USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -152:sc= 0.417 (180deg=-0.0476) USER MOD Single : A 5 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.17) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0718 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.039 K(o=-0.039,f=-1.5) USER MOD Single : A 19 ASN : amide:sc= -0.0967 X(o=-0.097,f=-0.15) USER MOD Single : A 21 THR OG1 : rot 26:sc= 0.938 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 31 TYR OH : rot -122:sc= 0.51 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -111:sc= 0.742 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0.72 K(o=0.72,f=-0.096) USER MOD Single : A 48 TYR OH : rot 85:sc= 0.64 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.768 -6.689 -3.173 1.00 0.00 N ATOM 2 CA GLY A 1 -7.560 -6.965 -1.749 1.00 0.00 C ATOM 3 C GLY A 1 -7.768 -5.697 -0.947 1.00 0.00 C ATOM 4 O GLY A 1 -8.157 -4.681 -1.511 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.094 -7.554 -3.650 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.485 -5.943 -3.281 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.873 -6.374 -3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.253 -7.737 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.553 -7.348 -1.586 1.00 0.00 H new ATOM 10 N GLU A 2 -7.521 -5.734 0.365 1.00 0.00 N ATOM 11 CA GLU A 2 -7.749 -4.601 1.267 1.00 0.00 C ATOM 12 C GLU A 2 -7.072 -3.322 0.787 1.00 0.00 C ATOM 13 O GLU A 2 -7.644 -2.238 0.862 1.00 0.00 O ATOM 14 CB GLU A 2 -7.136 -4.925 2.624 1.00 0.00 C ATOM 15 CG GLU A 2 -7.949 -5.881 3.471 1.00 0.00 C ATOM 16 CD GLU A 2 -9.274 -5.294 3.973 1.00 0.00 C ATOM 17 OE1 GLU A 2 -9.303 -4.138 4.449 1.00 0.00 O ATOM 18 OE2 GLU A 2 -10.320 -5.977 3.858 1.00 0.00 O ATOM 0 H GLU A 2 -7.153 -6.560 0.836 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.827 -4.443 1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.145 -5.351 2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.000 -3.996 3.177 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -8.158 -6.779 2.889 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.351 -6.189 4.329 1.00 0.00 H new ATOM 25 N CYS A 3 -5.831 -3.454 0.328 1.00 0.00 N ATOM 26 CA CYS A 3 -5.073 -2.312 -0.168 1.00 0.00 C ATOM 27 C CYS A 3 -5.770 -1.669 -1.380 1.00 0.00 C ATOM 28 O CYS A 3 -6.025 -0.461 -1.351 1.00 0.00 O ATOM 29 CB CYS A 3 -3.619 -2.694 -0.438 1.00 0.00 C ATOM 30 SG CYS A 3 -2.616 -1.272 -0.947 1.00 0.00 S ATOM 0 H CYS A 3 -5.329 -4.341 0.290 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.047 -1.547 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.189 -3.136 0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.585 -3.457 -1.216 1.00 0.00 H new ATOM 35 N GLU A 4 -6.147 -2.452 -2.400 1.00 0.00 N ATOM 36 CA GLU A 4 -6.978 -1.965 -3.511 1.00 0.00 C ATOM 37 C GLU A 4 -8.288 -1.376 -2.988 1.00 0.00 C ATOM 38 O GLU A 4 -8.734 -0.335 -3.462 1.00 0.00 O ATOM 39 CB GLU A 4 -7.318 -3.085 -4.508 1.00 0.00 C ATOM 40 CG GLU A 4 -6.115 -3.548 -5.330 1.00 0.00 C ATOM 41 CD GLU A 4 -6.438 -4.789 -6.161 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.759 -5.843 -5.566 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.298 -4.763 -7.408 1.00 0.00 O ATOM 0 H GLU A 4 -5.887 -3.435 -2.479 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.395 -1.199 -4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.726 -3.936 -3.963 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.099 -2.736 -5.184 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.794 -2.742 -5.990 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.281 -3.765 -4.663 1.00 0.00 H new ATOM 50 N GLN A 5 -8.899 -2.027 -2.001 1.00 0.00 N ATOM 51 CA GLN A 5 -10.180 -1.658 -1.430 1.00 0.00 C ATOM 52 C GLN A 5 -10.094 -0.328 -0.673 1.00 0.00 C ATOM 53 O GLN A 5 -11.116 0.331 -0.479 1.00 0.00 O ATOM 54 CB GLN A 5 -10.644 -2.809 -0.513 1.00 0.00 C ATOM 55 CG GLN A 5 -12.150 -2.837 -0.263 1.00 0.00 C ATOM 56 CD GLN A 5 -12.935 -3.000 -1.563 1.00 0.00 C ATOM 57 OE1 GLN A 5 -12.732 -3.956 -2.314 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.828 -2.075 -1.865 1.00 0.00 N ATOM 0 H GLN A 5 -8.496 -2.856 -1.565 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.911 -1.506 -2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.342 -3.758 -0.957 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.129 -2.727 0.444 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.392 -3.657 0.413 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.454 -1.915 0.233 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.984 -1.290 -1.232 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.362 -2.145 -2.731 1.00 0.00 H new ATOM 67 N CYS A 6 -8.910 0.077 -0.210 1.00 0.00 N ATOM 68 CA