USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=23 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 42 CYS SG : rot 153:sc= -68.4! USER MOD Set 1.2: A 47 CYS SG : rot -100:sc= -47! USER MOD Set 1.3: A 69 CYS SG : rot 129:sc= -62.3! USER MOD Set 1.4: A 73 CYS SG : rot -148:sc= -48.6! USER MOD Set 2.1: A 33 ASN :FLIP amide:sc= -2.91! F(o=-31,f=-23!) USER MOD Set 2.2: A 36 TYR OH : rot -155:sc= 1.09 USER MOD Set 2.3: A 39 MET CE :methyl -132:sc= -5.07! (180deg=-9.88!) USER MOD Set 2.4: A 53 HIS :FLIP no HD1:sc= -15.9! C(o=-25!,f=-23!) USER MOD Set 3.1: A 29 CYS SG : rot -108:sc= -40.3! USER MOD Set 3.2: A 31 CYS SG : rot 67:sc= -39.5! USER MOD Set 3.3: A 56 CYS SG : rot -104:sc= -41.2! USER MOD Single : A 24 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.24) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.474 USER MOD Single : A 44 ASN :FLIP amide:sc= -14.2! C(o=-16!,f=-14!) USER MOD Single : A 54 TYR OH : rot 53:sc= -0.55! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 64 LYS NZ :NH3+ -161:sc= -0.107 (180deg=-0.664) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0.00592 USER MOD Single : A 71 LYS NZ :NH3+ -159:sc= 0.587 (180deg=0.318) USER MOD Single : A 74 LYS NZ :NH3+ 163:sc=-0.00422 (180deg=-0.194) USER MOD Single : A 78 ASN : amide:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 79 GLN : amide:sc= -0.147 K(o=-0.15,f=-0.75) USER MOD Single : A 81 SER OG : rot 180:sc= -0.0416 USER MOD Single : A 82 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.097) USER MOD Single : A 83 SER OG : rot 180:sc= -0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.603 15.840 -0.765 1.00 25.00 N ATOM 2 CA GLN A 24 -8.532 14.707 -0.756 1.00 25.00 C ATOM 3 C GLN A 24 -8.755 14.177 -2.174 1.00 25.00 C ATOM 4 O GLN A 24 -9.226 14.906 -3.049 1.00 25.00 O ATOM 5 CB GLN A 24 -9.869 15.147 -0.153 1.00 50.00 C ATOM 6 CG GLN A 24 -10.770 13.927 0.061 1.00 50.00 C ATOM 7 CD GLN A 24 -10.165 13.016 1.122 1.00 50.00 C ATOM 8 OE1 GLN A 24 -10.115 13.376 2.299 1.00 50.00 O ATOM 9 NE2 GLN A 24 -9.697 11.850 0.774 1.00 50.00 N ATOM 0 HA GLN A 24 -8.101 13.908 -0.153 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -9.700 15.656 0.796 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -10.359 15.861 -0.815 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -11.765 14.248 0.369 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -10.887 13.382 -0.875 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -9.739 11.554 -0.201 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -9.289 11.234 1.477 1.00 50.00 H new ATOM 18 N GLU A 25 -8.405 12.910 -2.400 1.00 50.00 N ATOM 19 CA GLU A 25 -8.569 12.309 -3.723 1.00 50.00 C ATOM 20 C GLU A 25 -9.144 10.899 -3.634 1.00 50.00 C ATOM 21 O GLU A 25 -8.913 10.180 -2.659 1.00 50.00 O ATOM 22 CB GLU A 25 -7.220 12.235 -4.437 1.00 50.00 C ATOM 23 CG GLU A 25 -6.646 13.644 -4.612 1.00 50.00 C ATOM 24 CD GLU A 25 -5.309 13.586 -5.352 1.00 50.00 C ATOM 25 OE1 GLU A 25 -4.679 12.537 -5.330 1.00 50.00 O ATOM 26 OE2 GLU A 25 -4.931 14.592 -5.927 1.00 50.00 O ATOM 0 H GLU A 25 -8.011 12.288 -1.694 1.00 50.00 H new ATOM 0 HA GLU A 25 -9.263 12.939 -4.279 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -6.528 11.619 -3.863 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -7.339 11.758 -5.410 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.350 14.264 -5.167 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.509 14.112 -3.637 1.00 50.00 H new ATOM 33 N GLU A 26 -9.882 10.510 -4.672 1.00 12.50 N ATOM 34 CA GLU A 26 -10.479 9.182 -4.723 1.00 12.50 C ATOM 35 C GLU A 26 -9.722 8.308 -5.731 1.00 12.50 C ATOM 36 O GLU A 26 -10.325 7.589 -6.530 1.00 12.50 O ATOM 37 CB GLU A 26 -11.978 9.269 -5.079 1.00 12.50 C ATOM 38 CG GLU A 26 -12.243 10.453 -6.012 1.00 12.50 C ATOM 39 CD GLU A 26 -13.746 10.692 -6.110 1.00 50.00 C ATOM 40 OE1 GLU A 26 -14.284 11.317 -5.209 1.00 50.00 O ATOM 41 OE2 GLU A 26 -14.342 10.237 -7.073 1.00 50.00 O ATOM 0 H GLU A 26 -10.079 11.094 -5.484 1.00 12.50 H new ATOM 0 HA GLU A 26 -10.400 8.722 -3.738 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -12.298 8.343 -5.558 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -12.568 9.377 -4.169 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -11.745 11.346 -5.635 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -11.830 10.251 -7.000 1.00 12.50 H new ATOM 48 N VAL A 27 -8.388 8.366 -5.648 1.00 12.50 N ATOM 49 CA VAL A 27 -7.504 7.581 -6.509 1.00 12.50 C ATOM 50 C VAL A 27 -6.116 7.526 -5.868 1.00 12.50 C ATOM 51 O VAL A 27 -5.557 8.569 -5.519 1.00 12.50 O ATOM 52 CB VAL A 27 -7.414 8.203 -7.906 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.415 7.416 -8.754 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.781 8.147 -8.583 1.00 16.66 C ATOM 0 H VAL A 27 -7.894 8.959 -4.981 1.00 12.50 H new ATOM 0 HA VAL A 27 -7.906 6.573 -6.615 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.089 9.239 -7.813 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.352 7.860 -9.748 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.434 7.445 -8.281 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.746 6.381 -8.839 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.713 8.590 -9.576 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.102 7.109 -8.670 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.505 8.702 -7.987 1.00 16.66 H new ATOM 64 N TYR A 28 -5.575 6.317 -5.674 1.00 12.50 N ATOM 65 CA TYR A 28 -4.270 6.189 -5.025 1.00 12.50 C ATOM 66 C TYR A 28 -3.322 5.230 -5.759 1.00 12.50 C ATOM 67 O TYR A 28 -2.329 5.663 -6.343 1.00 12.50 O ATOM 68 CB TYR A 28 -4.466 5.680 -3.593 1.00 12.50 C ATOM 69 CG TYR A 28 -4.875 6.807 -2.670 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.200 8.036 -2.699 1.00 12.50 C ATOM 71 CD2 TYR A 28 -5.925 6.610 -1.768 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.588 9.063 -1.832 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.310 7.636 -0.898 1.00 12.50 C ATOM 74 CZ TYR A 28 -5.641 8.862 -0.930 1.00 12.50 C ATOM 75 OH TYR A 28 -6.013 9.875 -0.072 1.00 12.50 O ATOM 0 H TYR A 28 -6.009 5.436 -5.950 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.812 7.178 -5.040 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.228 4.900 -3.581 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.541 5.228 -3.234 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.383 8.189 -3.389 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.441 5.662 -1.743 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.075 10.013 -1.858 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.122 7.481 -0.203 1.00 12.50 H new ATOM 0 HH TYR A 28 -6.760 9.573 0.487 1.00 12.50 H new ATOM 85 N CYS A 29 -3.614 3.926 -5.670 1.00 12.50 N ATOM 86 CA CYS A 29 -2.764 2.885 -6.275 1.00 12.50 C ATOM 87 C CYS A 29 -2.692 2.964 -7.802 1.00 12.50 C ATOM 88 O CYS A 29 -2.350 1.977 -8.455 1.00 12.50 O ATOM 89 CB CYS A 29 -3.273 1.490 -5.853 1.00 12.50 C ATOM 90 SG CYS A 29 -4.184 0.683 -7.229 1.00 12.50 S ATOM 0 H CYS A 29 -4.434 3.563 -5.184 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.753 3.056 -5.906 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.431 0.866 -5.553 