USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 226 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 6 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0167) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.83 K(o=-1.8,f=-4.2!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.99 F(o=-1.9,f=-0.99) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0477 USER MOD Single : A 30 SER OG : rot 130:sc= -0.725 USER MOD Single : A 31 THR OG1 : rot 115:sc= 1.05 USER MOD Single : A 32 ASN : amide:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.178 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 9.628 -2.080 8.258 1.00 0.00 N ATOM 37 CA PHE A 4 9.238 -3.505 8.531 1.00 0.00 C ATOM 38 C PHE A 4 8.350 -4.055 7.411 1.00 0.00 C ATOM 39 O PHE A 4 8.437 -5.210 7.042 1.00 0.00 O ATOM 40 CB PHE A 4 8.470 -3.451 9.864 1.00 0.00 C ATOM 41 CG PHE A 4 7.943 -4.824 10.226 1.00 0.00 C ATOM 42 CD1 PHE A 4 8.820 -5.819 10.670 1.00 0.00 C ATOM 43 CD2 PHE A 4 6.573 -5.098 10.124 1.00 0.00 C ATOM 44 CE1 PHE A 4 8.329 -7.087 11.007 1.00 0.00 C ATOM 45 CE2 PHE A 4 6.084 -6.365 10.461 1.00 0.00 C ATOM 46 CZ PHE A 4 6.961 -7.361 10.901 1.00 0.00 C ATOM 0 HA PHE A 4 10.104 -4.165 8.581 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.126 -3.086 10.654 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.642 -2.746 9.786 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.876 -5.610 10.753 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.893 -4.330 9.785 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.008 -7.854 11.349 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.027 -6.574 10.381 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.583 -8.340 11.158 1.00 0.00 H new ATOM 56 N CYS A 5 7.497 -3.234 6.876 1.00 0.00 N ATOM 57 CA CYS A 5 6.586 -3.686 5.779 1.00 0.00 C ATOM 58 C CYS A 5 7.309 -3.626 4.423 1.00 0.00 C ATOM 59 O CYS A 5 8.435 -3.172 4.328 1.00 0.00 O ATOM 60 CB CYS A 5 5.384 -2.729 5.813 1.00 0.00 C ATOM 61 SG CYS A 5 5.935 -0.997 5.905 1.00 0.00 S ATOM 0 H CYS A 5 7.386 -2.258 7.150 1.00 0.00 H new ATOM 0 HA CYS A 5 6.268 -4.720 5.914 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.774 -2.874 4.922 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.754 -2.960 6.672 1.00 0.00 H new ATOM 66 N LYS A 6 6.671 -4.081 3.370 1.00 0.00 N ATOM 67 CA LYS A 6 7.320 -4.051 2.020 1.00 0.00 C ATOM 68 C LYS A 6 6.935 -2.771 1.271 1.00 0.00 C ATOM 69 O LYS A 6 6.079 -2.021 1.700 1.00 0.00 O ATOM 70 CB LYS A 6 6.854 -5.307 1.261 1.00 0.00 C ATOM 71 CG LYS A 6 5.340 -5.535 1.395 1.00 0.00 C ATOM 72 CD LYS A 6 4.970 -6.877 0.754 1.00 0.00 C ATOM 73 CE LYS A 6 4.690 -7.924 1.851 1.00 0.00 C ATOM 74 NZ LYS A 6 5.938 -8.729 1.980 1.00 0.00 N ATOM 0 H LYS A 6 5.729 -4.472 3.387 1.00 0.00 H new ATOM 0 HA LYS A 6 8.406 -4.051 2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.114 -5.210 0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.387 -6.179 1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.052 -5.529 2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.795 -4.725 0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.091 -6.757 0.121 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.781 -7.219 0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.438 -7.442 2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.844 -8.556 1.