CYS A 6 -8.674 1.376 0.403 1.00 0.00 C ATOM 69 C CYS A 6 -8.507 2.440 -0.678 1.00 0.00 C ATOM 70 O CYS A 6 -9.098 3.513 -0.575 1.00 0.00 O ATOM 71 CB CYS A 6 -7.451 1.302 1.315 1.00 0.00 C ATOM 72 SG CYS A 6 -7.264 2.769 2.361 1.00 0.00 S ATOM 0 H CYS A 6 -8.073 -0.505 -0.254 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.532 1.655 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.529 0.418 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.556 1.180 0.705 1.00 0.00 H new ATOM 77 N PHE A 7 -7.769 2.128 -1.747 1.00 0.00 N ATOM 78 CA PHE A 7 -7.706 2.982 -2.931 1.00 0.00 C ATOM 79 C PHE A 7 -9.114 3.216 -3.493 1.00 0.00 C ATOM 80 O PHE A 7 -9.453 4.338 -3.886 1.00 0.00 O ATOM 81 CB PHE A 7 -6.788 2.338 -3.986 1.00 0.00 C ATOM 82 CG PHE A 7 -5.401 2.944 -4.043 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.539 2.831 -2.937 1.00 0.00 C ATOM 84 CD2 PHE A 7 -4.981 3.651 -5.187 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.296 3.479 -2.961 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.721 4.266 -5.225 1.00 0.00 C ATOM 87 CZ PHE A 7 -2.894 4.197 -4.099 1.00 0.00 C ATOM 0 H PHE A 7 -7.203 1.282 -1.814 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.290 3.951 -2.656 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.700 1.272 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.256 2.431 -4.966 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.833 2.249 -2.076 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.636 3.720 -6.043 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.645 3.426 -2.101 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.393 4.786 -6.113 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.938 4.700 -4.105 1.00 0.00 H new ATOM 97 N SER A 8 -9.943 2.171 -3.513 1.00 0.00 N ATOM 98 CA SER A 8 -11.320 2.196 -3.960 1.00 0.00 C ATOM 99 C SER A 8 -12.132 3.156 -3.086 1.00 0.00 C ATOM 100 O SER A 8 -12.880 3.968 -3.633 1.00 0.00 O ATOM 101 CB SER A 8 -11.867 0.764 -3.955 1.00 0.00 C ATOM 102 OG SER A 8 -13.113 0.694 -4.615 1.00 0.00 O ATOM 0 H SER A 8 -9.650 1.245 -3.202 1.00 0.00 H new ATOM 0 HA SER A 8 -11.394 2.571 -4.981 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.155 0.098 -4.443 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.976 0.417 -2.928 1.00 0.00 H new ATOM 0 HG SER A 8 -13.440 -0.230 -4.600 1.00 0.00 H new ATOM 108 N ASP A 9 -11.954 3.153 -1.759 1.00 0.00 N ATOM 109 CA ASP A 9 -12.620 4.149 -0.906 1.00 0.00 C ATOM 110 C ASP A 9 -11.754 5.421 -0.805 1.00 0.00 C ATOM 111 O ASP A 9 -11.894 6.216 0.125 1.00 0.00 O ATOM 112 CB ASP A 9 -12.897 3.546 0.490 1.00 0.00 C ATOM 113 CG ASP A 9 -14.114 2.615 0.565 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.569 2.053 -0.459 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.564 2.326 1.696 1.00 0.00 O ATOM 0 H ASP A 9 -11.366 2.486 -1.259 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.576 4.426 -1.351 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.015 2.992 0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -13.038 4.361 1.200 1.00 0.00 H new ATOM 120 N GLY A 10 -11.070 5.774 -1.896 1.00 0.00 N ATOM 121 CA GLY A 10 -10.439 7.059 -2.130 1.00 0.00 C ATOM 122 C GLY A 10 -9.316 7.384 -1.163 1.00 0.00 C ATOM 123 O GLY A 10 -9.382 8.428 -0.503 1.00 0.00 O ATOM 0 H GLY A 10 -10.939 5.131 -2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.046 7.079 -3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.196 7.840 -2.066 1.00 0.00 H new ATOM 127 N GLY A 11 -8.286 6.540 -1.115 1.00 0.00 N ATOM 128 CA GLY A 11 -7.034 6.813 -0.425 1.00 0.00 C ATOM 129 C GLY A 11 -5.844 6.645 -1.365 1.00 0.00 C ATOM 130 O GLY A 11 -5.974 5.985 -2.393 1.00 0.00 O ATOM 0 H GLY A 11 -8.303 5.626 -1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.048 7.828 -0.027 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.929 6.139 0.425 1.00 0.00 H new ATOM 134 N ASP A 12 -4.686 7.216 -1.006 1.00 0.00 N ATOM 135 CA ASP A 12 -3.500 7.244 -1.879 1.00 0.00 C ATOM 136 C ASP A 12 -2.289 6.580 -1.238 1.00 0.00 C ATOM 137 O ASP A 12 -1.598 5.785 -1.867 1.00 0.00 O ATOM 138 CB ASP A 12 -3.131 8.684 -2.241 1.00 0.00 C ATOM 139 CG ASP A 12 -3.575 9.070 -3.646 1.00 0.00 C ATOM 140 OD1 ASP A 12 -4.775 9.374 -3.841 1.00 0.00 O ATOM 141 OD2 ASP A 12 -2.689 9.223 -4.515 1.00 0.00 O ATOM 0 H ASP A 12 -4.543 7.671 -0.104 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.767 6.684 -2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.587 9.363 -1.521 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.051 8.810 -2.158 1.00 0.00 H new ATOM 146 N CYS A 13 -1.966 6.947 -0.001 1.00 0.00 N ATOM 147 CA CYS A 13 -0.935 6.266 0.770 1.00 0.00 C ATOM 148 C CYS A 13 -1.150 6.528 2.246 1.00 0.00 C ATOM 149 O CYS A 13 -1.309 