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.925 1.583 -4.985 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.454 0.658 -6.953 1.00 12.50 H new ATOM 95 N PHE A 30 -2.996 4.128 -8.370 1.00 12.50 N ATOM 96 CA PHE A 30 -2.948 4.297 -9.826 1.00 12.50 C ATOM 97 C PHE A 30 -3.935 3.355 -10.509 1.00 12.50 C ATOM 98 O PHE A 30 -4.132 3.428 -11.724 1.00 12.50 O ATOM 99 CB PHE A 30 -1.532 4.022 -10.352 1.00 16.66 C ATOM 100 CG PHE A 30 -1.406 4.526 -11.773 1.00 16.66 C ATOM 101 CD1 PHE A 30 -1.434 5.902 -12.033 1.00 16.66 C ATOM 102 CD2 PHE A 30 -1.246 3.618 -12.829 1.00 16.66 C ATOM 103 CE1 PHE A 30 -1.302 6.370 -13.347 1.00 50.00 C ATOM 104 CE2 PHE A 30 -1.117 4.085 -14.141 1.00 50.00 C ATOM 105 CZ PHE A 30 -1.143 5.461 -14.400 1.00 50.00 C ATOM 0 H PHE A 30 -3.276 4.962 -7.854 1.00 12.50 H new ATOM 0 HA PHE A 30 -3.222 5.327 -10.055 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.796 4.513 -9.716 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -1.322 2.953 -10.316 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -1.557 6.603 -11.220 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.222 2.557 -12.629 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -1.323 7.431 -13.547 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -0.997 3.385 -14.954 1.00 50.00 H new ATOM 0 HZ PHE A 30 -1.040 5.821 -15.413 1.00 50.00 H new ATOM 115 N CYS A 31 -4.571 2.483 -9.724 1.00 12.50 N ATOM 116 CA CYS A 31 -5.543 1.548 -10.272 1.00 12.50 C ATOM 117 C CYS A 31 -6.725 2.325 -10.848 1.00 12.50 C ATOM 118 O CYS A 31 -7.710 1.735 -11.292 1.00 12.50 O ATOM 119 CB CYS A 31 -6.035 0.578 -9.183 1.00 12.50 C ATOM 120 SG CYS A 31 -4.794 0.438 -7.841 1.00 12.50 S ATOM 0 H CYS A 31 -4.429 2.408 -8.717 1.00 12.50 H new ATOM 0 HA CYS A 31 -5.067 0.966 -11.062 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.983 0.930 -8.775 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -6.221 -0.404 -9.619 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.702 1.573 -7.215 1.00 12.50 H new ATOM 125 N ARG A 32 -6.605 3.655 -10.820 1.00 12.50 N ATOM 126 CA ARG A 32 -7.645 4.552 -11.323 1.00 12.50 C ATOM 127 C ARG A 32 -8.826 4.586 -10.343 1.00 12.50 C ATOM 128 O ARG A 32 -9.813 5.293 -10.559 1.00 12.50 O ATOM 129 CB ARG A 32 -8.100 4.128 -12.731 1.00 12.50 C ATOM 130 CG ARG A 32 -6.996 4.465 -13.743 1.00 12.50 C ATOM 131 CD ARG A 32 -7.487 4.192 -15.168 1.00 50.00 C ATOM 132 NE ARG A 32 -7.943 2.815 -15.293 1.00 50.00 N ATOM 133 CZ ARG A 32 -8.931 2.488 -16.124 1.00 50.00 C ATOM 134 NH1 ARG A 32 -9.504 3.409 -16.855 1.00 50.00 N ATOM 135 NH2 ARG A 32 -9.316 1.244 -16.218 1.00 50.00 N ATOM 0 H ARG A 32 -5.787 4.138 -10.449 1.00 12.50 H new ATOM 0 HA ARG A 32 -7.234 5.558 -11.402 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -8.313 3.059 -12.750 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -9.023 4.642 -12.998 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -6.708 5.512 -13.644 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -6.107 3.869 -13.536 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -8.300 4.875 -15.416 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -6.683 4.381 -15.879 1.00 50.00 H new ATOM 0 HE ARG A 32 -7.498 2.087 -14.734 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -9.194 4.379 -16.789 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -10.261 3.158 -17.491 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -8.860 0.525 -15.656 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -10.072 0.991 -16.854 1.00 50.00 H new ATOM 149 N ASN A 33 -8.692 3.839 -9.243 1.00 12.50 N ATOM 150 CA ASN A 33 -9.726 3.803 -8.203 1.00 12.50 C ATOM 151 C ASN A 33 -9.089 4.131 -6.855 1.00 12.50 C ATOM 152 O ASN A 33 -7.925 4.524 -6.807 1.00 12.50 O ATOM 153 CB ASN A 33 -10.431 2.435 -8.166 1.00 12.50 C ATOM 154 CG ASN A 33 -9.427 1.289 -8.274 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.865 0.817 -7.197 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -9.171 0.790 -9.367 1.00 50.00 N flip ATOM 0 H ASN A 33 -7.880 3.252 -9.049 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.488 4.548 -8.430 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.996 2.340 -7.239 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -11.148 2.371 -8.984 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -9.610 1.158 -10.211 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.520 0.008 -9.430 1.00 50.00 H new ATOM 163 N VAL A 34 -9.837 4.003 -5.757 1.00 12.50 N ATOM 164 CA VAL A 34 -9.271 4.345 -4.452 1.00 12.50 C ATOM 165 C VAL A 34 -9.560 3.300 -3.371 1.00 12.50 C ATOM 166 O VAL A 34 -10.018 2.186 -3.651 1.00 12.50 O ATOM 167 CB VAL A 34 -9.815 5.713 -4.026 1.00 12.50 C ATOM 168 CG1 VAL A 34 -10.981 5.565 -3.042 1.00 12.50 C ATOM 169 CG2 VAL A 34 -8.697 6.535 -3.375 1.00 12.50 C ATOM 0 H VAL A 34 -10.803 3.677 -5.742 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.187 4.373 -4.559 1.00 12.50 H new ATOM 0 HB VAL A 34 -10.180 6.224 -4.917 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.345 6.552 -2.758 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.787 5.003 -3.514 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.641 5.034 -2.153 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -9.088 7.507 -3.074 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.321 6.008 -2.498 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -7.886 6.676 -4.089 1.00 12.50 H new ATOM 179 N SER A 35 -9.271 3.699 -2.132 1.00 12.50 N ATOM 180 CA SER A 35 -9.467 2.861 -0.952 1.00 12.50 C ATOM 181 C SER A 35 -10.936 2.509 -0.752 1.00 12.50 C ATOM 182 O SER A 35 -11.649 3.221 -0.040 1.00 12.50 O ATOM 183 CB SER A 35 -8.985 3.625 0.290 1.00 12.50 C ATOM 184 OG SER A 35 -9.272 2.872 1.466 1.00 12.50 O ATOM 0 H SER A 35 -8.891 4.621 -1.919 1.00 12.50 H new ATOM 0 HA SER A 35 -8.902 1.940 -1.097 1.00 12.50 H new ATOM 0 HB2 SER A 35 -7.913 3.811 0.220 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.475 4.597 0.342 1.00 12.50 H new ATOM 0 HG SER A 35 -8.961 3.365 2.254 1.00 12.50 H new ATOM 190 N TYR A 36 -11.392 1.407 -1.352 1.00 12.50 N ATOM 191 CA TYR A 36 -12.787 0.999 -1.172 1.00 12.50 C ATOM 192 C TYR A 36 -13.058 0.823 0.320 1.00 12.50 C ATOM 193 O TYR A 36 -14.130 1.171 0.817 1.00 12.50 O ATOM 194 CB TYR A 36 -13.095 -0.313 -1.912 1.00 12.50 C ATOM 195 CG TYR A 36 -12.053 -0.579 -2.974 1.00 12.50 C ATOM 196 CD1 TYR A 36 -10.903 -1.304 -2.647 1.00 12.50 C ATOM 197 CD2 TYR A 36 -12.240 -0.107 -4.278 1.00 12.50 C ATOM 198 CE1 TYR A 36 -9.936 -1.560 -3.625 1.00 12.50 C ATOM 199 CE2 TYR A 36 -11.272 -0.364 -5.257 1.00 12.50 C ATOM 200 CZ TYR A 36 -10.120 -1.091 -4.929 1.00 12.50 C ATOM 201 OH TYR A 36 -9.166 -1.351 -5.892 1.00 12.50 O ATOM 0 H TYR A 36 -10.835 0.797 -1.950 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.431 1.772 -1.590 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -13.119 -1.140 -1.203 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -14.083 -0.256 -2.369 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -10.761 -1.666 -1.640 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -13.128 0.454 -4.529 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -9.048 -2.120 -3.373 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -11.413 -0.002 -6.265 1.00 12.50 H new ATOM 0 HH TYR A 36 -9.214 -0.668 -6.593 1.00 12.50 H new ATOM 211 N GLY A 37 -12.056 0.305 1.025 1.00 16.66 N ATOM 212 CA GLY A 37 -12.154 0.102 2.467 1.00 16.66 C ATOM 213 C GLY A 37 -10.780 -0.224 3.045 1.00 16.66 C ATOM 214 O GLY A 37 -10.081 0.657 3.546 1.00 16.66 O ATOM 0 H GLY A 37 -11.165 0.018 0.620 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.554 0.998 2.942 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.849 -0.710 2.681 1.00 16.66 H new ATOM 218 N PRO A 38 -10.383 -1.469 2.965 1.00 12.50 N ATOM 219 CA PRO A 38 -9.057 -1.934 3.470 1.00 12.50 C ATOM 220 C PRO A 38 -7.914 -1.242 2.730 1.00 12.50 C ATOM 221 O PRO A 38 -7.856 -1.277 1.499 1.00 12.50 O ATOM 222 CB PRO A 38 -9.065 -3.440 3.192 1.00 50.00 C ATOM 223 CG PRO A 38 -10.132 -3.667 2.174 1.00 50.00 C ATOM 224 CD PRO A 38 -11.162 -2.567 2.380 1.00 50.00 C ATOM 0 HA PRO A 38 -8.905 -1.704 4.525 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.096 -3.773 2.821 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.269 -4.003 4.103 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.721 -3.630 1.165 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.584 -4.651 2.298 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.627 -2.272 1.439 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.964 -2.888 3.045 1.00 50.00 H new ATOM 232 N MET A 39 -7.024 -0.585 3.476 1.00 12.50 N ATOM 233 CA MET A 39 -5.924 0.137 2.844 1.00 12.50 C ATOM 234 C MET A 39 -4.631 0.093 3.662 1.00 12.50 C ATOM 235 O MET A 39 -4.577 -0.478 4.751 1.00 12.50 O ATOM 236 CB MET A 39 -6.347 1.594 2.637 1.00 12.50 C ATOM 237 CG MET A 39 -6.358 1.908 1.146 1.00 12.50 C ATOM 238 SD MET A 39 -5.782 3.596 0.866 1.00 12.50 S ATOM 239 CE MET A 39 -5.678 3.450 -0.929 1.00 12.50 C ATOM 0 H MET A 39 -7.042 -0.539 4.495 1.00 12.50 H new ATOM 0 HA MET A 39 -5.713 -0.352 1.893 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.336 1.762 3.063 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.659 2.262 3.156 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.719 1.204 0.613 1.00 12.50 H new ATOM 0 HG3 MET A 39 -7.366 1.788 0.748 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.717 3.835 -1.270 1.00 12.50 H new ATOM 0 HE2 MET A 39 -5.771 2.402 -1.215 1.00 12.50 H new ATOM 0 HE3 MET A 39 -6.483 4.024 -1.388 1.00 12.50 H new ATOM 249 N VAL A 40 -3.587 0.711 3.097 1.00 12.50 N ATOM 250 CA VAL A 40 -2.268 0.766 3.730 1.00 12.50 C ATOM 251 C VAL A 40 -1.393 1.799 3.014 1.00 12.50 C ATOM 252 O VAL A 40 -1.582 2.059 1.826 1.00 12.50 O ATOM 253 CB VAL A 40 -1.597 -0.612 3.644 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.420 -0.995 2.170 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.223 -0.571 4.333 1.00 12.50 C ATOM 0 H VAL A 40 -3.634 1.183 2.194 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.386 1.051 4.775 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.223 -1.350 4.145 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -0.944 -1.973 2.103 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.395 -1.032 1.684 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.795 -0.252 1.674 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.246 -1.553 4.267 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.409 0.167 3.840 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.349 -0.298 5.381 1.00 12.50 H new ATOM 265 N ALA A 41 -0.431 2.377 3.735 1.00 12.50 N ATOM 266 CA ALA A 41 0.467 3.371 3.143 1.00 12.50 C ATOM 267 C ALA A 41 1.843 2.760 2.866 1.00 12.50 C ATOM 268 O ALA A 41 2.303 1.889 3.607 1.00 12.50 O ATOM 269 CB ALA A 41 0.613 4.571 4.082 1.00 50.00 C ATOM 0 H ALA A 41 -0.254 2.177 4.719 1.00 12.50 H new ATOM 0 HA ALA A 41 0.037 3.703 2.198 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.283 5.305 3.633 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.364 5.025 4.247 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.025 4.239 5.035 1.00 50.00 H new ATOM 275 N CYS A 42 2.492 3.219 1.790 1.00 12.50 N ATOM 276 CA CYS A 42 3.815 2.710 1.415 1.00 12.50 C ATOM 277 C CYS A 42 4.796 2.841 2.579 1.00 12.50 C ATOM 278 O CYS A 42 5.296 3.931 2.869 1.00 12.50 O ATOM 279 CB CYS A 42 4.358 3.465 0.189 1.00 12.50 C ATOM 280 SG CYS A 42 5.343 2.287 -0.884 1.00 12.50 S ATOM 0 H CYS A 42 2.125 3.938 1.167 1.00 12.50 H new ATOM 0 HA CYS A 42 3.709 1.655 1.163 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.534 3.892 -0.383 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.988 4.295 0.509 1.00 12.50 H new ATOM 0 HG CYS A 42 5.317 2.698 -2.117 1.00 12.50 H new ATOM 285 N ASP A 43 5.067 1.717 3.238 1.00 12.50 N ATOM 286 CA ASP A 43 5.988 1.699 4.370 1.00 12.50 C ATOM 287 C ASP A 43 7.425 1.549 3.875 1.00 12.50 C ATOM 288 O ASP A 43 8.201 0.763 4.419 1.00 12.50 O ATOM 289 CB ASP A 43 5.633 0.540 5.307 1.00 12.50 C ATOM 290 CG ASP A 43 4.220 0.719 5.855 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.962 1.751 6.455 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.415 -0.181 5.673 1.00 12.50 O ATOM 0 H ASP A 43 4.663 0.809 3.008 1.00 12.50 H new ATOM 0 HA ASP A 43 5.901 2.639 4.915 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.706 -0.406 4.771 1.00 12.50 H new ATOM 0 HB3 ASP A 43 6.347 0.496 6.129 1.00 12.50 H new ATOM 297 N ASN A 44 7.764 2.308 2.835 1.00 12.50 N ATOM 298 CA ASN A 44 9.106 2.253 2.257 1.00 12.50 C ATOM 299 C ASN A 44 9.735 3.649 2.219 1.00 12.50 C ATOM 300 O ASN A 44 9.081 4.620 1.832 1.00 12.50 O ATOM 301 CB ASN A 44 9.022 1.666 0.845 1.00 12.50 C ATOM 302 CG ASN A 44 10.270 2.003 0.035 1.00 12.50 C ATOM 303 OD1 ASN A 44 10.182 2.863 -0.936 1.00 12.50 O flip ATOM 304 ND2 ASN A 44 11.344 1.466 0.288 1.00 12.50 N flip ATOM 0 H ASN A 44 7.132 2.965 2.377 1.00 12.50 H new ATOM 0 HA ASN A 44 9.738 1.617 2.877 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.904 0.584 0.904 1.00 12.50 H new ATOM 0 HB3 ASN A 44 8.139 2.056 0.338 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.410 0.792 1.050 1.00 12.50 H new ATOM 0 HD22 ASN A 44 12.171 1.694 -0.264 1.00 12.50 H new ATOM 311 N PRO A 45 10.986 3.760 2.611 1.00 12.50 N ATOM 312 CA PRO A 45 11.735 5.056 2.633 1.00 12.50 C ATOM 313 C PRO A 45 11.442 5.941 1.414 1.00 12.50 C ATOM 314 O PRO A 45 11.504 7.168 1.506 1.00 12.50 O ATOM 315 CB PRO A 45 13.196 4.607 2.662 1.00 25.00 C ATOM 316 CG PRO A 45 13.182 3.297 3.378 1.00 25.00 C ATOM 317 CD PRO A 45 11.828 2.647 3.085 1.00 25.00 C ATOM 0 HA PRO A 45 11.451 5.681 3.480 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.597 4.502 1.654 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.822 5.333 3.180 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.998 2.661 3.036 1.00 25.00 H new ATOM 0 HG3 PRO A 45 13.318 3.441 4.450 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.917 1.866 2.330 1.00 25.00 H new ATOM 0 HD3 PRO A 45 11.408 2.182 3.977 1.00 25.00 H new ATOM 325 N ALA A 46 11.107 5.313 0.284 1.00 12.50 N ATOM 326 CA ALA A 46 10.783 6.055 -0.936 1.00 12.50 C ATOM 327 C ALA A 46 9.289 5.907 -1.243 1.00 12.50 C ATOM 328 O ALA A 46 8.478 6.701 -0.762 1.00 12.50 O ATOM 329 CB ALA A 46 11.634 5.556 -2.113 1.00 50.00 C ATOM 0 H ALA A 46 11.053 4.299 0.189 1.00 12.50 H new