USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 277 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 5 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.27) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00648 K(o=-0.0065,f=-0.81) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 31 TYR OH : rot -103:sc= 1.68 USER MOD Single : A 36 SER OG : rot -90:sc= 1.16 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= 0.899 USER MOD Single : A 45 SER OG : rot 84:sc= 0.103 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 2 -7.229 -6.298 0.357 1.00 0.00 N ATOM 11 CA GLU A 2 -7.499 -5.360 1.449 1.00 0.00 C ATOM 12 C GLU A 2 -6.948 -3.964 1.152 1.00 0.00 C ATOM 13 O GLU A 2 -7.587 -2.963 1.500 1.00 0.00 O ATOM 14 CB GLU A 2 -7.044 -5.852 2.830 1.00 0.00 C ATOM 15 CG GLU A 2 -5.634 -6.447 2.872 1.00 0.00 C ATOM 16 CD GLU A 2 -5.193 -6.892 4.278 1.00 0.00 C ATOM 17 OE1 GLU A 2 -5.849 -6.511 5.272 1.00 0.00 O ATOM 18 OE2 GLU A 2 -4.149 -7.573 4.422 1.00 0.00 O ATOM 0 HA GLU A 2 -8.586 -5.297 1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.091 -5.018 3.530 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.750 -6.604 3.182 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.590 -7.303 2.199 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.926 -5.709 2.495 1.00 0.00 H new ATOM 25 N CYS A 3 -5.770 -3.897 0.521 1.00 0.00 N ATOM 26 CA CYS A 3 -5.133 -2.642 0.154 1.00 0.00 C ATOM 27 C CYS A 3 -5.978 -1.959 -0.938 1.00 0.00 C ATOM 28 O CYS A 3 -6.332 -0.786 -0.802 1.00 0.00 O ATOM 29 CB CYS A 3 -3.697 -2.903 -0.297 1.00 0.00 C ATOM 30 SG CYS A 3 -2.817 -1.381 -0.728 1.00 0.00 S ATOM 0 H CYS A 3 -5.234 -4.722 0.252 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.080 -1.970 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.158 -3.418 0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.706 -3.570 -1.159 1.00 0.00 H new ATOM 35 N GLU A 4 -6.384 -2.690 -1.983 1.00 0.00 N ATOM 36 CA GLU A 4 -7.243 -2.159 -3.040 1.00 0.00 C ATOM 37 C GLU A 4 -8.579 -1.651 -2.503 1.00 0.00 C ATOM 38 O GLU A 4 -9.109 -0.681 -3.046 1.00 0.00 O ATOM 39 CB GLU A 4 -7.515 -3.216 -4.115 1.00 0.00 C ATOM 40 CG GLU A 4 -6.359 -3.306 -5.109 1.00 0.00 C ATOM 41 CD GLU A 4 -6.500 -4.461 -6.103 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.770 -5.612 -5.691 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.309 -4.209 -7.320 1.00 0.00 O ATOM 0 H GLU A 4 -6.124 -3.667 -2.117 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.701 -1.319 -3.475 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.668 -4.187 -3.643 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.435 -2.970 -4.645 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.290 -2.368 -5.660 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.425 -3.422 -4.559 1.00 0.00 H new ATOM 50 N GLN A 5 -9.136 -2.261 -1.452 1.00 0.00 N ATOM 51 CA GLN A 5 -10.382 -1.777 -0.867 1.00 0.00 C ATOM 52 C GLN A 5 -10.181 -0.439 -0.145 1.00 0.00 C ATOM 53 O GLN A 5 -11.149 0.296 0.049 1.00 0.00 O ATOM 54 CB GLN A 5 -10.987 -2.847 0.054 1.00 0.00 C ATOM 55 CG GLN A 5 -12.505 -2.689 0.248 1.00 0.00 C ATOM 56 CD GLN A 5 -13.267 -2.932 -1.057 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.236 -4.034 -1.598 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.951 -1.943 -1.597 1.00 0.00 N ATOM 0 H GLN A 5 -8.744 -3.084 -0.995 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.093 -1.590 -1.672 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.781 -3.834 -0.361 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.496 -2.801 1.026 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.850 -3.390 1.008 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.723 -1.687 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.973 -1.030 -1.143 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.459 -2.091 -2.469 1.00 0.00 H new ATOM 67 N CYS A 6 -8.953 -0.097 0.249 1.00 0.00 N ATOM 68 CA CYS A 6 -8.619 1.221 0.770 1.00 0.00 C ATOM 69 C CYS A 6 -8.595 2.226 -0.371 1.00 0.00 C ATOM 70 O CYS A 6 -9.291 3.231 -0.322 1.00 0.00 O ATOM 71 CB CYS A 6 -7.283 1.160 1.498 1.00 0.00 C ATOM 72 SG CYS A 6 -7.026 2.583 2.577 1.00 0.00 S ATOM 0 H CYS A 6 -8.159 -0.736 0.213 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.374 1.544 1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.235 0.245 2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.476 1.110 0.767 1.00 0.00 H new ATOM 77 N PHE A 7 -7.879 1.901 -1.448 1.00 0.00 N ATOM 78 CA PHE A 7 -7.859 2.706 -2.663 1.00 0.00 C ATOM 79 C PHE A 7 -9.265 2.962 -3.213 1.00 0.00 C ATOM 80 O PHE A 7 -9.551 4.040 -3.740 1.00 0.00 O ATOM 81 