5.590 3.023 1.00 0.00 O ATOM 150 CB CYS A 13 0.474 6.711 0.360 1.00 0.00 C ATOM 151 SG CYS A 13 1.772 5.954 1.384 1.00 0.00 S ATOM 0 H CYS A 13 -2.410 7.722 0.492 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.014 5.198 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.643 6.451 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.544 7.796 0.434 1.00 0.00 H new ATOM 156 N THR A 14 -1.155 7.799 2.642 1.00 0.00 N ATOM 157 CA THR A 14 -1.271 8.223 4.027 1.00 0.00 C ATOM 158 C THR A 14 -2.550 7.625 4.613 1.00 0.00 C ATOM 159 O THR A 14 -2.504 6.826 5.550 1.00 0.00 O ATOM 160 CB THR A 14 -1.224 9.763 4.085 1.00 0.00 C ATOM 161 OG1 THR A 14 -0.339 10.268 3.094 1.00 0.00 O ATOM 162 CG2 THR A 14 -0.744 10.263 5.446 1.00 0.00 C ATOM 0 H THR A 14 -1.076 8.579 1.989 1.00 0.00 H new ATOM 0 HA THR A 14 -0.441 7.862 4.635 1.00 0.00 H new ATOM 0 HB THR A 14 -2.240 10.117 3.910 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.320 11.247 3.141 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.725 11.353 5.447 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.423 9.911 6.223 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.259 9.882 5.641 1.00 0.00 H new ATOM 170 N THR A 15 -3.683 7.875 3.947 1.00 0.00 N ATOM 171 CA THR A 15 -4.991 7.509 4.463 1.00 0.00 C ATOM 172 C THR A 15 -5.344 6.033 4.126 1.00 0.00 C ATOM 173 O THR A 15 -6.511 5.667 4.001 1.00 0.00 O ATOM 174 CB THR A 15 -5.926 8.609 3.888 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.001 8.939 4.749 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.447 8.359 2.477 1.00 0.00 C ATOM 0 H THR A 15 -3.711 8.336 3.038 1.00 0.00 H new ATOM 0 HA THR A 15 -5.073 7.497 5.550 1.00 0.00 H new ATOM 0 HB THR A 15 -5.256 9.466 3.817 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.551 9.636 4.333 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.089 9.186 2.174 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.607 8.280 1.787 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.019 7.431 2.459 1.00 0.00 H new ATOM 184 N CYS A 16 -4.327 5.156 4.146 1.00 0.00 N ATOM 185 CA CYS A 16 -4.337 3.702 3.944 1.00 0.00 C ATOM 186 C CYS A 16 -3.106 3.043 4.594 1.00 0.00 C ATOM 187 O CYS A 16 -3.064 1.818 4.718 1.00 0.00 O ATOM 188 CB CYS A 16 -4.305 3.367 2.441 1.00 0.00 C ATOM 189 SG CYS A 16 -5.768 3.836 1.484 1.00 0.00 S ATOM 0 H CYS A 16 -3.378 5.486 4.323 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.249 3.321 4.403 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.436 3.856 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.155 2.293 2.333 1.00 0.00 H new ATOM 194 N PHE A 17 -2.093 3.812 5.003 1.00 0.00 N ATOM 195 CA PHE A 17 -0.979 3.322 5.796 1.00 0.00 C ATOM 196 C PHE A 17 -1.329 3.391 7.278 1.00 0.00 C ATOM 197 O PHE A 17 -0.993 2.463 8.016 1.00 0.00 O ATOM 198 CB PHE A 17 0.288 4.127 5.485 1.00 0.00 C ATOM 199 CG PHE A 17 1.507 3.587 6.203 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.908 2.267 5.960 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.197 4.353 7.159 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.965 1.685 6.685 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.284 3.789 7.853 1.00 0.00 C ATOM 204 CZ PHE A 17 3.665 2.454 7.624 1.00 0.00 C ATOM 0 H PHE A 17 -2.030 4.807 4.785 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.784 2.281 5.540 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.468 4.115 4.410 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.133 5.168 5.770 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.398 1.687 5.205 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.894 5.370 7.360 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.235 0.653 6.519 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.831 4.386 8.568 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.493 2.024 8.169 1.00 0.00 H new ATOM 214 N ASN A 18 -2.043 4.445 7.699 1.00 0.00 N ATOM 215 CA ASN A 18 -2.546 4.633 9.064 1.00 0.00 C ATOM 216 C ASN A 18 -1.442 4.416 10.108 1.00 0.00 C ATOM 217 O ASN A 18 -1.533 3.609 11.043 1.00 0.00 O ATOM 218 CB ASN A 18 -3.695 3.670 9.291 1.00 0.00 C ATOM 219 CG ASN A 18 -4.565 4.049 10.485 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.183 4.832 11.352 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.793 3.570 10.507 1.00 0.00 N ATOM 0 H ASN A 18 -2.293 5.214 7.077 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.892 5.660 9.178 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.314 3.634 8.395 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.296 2.667 9.443 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.436 3.849 11.248 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.100 2.921 9.783 1.00 0.00 H new ATOM 228 N ASN A 19 -0.328 5.071 9.828 1.00 0.00 N ATOM 229 CA ASN A 19 0.998 4.912 10.378 1.00 0.00 C ATOM 230 C ASN A 19 1.426 3.492 10.768 1.00 0.00 C ATOM 231 O ASN A 19 2.072 3.283 11.791 1.00 0.00 O ATOM 232 CB ASN A 19 1.312 6.002 11.405 1.00 0.00 C ATOM 233 CG ASN A 19 2.817 6.139 11.587 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.526 6.480 10.644 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.343 5.891 12.772 1.00 0.00 N ATOM 0 H ASN A 19 -0.339 5.812 9.127 1.00 0.00 H new ATOM 0 HA ASN A 19 1.670 5.072 9.535 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.891 6.952 11.077 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.844 5.758 12.359 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.349 5.982 12.912 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.743 5.609 13.547 1.00 0.00 H new ATOM 242 N GLY A 20 1.127 2.518 9.909 1.00 0.00 N ATOM 243 CA GLY A 20 1.554 1.137 10.029 1.00 0.00 C ATOM 244 C GLY A 20 0.463 0.217 10.569 1.00 0.00 C ATOM 245 O GLY A 20 0.731 -0.954 10.822 1.00 0.00 O ATOM 0 H GLY A 20 0.557 2.683 9.079 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.874 0.776 9.052 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.421 1.087 10.687 1.00 0.00 H new ATOM 249 N THR A 21 -0.764 0.713 10.713 1.00 0.00 N ATOM 250 CA THR A 21 -1.916 0.007 11.255 1.00 0.00 C ATOM 251 C THR A 21 -3.132 0.309 10.368 1.00 0.00 C ATOM 252 O THR A 21 -4.159 0.807 10.833 1.00 0.00 O ATOM 253 CB THR A 21 -2.082 0.364 12.750 1.00 0.00 C ATOM 254 OG1 THR A 21 -1.700 1.699 13.076 1.00 0.00 O ATOM 255 CG2 THR A 21 -1.176 -0.537 13.586 1.00 0.00 C ATOM 0 H THR A 21 -0.990 1.669 10.439 1.00 0.00 H new ATOM 0 HA THR A 21 -1.788 -1.075 11.235 1.00 0.00 H new ATOM 0 HB THR A 21 -3.144 0.238 12.959 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.794 2.269 12.284 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.290 -0.289 14.641 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.452 -1.579 13.427 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.138 -0.387 13.288 1.00 0.00 H new ATOM 263 N GLY A 22 -2.961 0.107 9.059 1.00 0.00 N ATOM 264 CA GLY A 22 -3.957 0.305 8.015 1.00 0.00 C ATOM 265 C GLY A 22 -3.812 -0.743 6.905 1.00 0.00 C ATOM 266 O GLY A 22 -2.854 -1.518 6.906 1.00 0.00 O ATOM 0 H GLY A 22 -2.070 -0.218 8.683 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.956 0.246 8.446 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.851 1.304 7.592 1.00 0.00 H new ATOM 270 N PRO A 23 -4.724 -0.758 5.919 1.00 0.00 N ATOM 271 CA PRO A 23 -4.979 -1.898 5.039 1.00 0.00 C ATOM 272 C PRO A 23 -3.886 -2.161 4.007 1.00 0.00 C ATOM 273 O PRO A 23 -3.923 -3.190 3.326 1.00 0.00 O ATOM 274 CB PRO A 23 -6.305 -1.582 4.346 1.00 0.00 C ATOM 275 CG PRO A 23 -6.319 -0.061 4.308 1.00 0.00 C ATOM 276 CD PRO A 23 -5.660 0.308 5.629 1.00 0.00 C ATOM 0 HA PRO A 23 -5.005 -2.812 5.632 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.349 -2.011 3.345 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.155 -1.979 4.901 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.764 0.329 3.455 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.332 0.334 4.236 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.148 1.267 5.555 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.402 0.403 6.422 1.00 0.00 H new ATOM 284 N CYS A 24 -2.924 -1.245 3.885 1.00 0.00 N ATOM 285 CA CYS A 24 -1.744 -1.444 3.045 1.00 0.00 C ATOM 286 C CYS A 24 -0.431 -1.371 3.833 1.00 0.00 C ATOM 287 O CYS A 24 0.640 -1.296 3.234 1.00 0.00 O ATOM 288 CB CYS A 24 -1.766 -0.499 1.842 1.00 0.00 C ATOM 289 SG CYS A 24 -1.046 -1.228 0.348 1.00 0.00 S ATOM 0 H CYS A 24 -2.942 -0.345 4.366 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.789 -2.463 2.661 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.796 -0.207 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.221 0.411 2.093 1.00 0.00 H new ATOM 294 N ALA A 25 -0.483 -1.379 5.171 1.00 0.00 N ATOM 295 CA ALA A 25 0.688 -1.200 6.021 1.00 0.00 C ATOM 296 C ALA A 25 1.790 -2.220 5.758 1.00 0.00 C ATOM 297 O ALA A 25 2.969 -1.863 5.688 1.00 0.00 O ATOM 298 CB ALA A 25 0.270 -1.282 7.485 1.00 0.00 C ATOM 0 H ALA A 25 -1.349 -1.511 5.693 1.00 0.00 H new ATOM 0 HA ALA A 25 1.099 -0.219 5.784 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.145 -1.148 8.121 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.458 -0.500 7.700 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.176 -2.257 7.682 1.00 0.00 H new ATOM 304 N ASN A 26 1.431 -3.498 5.676 1.00 0.00 N ATOM 305 CA ASN A 26 2.428 -4.558 5.633 1.00 0.00 C ATOM 306 C ASN A 26 3.146 -4.592 4.287 1.00 0.00 C ATOM 307 O ASN A 26 4.275 -5.079 4.224 1.00 0.00 O ATOM 308 CB ASN A 26 1.795 -5.919 5.955 1.00 0.00 C ATOM 309 CG ASN A 26 1.659 -6.101 7.454 1.00 0.00 C ATOM 310 OD1 ASN A 26 2.669 -6.237 8.143 1.00 0.00 O ATOM 311 ND2 ASN A 26 0.452 -6.078 7.991 1.00 0.00 N ATOM 0 H ASN A 26 0.464 -3.821 5.638 1.00 0.00 H new ATOM 0 HA ASN A 26 3.174 -4.343 6.398 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.815 -5.991 5.484 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.408 -6.719 5.540 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.341 -6.174 9.000 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.369 -5.964 7.396 1.00 0.00 H new ATOM 318 N CYS A 27 2.569 -3.992 3.242 1.00 0.00 N ATOM 319 CA CYS A 27 3.217 -3.812 1.942 1.00 0.00 C ATOM 320 C CYS A 27 4.390 -2.823 1.999 1.00 0.00 C ATOM 321 O CYS A 27 4.929 -2.499 0.949 1.00 0.00 O ATOM 322 CB CYS A 27 2.183 -3.499 0.854 1.00 0.00 C ATOM 323 SG CYS A 27 1.137 -4.968 0.635 1.00 0.00 S ATOM 0 H CYS A 27 1.623 -3.612 3.277 1.00 0.00 H new ATOM 0 HA CYS A 27 3.678 -4.759 1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.577 -2.639 1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.680 -3.242 -0.081 1.00 0.00 H new ATOM 328 N LEU A 28 4.774 -2.309 3.179 1.00 0.00 N ATOM 329 CA LEU A 28 5.737 -1.220 3.323 1.00 0.00 C ATOM 330 C LEU A 28 6.982 -1.683 4.063 1.00 0.00 C ATOM 331 O LEU A 28 8.092 -1.495 3.572 1.00 0.00 O ATOM 332 CB LEU A 28 5.139 -0.035 4.105 1.00 0.00 C ATOM 333 CG LEU A 28 3.907 0.694 3.535 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.244 2.171 3.360 1.00 0.00 C ATOM 335 CD2 LEU A 28 3.338 0.191 2.222 1.00 0.00 C ATOM 0 H LEU A 28 4.414 -2.649 4.071 1.00 0.00 H new ATOM 0 HA LEU A 28 5.995 -0.903 2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.876 -0.397 5.099 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.928 0.705 4.234 1.00 0.00 H new ATOM 0 HG LEU A 28 3.128 0.496 4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.378 2.696 2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.512 2.600 4.326 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.083 2.274 2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.476 0.797 1.943 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.099 0.263 1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.030 -0.849 2.333 1.00 0.00 H new ATOM 347 N ALA A 29 6.793 -2.196 5.285 1.00 0.00 N ATOM 348 CA ALA A 29 7.852 -2.327 6.279 1.00 0.00 C ATOM 349 C ALA A 29 9.024 -3.141 5.729 1.00 0.00 C ATOM 350 O ALA A 29 10.172 -2.693 5.737 1.00 0.00 O ATOM 351 CB ALA A 29 7.271 -2.933 7.562 1.00 0.00 C ATOM 0 H ALA A 29 5.887 -2.534 5.610 1.00 0.00 H new ATOM 0 HA ALA A 29 8.251 -1.341 6.520 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.060 -3.032 8.307 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.486 -2.283 7.949 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.853 -3.916 7.343 1.00 0.00 H new ATOM 357 N GLY A 30 8.704 -4.316 5.199 1.00 0.00 N ATOM 358 CA GLY A 30 9.589 -5.130 4.404 1.00 0.00 C ATOM 359 C GLY A 30 8.816 -5.464 3.147 1.00 0.00 C ATOM 360 O GLY A 30 7.868 -6.252 3.218 1.00 0.00 O ATOM 0 H GLY A 30 7.783 -4.736 5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.508 -4.594 4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.876 -6.035 4.940 1.00 0.00 H new ATOM 364 N TYR A 31 9.169 -4.846 2.023 1.00 0.00 N ATOM 365 CA TYR A 31 8.400 -4.944 0.788 1.00 0.00 C ATOM 366 C TYR A 31 9.252 -5.324 -0.432 1.00 0.00 C ATOM 367 O TYR A 31 9.074 -4.753 -1.511 1.00 0.00 O ATOM 368 CB TYR A 31 7.723 -3.566 0.647 1.00 0.00 C ATOM 369 CG TYR A 31 8.543 -2.436 0.046 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.952 -2.432 0.097 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.876 -1.488 -0.743 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.684 -1.483 -0.633 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.597 -0.588 -1.543 1.00 0.00 C ATOM 374 CZ TYR A 31 10.011 -0.584 -1.491 1.00 0.00 C ATOM 375 OH TYR A 31 10.722 0.229 -2.314 1.00 0.00 O ATOM 0 H TYR A 31 10.001 -4.261 1.944 1.00 0.00 H new ATOM 0 HA TYR A 31 7.671 -5.753 0.832 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.828 -3.692 0.038 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.393 -3.251 1.637 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.470 -3.162 0.701 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.797 -1.450 -0.735 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.759 -1.440 -0.539 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.076 0.098 -2.195 1.00 0.00 H new ATOM 0 HH TYR A 31 10.493 1.164 -2.128 1.00 0.00 H new ATOM 385 N PRO A 32 10.056 -6.395 -0.380 1.00 0.00 N ATOM 386 CA PRO A 32 11.022 -6.639 -1.441 1.00 0.00 C ATOM 387 C PRO A 32 10.333 -7.153 -2.714 1.00 0.00 C ATOM 388 O PRO A 32 10.812 -6.930 -3.829 1.00 0.00 O ATOM 389 CB PRO A 32 12.027 -7.625 -0.846 1.00 