ATOM 0 HA ALA A 46 11.010 7.110 -0.784 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.379 6.119 -3.011 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.690 5.697 -1.884 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.437 4.497 -2.281 1.00 50.00 H new ATOM 335 N CYS A 47 8.926 4.877 -2.018 1.00 12.50 N ATOM 336 CA CYS A 47 7.520 4.625 -2.352 1.00 12.50 C ATOM 337 C CYS A 47 6.886 5.872 -2.996 1.00 12.50 C ATOM 338 O CYS A 47 6.435 6.778 -2.295 1.00 12.50 O ATOM 339 CB CYS A 47 6.747 4.254 -1.073 1.00 12.50 C ATOM 340 SG CYS A 47 6.221 2.482 -1.073 1.00 12.50 S ATOM 0 H CYS A 47 9.582 4.209 -2.423 1.00 12.50 H new ATOM 0 HA CYS A 47 7.470 3.801 -3.064 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.373 4.446 -0.202 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.869 4.893 -0.982 1.00 12.50 H new ATOM 0 HG CYS A 47 4.971 2.400 -1.420 1.00 12.50 H new ATOM 345 N PRO A 48 6.853 5.931 -4.307 1.00 12.50 N ATOM 346 CA PRO A 48 6.273 7.085 -5.069 1.00 12.50 C ATOM 347 C PRO A 48 5.021 7.692 -4.416 1.00 12.50 C ATOM 348 O PRO A 48 4.808 8.903 -4.485 1.00 12.50 O ATOM 349 CB PRO A 48 5.944 6.457 -6.423 1.00 25.00 C ATOM 350 CG PRO A 48 6.983 5.399 -6.618 1.00 25.00 C ATOM 351 CD PRO A 48 7.373 4.899 -5.221 1.00 25.00 C ATOM 0 HA PRO A 48 6.963 7.928 -5.120 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.941 6.031 -6.428 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.980 7.198 -7.222 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.594 4.582 -7.226 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.851 5.801 -7.141 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.934 3.924 -5.011 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.453 4.790 -5.125 1.00 25.00 H new ATOM 359 N PHE A 49 4.201 6.851 -3.786 1.00 12.50 N ATOM 360 CA PHE A 49 2.978 7.323 -3.125 1.00 12.50 C ATOM 361 C PHE A 49 2.910 6.785 -1.693 1.00 12.50 C ATOM 362 O PHE A 49 3.740 5.969 -1.300 1.00 12.50 O ATOM 363 CB PHE A 49 1.748 6.875 -3.925 1.00 50.00 C ATOM 364 CG PHE A 49 1.402 7.929 -4.950 1.00 50.00 C ATOM 365 CD1 PHE A 49 2.021 7.915 -6.208 1.00 50.00 C ATOM 366 CD2 PHE A 49 0.458 8.917 -4.646 1.00 50.00 C ATOM 367 CE1 PHE A 49 1.693 8.889 -7.160 1.00 50.00 C ATOM 368 CE2 PHE A 49 0.133 9.891 -5.598 1.00 50.00 C ATOM 369 CZ PHE A 49 0.749 9.877 -6.854 1.00 50.00 C ATOM 0 H PHE A 49 4.357 5.845 -3.718 1.00 12.50 H new ATOM 0 HA PHE A 49 2.993 8.412 -3.084 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.949 5.924 -4.419 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.904 6.714 -3.254 1.00 50.00 H new ATOM 0 HD1 PHE A 49 2.750 7.154 -6.443 1.00 50.00 H new ATOM 0 HD2 PHE A 49 -0.020 8.928 -3.677 1.00 50.00 H new ATOM 0 HE1 PHE A 49 2.168 8.878 -8.130 1.00 50.00 H new ATOM 0 HE2 PHE A 49 -0.594 10.654 -5.362 1.00 50.00 H new ATOM 0 HZ PHE A 49 0.496 10.628 -7.588 1.00 50.00 H new ATOM 379 N GLU A 50 1.928 7.254 -0.916 1.00 12.50 N ATOM 380 CA GLU A 50 1.785 6.808 0.473 1.00 12.50 C ATOM 381 C GLU A 50 0.358 6.336 0.753 1.00 12.50 C ATOM 382 O GLU A 50 -0.143 6.464 1.872 1.00 12.50 O ATOM 383 CB GLU A 50 2.161 7.946 1.434 1.00 12.50 C ATOM 384 CG GLU A 50 3.688 8.090 1.481 1.00 12.50 C ATOM 385 CD GLU A 50 4.125 8.826 2.751 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.328 9.582 3.288 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.253 8.622 3.169 1.00 12.50 O ATOM 0 H GLU A 50 1.230 7.933 -1.220 1.00 12.50 H new ATOM 0 HA GLU A 50 2.460 5.967 0.632 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.707 8.880 1.104 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.773 7.738 2.431 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.152 7.104 1.448 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.034 8.634 0.602 1.00 12.50 H new ATOM 394 N TRP A 51 -0.283 5.775 -0.272 1.00 12.50 N ATOM 395 CA TRP A 51 -1.653 5.268 -0.144 1.00 12.50 C ATOM 396 C TRP A 51 -1.922 4.209 -1.225 1.00 12.50 C ATOM 397 O TRP A 51 -1.808 4.493 -2.416 1.00 12.50 O ATOM 398 CB TRP A 51 -2.659 6.417 -0.293 1.00 12.50 C ATOM 399 CG TRP A 51 -2.737 7.223 0.973 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.339 8.512 1.100 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.249 6.825 2.280 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.575 8.928 2.398 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.135 7.926 3.163 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.799 5.631 2.779 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.547 7.843 4.494 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.214 5.544 4.118 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.092 6.648 4.972 1.00 12.50 C ATOM 0 H TRP A 51 0.123 5.659 -1.201 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.768 4.818 0.842 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.364 7.060 -1.122 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.643 6.016 -0.536 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.908 9.116 0.316 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.361 9.862 2.747 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -3.903 4.775 2.128 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.445 8.695 5.149 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.630 4.620 4.492 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.419 6.576 5.999 1.00 12.50 H new ATOM 418 N PHE A 52 -2.261 2.987 -0.803 1.00 12.50 N ATOM 419 CA PHE A 52 -2.530 1.894 -1.751 1.00 12.50 C ATOM 420 C PHE A 52 -3.619 0.974 -1.196 1.00 12.50 C ATOM 421 O PHE A 52 -3.733 0.812 0.016 1.00 12.50 O ATOM 422 CB PHE A 52 -1.248 1.088 -2.011 1.00 12.50 C ATOM 423 CG PHE A 52 -0.145 2.021 -2.461 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.415 2.926 -1.552 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.309 1.997 -3.789 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.421 3.804 -1.962 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.322 2.876 -4.197 1.00 12.50 C ATOM 428 CZ PHE A 52 1.876 3.779 -3.282 1.00 12.50 C ATOM 0 H PHE A 52 -2.356 2.728 0.179 1.00 12.50 H new ATOM 0 HA PHE A 52 -2.873 2.324 -2.692 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.947 0.563 -1.105 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.431 0.330 -2.773 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.068 2.946 -0.529 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.121 1.303 -4.495 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.847 4.503 -1.258 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.675 2.856 -5.217 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.656 4.457 -3.597 1.00 12.50 H new ATOM 438 N HIS A 53 -4.427 0.381 -2.089 1.00 12.50 N ATOM 439 CA HIS A 53 -5.515 -0.501 -1.657 1.00 12.50 C ATOM 440 C HIS A 53 -5.159 -1.971 -1.827 1.00 12.50 C ATOM 441 O HIS A 53 -4.219 -2.315 -2.537 1.00 12.50 O ATOM 442 CB HIS A 53 -6.820 -0.246 -2.434 1.00 12.50 C ATOM 443 CG HIS A 53 -6.712 0.886 -3.432 1.00 12.50 C ATOM 444 ND1 HIS A 53 -5.878 1.979 -3.546 1.00 12.50 N flip ATOM 445 CD2 HIS A 53 -7.596 0.980 -4.496 1.00 12.50 C flip ATOM 446 CE1 HIS A 53 -6.250 2.737 -4.653 1.00 12.50 C flip ATOM 447 NE2 HIS A 53 -7.283 2.090 -5.189 1.00 12.50 N flip ATOM 0 H HIS A 53 -4.347 0.495 -3.099 