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.785 -9.499 2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.189 -9.131 1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.712 -8.119 2.314 1.00 0.00 H new ATOM 88 N ALA A 7 7.577 -2.515 0.169 1.00 0.00 N ATOM 89 CA ALA A 7 7.295 -1.267 -0.610 1.00 0.00 C ATOM 90 C ALA A 7 6.067 -1.420 -1.509 1.00 0.00 C ATOM 91 O ALA A 7 5.285 -2.348 -1.378 1.00 0.00 O ATOM 92 CB ALA A 7 8.553 -1.040 -1.452 1.00 0.00 C ATOM 0 H ALA A 7 8.293 -3.119 -0.234 1.00 0.00 H new ATOM 0 HA ALA A 7 7.074 -0.428 0.050 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.429 -0.141 -2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.414 -0.920 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.713 -1.897 -2.106 1.00 0.00 H new ATOM 98 N ASP A 8 5.895 -0.496 -2.415 1.00 0.00 N ATOM 99 CA ASP A 8 4.726 -0.543 -3.340 1.00 0.00 C ATOM 100 C ASP A 8 4.992 -1.512 -4.497 1.00 0.00 C ATOM 101 O ASP A 8 6.038 -2.126 -4.577 1.00 0.00 O ATOM 102 CB ASP A 8 4.553 0.895 -3.853 1.00 0.00 C ATOM 103 CG ASP A 8 5.803 1.348 -4.619 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.805 1.612 -3.975 1.00 0.00 O ATOM 105 OD2 ASP A 8 5.730 1.438 -5.829 1.00 0.00 O ATOM 0 H ASP A 8 6.521 0.297 -2.555 1.00 0.00 H new ATOM 0 HA ASP A 8 3.825 -0.900 -2.840 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.680 0.952 -4.504 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.370 1.567 -3.014 1.00 0.00 H new ATOM 110 N GLU A 9 4.021 -1.675 -5.365 1.00 0.00 N ATOM 111 CA GLU A 9 4.135 -2.615 -6.529 1.00 0.00 C ATOM 112 C GLU A 9 4.085 -4.073 -6.056 1.00 0.00 C ATOM 113 O GLU A 9 3.460 -4.904 -6.670 1.00 0.00 O ATOM 114 CB GLU A 9 5.470 -2.297 -7.219 1.00 0.00 C ATOM 115 CG GLU A 9 5.303 -2.433 -8.738 1.00 0.00 C ATOM 116 CD GLU A 9 6.668 -2.392 -9.420 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.517 -3.189 -9.055 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.853 -1.557 -10.289 1.00 0.00 O ATOM 0 H GLU A 9 3.130 -1.182 -5.314 1.00 0.00 H new ATOM 0 HA GLU A 9 3.304 -2.487 -7.223 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.791 -1.286 -6.966 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.246 -2.976 -6.865 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.798 -3.369 -8.974 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.674 -1.627 -9.116 1.00 0.00 H new ATOM 125 N LYS A 10 4.717 -4.384 -4.958 1.00 0.00 N ATOM 126 CA LYS A 10 4.709 -5.783 -4.435 1.00 0.00 C ATOM 127 C LYS A 10 3.269 -6.296 -4.301 1.00 0.00 C ATOM 128 O LYS A 10 2.536 -5.861 -3.435 1.00 0.00 O ATOM 129 CB LYS A 10 5.391 -5.686 -3.065 1.00 0.00 C ATOM 130 CG LYS A 10 6.852 -5.244 -3.245 1.00 0.00 C ATOM 131 CD LYS A 10 7.633 -6.304 -4.037 1.00 0.00 C ATOM 132 CE LYS A 10 7.958 -5.766 -5.435 1.00 0.00 C ATOM 133 NZ LYS A 10 8.556 -6.922 -6.157 1.00 0.00 N ATOM 0 H LYS A 10 5.246 -3.720 -4.392 1.00 0.00 H new ATOM 0 HA LYS A 10 5.221 -6.481 -5.097 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.860 -4.974 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.352 -6.651 -2.559 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.889 -4.288 -3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.316 -5.092 -2.271 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.553 -6.560 -3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.046 -7.219 -4.116 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.061 -5.406 -5.939 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.653 -4.928 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.807 -6.635 -7.