0.00 C ATOM 390 CG PRO A 32 11.257 -8.341 0.259 1.00 0.00 C ATOM 391 CD PRO A 32 10.240 -7.315 0.724 1.00 0.00 C ATOM 0 HA PRO A 32 11.531 -5.731 -1.765 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.386 -8.328 -1.598 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.901 -7.109 -0.449 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.772 -9.243 -0.113 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.916 -8.646 1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.298 -7.795 0.991 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.594 -6.791 1.612 1.00 0.00 H new ATOM 399 N ALA A 33 9.170 -7.782 -2.536 1.00 0.00 N ATOM 400 CA ALA A 33 8.322 -8.381 -3.552 1.00 0.00 C ATOM 401 C ALA A 33 7.066 -7.547 -3.846 1.00 0.00 C ATOM 402 O ALA A 33 6.232 -7.961 -4.650 1.00 0.00 O ATOM 403 CB ALA A 33 7.892 -9.736 -2.995 1.00 0.00 C ATOM 0 H ALA A 33 8.771 -7.891 -1.603 1.00 0.00 H new ATOM 0 HA ALA A 33 8.875 -8.454 -4.488 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.248 -10.239 -3.717 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.774 -10.348 -2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.346 -9.590 -2.063 1.00 0.00 H new ATOM 409 N GLY A 34 6.869 -6.417 -3.163 1.00 0.00 N ATOM 410 CA GLY A 34 5.579 -5.741 -3.119 1.00 0.00 C ATOM 411 C GLY A 34 5.096 -5.283 -4.488 1.00 0.00 C ATOM 412 O GLY A 34 3.897 -5.323 -4.744 1.00 0.00 O ATOM 0 H GLY A 34 7.600 -5.949 -2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.838 -6.413 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.651 -4.877 -2.458 1.00 0.00 H new ATOM 416 N CYS A 35 6.008 -4.912 -5.388 1.00 0.00 N ATOM 417 CA CYS A 35 5.671 -4.522 -6.753 1.00 0.00 C ATOM 418 C CYS A 35 5.052 -5.659 -7.565 1.00 0.00 C ATOM 419 O CYS A 35 4.325 -5.378 -8.519 1.00 0.00 O ATOM 420 CB CYS A 35 6.929 -4.061 -7.478 1.00 0.00 C ATOM 421 SG CYS A 35 7.732 -2.644 -6.680 1.00 0.00 S ATOM 0 H CYS A 35 7.007 -4.874 -5.186 1.00 0.00 H new ATOM 0 HA CYS A 35 4.935 -3.722 -6.672 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.635 -4.889 -7.530 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.673 -3.796 -8.504 1.00 0.00 H new ATOM 426 N SER A 36 5.317 -6.919 -7.215 1.00 0.00 N ATOM 427 CA SER A 36 4.698 -8.075 -7.850 1.00 0.00 C ATOM 428 C SER A 36 3.286 -8.313 -7.296 1.00 0.00 C ATOM 429 O SER A 36 2.440 -8.917 -7.957 1.00 0.00 O ATOM 430 CB SER A 36 5.591 -9.294 -7.596 1.00 0.00 C ATOM 431 OG SER A 36 5.253 -10.418 -8.389 1.00 0.00 O ATOM 0 H SER A 36 5.975 -7.164 -6.475 1.00 0.00 H new ATOM 0 HA SER A 36 4.600 -7.900 -8.921 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.628 -9.021 -7.790 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.526 -9.569 -6.543 1.00 0.00 H new ATOM 0 HG SER A 36 5.859 -11.159 -8.181 1.00 0.00 H new ATOM 437 N ASN A 37 3.025 -7.869 -6.064 1.00 0.00 N ATOM 438 CA ASN A 37 1.746 -8.021 -5.392 1.00 0.00 C ATOM 439 C ASN A 37 0.786 -6.963 -5.917 1.00 0.00 C ATOM 440 O ASN A 37 0.633 -5.936 -5.272 1.00 0.00 O ATOM 441 CB ASN A 37 1.918 -7.936 -3.856 1.00 0.00 C ATOM 442 CG ASN A 37 1.743 -9.308 -3.246 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.632 -10.159 -3.284 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.556 -9.574 -2.731 1.00 0.00 N ATOM 0 H ASN A 37 3.720 -7.382 -5.497 1.00 0.00 H new ATOM 0 HA ASN A 37 1.330 -9.006 -5.605 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.905 -7.542 -3.612 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.187 -7.245 -3.436 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.360 -10.501 -2.354 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.165 -8.852 -2.711 1.00 0.00 H new ATOM 451 N SER A 38 0.089 -7.209 -7.027 1.00 0.00 N ATOM 452 CA SER A 38 -0.825 -6.264 -7.676 1.00 0.00 C ATOM 453 C SER A 38 -1.991 -5.771 -6.783 1.00 0.00 C ATOM 454 O SER A 38 -2.773 -4.919 -7.206 1.00 0.00 O ATOM 455 CB SER A 38 -1.328 -6.882 -8.969 1.00 0.00 C ATOM 456 OG SER A 38 -0.243 -7.299 -9.782 1.00 0.00 O ATOM 0 H SER A 38 0.146 -8.102 -7.517 1.00 0.00 H new ATOM 0 HA SER A 38 -0.256 -5.358 -7.883 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.969 -7.734 -8.745 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.937 -6.158 -9.511 1.00 0.00 H new ATOM 0 HG SER A 38 -0.588 -7.696 -10.609 1.00 0.00 H new ATOM 462 N ASP A 39 -2.154 -6.306 -5.569 1.00 0.00 N ATOM 463 CA ASP A 39 -2.999 -5.757 -4.501 1.00 0.00 C ATOM 464 C ASP A 39 -2.398 -4.478 -3.906 1.00 0.00 C ATOM 465 O ASP A 39 -3.108 -3.549 -3.540 1.00 0.00 O ATOM 466 CB ASP A 39 -3.129 -6.808 -3.391 1.00 0.00 C ATOM 467 CG ASP A 39 -4.076 -6.420 -2.249 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.099 -5.746 -2.501 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.832 -6.899 -1.115 1.00 0.00 O