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.664 -0.271 -0.602 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.106 -1.158 -2.959 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.618 -0.022 -1.726 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -8.392 0.287 -4.727 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -5.798 3.653 -5.002 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -7.778 2.399 -6.025 1.00 12.50 H new ATOM 456 N TYR A 54 -5.947 -2.835 -1.178 1.00 12.50 N ATOM 457 CA TYR A 54 -5.730 -4.275 -1.269 1.00 12.50 C ATOM 458 C TYR A 54 -6.301 -4.802 -2.584 1.00 12.50 C ATOM 459 O TYR A 54 -5.766 -5.745 -3.167 1.00 12.50 O ATOM 460 CB TYR A 54 -6.378 -5.005 -0.080 1.00 12.50 C ATOM 461 CG TYR A 54 -5.821 -4.491 1.239 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.756 -3.577 1.270 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.390 -4.926 2.440 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.271 -3.102 2.497 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.905 -4.455 3.668 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.847 -3.540 3.698 1.00 50.00 C ATOM 467 OH TYR A 54 -4.377 -3.065 4.908 1.00 50.00 O ATOM 0 H TYR A 54 -6.734 -2.561 -0.589 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.657 -4.465 -1.240 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.458 -4.861 -0.104 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.197 -6.077 -0.163 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.309 -3.239 0.347 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.209 -5.630 2.421 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.453 -2.398 2.517 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.348 -4.798 4.591 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.379 -2.085 4.898 1.00 50.00 H new ATOM 477 N GLY A 55 -7.369 -4.163 -3.061 1.00 12.50 N ATOM 478 CA GLY A 55 -7.972 -4.557 -4.329 1.00 12.50 C ATOM 479 C GLY A 55 -7.057 -4.122 -5.467 1.00 12.50 C ATOM 480 O GLY A 55 -7.065 -4.699 -6.552 1.00 12.50 O ATOM 0 H GLY A 55 -7.828 -3.381 -2.594 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.121 -5.636 -4.356 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.954 -4.097 -4.438 1.00 12.50 H new ATOM 484 N CYS A 56 -6.251 -3.098 -5.181 1.00 12.50 N ATOM 485 CA CYS A 56 -5.294 -2.565 -6.141 1.00 12.50 C ATOM 486 C CYS A 56 -4.056 -3.464 -6.191 1.00 12.50 C ATOM 487 O CYS A 56 -3.626 -3.888 -7.268 1.00 12.50 O ATOM 488 CB CYS A 56 -4.897 -1.145 -5.704 1.00 12.50 C ATOM 489 SG CYS A 56 -4.745 -0.029 -7.151 1.00 12.50 S ATOM 0 H CYS A 56 -6.246 -2.619 -4.280 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.741 -2.532 -7.135 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.643 -0.751 -5.014 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.950 -1.178 -5.165 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.488 0.171 -7.415 1.00 12.50 H new ATOM 494 N VAL A 57 -3.489 -3.737 -5.015 1.00 12.50 N ATOM 495 CA VAL A 57 -2.291 -4.571 -4.914 1.00 12.50 C ATOM 496 C VAL A 57 -2.650 -6.031 -4.599 1.00 12.50 C ATOM 497 O VAL A 57 -3.585 -6.582 -5.185 1.00 12.50 O ATOM 498 CB VAL A 57 -1.360 -3.997 -3.840 1.00 12.50 C ATOM 499 CG1 VAL A 57 -0.964 -2.568 -4.219 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.074 -3.977 -2.486 1.00 12.50 C ATOM 0 H VAL A 57 -3.839 -3.393 -4.121 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.779 -4.564 -5.876 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.470 -4.622 -3.770 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.302 -2.159 -3.456 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.449 -2.576 -5.180 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.859 -1.950 -4.292 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.406 -3.568 -1.728 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -2.968 -3.357 -2.555 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.358 -4.992 -2.209 1.00 12.50 H new ATOM 510 N GLY A 58 -1.887 -6.664 -3.698 1.00 12.50 N ATOM 511 CA GLY A 58 -2.136 -8.067 -3.355 1.00 12.50 C ATOM 512 C GLY A 58 -1.786 -8.382 -1.892 1.00 12.50 C ATOM 513 O GLY A 58 -0.612 -8.504 -1.544 1.00 12.50 O ATOM 0 H GLY A 58 -1.106 -6.235 -3.202 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.185 -8.301 -3.534 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.550 -8.709 -4.013 1.00 12.50 H new ATOM 517 N LEU A 59 -2.824 -8.552 -1.062 1.00 12.50 N ATOM 518 CA LEU A 59 -2.654 -8.900 0.353 1.00 12.50 C ATOM 519 C LEU A 59 -4.003 -8.933 1.073 1.00 12.50 C ATOM 520 O LEU A 59 -4.931 -8.195 0.734 1.00 12.50 O ATOM 521 CB LEU A 59 -1.689 -7.961 1.123 1.00 12.50 C ATOM 522 CG LEU A 59 -1.713 -6.487 0.645 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.027 -6.103 -0.030 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.533 -5.573 1.856 1.00 12.50 C ATOM 0 H LEU A 59 -3.797 -8.453 -1.351 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.200 -9.891 0.350 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -1.941 -7.991 2.183 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.674 -8.345 1.026 1.00 12.50 H new ATOM 0 HG LEU A 59 -0.909 -6.375 -0.083 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -2.984 -5.060 -0.343 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.187 -6.737 -0.902 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -3.850 -6.237 0.672 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.548 -4.532 1.532 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.343 -5.744 2.565 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.579 -5.789 2.337 1.00 12.50 H new ATOM 536 N LYS A 60 -4.093 -9.801 2.073 1.00 12.50 N ATOM 537 CA LYS A 60 -5.313 -9.939 2.859 1.00 12.50 C ATOM 538 C LYS A 60 -5.091 -9.329 4.236 1.00 12.50 C ATOM 539 O LYS A 60 -4.632 -10.006 5.155 1.00 12.50 O ATOM 540 CB LYS A 60 -5.691 -11.420 2.998 1.00 50.00 C ATOM 541 CG LYS A 60 -5.580 -12.118 1.635 1.00 50.00 C ATOM 542 CD LYS A 60 -6.637 -11.559 0.674 1.00 50.00 C ATOM 543 CE LYS A 60 -6.677 -12.407 -0.601 1.00 50.00 C ATOM 544 NZ LYS A 60 -7.946 -13.186 -0.634 1.00 50.00 N ATOM 0 H LYS A 60 -3.335 -10.421 2.359 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.128 -9.419 2.355 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.034 -11.906 3.720 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.708 -11.510 3.381 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -4.583 -11.968 1.220 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.717 -13.193 1.755 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -7.616 -11.561 1.154 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -6.405 -10.523 0.426 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -6.607 -11.766 -1.480 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -5.822 -13.082 -0.630 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -7.977 -13.763 -1.499 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -7.994 -13.807 0.199 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -8.755 -12.532 -0.625 1.00 50.00 H new ATOM 558 N GLN A 61 -5.399 -8.035 4.353 1.00 12.50 N ATOM 559 CA GLN A 61 -5.217 -7.303 5.609 1.00 12.50 C ATOM 560 C GLN A 61 -3.743 -6.967 5.826 1.00 12.50 C ATOM 561 O GLN A 61 -2.906 -7.864 