CB PHE A 7 -7.011 1.984 -3.713 1.00 0.00 C ATOM 82 CG PHE A 7 -5.742 2.734 -4.003 1.00 0.00 C ATOM 83 CD1 PHE A 7 -5.749 3.785 -4.936 1.00 0.00 C ATOM 84 CD2 PHE A 7 -4.581 2.443 -3.271 1.00 0.00 C ATOM 85 CE1 PHE A 7 -4.585 4.532 -5.163 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.432 3.215 -3.486 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.419 4.247 -4.437 1.00 0.00 C ATOM 0 H PHE A 7 -7.294 1.067 -1.499 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.430 3.679 -2.423 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.770 0.981 -3.361 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.586 1.870 -4.632 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.653 4.018 -5.479 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.573 1.636 -2.553 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.586 5.326 -5.896 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.541 3.013 -2.910 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.518 4.817 -4.609 1.00 0.00 H new ATOM 97 N SER A 8 -10.146 1.970 -3.082 1.00 0.00 N ATOM 98 CA SER A 8 -11.546 2.056 -3.456 1.00 0.00 C ATOM 99 C SER A 8 -12.242 3.198 -2.720 1.00 0.00 C ATOM 100 O SER A 8 -13.154 3.803 -3.278 1.00 0.00 O ATOM 101 CB SER A 8 -12.227 0.718 -3.141 1.00 0.00 C ATOM 102 OG SER A 8 -12.917 0.223 -4.266 1.00 0.00 O ATOM 0 H SER A 8 -9.891 1.059 -2.700 1.00 0.00 H new ATOM 0 HA SER A 8 -11.619 2.263 -4.524 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.479 -0.008 -2.821 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.922 0.847 -2.312 1.00 0.00 H new ATOM 0 HG SER A 8 -13.341 -0.631 -4.040 1.00 0.00 H new ATOM 108 N ASP A 9 -11.812 3.539 -1.502 1.00 0.00 N ATOM 109 CA ASP A 9 -12.393 4.650 -0.755 1.00 0.00 C ATOM 110 C ASP A 9 -11.503 5.897 -0.824 1.00 0.00 C ATOM 111 O ASP A 9 -11.599 6.784 0.023 1.00 0.00 O ATOM 112 CB ASP A 9 -12.620 4.194 0.694 1.00 0.00 C ATOM 113 CG ASP A 9 -14.049 4.502 1.128 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.326 5.611 1.629 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.885 3.578 0.994 1.00 0.00 O ATOM 0 H ASP A 9 -11.059 3.056 -1.013 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.348 4.932 -1.199 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.429 3.124 0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.915 4.698 1.356 1.00 0.00 H new ATOM 120 N GLY A 10 -10.846 6.100 -1.970 1.00 0.00 N ATOM 121 CA GLY A 10 -10.219 7.356 -2.357 1.00 0.00 C ATOM 122 C GLY A 10 -8.877 7.658 -1.688 1.00 0.00 C ATOM 123 O GLY A 10 -8.442 8.809 -1.778 1.00 0.00 O ATOM 0 H GLY A 10 -10.736 5.368 -2.672 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.073 7.351 -3.437 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.908 8.170 -2.132 1.00 0.00 H new ATOM 127 N GLY A 11 -8.233 6.696 -1.024 1.00 0.00 N ATOM 128 CA GLY A 11 -6.899 6.878 -0.466 1.00 0.00 C ATOM 129 C GLY A 11 -5.809 6.729 -1.529 1.00 0.00 C ATOM 130 O GLY A 11 -6.059 6.183 -2.601 1.00 0.00 O ATOM 0 H GLY A 11 -8.626 5.769 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.828 7.865 -0.010 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.735 6.148 0.327 1.00 0.00 H new ATOM 134 N ASP A 12 -4.596 7.200 -1.213 1.00 0.00 N ATOM 135 CA ASP A 12 -3.412 7.129 -2.085 1.00 0.00 C ATOM 136 C ASP A 12 -2.308 6.356 -1.354 1.00 0.00 C ATOM 137 O ASP A 12 -2.074 5.184 -1.619 1.00 0.00 O ATOM 138 CB ASP A 12 -2.888 8.518 -2.528 1.00 0.00 C ATOM 139 CG ASP A 12 -2.960 9.651 -1.496 1.00 0.00 C ATOM 140 OD1 ASP A 12 -3.000 9.392 -0.266 1.00 0.00 O ATOM 141 OD2 ASP A 12 -2.930 10.834 -1.899 1.00 0.00 O ATOM 0 H ASP A 12 -4.404 7.654 -0.320 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.709 6.615 -2.999 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.848 8.406 -2.836 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.450 8.827 -3.410 1.00 0.00 H new ATOM 146 N CYS A 13 -1.632 6.992 -0.398 1.00 0.00 N ATOM 147 CA CYS A 13 -0.722 6.372 0.559 1.00 0.00 C ATOM 148 C CYS A 13 -0.856 7.053 1.923 1.00 0.00 C ATOM 149 O CYS A 13 -0.649 6.404 2.956 1.00 0.00 O ATOM 150 CB CYS A 13 0.732 6.416 0.061 1.00 0.00 C ATOM 151 SG CYS A 13 1.893 5.479 1.102 1.00 0.00 S ATOM 0 H CYS A 13 -1.709 8.000 -0.265 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.996 5.322 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.770 6.023 -0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.059 7.455 0.013 1.00 0.00 H new ATOM 156 N THR A 14 -1.258 8.327 1.944 1.00 0.00 N ATOM 157 CA THR A 14 -1.570 9.075 3.148 1.00 0.00 C ATOM 158 C THR A 14 -2.672 8.314 3.891 1.00 0.00 C ATOM 159 O THR A 14 -2.485 7.868 5.026 1.00 0.00 O ATOM 160 CB THR