOM 0 H ALA A 77 11.518 -0.928 -0.870 1.00 50.00 H new ATOM 0 HA ALA A 77 13.222 0.843 0.634 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.085 -0.233 2.561 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.913 0.291 1.329 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.358 -1.427 1.460 1.00 50.00 H new ATOM 826 N ASN A 78 13.892 -2.377 0.418 1.00 50.00 N ATOM 827 CA ASN A 78 14.923 -3.384 0.654 1.00 50.00 C ATOM 828 C ASN A 78 16.135 -3.118 -0.233 1.00 50.00 C ATOM 829 O ASN A 78 17.278 -3.305 0.187 1.00 50.00 O ATOM 830 CB ASN A 78 14.368 -4.781 0.358 1.00 50.00 C ATOM 831 CG ASN A 78 13.198 -5.097 1.288 1.00 50.00 C ATOM 832 OD1 ASN A 78 13.035 -4.458 2.328 1.00 50.00 O ATOM 833 ND2 ASN A 78 12.367 -6.053 0.970 1.00 50.00 N ATOM 0 H ASN A 78 13.091 -2.710 -0.119 1.00 50.00 H new ATOM 0 HA ASN A 78 15.228 -3.331 1.699 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.041 -4.837 -0.680 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.154 -5.526 0.485 1.00 50.00 H new ATOM 0 HD21 ASN A 78 11.582 -6.271 1.583 1.00 50.00 H new ATOM 0 HD22 ASN A 78 12.503 -6.581 0.108 1.00 50.00 H new ATOM 840 N GLN A 79 15.871 -2.679 -1.461 1.00 25.00 N ATOM 841 CA GLN A 79 16.935 -2.381 -2.417 1.00 25.00 C ATOM 842 C GLN A 79 16.658 -1.053 -3.113 1.00 25.00 C ATOM 843 O GLN A 79 15.527 -0.778 -3.512 1.00 25.00 O ATOM 844 CB GLN A 79 17.029 -3.492 -3.466 1.00 25.00 C ATOM 845 CG GLN A 79 17.419 -4.813 -2.795 1.00 25.00 C ATOM 846 CD GLN A 79 17.562 -5.913 -3.846 1.00 50.00 C ATOM 847 OE1 GLN A 79 16.961 -5.834 -4.918 1.00 50.00 O ATOM 848 NE2 GLN A 79 18.327 -6.942 -3.601 1.00 50.00 N ATOM 0 H GLN A 79 14.929 -2.521 -1.818 1.00 25.00 H new ATOM 0 HA GLN A 79 17.878 -2.316 -1.875 1.00 25.00 H new ATOM 0 HB2 GLN A 79 16.073 -3.603 -3.978 1.00 25.00 H new ATOM 0 HB3 GLN A 79 17.767 -3.227 -4.223 1.00 25.00 H new ATOM 0 HG2 GLN A 79 18.357 -4.692 -2.254 1.00 25.00 H new ATOM 0 HG3 GLN A 79 16.663 -5.095 -2.062 1.00 25.00 H new ATOM 0 HE21 GLN A 79 18.825 -7.007 -2.713 1.00 50.00 H new ATOM 0 HE22 GLN A 79 18.427 -7.681 -4.297 1.00 50.00 H new ATOM 857 N ARG A 80 17.697 -0.236 -3.264 1.00 25.00 N ATOM 858 CA ARG A 80 17.550 1.061 -3.921 1.00 25.00 C ATOM 859 C ARG A 80 16.879 0.893 -5.281 1.00 25.00 C ATOM 860 O ARG A 80 15.965 1.643 -5.629 1.00 25.00 O ATOM 861 CB ARG A 80 18.922 1.717 -4.095 1.00 50.00 C ATOM 862 CG ARG A 80 19.561 1.934 -2.720 1.00 50.00 C ATOM 863 CD ARG A 80 20.880 2.694 -2.875 1.00 50.00 C ATOM 864 NE ARG A 80 21.616 2.681 -1.613 1.00 50.00 N ATOM 865 CZ ARG A 80 22.462 3.657 -1.290 1.00 50.00 C ATOM 866 NH1 ARG A 80 22.662 4.656 -2.107 1.00 50.00 N ATOM 867 NH2 ARG A 80 23.098 3.616 -0.150 1.00 50.00 N ATOM 0 H ARG A 80 18.642 -0.446 -2.944 1.00 25.00 H new ATOM 0 HA ARG A 80 16.925 1.700 -3.297 1.00 25.00 H new ATOM 0 HB2 ARG A 80 19.563 1.086 -4.711 1.00 50.00 H new ATOM 0 HB3 ARG A 80 18.818 2.670 -4.614 1.00 50.00 H new ATOM 0 HG2 ARG A 80 18.882 2.494 -2.077 1.00 50.00 H new ATOM 0 HG3 ARG A 80 19.739 0.974 -2.236 1.00 50.00 H new ATOM 0 HD2 ARG A 80 21.482 