5.944 1.00 12.50 O ATOM 562 CB GLN A 61 -5.737 -8.121 6.799 1.00 25.00 C ATOM 563 CG GLN A 61 -7.184 -8.544 6.543 1.00 25.00 C ATOM 564 CD GLN A 61 -7.713 -9.334 7.735 1.00 50.00 C ATOM 565 OE1 GLN A 61 -6.977 -10.119 8.337 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.950 -9.174 8.114 1.00 50.00 N ATOM 0 H GLN A 61 -5.776 -7.471 3.591 1.00 12.50 H new ATOM 0 HA GLN A 61 -5.789 -6.378 5.541 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.112 -9.001 6.948 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.677 -7.530 7.713 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -7.805 -7.664 6.375 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.240 -9.151 5.640 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -9.557 -8.524 7.614 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.311 -9.699 8.910 1.00 50.00 H new ATOM 575 N ALA A 62 -3.438 -5.663 5.881 1.00 12.50 N ATOM 576 CA ALA A 62 -2.063 -5.198 6.086 1.00 12.50 C ATOM 577 C ALA A 62 -1.335 -6.080 7.106 1.00 12.50 C ATOM 578 O ALA A 62 -1.614 -6.009 8.303 1.00 12.50 O ATOM 579 CB ALA A 62 -2.066 -3.746 6.590 1.00 50.00 C ATOM 0 H ALA A 62 -4.125 -4.915 5.786 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.542 -5.256 5.130 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -1.040 -3.410 6.739 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.554 -3.106 5.854 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.607 -3.690 7.535 1.00 50.00 H new ATOM 585 N PRO A 63 -0.414 -6.903 6.658 1.00 16.66 N ATOM 586 CA PRO A 63 0.363 -7.805 7.560 1.00 16.66 C ATOM 587 C PRO A 63 1.196 -7.005 8.557 1.00 16.66 C ATOM 588 O PRO A 63 1.955 -6.118 8.168 1.00 16.66 O ATOM 589 CB PRO A 63 1.264 -8.612 6.612 1.00 16.66 C ATOM 590 CG PRO A 63 0.707 -8.409 5.241 1.00 16.66 C ATOM 591 CD PRO A 63 -0.011 -7.063 5.256 1.00 16.66 C ATOM 0 HA PRO A 63 -0.285 -8.443 8.161 1.00 16.66 H new ATOM 0 HB2 PRO A 63 2.297 -8.268 6.668 1.00 16.66 H new ATOM 0 HB3 PRO A 63 1.265 -9.669 6.880 1.00 16.66 H new ATOM 0 HG2 PRO A 63 1.502 -8.416 4.495 1.00 16.66 H new ATOM 0 HG3 PRO A 63 0.018 -9.212 4.980 1.00 16.66 H new ATOM 0 HD2 PRO A 63 0.645 -6.255 4.933 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -0.873 -7.061 4.588 1.00 16.66 H new ATOM 599 N LYS A 64 1.036 -7.314 9.843 1.00 25.00 N ATOM 600 CA LYS A 64 1.768 -6.607 10.895 1.00 25.00 C ATOM 601 C LYS A 64 1.387 -5.129 10.900 1.00 25.00 C ATOM 602 O LYS A 64 2.109 -4.290 11.441 1.00 25.00 O ATOM 603 CB LYS A 64 3.283 -6.749 10.689 1.00 25.00 C ATOM 604 CG LYS A 64 3.669 -8.229 10.694 1.00 25.00 C ATOM 605 CD LYS A 64 5.194 -8.356 10.643 1.00 25.00 C ATOM 606 CE LYS A 64 5.583 -9.827 10.493 1.00 25.00 C ATOM 607 NZ LYS A 64 4.858 -10.639 11.511 1.00 25.00 N ATOM 0 H LYS A 64 0.410 -8.045 10.181 1.00 25.00 H new ATOM 0 HA LYS A 64 1.501 -7.050 11.854 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.576 -6.290 9.744 1.00 25.00 H new ATOM 0 HB3 LYS A 64 3.818 -6.221 11.479 1.00 25.00 H new ATOM 0 HG2 LYS A 64 3.282 -8.714 11.590 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.222 -8.736 9.839 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.589 -7.778 9.807 1.00 25.00 H new ATOM 0 HD3 LYS A 64 5.634 -7.944 11.551 1.00 25.00 H new ATOM 0 HE2 LYS A 64 5.339 -10.178 9.491 1.00 25.00 H new ATOM 0 HE3 LYS A 64 6.659 -9.944 10.618 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 5.339 -11.553 11.633 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 4.847 -10.130 12.418 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 3.881 -10.802 11.193 1.00 25.00 H new ATOM 621 N GLY A 65 0.247 -4.822 10.284 1.00 25.00 N ATOM 622 CA GLY A 65 -0.229 -3.446 10.206 1.00 25.00 C ATOM 623 C GLY A 65 0.656 -2.621 9.281 1.00 25.00 C ATOM 624 O GLY A 65 0.504 -1.403 9.186 1.00 25.00 O ATOM 0 H GLY A 65 -0.361 -5.506 9.834 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -1.256 -3.432 9.842 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -0.237 -3.002 11.201 1.00 25.00 H new ATOM 628 N LYS A 66 1.585 -3.297 8.602 1.00 12.50 N ATOM 629 CA LYS A 66 2.497 -2.621 7.685 1.00 12.50 C ATOM 630 C LYS A 66 2.691 -3.431 6.403 1.00 12.50 C ATOM 631 O LYS A 66 3.181 -4.560 6.439 1.00 12.50 O ATOM 632 CB LYS A 66 3.860 -2.414 8.353 1.00 12.50 C ATOM 633 CG LYS A 66 3.732 -1.429 9.518 1.00 12.50 C ATOM 634 CD LYS A 66 5.129 -1.080 10.038 1.00 12.50 C ATOM 635 CE LYS A 66 5.021 -0.271 11.332 1.00 12.50 C ATOM 636 NZ LYS A 66 6.255 0.546 11.506 1.00 12.50 N ATOM 0 H LYS A 66 1.723 -4.305 8.671 1.00 12.50 H new ATOM 0 HA LYS A 66 2.057 -1.657 7.431 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.245 -3.368 8.714 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.577 -2.036 7.624 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.216 -0.526 9.191 1.00 12.50 H new ATOM 0 HG3 LYS A 66 3.133 -1.867 10.316 1.00 12.50 H new ATOM 0 HD2 LYS A 66 5.697 -1.993 10.217 1.00 12.50 H new ATOM 0 HD3 LYS A 66 5.673 -0.508 9.286 1.00 12.50 H new ATOM 0 HE2 LYS A 66 4.144 0.376 11.298 1.00 12.50 H new ATOM 0 HE3 LYS A 66 4.891 -0.940 12.183 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 6.185 1.098 12.385 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 7.083 -0.082 11.556 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 6.360 1.193 10.699 1.00 12.50 H new ATOM 650 N TRP A 67 2.322 -2.829 5.272 1.00 99.99 N ATOM 651 CA TRP A 67 2.472 -3.475 3.968 1.00 99.99 C ATOM 652 C TRP A 67 3.246 -2.546 3.035 1.00 99.99 C ATOM 653 O TRP A 67 3.274 -1.333 3.243 1.00 99.99 O ATOM 654 CB TRP A 67 1.088 -3.800 3.384 1.00 99.99 C ATOM 655 CG TRP A 67 1.131 -3.853 1.886 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.933 -2.792 1.071 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.365 -4.997 1.014 1.00 99.99 C ATOM 658 NE1 TRP A 67 1.015 -3.212 -0.241 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.289 -4.561 -0.329 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.632 -6.359 1.251 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.471 -5.438 -1.399 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.818 -7.245 0.176 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.736 -6.785 -1.145 1.00 99.99 C ATOM 0 H TRP A 67 1.917 -1.894 5.233 1.00 99.99 H new ATOM 0 HA TRP A 67 3.024 -4.408 4.079 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.741 -4.757 3.775 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.369 -3.045 3.703 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.742 -1.780 1.395 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.888 -2.600 -1.047 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.694 -6.725 2.265 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.407 -5.078 -2.415 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 2.025 -8.287 0.369 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.878 -7.472 -1.966 1.00 99.99 H new ATOM 674 N TYR A 68 3.874 -3.116 2.010 1.00 99.99 N ATOM 675 CA TYR A 68 4.640 -2.315 1.063 1.00 99.99 C ATOM 676 C TYR A 68 3.755 -1.874 -0.091 1.00 99.99 C ATOM 677 O TYR A 68 3.302 -2.691 -0.886 1.00 99.99 O ATOM 678 CB TYR A 68 5.832 -3.110 0.543 1.00 99.99 C ATOM 679 CG TYR A 68 6.974 -2.953 1.514 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.583 -1.703 