A 14 -1.985 10.508 2.740 1.00 0.00 C ATOM 161 OG1 THR A 14 -1.010 11.074 1.880 1.00 0.00 O ATOM 162 CG2 THR A 14 -2.133 11.442 3.940 1.00 0.00 C ATOM 0 H THR A 14 -1.376 8.876 1.093 1.00 0.00 H new ATOM 0 HA THR A 14 -0.717 9.170 3.820 1.00 0.00 H new ATOM 0 HB THR A 14 -2.950 10.414 2.243 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.284 11.980 1.627 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.425 12.434 3.595 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.897 11.052 4.613 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.182 11.508 4.469 1.00 0.00 H new ATOM 170 N THR A 15 -3.805 8.083 3.234 1.00 0.00 N ATOM 171 CA THR A 15 -5.040 7.711 3.877 1.00 0.00 C ATOM 172 C THR A 15 -5.236 6.180 3.841 1.00 0.00 C ATOM 173 O THR A 15 -6.358 5.693 3.914 1.00 0.00 O ATOM 174 CB THR A 15 -6.010 8.520 2.984 1.00 0.00 C ATOM 175 OG1 THR A 15 -5.644 9.895 3.041 1.00 0.00 O ATOM 176 CG2 THR A 15 -7.481 8.502 3.293 1.00 0.00 C ATOM 0 H THR A 15 -3.881 8.153 2.219 1.00 0.00 H new ATOM 0 HA THR A 15 -5.145 7.925 4.941 1.00 0.00 H new ATOM 0 HB THR A 15 -5.900 8.017 2.023 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.251 10.419 2.477 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.012 9.120 2.570 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.852 7.479 3.237 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.647 8.894 4.297 1.00 0.00 H new ATOM 184 N CYS A 16 -4.149 5.398 3.948 1.00 0.00 N ATOM 185 CA CYS A 16 -4.165 3.930 3.839 1.00 0.00 C ATOM 186 C CYS A 16 -2.964 3.264 4.510 1.00 0.00 C ATOM 187 O CYS A 16 -2.986 2.047 4.675 1.00 0.00 O ATOM 188 CB CYS A 16 -4.191 3.519 2.354 1.00 0.00 C ATOM 189 SG CYS A 16 -5.768 3.769 1.507 1.00 0.00 S ATOM 0 H CYS A 16 -3.217 5.776 4.116 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.062 3.591 4.357 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.421 4.081 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.922 2.465 2.282 1.00 0.00 H new ATOM 194 N PHE A 17 -1.917 3.989 4.918 1.00 0.00 N ATOM 195 CA PHE A 17 -0.880 3.360 5.734 1.00 0.00 C ATOM 196 C PHE A 17 -1.295 3.314 7.211 1.00 0.00 C ATOM 197 O PHE A 17 -0.976 2.351 7.910 1.00 0.00 O ATOM 198 CB PHE A 17 0.454 4.082 5.531 1.00 0.00 C ATOM 199 CG PHE A 17 1.609 3.415 6.248 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.816 2.031 6.117 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.440 4.156 7.102 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.798 1.377 6.883 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.429 3.509 7.860 1.00 0.00 C ATOM 204 CZ PHE A 17 3.612 2.119 7.750 1.00 0.00 C ATOM 0 H PHE A 17 -1.769 4.976 4.705 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.752 2.326 5.412 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.675 4.129 4.465 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.361 5.109 5.883 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.215 1.464 5.421 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.319 5.227 7.176 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.924 0.307 6.803 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.052 4.082 8.531 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.377 1.625 8.331 1.00 0.00 H new ATOM 214 N ASN A 18 -2.049 4.318 7.674 1.00 0.00 N ATOM 215 CA ASN A 18 -2.511 4.502 9.055 1.00 0.00 C ATOM 216 C ASN A 18 -1.367 4.361 10.073 1.00 0.00 C ATOM 217 O ASN A 18 -1.477 3.688 11.100 1.00 0.00 O ATOM 218 CB ASN A 18 -3.655 3.530 9.338 1.00 0.00 C ATOM 219 CG ASN A 18 -4.631 4.052 10.382 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.341 4.985 11.124 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.838 3.520 10.400 1.00 0.00 N ATOM 0 H ASN A 18 -2.371 5.066 7.060 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.881 5.521 9.167 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.194 3.331 8.412 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.242 2.580 9.677 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.546 3.884 11.037 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.063 2.745 9.777 1.00 0.00 H new ATOM 228 N ASN A 19 -0.211 4.898 9.705 1.00 0.00 N ATOM 229 CA ASN A 19 1.100 4.630 10.262 1.00 0.00 C ATOM 230 C ASN A 19 1.311 3.199 10.767 1.00 0.00 C ATOM 231 O ASN A 19 1.640 2.970 11.928 1.00 0.00 O ATOM 232 CB ASN A 19 1.558 5.728 11.230 1.00 0.00 C ATOM 233 CG ASN A 19 3.081 5.749 11.273 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.716 6.122 10.289 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.697 5.351 12.372 1.00 0.00 N ATOM 0 H ASN A 19 -0.167 5.584 8.951 1.00 0.00 H new ATOM 0 HA ASN A 19 1.786 4.679 9.417 