2.238 -3.661 1.00 50.00 H new ATOM 0 HD3 ARG A 80 20.683 3.722 -3.180 1.00 50.00 H new ATOM 0 HE ARG A 80 21.478 1.906 -0.964 1.00 50.00 H new ATOM 0 HH11 ARG A 80 22.169 4.692 -2.999 1.00 50.00 H new ATOM 0 HH12 ARG A 80 23.312 5.400 -1.853 1.00 50.00 H new ATOM 0 HH21 ARG A 80 22.946 2.837 0.491 1.00 50.00 H new ATOM 0 HH22 ARG A 80 23.747 4.363 0.099 1.00 50.00 H new ATOM 881 N SER A 81 17.335 -0.105 -6.039 1.00 25.00 N ATOM 882 CA SER A 81 16.778 -0.383 -7.361 1.00 25.00 C ATOM 883 C SER A 81 17.620 -1.434 -8.080 1.00 25.00 C ATOM 884 O SER A 81 18.644 -1.113 -8.686 1.00 25.00 O ATOM 885 CB SER A 81 16.727 0.899 -8.200 1.00 50.00 C ATOM 886 OG SER A 81 16.619 0.560 -9.578 1.00 50.00 O ATOM 0 H SER A 81 18.088 -0.733 -5.759 1.00 25.00 H new ATOM 0 HA SER A 81 15.765 -0.764 -7.233 1.00 25.00 H new ATOM 0 HB2 SER A 81 15.877 1.511 -7.897 1.00 50.00 H new ATOM 0 HB3 SER A 81 17.625 1.494 -8.030 1.00 50.00 H new ATOM 0 HG SER A 81 16.585 1.379 -10.115 1.00 50.00 H new ATOM 892 N LYS A 82 17.183 -2.690 -8.011 1.00 50.00 N ATOM 893 CA LYS A 82 17.904 -3.778 -8.664 1.00 50.00 C ATOM 894 C LYS A 82 17.889 -3.581 -10.178 1.00 50.00 C ATOM 895 O LYS A 82 18.892 -3.813 -10.855 1.00 50.00 O ATOM 896 CB LYS A 82 17.260 -5.124 -8.311 1.00 50.00 C ATOM 897 CG LYS A 82 18.348 -6.181 -8.085 1.00 50.00 C ATOM 898 CD LYS A 82 19.128 -6.412 -9.384 1.00 50.00 C ATOM 899 CE LYS A 82 19.910 -7.725 -9.291 1.00 50.00 C ATOM 900 NZ LYS A 82 19.006 -8.864 -9.618 1.00 50.00 N ATOM 0 H LYS A 82 16.340 -2.977 -7.514 1.00 50.00 H new ATOM 0 HA LYS A 82 18.936 -3.774 -8.313 1.00 50.00 H new ATOM 0 HB2 LYS A 82 16.650 -5.021 -7.414 1.00 50.00 H new ATOM 0 HB3 LYS A 82 16.595 -5.440 -9.114 1.00 50.00 H new ATOM 0 HG2 LYS A 82 19.026 -5.855 -7.296 1.00 50.00 H new ATOM 0 HG3 LYS A 82 17.896 -7.115 -7.751 1.00 50.00 H new ATOM 0 HD2 LYS A 82 18.442 -6.446 -10.230 1.00 50.00 H new ATOM 0 HD3 LYS A 82 19.812 -5.582 -9.561 1.00 50.00 H new ATOM 0 HE2 LYS A 82 20.755 -7.708 -9.980 1.00 50.00 H new ATOM 0 HE3 LYS A 82 20.319 -7.847 -8.288 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 19.408 -9.746 -9.240 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 18.072 -8.699 -9.192 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 18.907 -8.943 -10.650 1.00 50.00 H new ATOM 914 N SER A 83 16.744 -3.145 -10.697 1.00 50.00 N ATOM 915 CA SER A 83 16.594 -2.910 -12.131 1.00 50.00 C ATOM 916 C SER A 83 16.178 -1.464 -12.395 1.00 50.00 C ATOM 917 O SER A 83 16.699 -0.880 -13.330 1.00 0.00 O ATOM 918 CB SER A 83 15.544 -3.860 -12.708 1.00 50.00 C ATOM 919 OG SER A 83 14.285 -3.598 -12.101 1.00 50.00 O ATOM 0 H SER A 83 15.908 -2.947 -10.147 1.00 50.00 H new ATOM 0 HA SER A 83 17.553 -3.094 -12.614 1.00 50.00 H new ATOM 0 HB2 SER A 83 15.474 -3.729 -13.788 1.00 50.00 H new ATOM 0 HB3 SER A 83 15.837 -4.895 -12.531 1.00 50.00 H new ATOM 0 HG SER A 83 13.611 -4.205 -12.471 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 5.237 2.379 -2.476 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -3.740 -0.004 -7.810 1.00 12.50 ZN