1.681 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.418 -4.054 2.256 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.638 -1.556 2.585 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.472 -3.906 3.161 1.00 99.99 C ATOM 684 CZ TYR A 68 9.082 -2.656 3.326 1.00 99.99 C ATOM 685 OH TYR A 68 10.121 -2.509 4.220 1.00 99.99 O ATOM 0 H TYR A 68 3.868 -4.117 1.816 1.00 99.99 H new ATOM 0 HA TYR A 68 5.010 -1.427 1.576 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.568 -4.162 0.436 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.123 -2.753 -0.445 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.237 -0.853 1.111 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.946 -5.017 2.129 1.00 99.99 H new ATOM 0 HE1 TYR A 68 9.111 -0.593 2.712 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.816 -4.755 3.733 1.00 99.99 H new ATOM 0 HH TYR A 68 10.304 -3.369 4.653 1.00 99.99 H new ATOM 695 N CYS A 69 3.508 -0.571 -0.139 1.00 99.99 N ATOM 696 CA CYS A 69 2.656 0.052 -1.152 1.00 99.99 C ATOM 697 C CYS A 69 2.498 -0.761 -2.447 1.00 99.99 C ATOM 698 O CYS A 69 1.403 -0.803 -3.002 1.00 99.99 O ATOM 699 CB CYS A 69 3.171 1.453 -1.481 1.00 99.99 C ATOM 700 SG CYS A 69 4.955 1.644 -1.056 1.00 99.99 S ATOM 0 H CYS A 69 3.897 0.093 0.531 1.00 99.99 H new ATOM 0 HA CYS A 69 1.662 0.098 -0.707 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.027 1.653 -2.543 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.586 2.193 -0.935 1.00 99.99 H new ATOM 0 HG CYS A 69 5.597 2.120 -2.082 1.00 99.99 H new ATOM 705 N SER A 70 3.566 -1.392 -2.937 1.00 99.99 N ATOM 706 CA SER A 70 3.464 -2.168 -4.179 1.00 99.99 C ATOM 707 C SER A 70 4.662 -3.098 -4.350 1.00 99.99 C ATOM 708 O SER A 70 5.591 -3.079 -3.541 1.00 99.99 O ATOM 709 CB SER A 70 3.383 -1.219 -5.380 1.00 99.99 C ATOM 710 OG SER A 70 2.790 -1.900 -6.477 1.00 99.99 O ATOM 0 H SER A 70 4.491 -1.385 -2.508 1.00 99.99 H new ATOM 0 HA SER A 70 2.560 -2.775 -4.123 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.795 -0.338 -5.123 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.380 -0.869 -5.650 1.00 99.99 H new ATOM 0 HG SER A 70 2.735 -1.295 -7.246 1.00 99.99 H new ATOM 716 N LYS A 71 4.637 -3.912 -5.415 1.00 99.99 N ATOM 717 CA LYS A 71 5.738 -4.841 -5.676 1.00 99.99 C ATOM 718 C LYS A 71 7.059 -4.084 -5.684 1.00 99.99 C ATOM 719 O LYS A 71 8.108 -4.646 -5.374 1.00 99.99 O ATOM 720 CB LYS A 71 5.550 -5.570 -7.016 1.00 99.99 C ATOM 721 CG LYS A 71 6.520 -6.759 -7.079 1.00 99.99 C ATOM 722 CD LYS A 71 6.364 -7.496 -8.412 1.00 99.99 C ATOM 723 CE LYS A 71 7.282 -8.723 -8.429 1.00 99.99 C ATOM 724 NZ LYS A 71 8.684 -8.289 -8.690 1.00 99.99 N ATOM 0 H LYS A 71 3.879 -3.945 -6.097 1.00 99.99 H new ATOM 0 HA LYS A 71 5.746 -5.588 -4.882 1.00 99.99 H new ATOM 0 HB2 LYS A 71 4.522 -5.918 -7.114 1.00 99.99 H new ATOM 0 HB3 LYS A 71 5.737 -4.888 -7.845 1.00 99.99 H new ATOM 0 HG2 LYS A 71 7.546 -6.408 -6.967 1.00 99.99 H new ATOM 0 HG3 LYS A 71 6.325 -7.442 -6.252 1.00 99.99 H new ATOM 0 HD2 LYS A 71 5.327 -7.802 -8.551 1.00 99.99 H new ATOM 0 HD3 LYS A 71 6.613 -6.831 -9.239 1.00 99.99 H new ATOM 0 HE2 LYS A 71 7.224 -9.248 -7.475 1.00 99.99 H new ATOM 0 HE3 LYS A 71 6.957 -9.423 -9.199 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 9.235 -9.094 -9.051 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 8.685 -7.525 -9.395 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 9.111 -7.945 -7.806 1.00 99.99 H new ATOM 738 N ASP A 72 6.989 -2.798 -6.015 1.00 99.99 N ATOM 739 CA ASP A 72 8.175 -1.954 -6.033 1.00 99.99 C ATOM 740 C ASP A 72 8.418 -1.396 -4.636 1.00 99.99 C ATOM 741 O ASP A 72 9.477 -1.604 -4.056 1.00 99.99 O ATOM 742 CB ASP A 72 7.991 -0.800 -7.022 1.00 99.99 C ATOM 743 CG ASP A 72 7.766 -1.336 -8.437 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.207 -2.441 -8.713 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.156 -0.631 -9.223 1.00 99.99 O ATOM 0 H ASP A 72 6.125 -2.321 -6.273 1.00 99.99 H new ATOM 0 HA ASP A 72 9.032 -2.551 -6.346 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.142 -0.187 -6.720 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.871 -0.156 -7.006 1.00 99.99 H new ATOM 750 N CYS A 73 7.410 -0.704 -4.108 1.00 12.50 N ATOM 751 CA CYS A 73 7.482 -0.120 -2.767 1.00 12.50 C ATOM 752 C CYS A 73 8.294 -1.023 -1.822 1.00 12.50 C ATOM 753 O CYS A 73 9.139 -0.540 -1.069 1.00 12.50 O ATOM 754 CB CYS A 73 6.050 0.052 -2.247 1.00 12.50 C ATOM 755 SG CYS A 73 5.783 1.716 -1.452 1.00 12.50 S ATOM 0 H CYS A 73 6.528 -0.533 -4.591 1.00 12.50 H new ATOM 0 HA CYS A 73 7.986 0.846 -2.809 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.349 -0.071 -3.072 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.832 -0.733 -1.523 1.00 12.50 H new ATOM 0 HG CYS A 73 4.905 1.606 -0.499 1.00 12.50 H new ATOM 760 N LYS A 74 8.043 -2.338 -1.881 1.00 12.50 N ATOM 761 CA LYS A 74 8.768 -3.291 -1.034 1.00 12.50 C ATOM 762 C LYS A 74 10.182 -3.515 -1.556 1.00 12.50 C ATOM 763 O LYS A 74 11.141 -3.514 -0.784 1.00 12.50 O ATOM 764 CB LYS A 74 8.016 -4.636 -0.958 1.00 16.66 C ATOM 765 CG LYS A 74 8.340 -5.515 -2.170 1.00 16.66 C ATOM 766 CD LYS A 74 7.445 -6.759 -2.143 1.00 50.00 C ATOM 767 CE LYS A 74 7.893 -7.745 -3.225 1.00 50.00 C ATOM 768 NZ LYS A 74 9.157 -8.409 -2.798 1.00 50.00 N ATOM 0 H LYS A 74 7.351 -2.761 -2.500 1.00 12.50 H new ATOM 0 HA LYS A 74 8.830 -2.866 -0.032 1.00 12.50 H new ATOM 0 HB2 LYS A 74 8.290 -5.159 -0.042 1.00 16.66 H new ATOM 0 HB3 LYS A 74 6.942 -4.454 -0.913 1.00 16.66 H new ATOM 0 HG2 LYS A 74 8.180 -4.957 -3.092 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.390 -5.807 -2.152 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.496 -7.233 -1.163 1.00 50.00 H new ATOM 0 HD3 LYS A 74 6.406 -6.474 -2.306 1.00 50.00 H new ATOM 0 HE2 LYS A 74 7.117 -8.491 -3.396 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.045 -7.222 -4.169 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 9.310 -9.264 -3.370 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 9.955 -7.756 -2.932 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 9.089 -8.671 -1.794 1.00 50.00 H new ATOM 782 N GLU A 75 10.307 -3.706 -2.865 1.00 12.50 N ATOM 783 CA GLU A 75 11.610 -3.929 -3.469 1.00 12.50 C ATOM 784 C GLU A 75 12.465 -2.672 -3.355 1.00 12.50 C ATOM 785 O GLU A 75 13.687 -2.753 -3.340 1.00 12.50 O ATOM 786 CB GLU A 75 11.450 -4.337 -4.935 1.00 50.00 C ATOM 787 CG GLU A 75 10.848 -5.746 -5.001 1.00 50.00 C ATOM 788 CD GLU A 75 10.467 -6.106 -6.438 1.00 50.00 C ATOM 789 OE1 GLU A 75 9.970 -5.240 -7.142 1.00 50.00 O ATOM 790 OE2 GLU A 75 10.676 -7.248 -6.813 1.00 50.00 O ATOM 0 H GLU A 75 9.527 -3.711 -3.522 1.00 12.50 H new ATOM 0 HA GLU A 75 12.111 -4.738 -2.937 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.805 -3.628 -5.454 1.00 50.00 H new ATOM 0 HB3 GLU A 75 12.417 -4.317 -5.438 1.00 50.00 H new ATOM 0 HG2 GLU A 75 11.565 -6.471 -4.617 1.00 50.00 H new ATOM 0 HG3 GLU A 75 9.967 -5.800 -4.362 1.00 50.00 H new ATOM 797 N ILE A 76 11.814 -1.515 -3.252 1.00 16.66 N ATOM 798 CA ILE A 76 12.533 -0.252 -3.117 1.00 16.66 C ATOM 799 C ILE A 76 13.172 -0.172 -1.733 1.00 16.66 C ATOM 800 O ILE A 76 14.239 0.420 -1.564 1.00 16.66 O ATOM 801 CB