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.177 6.697 10.907 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.156 5.543 12.226 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.716 5.350 12.414 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.153 5.045 13.179 1.00 0.00 H new ATOM 242 N GLY A 20 1.142 2.222 9.873 1.00 0.00 N ATOM 243 CA GLY A 20 1.467 0.826 10.110 1.00 0.00 C ATOM 244 C GLY A 20 0.304 0.014 10.672 1.00 0.00 C ATOM 245 O GLY A 20 0.485 -1.155 10.991 1.00 0.00 O ATOM 0 H GLY A 20 0.765 2.392 8.941 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.795 0.374 9.174 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.307 0.770 10.803 1.00 0.00 H new ATOM 249 N THR A 21 -0.897 0.582 10.766 1.00 0.00 N ATOM 250 CA THR A 21 -2.109 -0.071 11.242 1.00 0.00 C ATOM 251 C THR A 21 -3.105 -0.255 10.073 1.00 0.00 C ATOM 252 O THR A 21 -4.151 -0.869 10.250 1.00 0.00 O ATOM 253 CB THR A 21 -2.607 0.799 12.403 1.00 0.00 C ATOM 254 OG1 THR A 21 -2.005 0.505 13.658 1.00 0.00 O ATOM 255 CG2 THR A 21 -4.102 0.930 12.608 1.00 0.00 C ATOM 0 H THR A 21 -1.056 1.554 10.500 1.00 0.00 H new ATOM 0 HA THR A 21 -1.955 -1.085 11.610 1.00 0.00 H new ATOM 0 HB THR A 21 -2.270 1.768 12.036 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.372 1.101 14.344 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.297 1.575 13.465 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.555 1.364 11.717 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.532 -0.055 12.790 1.00 0.00 H new ATOM 263 N GLY A 22 -2.818 0.275 8.877 1.00 0.00 N ATOM 264 CA GLY A 22 -3.742 0.286 7.749 1.00 0.00 C ATOM 265 C GLY A 22 -3.813 -1.065 7.031 1.00 0.00 C ATOM 266 O GLY A 22 -3.074 -1.991 7.375 1.00 0.00 O ATOM 0 H GLY A 22 -1.921 0.714 8.669 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.737 0.558 8.102 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.434 1.054 7.040 1.00 0.00 H new ATOM 270 N PRO A 23 -4.666 -1.189 6.004 1.00 0.00 N ATOM 271 CA PRO A 23 -4.788 -2.417 5.225 1.00 0.00 C ATOM 272 C PRO A 23 -3.537 -2.603 4.362 1.00 0.00 C ATOM 273 O PRO A 23 -2.887 -3.648 4.372 1.00 0.00 O ATOM 274 CB PRO A 23 -6.032 -2.214 4.362 1.00 0.00 C ATOM 275 CG PRO A 23 -6.119 -0.699 4.179 1.00 0.00 C ATOM 276 CD PRO A 23 -5.425 -0.101 5.396 1.00 0.00 C ATOM 0 HA PRO A 23 -4.878 -3.308 5.846 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.940 -2.726 3.404 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.924 -2.608 4.850 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.631 -0.387 3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.156 -0.370 4.118 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.767 0.719 5.106 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.152 0.307 6.098 1.00 0.00 H new ATOM 284 N CYS A 24 -3.161 -1.543 3.649 1.00 0.00 N ATOM 285 CA CYS A 24 -1.953 -1.409 2.868 1.00 0.00 C ATOM 286 C CYS A 24 -0.717 -1.241 3.780 1.00 0.00 C ATOM 287 O CYS A 24 0.236 -0.607 3.348 1.00 0.00 O ATOM 288 CB CYS A 24 -2.113 -0.173 1.965 1.00 0.00 C ATOM 289 SG CYS A 24 -3.404 -0.070 0.715 1.00 0.00 S ATOM 0 H CYS A 24 -3.738 -0.703 3.605 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.799 -2.308 2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.245 0.684 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.163 -0.035 1.449 1.00 0.00 H new ATOM 294 N ALA A 25 -0.705 -1.705 5.042 1.00 0.00 N ATOM 295 CA ALA A 25 0.429 -1.466 5.943 1.00 0.00 C ATOM 296 C ALA A 25 1.570 -2.455 5.723 1.00 0.00 C ATOM 297 O ALA A 25 2.730 -2.044 5.654 1.00 0.00 O ATOM 298 CB ALA A 25 0.000 -1.464 7.408 1.00 0.00 C ATOM 0 H ALA A 25 -1.465 -2.244 5.457 1.00 0.00 H new ATOM 0 HA ALA A 25 0.804 -0.473 5.696 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.869 -1.284 8.041 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.737 -0.677 7.570 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.439 -2.429 7.660 1.00 0.00 H new ATOM 304 N ASN A 26 1.267 -3.748 5.590 1.00 0.00 N ATOM 305 CA ASN A 26 2.310 -4.742 5.335 1.00 0.00 C ATOM 306 C ASN A 26 2.934 -4.567 3.944 1.00 0.00 C ATOM 307 O ASN A 26 4.020 -5.091 3.709 1.00 0.00 O ATOM 308 CB ASN A 26 1.781 -6.167 5.538 1.00 0.00 C ATOM 309 CG ASN A 26 1.699 -6.534 7.010 1.00 0.00 C ATOM 310 OD1 ASN A 26 2.707 -6.522 7.718 1.00 0.00 O ATOM 311 ND2 ASN A 26 0.514 -6.839 7.511 1.00 0.00 N ATOM 0 H ASN A 26 0.322 -4.127 5.654 1.00 0.00 H new ATOM 0 HA ASN A 26 3.102 -4.577 6.065 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.793 -6.256 5.086 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.432 -6.873 5.023 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.423 -7.070 8.500 