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.411 -7.239 -5.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.868 -7.701 -6.194 1.00 0.00 H new ATOM 162 N CYS A 12 0.363 -8.627 -3.232 1.00 0.00 N ATOM 163 CA CYS A 12 0.171 -9.521 -2.058 1.00 0.00 C ATOM 164 C CYS A 12 -1.319 -9.557 -1.660 1.00 0.00 C ATOM 165 O CYS A 12 -2.157 -9.020 -2.359 1.00 0.00 O ATOM 166 CB CYS A 12 1.051 -8.899 -0.965 1.00 0.00 C ATOM 167 SG CYS A 12 0.084 -7.744 0.028 1.00 0.00 S ATOM 0 HA CYS A 12 0.449 -10.558 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.462 -9.683 -0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.896 -8.381 -1.419 1.00 0.00 H new ATOM 172 N GLU A 13 -1.660 -10.205 -0.565 1.00 0.00 N ATOM 173 CA GLU A 13 -3.102 -10.299 -0.145 1.00 0.00 C ATOM 174 C GLU A 13 -3.497 -9.236 0.897 1.00 0.00 C ATOM 175 O GLU A 13 -4.649 -8.852 0.981 1.00 0.00 O ATOM 176 CB GLU A 13 -3.236 -11.696 0.463 1.00 0.00 C ATOM 177 CG GLU A 13 -3.251 -12.744 -0.650 1.00 0.00 C ATOM 178 CD GLU A 13 -3.862 -14.035 -0.114 1.00 0.00 C ATOM 179 OE1 GLU A 13 -3.174 -14.727 0.612 1.00 0.00 O ATOM 180 OE2 GLU A 13 -5.004 -14.308 -0.432 1.00 0.00 O ATOM 0 H GLU A 13 -1.001 -10.673 0.057 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.760 -10.127 -0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.407 -11.887 1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.152 -11.761 1.049 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -3.827 -12.380 -1.501 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.238 -12.928 -1.007 1.00 0.00 H new ATOM 187 N TYR A 14 -2.586 -8.782 1.715 1.00 0.00 N ATOM 188 CA TYR A 14 -2.970 -7.776 2.765 1.00 0.00 C ATOM 189 C TYR A 14 -2.111 -6.510 2.695 1.00 0.00 C ATOM 190 O TYR A 14 -1.060 -6.481 2.086 1.00 0.00 O ATOM 191 CB TYR A 14 -2.755 -8.495 4.099 1.00 0.00 C ATOM 192 CG TYR A 14 -3.754 -9.622 4.209 1.00 0.00 C ATOM 193 CD1 TYR A 14 -3.561 -10.794 3.475 1.00 0.00 C ATOM 194 CD2 TYR A 14 -4.872 -9.490 5.037 1.00 0.00 C ATOM 195 CE1 TYR A 14 -4.480 -11.836 3.563 1.00 0.00 C ATOM 196 CE2 TYR A 14 -5.797 -10.537 5.127 1.00 0.00 C ATOM 197 CZ TYR A 14 -5.598 -11.709 4.388 1.00 0.00 C ATOM 198 OH TYR A 14 -6.506 -12.749 4.484 1.00 0.00 O ATOM 0 H TYR A 14 -1.603 -9.055 1.708 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.998 -7.441 2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.739 -8.884 4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.879 -7.798 4.928 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.695 -10.893 2.837 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.022 -8.584 5.605 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.328 -12.741 2.994 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.663 -10.441 5.766 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.225 -12.499 5.101 1.00 0.00 H new ATOM 208 N HIS A 15 -2.558 -5.458 3.327 1.00 0.00 N ATOM 209 CA HIS A 15 -1.766 -4.180 3.320 1.00 0.00 C ATOM 210 C HIS A 15 -0.940 -4.084 4.597 1.00 0.00 C ATOM 211 O HIS A 15 0.124 -3.503 4.601 1.00 0.00 O ATOM 212 CB HIS A 15 -2.752 -2.981 3.239 1.00 0.00 C ATOM 213 CG HIS A 15 -4.151 -3.430 2.914 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.010 -3.887 3.898 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.845 -3.529 1.731 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.153 -4.246 3.304 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.111 -4.051 1.984 1.00 0.00 N ATOM 0 H HIS A 15 -3.434 -5.422 3.848 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.094 -4.163 2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.753 -2.446 4.189 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.409 -2.279 2.479 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.468 -3.247 0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.008 -4.646 3.829 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.848 -4.243 1.306 1.00 0.00 H new ATOM 225 N ALA A 16 -1.429 -4.648 5.682 1.00 0.00 N ATOM 226 CA ALA A 16 -0.670 -4.592 6.980 1.00 0.00 C ATOM 227 C ALA A 16 0.829 -4.896 6.776 1.00 0.00 C ATOM 228 O ALA A 16 1.681 -4.198 7.281 1.00 0.00 O ATOM 229 CB ALA A 16 -1.312 -5.660 7.870 1.00 0.00 C ATOM 0 H ALA A 16 -2.319 -5.144 5.725 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.721 -3.597 7.422 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.809 -5.678 8.837 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.367 -5.428 8.014 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.217 -6.636 7.394 1.00 0.00 H new ATOM 235 N ASP A 17 1.148 -5.934 6.043 1.00 0.00 N ATOM 236 CA ASP A 17 2.595 -6.289 5.807 1.00 0.00 C ATOM 237 C ASP A 17 3.241 -5.357 4.774 1.00 0.00 C ATOM 238 O ASP A 17 4.447 -5.320 4.629 1.00 0.00 O ATOM 239 CB ASP A 17 2.564 -7.725 5.271 1.00 0.00 C ATOM 240 CG ASP A 17 1.684 -7.805 4.021 1.00 0.00 C ATOM 241 OD1 ASP A 17 2.160 -7.434 2.958 1.00 0.00 O ATOM 242 OD2 ASP A 17 0.552 -8.231 4.145 1.00 0.00 O ATOM 0 H ASP A 17 0.474 -6.555 5.595 1.00 0.00 H new ATOM 0 HA ASP A 17 3.183 -6.190 6.720 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.576 -8.054 5.034 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.181 -8.399 6.038 1.00 0.00 H new ATOM 247 N CYS A 18 2.451 -4.611 4.050 1.00 0.00 N ATOM 248 CA CYS A 18 3.002 -3.692 3.014 1.00 0.00 C ATOM 249 C CYS A 18 3.092 -2.264 3.555 1.00 0.00 C ATOM 250 O CYS A 18 2.305 -1.856 4.390 1.00 0.00 O ATOM 251 CB CYS A 18 1.994 -3.768 1.860 1.00 0.00 C ATOM 252 SG CYS A 18 2.669 -2.932 0.403 1.00 0.00 S ATOM 0 H CYS A 18 1.435 -4.600 4.134 1.00 0.00 H new ATOM 0 HA CYS A 18 4.010 -3.970 2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.774 -4.809 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.053 -3.303 2.155 1.00 0.00 H new ATOM 257 N CYS A 19 4.038 -1.491 3.083 1.00 0.00 N ATOM 258 CA CYS A 19 4.163 -0.074 3.565 1.00 0.00 C ATOM 259 C CYS A 19 3.124 0.832 2.870 1.00 0.00 C ATOM 260 O CYS A 19 3.141 2.039 3.017 1.00 0.00 O ATOM 261 CB CYS A 19 5.588 0.373 3.213 1.00 0.00 C ATOM 262 SG CYS A 19 6.796 -0.639 4.113 1.00 0.00 S ATOM 0 H CYS A 19 4.728 -1.775 2.388 1.00 0.00 H new ATOM 0 HA CYS A 19 3.978 -0.004 4.637 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.752 0.281 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.721 1.425 3.467 1.00 0.00 H new ATOM 267 N ASN A 20 2.214 0.256 2.127 1.00 0.00 N ATOM 268 CA ASN A 20 1.162 1.059 1.435 1.00 0.00 C ATOM 269 C ASN A 20 -0.151 0.268 1.501 1.00 0.00 C ATOM 270 O ASN A 20 -0.545 -0.192 