ATOM 0 H ASP A 39 -1.683 -7.167 -5.291 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.972 -5.509 -4.925 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.478 -7.742 -3.832 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.140 -7.002 -2.975 1.00 0.00 H new ATOM 474 N CYS A 40 -1.071 -4.420 -3.829 1.00 0.00 N ATOM 475 CA CYS A 40 -0.253 -3.397 -3.195 1.00 0.00 C ATOM 476 C CYS A 40 0.542 -2.580 -4.206 1.00 0.00 C ATOM 477 O CYS A 40 0.888 -1.443 -3.907 1.00 0.00 O ATOM 478 CB CYS A 40 0.666 -4.084 -2.176 1.00 0.00 C ATOM 479 SG CYS A 40 -0.285 -4.457 -0.686 1.00 0.00 S ATOM 0 H CYS A 40 -0.494 -5.151 -4.245 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.902 -2.683 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.079 -5.000 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.509 -3.437 -1.933 1.00 0.00 H new ATOM 484 N THR A 41 0.806 -3.115 -5.396 1.00 0.00 N ATOM 485 CA THR A 41 1.562 -2.475 -6.454 1.00 0.00 C ATOM 486 C THR A 41 1.077 -1.046 -6.710 1.00 0.00 C ATOM 487 O THR A 41 1.909 -0.141 -6.711 1.00 0.00 O ATOM 488 CB THR A 41 1.402 -3.360 -7.690 1.00 0.00 C ATOM 489 OG1 THR A 41 1.952 -4.634 -7.458 1.00 0.00 O ATOM 490 CG2 THR A 41 1.999 -2.846 -8.984 1.00 0.00 C ATOM 0 H THR A 41 0.482 -4.047 -5.654 1.00 0.00 H new ATOM 0 HA THR A 41 2.613 -2.378 -6.180 1.00 0.00 H new ATOM 0 HB THR A 41 0.322 -3.375 -7.835 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.760 -4.746 -8.002 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.816 -3.567 -9.781 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.538 -1.893 -9.244 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.073 -2.708 -8.860 1.00 0.00 H new ATOM 498 N ALA A 42 -0.231 -0.824 -6.903 1.00 0.00 N ATOM 499 CA ALA A 42 -0.754 0.502 -7.216 1.00 0.00 C ATOM 500 C ALA A 42 -0.376 1.500 -6.124 1.00 0.00 C ATOM 501 O ALA A 42 0.153 2.566 -6.443 1.00 0.00 O ATOM 502 CB ALA A 42 -2.267 0.465 -7.445 1.00 0.00 C ATOM 0 H ALA A 42 -0.943 -1.552 -6.846 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.297 0.835 -8.148 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.625 1.468 -7.676 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.493 -0.201 -8.278 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.762 0.101 -6.545 1.00 0.00 H new ATOM 508 N PHE A 43 -0.598 1.145 -4.853 1.00 0.00 N ATOM 509 CA PHE A 43 -0.191 1.949 -3.706 1.00 0.00 C ATOM 510 C PHE A 43 1.314 2.199 -3.784 1.00 0.00 C ATOM 511 O PHE A 43 1.749 3.349 -3.696 1.00 0.00 O ATOM 512 CB PHE A 43 -0.642 1.281 -2.384 1.00 0.00 C ATOM 513 CG PHE A 43 -0.186 1.928 -1.080 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.187 2.051 -0.811 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.100 2.292 -0.071 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.662 2.554 0.393 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.625 2.731 1.183 1.00 0.00 C ATOM 518 CZ PHE A 43 0.758 2.833 1.412 1.00 0.00 C ATOM 0 H PHE A 43 -1.072 0.280 -4.594 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.684 2.921 -3.725 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.731 1.245 -2.379 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.289 0.250 -2.390 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.897 1.744 -1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.162 2.235 -0.257 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.719 2.726 0.536 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.323 2.988 1.966 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.121 3.130 2.385 1.00 0.00 H new ATOM 528 N LEU A 44 2.137 1.144 -3.854 1.00 0.00 N ATOM 529 CA LEU A 44 3.585 1.299 -3.733 1.00 0.00 C ATOM 530 C LEU A 44 4.172 2.115 -4.884 1.00 0.00 C ATOM 531 O LEU A 44 5.086 2.911 -4.657 1.00 0.00 O ATOM 532 CB LEU A 44 4.259 -0.070 -3.639 1.00 0.00 C ATOM 533 CG LEU A 44 3.802 -0.917 -2.439 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.489 -2.283 -2.520 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.045 -0.262 -1.077 1.00 0.00 C ATOM 0 H LEU A 44 1.824 0.183 -3.993 1.00 0.00 H new ATOM 0 HA LEU A 44 3.782 1.853 -2.815 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.061 -0.624 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.338 0.072 -3.579 1.00 0.00 H new ATOM 0 HG LEU A 44 2.719 -1.020 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.177 -2.898 -1.676 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.210 -2.776 -3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.570 -2.149 -2.490 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.694 -0.925 -0.286 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.111 -0.076 -0.948 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.503 0.682 -1.025 1.00 0.00 H new ATOM 547 N SER A 45 