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.309 -6.843 6.908 1.00 0.00 H new ATOM 318 N CYS A 27 2.316 -3.776 3.054 1.00 0.00 N ATOM 319 CA CYS A 27 2.928 -3.379 1.790 1.00 0.00 C ATOM 320 C CYS A 27 4.227 -2.568 1.983 1.00 0.00 C ATOM 321 O CYS A 27 4.887 -2.315 0.985 1.00 0.00 O ATOM 322 CB CYS A 27 1.952 -2.583 0.896 1.00 0.00 C ATOM 323 SG CYS A 27 0.299 -3.257 0.556 1.00 0.00 S ATOM 0 H CYS A 27 1.380 -3.397 3.196 1.00 0.00 H new ATOM 0 HA CYS A 27 3.183 -4.313 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.817 -1.602 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.444 -2.424 -0.064 1.00 0.00 H new ATOM 328 N LEU A 28 4.578 -2.081 3.188 1.00 0.00 N ATOM 329 CA LEU A 28 5.695 -1.164 3.410 1.00 0.00 C ATOM 330 C LEU A 28 6.863 -1.845 4.114 1.00 0.00 C ATOM 331 O LEU A 28 7.992 -1.799 3.635 1.00 0.00 O ATOM 332 CB LEU A 28 5.231 -0.016 4.318 1.00 0.00 C ATOM 333 CG LEU A 28 4.241 0.989 3.740 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.814 1.924 2.691 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.989 0.378 3.152 1.00 0.00 C ATOM 0 H LEU A 28 4.080 -2.322 4.045 1.00 0.00 H new ATOM 0 HA LEU A 28 6.020 -0.810 2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.782 -0.454 5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.115 0.533 4.643 1.00 0.00 H new ATOM 0 HG LEU A 28 3.987 1.559 4.634 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.034 2.600 2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.628 2.504 3.126 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.192 1.341 1.851 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.345 1.168 2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.260 -0.298 2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.458 -0.177 3.925 1.00 0.00 H new ATOM 347 N ALA A 29 6.609 -2.370 5.319 1.00 0.00 N ATOM 348 CA ALA A 29 7.652 -2.662 6.296 1.00 0.00 C ATOM 349 C ALA A 29 8.629 -3.696 5.742 1.00 0.00 C ATOM 350 O ALA A 29 9.831 -3.438 5.644 1.00 0.00 O ATOM 351 CB ALA A 29 7.005 -3.123 7.607 1.00 0.00 C ATOM 0 H ALA A 29 5.669 -2.603 5.640 1.00 0.00 H new ATOM 0 HA ALA A 29 8.228 -1.760 6.502 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.782 -3.342 8.339 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.357 -2.334 7.990 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.414 -4.021 7.425 1.00 0.00 H new ATOM 357 N GLY A 30 8.094 -4.843 5.332 1.00 0.00 N ATOM 358 CA GLY A 30 8.793 -5.818 4.527 1.00 0.00 C ATOM 359 C GLY A 30 8.161 -5.780 3.153 1.00 0.00 C ATOM 360 O GLY A 30 7.128 -6.423 2.953 1.00 0.00 O ATOM 0 H GLY A 30 7.139 -5.119 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.856 -5.583 4.471 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.709 -6.813 4.964 1.00 0.00 H new ATOM 364 N TYR A 31 8.740 -5.017 2.219 1.00 0.00 N ATOM 365 CA TYR A 31 8.221 -4.991 0.857 1.00 0.00 C ATOM 366 C TYR A 31 9.284 -5.237 -0.225 1.00 0.00 C ATOM 367 O TYR A 31 9.222 -4.627 -1.299 1.00 0.00 O ATOM 368 CB TYR A 31 7.551 -3.611 0.711 1.00 0.00 C ATOM 369 CG TYR A 31 8.415 -2.470 0.197 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.786 -2.374 0.496 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.810 -1.504 -0.611 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.546 -1.318 -0.041 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.548 -0.439 -1.147 1.00 0.00 C ATOM 374 CZ TYR A 31 9.928 -0.339 -0.853 1.00 0.00 C ATOM 375 OH TYR A 31 10.664 0.696 -1.345 1.00 0.00 O ATOM 0 H TYR A 31 9.552 -4.422 2.381 1.00 0.00 H new ATOM 0 HA TYR A 31 7.520 -5.811 0.702 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.699 -3.718 0.040 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.155 -3.323 1.685 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.254 -3.108 1.135 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.754 -1.579 -0.827 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.604 -1.255 0.168 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.069 0.296 -1.777 1.00 0.00 H new ATOM 0 HH TYR A 31 10.473 1.507 -0.829 1.00 0.00 H new ATOM 385 N PRO A 32 10.109 -6.290 -0.139 1.00 0.00 N ATOM 386 CA PRO A 32 11.179 -6.450 -1.113 1.00 0.00 C ATOM 387 C PRO A 32 10.615 -6.919 -2.462 1.00 0.00 C ATOM 388 O PRO A 32 11.216 -6.701 -3.517 1.00 0.00 O ATOM 389 CB PRO A 32 12.154 -7.447 -0.488 1.00 0.00 C ATOM 390 CG PRO A 32 11.323 -8.225 0.530 1.00 0.00 C ATOM 391 CD PRO A 32 10.227 -7.253 0.939 1.00 0.00 C ATOM 0 HA PRO A 32 11.692 -5.514 -1.333 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.578 -8.111 -1.242 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.989 -6.936 -0.008 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.907 -9.133 0.094 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.925 -8.529 1.386 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.284 -7.776 1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.478 -6.757 1.877 1.00 0.00 H new ATOM 399 N ALA A 33 9.407 -7.488 -2.430 1.00 0.00 N ATOM 400 CA ALA A 33 8.663 -8.030 -3.548 1.00 0.00 C ATOM 401 C ALA A 33 7.356 -7.269 -3.804 1.00 0.00 C ATOM 402 O ALA A 33 6.577 -7.694 -4.654 1.00 0.00 O ATOM 403 CB ALA A 33 8.367 -9.489 -3.212 1.00 0.00 C ATOM 0 H ALA A 33 8.894 -7.584 -1.553 1.00 0.00 H new ATOM 0 HA ALA A 33 9.252 -7.935 -4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.805 -9.944 -4.028 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.304 -10.028 -3.073 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.780 -9.539 -2.295 1.00 0.00 H new ATOM 409 N GLY A 34 7.038 -6.214 -3.047 1.00 0.00 N ATOM 410 CA GLY A 34 5.683 -5.662 -3.035 1.00 0.00 C ATOM 411 C GLY A 34 5.216 -5.153 -4.401 1.00 0.00 C ATOM 412 O GLY A 34 4.026 -5.237 -4.680 1.00 0.00 O ATOM 0 H GLY A 34 7.697 -5.729 -2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.991 -6.428 -2.686 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.640 -4.843 -2.317 1.00 0.00 H new ATOM 416 N CYS A 35 6.124 -4.717 -5.283 1.00 0.00 N ATOM 417 CA CYS A 35 5.792 -4.325 -6.655 1.00 0.00 C ATOM 418 C CYS A 35 5.138 -5.444 -7.470 1.00 0.00 C ATOM 419 O CYS A 35 4.437 -5.161 -8.445 1.00 0.00 O ATOM 420 CB CYS A 35 7.058 -3.889 -7.396 1.00 0.00 C ATOM 421 SG CYS A 35 7.902 -2.506 -6.602 1.00 0.00 S ATOM 0 H CYS A 35 7.116 -4.626 -5.062 1.00 0.00 H new ATOM 0 HA CYS A 35 5.075 -3.509 -6.563 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.742 -4.735 -7.462 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.796 -3.610 -8.417 1.00 0.00 H new ATOM 426 N SER A 36 5.372 -6.712 -7.127 1.00 0.00 N ATOM 427 CA SER A 36 4.754 -7.842 -7.793 1.00 0.00 C ATOM 428 C SER A 36 3.315 -8.067 -7.332 1.00 0.00 C ATOM 429 O SER A 36 2.512 -8.696 -8.023 1.00 0.00 O ATOM 430 CB SER A 36 5.611 -9.066 -7.495 1.00 0.00 C ATOM 431 OG SER A 36 5.543 -9.510 -6.147 1.00 0.00 O ATOM 0 H SER A 36 6.003 -6.978 -6.371 1.00 0.00 H new ATOM 0 HA SER A 36 4.702 -7.650 -8.865 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.302 -9.880 -8.150 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.649 -8.837 -7.739 1.00 0.00 H new ATOM 0 HG SER A 36 6.236 -9.061 -5.619 1.00 0.00 H new ATOM 437 N ASN A 37 3.002 -7.591 -6.129 1.00 0.00 N ATOM 438 CA ASN A 37 1.741 -7.805 -5.451 1.00 0.00 C ATOM 439 C ASN A 37 0.768 -6.731 -5.905 1.00 0.00 C ATOM 440 O ASN A 37 0.675 -5.721 -5.227 1.00 0.00 O ATOM 441 CB ASN A 37 1.955 -7.832 -3.918 1.00 0.00 C ATOM 442 CG ASN A 37 1.622 -9.213 -3.392 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.451 -10.127 -3.379 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.386 -9.414 -2.980 1.00 0.00 N ATOM 0 H ASN A 37 3.651 -7.024 -5.584 1.00 0.00 H new ATOM 0 HA ASN A 37 1.314 -8.774 -5.709 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.988 -7.578 -3.679 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.323 -7.085 -3.438 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.104 -10.335 -2.644 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.288 -8.649 -2.997 1.00 0.00 H new ATOM 451 N SER A 38 0.051 -6.927 -7.018 1.00 0.00 N ATOM 452 CA SER A 38 -0.819 -5.929 -7.647 1.00 0.00 C ATOM 453 C SER A 38 -1.774 -5.249 -6.637 1.00 0.00 C ATOM 454 O SER A 38 -2.077 -4.067 -6.794 1.00 0.00 O ATOM 455 CB SER A 38 -1.540 -6.596 -8.829 1.00 0.00 C ATOM 456 OG SER A 38 -2.340 -5.690 -9.567 1.00 0.00 O ATOM 0 H SER A 38 0.062 -7.814 -7.521 1.00 0.00 H new ATOM 0 HA SER A 38 -0.217 -5.104 -8.029 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.801 -7.045 -9.493 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.167 -7.406 -8.456 1.00 0.00 H new ATOM 0 HG SER A 38 -2.774 -6.164 -10.307 1.00 0.00 H new ATOM 462 N ASP A 39 -2.200 -5.946 -5.571 1.00 0.00 N ATOM 463 CA ASP A 39 -3.028 -5.368 -4.497 1.00 0.00 C ATOM 464 C ASP A 39 -2.311 -4.215 -3.778 1.00 0.00 C ATOM 465 O ASP A 39 -2.949 -3.239 -3.395 1.00 0.00 O ATOM 466 CB ASP A 39 -3.438 -6.458 -3.488 1.00 0.00 C ATOM 467 CG ASP A 39 -4.418 -5.974 -2.400 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.419 -5.297 -2.716 1.00 0.00 O ATOM 469 OD2 ASP A 39 -4.314 -6.429 -1.237 1.00 0.00 O ATOM 0 H ASP A 39 -1.979 -6.932 -5.428 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.925 -4.957 -4.961 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.894 -7.286 -4.030 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.541 -6.848 -3.006 1.00 0.00 H new ATOM 474 N CYS A 40 -0.983 -4.300 -3.635 1.00 0.00 N ATOM 475 CA CYS A 40 -0.075 -3.308 -3.063 1.00 0.00 C ATOM 476 C CYS A 40 0.600 -2.459 -4.146 1.00 0.00 C ATOM 477 O CYS A 40 1.112 -1.391 -3.835 1.00 0.00 O ATOM 478 CB CYS A 40 1.055 -4.019 -2.291 1.00 0.00 C ATOM 479 SG CYS A 40 0.611 -4.815 -0.721 1.00 0.00 S ATOM 0 H CYS A 40 -0.479 -5.132 -3.942 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.675 -2.671 -2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.486 -4.777 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.839 -3.289 -2.090 1.00 0.00 H new ATOM 484 N THR A 41 0.682 -2.921 -5.390 1.00 0.00 N ATOM 485 CA THR A 41 1.533 -2.324 -6.400 1.00 0.00 C ATOM 486 C THR A 41 1.150 -0.878 -6.676 1.00 0.00 C ATOM 487 O THR A 41 2.025 -0.029 -6.560 1.00 0.00 O ATOM 488 CB THR A 41 1.481 -3.196 -7.648 1.00 0.00 C ATOM 489 OG1 THR A 41 2.044 -4.447 -7.337 1.00 0.00 O ATOM 490 CG2 THR A 41 2.249 -2.706 -8.850 1.00 0.00 C ATOM 0 H THR A 41 0.153 -3.727 -5.723 1.00 0.00 H new ATOM 0 HA THR A 41 2.562 -2.284 -6.042 1.00 0.00 H new ATOM 0 HB THR A 41 0.426 -3.205 -7.920 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.895 -4.550 -7.812 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.132 -3.414 -9.670 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.866 -1.732 -9.154 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.305 -2.617 -8.596 1.00 0.00 H new ATOM 498 N ALA A 42 -0.101 -0.559 -7.021 1.00 0.00 N ATOM 499 CA ALA A 42 -0.447 0.814 -7.391 1.00 0.00 C ATOM 500 C ALA A 42 -0.250 1.775 -6.216 1.00 0.00 C ATOM 501 O ALA A 42 0.161 2.915 -6.433 1.00 0.00 O ATOM 502 CB ALA A 42 -1.885 0.888 -7.902 1.00 0.00 C ATOM 0 H ALA A 42 -0.877 -1.220 -7.052 1.00 0.00 H new ATOM 0 HA ALA A 42 0.226 1.120 -8.192 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.123 1.917 -8.172 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.993 0.249 -8.778 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.566 0.551 -7.121 1.00 0.00 H new ATOM 508 N PHE A 43 -0.492 1.311 -4.988 1.00 0.00 N ATOM 509 CA PHE A 43 -0.156 2.004 -3.758 1.00 0.00 C ATOM 510 C PHE A 43 1.343 2.289 -3.724 1.00 0.00 C ATOM 511 O PHE A 43 1.735 3.442 -3.565 1.00 0.00 O ATOM 512 CB PHE A 43 -0.635 1.165 -2.560 1.00 0.00 C ATOM 513 CG PHE A 43 -0.245 1.669 -1.188 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.049 1.390 -0.727 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.145 2.358 -0.354 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.477 1.847 0.521 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.735 2.760 0.932 1.00 0.00 C ATOM 518 CZ PHE A 43 0.579 2.513 1.361 1.00 0.00 C ATOM 0 H PHE A 43 -0.943 0.411 -4.825 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.663 2.968 -3.704 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.722 1.097 -2.603 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.248 0.153 -2.675 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.723 0.815 -1.344 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.145 2.577 -0.698 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.497 1.687 0.836 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.432 3.259 1.589 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.897 2.838 2.341 1.00 0.00 H new ATOM 528 N LEU A 44 2.208 1.279 -3.860 1.00 0.00 N ATOM 529 CA LEU A 44 3.645 1.472 -3.731 1.00 0.00 C ATOM 530 C LEU A 44 4.243 2.254 -4.900 1.00 0.00 C ATOM 531 O LEU A 44 5.153 3.055 -4.688 1.00 0.00 O ATOM 532 CB LEU A 44 4.365 0.130 -3.576 1.00 0.00 C ATOM 533 CG LEU A 44 3.944 -0.685 -2.341 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.570 -2.079 -2.454 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.288 0.018 -1.022 1.00 0.00 C ATOM 0 H LEU A 44 1.931 0.318 -4.060 1.00 0.00 H new ATOM 0 HA LEU A 44 3.795 2.068 -2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.185 -0.469 -4.469 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.438 0.312 -3.526 1.00 0.00 H new ATOM 0 HG LEU A 44 2.858 -0.779 -2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.285 -2.677 -1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.215 -2.565 -3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.656 -1.988 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.968 -0.602 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.365 0.178 -0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.776 0.979 -0.978 1.00 0.00 H new ATOM 547 N SER A 45 3.709 2.087 -6.105 1.00 0.00 N ATOM 548 CA SER A 45 3.922 2.909 -7.269 1.00 0.00 C ATOM 549 C SER A 45 3.700 4.387 -6.919 1.00 0.00 C ATOM 550 O SER A 45 4.521 5.222 -7.307 1.00 0.00 