2.555 1.00 0.00 O ATOM 271 CB ASN A 20 1.632 1.232 -0.024 1.00 0.00 C ATOM 272 CG ASN A 20 3.136 1.509 -0.082 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.966 0.521 0.073 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 3.555 2.634 -0.263 1.00 0.00 N flip ATOM 0 H ASN A 20 2.155 -0.750 1.969 1.00 0.00 H new ATOM 0 HA ASN A 20 1.003 2.036 1.891 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.401 0.332 -0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.088 2.053 -0.491 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.902 3.408 -0.384 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.560 2.805 -0.294 1.00 0.00 H new ATOM 281 N CYS A 21 -0.813 0.069 0.391 1.00 0.00 N ATOM 282 CA CYS A 21 -2.077 -0.717 0.408 1.00 0.00 C ATOM 283 C CYS A 21 -2.022 -1.818 -0.659 1.00 0.00 C ATOM 284 O CYS A 21 -1.880 -1.549 -1.841 1.00 0.00 O ATOM 285 CB CYS A 21 -3.190 0.287 0.085 1.00 0.00 C ATOM 286 SG CYS A 21 -3.464 1.392 1.496 1.00 0.00 S ATOM 0 H CYS A 21 -0.531 0.418 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.244 -1.204 1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.920 0.870 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.111 -0.244 -0.155 1.00 0.00 H new ATOM 291 N CYS A 22 -2.139 -3.055 -0.262 1.00 0.00 N ATOM 292 CA CYS A 22 -2.103 -4.157 -1.269 1.00 0.00 C ATOM 293 C CYS A 22 -3.465 -4.257 -1.949 1.00 0.00 C ATOM 294 O CYS A 22 -4.492 -4.243 -1.295 1.00 0.00 O ATOM 295 CB CYS A 22 -1.792 -5.434 -0.495 1.00 0.00 C ATOM 296 SG CYS A 22 -0.336 -6.220 -1.227 1.00 0.00 S ATOM 0 H CYS A 22 -2.257 -3.351 0.707 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.354 -3.984 -2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.609 -5.204 0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.644 -6.113 -0.529 1.00 0.00 H new ATOM 301 N LEU A 23 -3.488 -4.334 -3.249 1.00 0.00 N ATOM 302 CA LEU A 23 -4.795 -4.406 -3.962 1.00 0.00 C ATOM 303 C LEU A 23 -4.790 -5.535 -4.991 1.00 0.00 C ATOM 304 O LEU A 23 -3.902 -6.364 -4.981 1.00 0.00 O ATOM 305 CB LEU A 23 -4.917 -3.043 -4.633 1.00 0.00 C ATOM 306 CG LEU A 23 -6.333 -2.491 -4.439 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.388 -1.710 -3.131 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.690 -1.557 -5.603 1.00 0.00 C ATOM 0 H LEU A 23 -2.663 -4.350 -3.848 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.632 -4.619 -3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.187 -2.353 -4.210 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.694 -3.130 -5.696 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.044 -3.316 -4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.393 -1.314 -2.986 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.135 -2.371 -2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.675 -0.886 -3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.698 -1.167 -5.461 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.982 -0.729 -5.636 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.644 -2.111 -6.541 1.00 0.00 H new ATOM 320 N SER A 24 -5.785 -5.556 -5.859 1.00 0.00 N ATOM 321 CA SER A 24 -5.926 -6.614 -6.922 1.00 0.00 C ATOM 322 C SER A 24 -4.657 -7.455 -7.112 1.00 0.00 C ATOM 323 O SER A 24 -4.675 -8.658 -6.924 1.00 0.00 O ATOM 324 CB SER A 24 -6.253 -5.853 -8.202 1.00 0.00 C ATOM 325 OG SER A 24 -7.271 -4.894 -7.931 