3.603 1.991 -6.080 1.00 0.00 N ATOM 548 CA SER A 45 3.896 2.833 -7.222 1.00 0.00 C ATOM 549 C SER A 45 3.746 4.307 -6.837 1.00 0.00 C ATOM 550 O SER A 45 4.656 5.096 -7.096 1.00 0.00 O ATOM 551 CB SER A 45 3.005 2.402 -8.388 1.00 0.00 C ATOM 552 OG SER A 45 3.506 2.854 -9.630 1.00 0.00 O ATOM 0 H SER A 45 2.903 1.277 -6.281 1.00 0.00 H new ATOM 0 HA SER A 45 4.930 2.716 -7.547 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.927 1.315 -8.402 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.998 2.792 -8.239 1.00 0.00 H new ATOM 0 HG SER A 45 2.911 2.558 -10.350 1.00 0.00 H new ATOM 558 N GLN A 46 2.666 4.665 -6.134 1.00 0.00 N ATOM 559 CA GLN A 46 2.510 6.007 -5.587 1.00 0.00 C ATOM 560 C GLN A 46 3.585 6.311 -4.534 1.00 0.00 C ATOM 561 O GLN A 46 4.330 7.281 -4.691 1.00 0.00 O ATOM 562 CB GLN A 46 1.106 6.264 -5.005 1.00 0.00 C ATOM 563 CG GLN A 46 -0.083 5.816 -5.861 1.00 0.00 C ATOM 564 CD GLN A 46 0.115 5.980 -7.365 1.00 0.00 C ATOM 565 OE1 GLN A 46 0.341 7.078 -7.874 1.00 0.00 O ATOM 566 NE2 GLN A 46 0.072 4.887 -8.108 1.00 0.00 N ATOM 0 H GLN A 46 1.887 4.038 -5.933 1.00 0.00 H new ATOM 0 HA GLN A 46 2.637 6.687 -6.429 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.040 5.761 -4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.006 7.333 -4.815 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.292 4.768 -5.648 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.964 6.384 -5.560 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -0.116 3.983 -7.675 1.00 0.00 H new ATOM 0 HE22 GLN A 46 0.227 4.948 -9.114 1.00 0.00 H new ATOM 575 N CYS A 47 3.630 5.537 -3.443 1.00 0.00 N ATOM 576 CA CYS A 47 4.250 5.970 -2.186 1.00 0.00 C ATOM 577 C CYS A 47 5.749 5.672 -2.081 1.00 0.00 C ATOM 578 O CYS A 47 6.423 6.191 -1.189 1.00 0.00 O ATOM 579 CB CYS A 47 3.507 5.350 -0.998 1.00 0.00 C ATOM 580 SG CYS A 47 3.496 6.445 0.445 1.00 0.00 S ATOM 0 H CYS A 47 3.239 4.596 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 47 4.164 7.056 -2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.481 5.125 -1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.977 4.404 -0.731 1.00 0.00 H new ATOM 585 N TYR A 48 6.287 4.832 -2.960 1.00 0.00 N ATOM 586 CA TYR A 48 7.717 4.554 -3.086 1.00 0.00 C ATOM 587 C TYR A 48 8.254 5.045 -4.435 1.00 0.00 C ATOM 588 O TYR A 48 9.464 5.216 -4.592 1.00 0.00 O ATOM 589 CB TYR A 48 7.961 3.055 -2.919 1.00 0.00 C ATOM 590 CG TYR A 48 7.936 2.594 -1.477 1.00 0.00 C ATOM 591 CD1 TYR A 48 6.742 2.136 -0.899 1.00 0.00 C ATOM 592 CD2 TYR A 48 9.129 2.525 -0.739 1.00 0.00 C ATOM 593 CE1 TYR A 48 6.760 1.582 0.392 1.00 0.00 C ATOM 594 CE2 TYR A 48 9.143 2.007 0.566 1.00 0.00 C ATOM 595 CZ TYR A 48 7.954 1.525 1.141 1.00 0.00 C ATOM 596 OH TYR A 48 7.953 1.018 2.403 1.00 0.00 O ATOM 0 H TYR A 48 5.722 4.307 -3.628 1.00 0.00 H new ATOM 0 HA TYR A 48 8.252 5.092 -2.303 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.204 2.507 -3.480 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.927 2.802 -3.356 1.00 0.00 H new ATOM 0 HD1 TYR A 48 5.813 2.209 -1.445 1.00 0.00 H new ATOM 0 HD2 TYR A 48 10.049 2.876 -1.182 1.00 0.00 H new ATOM 0 HE1 TYR A 48 5.846 1.194 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 48 10.065 1.979 1.127 1.00 0.00 H new ATOM 0 HH TYR A 48 8.036 0.042 2.364 1.00 0.00 H new ATOM 606 N GLY A 49 7.366 5.261 -5.407 1.00 0.00 N ATOM 607 CA GLY A 49 7.717 5.438 -6.808 1.00 0.00 C ATOM 608 C GLY A 49 7.658 4.109 -7.559 1.00 0.00 C ATOM 609 O GLY A 49 7.804 4.085 -8.782 1.00 0.00 O ATOM 0 H GLY A 49 6.363 5.318 -5.233 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.035 6.152 -7.270 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.719 5.859 -6.885 1.00 0.00 H new ATOM 613 N GLY A 50 7.411 3.008 -6.847 1.00 0.00 N ATOM 614 CA GLY A 50 7.722 1.662 -7.281 1.00 0.00 C ATOM 615 C GLY A 50 9.100 1.306 -6.731 1.00 0.00 C ATOM 616 O GLY A 50 10.018 2.131 -6.759 1.00 0.00 O ATOM 0 H GLY A 50 6.975 3.039 -5.925 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.972 0.960 -6.918 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.716 1.600 -8.369 1.00 0.00 H new ATOM 620 N CYS A 51 9.220 0.091 -6.195 1.00 0.00 N ATOM 621 CA CYS A 51 10.497 -0.523 -5.886 1.00 0.00 C ATOM 622 C CYS A 51 11.327 -0.716 -7.145 1.00 0.00 C ATOM 623 O CYS A 51 12.543 -0.945 -6.974 1.00 0.00 O ATOM 624 CB CYS A 51 10.310 -1.874 -5.185 1.00 0.00 C ATOM 625 SG CYS A 51 9.605 -3.247 -6.158 1.00 0.00 S ATOM 626 OXT CYS A 51 10.739 -0.770 -8.248 1.00 0.00 O ATOM 0 H CYS A 51 8.419 -0.496 -5.963 1.00 0.00 H new ATOM 0 HA CYS A 51 11.024 0.152 -5.212 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.282 -2.194 -4.810 1.00 0.00 H new ATOM 0 HB3 CYS A 51 9.670 -1.715 -4.317 1.00 0.00 H new TER 631 CYS A 51