O ATOM 551 CB SER A 45 2.940 2.421 -8.338 1.00 0.00 C ATOM 552 OG SER A 45 3.331 1.235 -9.002 1.00 0.00 O ATOM 0 H SER A 45 3.071 1.315 -6.297 1.00 0.00 H new ATOM 0 HA SER A 45 4.944 2.828 -7.639 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.968 2.257 -7.872 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.809 3.210 -9.079 1.00 0.00 H new ATOM 0 HG SER A 45 3.060 0.458 -8.470 1.00 0.00 H new ATOM 558 N GLN A 46 2.648 4.722 -6.159 1.00 0.00 N ATOM 559 CA GLN A 46 2.430 6.084 -5.683 1.00 0.00 C ATOM 560 C GLN A 46 3.366 6.439 -4.530 1.00 0.00 C ATOM 561 O GLN A 46 3.900 7.544 -4.518 1.00 0.00 O ATOM 562 CB GLN A 46 0.970 6.324 -5.260 1.00 0.00 C ATOM 563 CG GLN A 46 0.032 6.293 -6.471 1.00 0.00 C ATOM 564 CD GLN A 46 -1.361 6.840 -6.210 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.553 7.793 -5.467 1.00 0.00 O ATOM 566 NE2 GLN A 46 -2.355 6.317 -6.906 1.00 0.00 N ATOM 0 H GLN A 46 1.933 4.058 -5.862 1.00 0.00 H new ATOM 0 HA GLN A 46 2.653 6.737 -6.527 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.667 5.562 -4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.888 7.288 -4.757 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.486 6.865 -7.280 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.056 5.264 -6.819 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -2.183 5.523 -7.522 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -3.294 6.708 -6.827 1.00 0.00 H new ATOM 575 N CYS A 47 3.518 5.577 -3.525 1.00 0.00 N ATOM 576 CA CYS A 47 4.256 5.926 -2.322 1.00 0.00 C ATOM 577 C CYS A 47 5.755 5.969 -2.627 1.00 0.00 C ATOM 578 O CYS A 47 6.380 7.030 -2.593 1.00 0.00 O ATOM 579 CB CYS A 47 3.888 4.996 -1.149 1.00 0.00 C ATOM 580 SG CYS A 47 3.750 5.920 0.404 1.00 0.00 S ATOM 0 H CYS A 47 3.137 4.631 -3.525 1.00 0.00 H new ATOM 0 HA CYS A 47 3.970 6.926 -1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.944 4.495 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.645 4.219 -1.046 1.00 0.00 H new ATOM 585 N TYR A 48 6.351 4.814 -2.906 1.00 0.00 N ATOM 586 CA TYR A 48 7.782 4.659 -3.126 1.00 0.00 C ATOM 587 C TYR A 48 8.208 5.073 -4.535 1.00 0.00 C ATOM 588 O TYR A 48 9.332 5.533 -4.720 1.00 0.00 O ATOM 589 CB TYR A 48 8.179 3.224 -2.846 1.00 0.00 C ATOM 590 CG TYR A 48 8.147 2.934 -1.363 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.256 3.241 -0.557 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.046 2.273 -0.805 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.335 2.751 0.758 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.165 1.719 0.476 1.00 0.00 C ATOM 595 CZ TYR A 48 8.311 1.930 1.267 1.00 0.00 C ATOM 596 OH TYR A 48 8.434 1.329 2.481 1.00 0.00 O ATOM 0 H TYR A 48 5.836 3.937 -2.987 1.00 0.00 H new ATOM 0 HA TYR A 48 8.301 5.328 -2.439 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.502 2.547 -3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 48 9.180 3.037 -3.236 1.00 0.00 H new ATOM 0 HD1 TYR A 48 10.052 3.857 -0.950 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.119 2.192 -1.354 1.00 0.00 H new ATOM 0 HE1 TYR A 48 10.182 3.005 1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.359 1.116 0.866 1.00 0.00 H new ATOM 0 HH TYR A 48 7.629 0.802 2.668 1.00 0.00 H new ATOM 606 N GLY A 49 7.333 4.889 -5.525 1.00 0.00 N ATOM 607 CA GLY A 49 7.680 4.964 -6.940 1.00 0.00 C ATOM 608 C GLY A 49 7.675 3.584 -7.598 1.00 0.00 C ATOM 609 O GLY A 49 7.725 3.512 -8.822 1.00 0.00 O ATOM 0 H GLY A 49 6.348 4.680 -5.361 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.973 5.615 -7.454 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.666 5.416 -7.049 1.00 0.00 H new ATOM 613 N GLY A 50 7.564 2.501 -6.822 1.00 0.00 N ATOM 614 CA GLY A 50 7.575 1.132 -7.318 1.00 0.00 C ATOM 615 C GLY A 50 9.001 0.610 -7.499 1.00 0.00 C ATOM 616 O GLY A 50 9.471 0.486 -8.630 1.00 0.00 O ATOM 0 H GLY A 50 7.462 2.559 -5.809 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.037 0.488 -6.622 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.046 1.085 -8.270 1.00 0.00 H new ATOM 620 N CYS A 51 9.607 0.213 -6.373 1.00 0.00 N ATOM 621 CA CYS A 51 10.875 -0.501 -6.204 1.00 0.00 C ATOM 622 C CYS A 51 12.103 0.353 -6.506 1.00 0.00 C ATOM 623 O CYS A 51 13.213 -0.115 -6.160 1.00 0.00 O ATOM 624 CB CYS A 51 10.886 -1.840 -6.965 1.00 0.00 C ATOM 625 SG CYS A 51 9.812 -3.132 -6.273 1.00 0.00 S ATOM 626 OXT CYS A 51 11.993 1.484 -7.020 1.00 0.00 O ATOM 0 H CYS A 51 9.177 0.404 -5.468 1.00 0.00 H new ATOM 0 HA CYS A 51 10.946 -0.735 -5.142 1.00 0.00 H new ATOM 0 HB2 CYS A 51 10.587 -1.656 -7.997 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.909 -2.216 -6.992 1.00 0.00 H new