ILE A 76 11.576 0.931 -3.324 1.00 50.00 C ATOM 802 CG1 ILE A 76 11.009 0.889 -4.750 1.00 50.00 C ATOM 803 CG2 ILE A 76 12.332 2.249 -3.124 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.754 1.765 -4.834 1.00 50.00 C ATOM 0 H ILE A 76 10.798 -1.427 -3.259 1.00 16.66 H new ATOM 0 HA ILE A 76 13.313 -0.204 -3.877 1.00 16.66 H new ATOM 0 HB ILE A 76 10.763 0.863 -2.602 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.758 1.241 -5.460 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.767 -0.137 -5.025 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.650 3.086 -3.272 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.738 2.286 -2.113 1.00 50.00 H new ATOM 0 HG23 ILE A 76 13.147 2.314 -3.845 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.355 1.732 -5.848 1.00 50.00 H new ATOM 0 HD12 ILE A 76 9.004 1.393 -4.136 1.00 50.00 H new ATOM 0 HD13 ILE A 76 10.010 2.793 -4.578 1.00 50.00 H new ATOM 816 N ALA A 77 12.514 -0.787 -0.749 1.00 50.00 N ATOM 817 CA ALA A 77 13.025 -0.800 0.618 1.00 50.00 C ATOM 818 C ALA A 77 14.081 -1.888 0.763 1.00 50.00 C ATOM 819 O ALA A 77 15.145 -1.666 1.342 1.00 50.00 O ATOM 820 CB ALA A 77 11.883 -1.057 1.606 1.00 50.00 C ATOM 0 H ALA A 77 11.630 -1.280 -0.875 1.00 50.00 H new ATOM 0 HA ALA A 77 13.472 0.170 0.836 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.276 -1.065 2.623 1.00 50.00 H new ATOM 0 HB2 ALA A 77 11.136 -0.269 1.512 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.423 -2.021 1.388 1.00 50.00 H new ATOM 826 N ASN A 78 13.776 -3.066 0.224 1.00 50.00 N ATOM 827 CA ASN A 78 14.700 -4.191 0.285 1.00 50.00 C ATOM 828 C ASN A 78 15.891 -3.954 -0.641 1.00 50.00 C ATOM 829 O ASN A 78 16.997 -4.421 -0.371 1.00 50.00 O ATOM 830 CB ASN A 78 13.979 -5.482 -0.112 1.00 50.00 C ATOM 831 CG ASN A 78 14.826 -6.692 0.267 1.00 50.00 C ATOM 832 OD1 ASN A 78 15.083 -6.927 1.449 1.00 50.00 O ATOM 833 ND2 ASN A 78 15.280 -7.479 -0.669 1.00 50.00 N ATOM 0 H ASN A 78 12.899 -3.264 -0.258 1.00 50.00 H new ATOM 0 HA ASN A 78 15.066 -4.286 1.307 1.00 50.00 H new ATOM 0 HB2 ASN A 78 13.011 -5.535 0.386 1.00 50.00 H new ATOM 0 HB3 ASN A 78 13.786 -5.485 -1.185 1.00 50.00 H new ATOM 0 HD21 ASN A 78 15.848 -8.290 -0.423 1.00 50.00 H new ATOM 0 HD22 ASN A 78 15.067 -7.284 -1.647 1.00 50.00 H new ATOM 840 N GLN A 79 15.656 -3.216 -1.728 1.00 25.00 N ATOM 841 CA GLN A 79 16.720 -2.915 -2.681 1.00 25.00 C ATOM 842 C GLN A 79 17.373 -1.581 -2.338 1.00 25.00 C ATOM 843 O GLN A 79 16.793 -0.518 -2.565 1.00 25.00 O ATOM 844 CB GLN A 79 16.164 -2.854 -4.108 1.00 25.00 C ATOM 845 CG GLN A 79 17.318 -2.749 -5.110 1.00 25.00 C ATOM 846 CD GLN A 79 18.068 -4.076 -5.192 1.00 50.00 C ATOM 847 OE1 GLN A 79 17.449 -5.138 -5.259 1.00 50.00 O ATOM 848 NE2 GLN A 79 19.372 -4.076 -5.189 1.00 50.00 N ATOM 0 H GLN A 79 14.747 -2.820 -1.967 1.00 25.00 H new ATOM 0 HA GLN A 79 17.464 -3.710 -2.621 1.00 25.00 H new ATOM 0 HB2 GLN A 79 15.570 -3.744 -4.315 1.00 25.00 H new ATOM 0 HB3 GLN A 79 15.500 -1.996 -4.213 1.00 25.00 H new ATOM 0 HG2 GLN A 79 16.932 -2.480 -6.093 1.00 25.00 H new ATOM 0 HG3 GLN A 79 18.001 -1.955 -4.807 1.00 25.00 H new ATOM 0 HE21 GLN A 79 19.882 -3.194 -5.133 1.00 50.00 H new ATOM 0 HE22 GLN A 79 19.882 -4.958 -5.242 1.00 50.00 H new ATOM 857 N ARG A 80 18.581 -1.650 -1.794 1.00 25.00 N ATOM 858 CA ARG A 80 19.319 -0.448 -1.426 1.00 25.00 C ATOM 859 C ARG A 80 20.608 -0.365 -2.238 1.00 25.00 C ATOM 860 O ARG A 80 21.534 0.364 -1.879 1.00 25.00 O ATOM 861 CB ARG A 80 19.642 -0.475 0.072 1.00 50.00 C ATOM 862 CG ARG A 80 18.337 -0.527 0.875 1.00 50.00 C ATOM 863 CD ARG A 80 18.648 -0.428 2.371 1.00 50.00 C ATOM 864 NE ARG A 80 17.439 -0.664 3.157 1.00 50.00 N ATOM 865 CZ ARG A 80 16.501 0.273 3.287 1.00 50.00 C ATOM 866 NH1 ARG A 80 16.640 1.430 2.700 1.00 50.00 N ATOM 867 NH2 ARG A 80 15.434 0.031 3.999 1.00 50.00 N ATOM 0 H ARG A 80 19.070 -2.523 -1.598 1.00 25.00 H new ATOM 0 HA ARG A 80 18.708 0.429 -1.640 1.00 25.00 H new ATOM 0 HB2 ARG A 80 20.260 -1.342 0.306 1.00 50.00 H new ATOM 0 HB3 ARG A 80 20.216 0.410 0.347 1.00 50.00 H new ATOM 0 HG2 ARG A 80 17.681 0.290 0.575 1.00 50.00 H new ATOM 0 HG3 ARG A 80 17.806 -1.455 0.665 1.00 50.00 H new ATOM 0 HD2 ARG A 80 19.413 -1.157 2.639 1.00 50.00 H new ATOM 0 HD3 ARG A 80 19.053 0.558 2.601 1.00 50.00 H new ATOM 0 HE ARG A 80 17.310 -1.566 3.616 1.00 50.00 H new ATOM 0 HH11 ARG A 80 17.470 1.620 2.138 1.00 50.00 H new ATOM 0 HH12 ARG A 80 15.919 2.144 2.803 1.00 50.00 H new ATOM 0 HH21 ARG A 80 15.320 -0.874 4.455 1.00 50.00 H new ATOM 0 HH22 ARG A 80 14.715 0.747 4.100 1.00 50.00 H new ATOM 881 N SER A 81 20.653 -1.125 -3.338 1.00 25.00 N ATOM 882 CA SER A 81 21.825 -1.156 -4.217 1.00 25.00 C ATOM 883 C SER A 81 22.982 -1.886 -3.539 1.00 25.00 C ATOM 884 O SER A 81 23.647 -2.721 -4.154 1.00 25.00 O ATOM 885 CB SER A 81 22.258 0.264 -4.592 1.00 50.00 C ATOM 886 OG SER A 81 21.105 1.069 -4.803 1.00 50.00 O ATOM 0 H SER A 81 19.888 -1.728 -3.640 1.00 25.00 H new ATOM 0 HA SER A 81 21.551 -1.691 -5.126 1.00 25.00 H new ATOM 0 HB2 SER A 81 22.872 0.690 -3.799 1.00 50.00 H new ATOM 0 HB3 SER A 81 22.871 0.243 -5.493 1.00 50.00 H new ATOM 0 HG SER A 81 21.380 1.979 -5.041 1.00 50.00 H new ATOM 892 N LYS A 82 23.209 -1.567 -2.268 1.00 50.00 N ATOM 893 CA LYS A 82 24.278 -2.194 -1.500 1.00 50.00 C ATOM 894 C LYS A 82 23.857 -2.339 -0.040 1.00 50.00 C ATOM 895 O LYS A 82 23.096 -1.522 0.478 1.00 50.00 O ATOM 896 CB LYS A 82 25.554 -1.350 -1.591 1.00 50.00 C ATOM 897 CG LYS A 82 25.313 0.024 -0.955 1.00 50.00 C ATOM 898 CD LYS A 82 26.523 0.928 -1.209 1.00 50.00 C ATOM 899 CE LYS A 82 26.454 2.150 -0.290 1.00 50.00 C ATOM 900 NZ LYS A 82 26.887 1.765 1.084 1.00 50.00 N ATOM 0 H LYS A 82 22.666 -0.877 -1.749 1.00 50.00 H new ATOM 0 HA LYS A 82 24.475 -3.183 -1.914 1.00 50.00 H new ATOM 0 HB2 LYS A 82 26.374 -1.858 -1.083 1.00 50.00 H new ATOM 0 HB3 LYS A 82 25.849 -1.232 -2.634 1.00 50.00 H new ATOM 0 HG2 LYS A 82 24.414 0.477 -1.373 1.00 50.00 H new ATOM 0 HG3 LYS A 82 25.146 -0.084 0.117 1.00 50.00 H new ATOM 0 HD2 LYS A 82 27.446 0.377 -1.029 1.00 50.00 H new ATOM 0 HD3 LYS A 82 26.540 1.245 -2.252 1.00 50.00 H new ATOM 0 HE2 LYS A 82 27.094 2.944 -0.675 1.00 50.00 H new ATOM 0 HE3 LYS A 82 25.438 2.543 -0.266 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 27.069 2.622 1.644 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 26.138 1.206 1.540 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 27.757 1.198 1.028 1.00 50.00 H new ATOM 914 N SER A 83 24.354 -3.385 0.615 1.00 50.00 N ATOM 915 CA SER A 83 24.020 -3.629 2.017 1.00 50.00 C ATOM 916 C SER A 83 25.179 -4.320 2.736 1.00 50.00 C ATOM 917 O SER A 83 26.262 -4.360 2.173 1.00 0.00 O ATOM 918 CB SER A 83 22.762 -4.498 2.106 1.00 50.00 C ATOM 919 OG SER A 83 21.737 -3.928 1.302 1.00 50.00 O ATOM 0 H SER A 83 24.984 -4.073 0.202 1.00 50.00 H new ATOM 0 HA SER A 83 23.834 -2.670 2.501 1.00 50.00 H new ATOM 0 HB2 SER A 83 22.982 -5.511 1.770 1.00 50.00 H new ATOM 0 HB3 SER A 83 22.429 -4.571 3.141 1.00 50.00 H new ATOM 0 HG SER A 83 20.932 -4.484 1.356 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 5.186 2.482 -2.261 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -5.651 0.793 -6.780 1.00 12.50 ZN