1.00 0.00 O ATOM 0 H SER A 24 -6.529 -4.859 -5.873 1.00 0.00 H new ATOM 0 HA SER A 24 -6.699 -7.329 -6.640 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.360 -5.356 -8.582 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.586 -6.545 -8.976 1.00 0.00 H new ATOM 0 HG SER A 24 -7.483 -4.401 -8.751 1.00 0.00 H new ATOM 331 N GLY A 25 -3.562 -6.840 -7.481 1.00 0.00 N ATOM 332 CA GLY A 25 -2.305 -7.615 -7.675 1.00 0.00 C ATOM 333 C GLY A 25 -1.087 -6.697 -7.577 1.00 0.00 C ATOM 334 O GLY A 25 -0.209 -6.755 -8.409 1.00 0.00 O ATOM 0 H GLY A 25 -3.487 -5.838 -7.655 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.236 -8.401 -6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.320 -8.105 -8.648 1.00 0.00 H new ATOM 338 N ILE A 26 -1.016 -5.858 -6.571 1.00 0.00 N ATOM 339 CA ILE A 26 0.171 -4.948 -6.434 1.00 0.00 C ATOM 340 C ILE A 26 0.042 -4.047 -5.194 1.00 0.00 C ATOM 341 O ILE A 26 -1.041 -3.624 -4.827 1.00 0.00 O ATOM 342 CB ILE A 26 0.200 -4.113 -7.737 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.451 -4.474 -8.542 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.233 -2.612 -7.436 1.00 0.00 C ATOM 345 CD1 ILE A 26 1.189 -4.224 -10.028 1.00 0.00 C ATOM 0 H ILE A 26 -1.723 -5.762 -5.842 1.00 0.00 H new ATOM 0 HA ILE A 26 1.095 -5.509 -6.297 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.704 -4.339 -8.302 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.298 -3.877 -8.205 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.713 -5.519 -8.378 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.253 -2.054 -8.372 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.655 -2.335 -6.867 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.124 -2.377 -6.854 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.079 -4.481 -10.603 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.353 -4.841 -10.359 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.948 -3.172 -10.183 1.00 0.00 H new ATOM 357 N CYS A 27 1.141 -3.749 -4.554 1.00 0.00 N ATOM 358 CA CYS A 27 1.102 -2.854 -3.354 1.00 0.00 C ATOM 359 C CYS A 27 0.998 -1.395 -3.820 1.00 0.00 C ATOM 360 O CYS A 27 1.954 -0.819 -4.285 1.00 0.00 O ATOM 361 CB CYS A 27 2.424 -3.096 -2.607 1.00 0.00 C ATOM 362 SG CYS A 27 2.120 -4.115 -1.141 1.00 0.00 S ATOM 0 H CYS A 27 2.069 -4.087 -4.809 1.00 0.00 H new ATOM 0 HA CYS A 27 0.248 -3.058 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.139 -3.592 -3.264 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.867 -2.144 -2.314 1.00 0.00 H new ATOM 367 N ALA A 28 -0.156 -0.800 -3.720 1.00 0.00 N ATOM 368 CA ALA A 28 -0.311 0.620 -4.183 1.00 0.00 C ATOM 369 C ALA A 28 -0.737 1.531 -3.024 1.00 0.00 C ATOM 370 O ALA A 28 -1.146 1.056 -1.984 1.00 0.00 O ATOM 371 CB ALA A 28 -1.404 0.562 -5.254 1.00 0.00 C ATOM 0 H ALA A 28 -1.001 -1.228 -3.340 1.00 0.00 H new ATOM 0 HA ALA A 28 0.623 1.030 -4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.581 1.563 -5.648 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.086 -0.095 -6.063 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.324 0.177 -4.814 1.00 0.00 H new ATOM 392 N SER A 30 -3.097 4.380 -1.054 1.00 0.00 N ATOM 393 CA SER A 30 -4.582 4.549 -0.953 1.00 0.00 C ATOM 394 C SER A 30 -4.949 5.146 0.406 1.00 0.00 C ATOM 395 O SER A 30 -4.538 4.649 1.434 1.00 0.00 O ATOM 396 CB SER A 30 -5.169 3.141 -1.089 1.00 0.00 C ATOM 397 OG SER A 30 -5.629 2.958 -2.424 1.00 0.00 O ATOM 0 HA SER A 30 -4.967 5.221 -1.720 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.414 2.393 -0.845 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.991 3.006 -0.386 1.00 0.00 H new ATOM 0 HG SER A 30 -5.271 2.118 -2.781 1.00 0.00 H new ATOM 403 N THR A 31 -5.712 6.209 0.416 1.00 0.00 N ATOM 404 CA THR A 31 -6.107 6.848 1.709 1.00 0.00 C ATOM 405 C THR A 31 -7.282 6.099 2.361 1.00 0.00 C ATOM 406 O THR A 31 -7.179 5.649 3.484 1.00 0.00 O ATOM 407 CB THR A 31 -6.504 8.283 1.324 1.00 0.00 C ATOM 408 OG1 THR A 31 -5.411 8.930 0.676 1.00 0.00 O ATOM 409 CG2 THR A 31 -6.874 9.074 2.571 1.00 0.00 C ATOM 0 H THR A 31 -6.080 6.664 -0.419 1.00 0.00 H new ATOM 0 HA THR A 31 -5.302 6.828 2.443 1.00 0.00 H new ATOM 0 HB THR A 31 -7.360 8.239 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.650 9.121 -0.255 1.00 0.00 H new ATOM 0 HG21 THR A 31 -7.154 10.089 2.288 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.714 8.592 3.072 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.020 9.108 3.247 1.00 0.00 H new ATOM 417 N ASN A 32 -8.400 5.965 1.678 1.00 0.00 N ATOM 418 CA ASN A 32 -9.572 5.242 2.297 1.00 0.00 C ATOM 419 C ASN A 32 -10.722 5.019 1.300 1.00 0.00 C ATOM 420 O ASN A 32 -11.480 4.080 1.439 1.00 0.00 O ATOM 421 CB ASN A 32 -10.049 6.139 3.446 1.00 0.00 C ATOM 422 CG ASN A 32 -10.570 5.262 4.585 1.00 0.00 C ATOM 423 OD1 ASN A 32 -11.746 5.276 4.891 1.00 0.00 O ATOM 424 ND2 ASN A 32 -9.744 4.491 5.233 1.00 0.00 N ATOM 0 H ASN A 32 -8.554 6.318 0.733 1.00 0.00 H new ATOM 0 HA ASN A 32 -9.267 4.250 2.631 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -9.230 6.765 3.799 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -10.835 6.809 3.098 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.085 3.903 5.993 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -8.756 4.475 4.980 1.00 0.00 H new ATOM 431 N TRP A 33 -10.870 5.879 0.316 1.00 0.00 N ATOM 432 CA TRP A 33 -11.987 5.735 -0.699 1.00 0.00 C ATOM 433 C TRP A 33 -12.223 4.266 -1.109 1.00 0.00 C ATOM 434 O TRP A 33 -13.340 3.874 -1.396 1.00 0.00 O ATOM 435 CB TRP A 33 -11.579 6.569 -1.935 1.00 0.00 C ATOM 436 CG TRP A 33 -10.081 6.631 -2.089 1.00 0.00 C ATOM 437 CD1 TRP A 33 -9.277 5.576 -2.350 1.00 0.00 C ATOM 438 CD2 TRP A 33 -9.211 7.796 -2.003 1.00 0.00 C ATOM 439 NE1 TRP A 33 -7.968 6.013 -2.403 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.874 7.375 -2.209 1.00 0.00 C ATOM 441 CE3 TRP A 33 -9.450 9.157 -1.765 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.817 8.278 -2.185 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -8.388 10.072 -1.741 1.00 0.00 C ATOM 444 CH2 TRP A 33 -7.072 9.631 -1.949 1.00 0.00 C ATOM 0 H TRP A 33 -10.263 6.684 0.165 1.00 0.00 H new ATOM 0 HA TRP A 33 -12.922 6.085 -0.262 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -12.020 6.133 -2.831 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.978 7.579 -1.842 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.605 4.557 -2.494 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -7.168 5.402 -2.566 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -10.460 9.503 -1.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.806 7.936 -2.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -8.583 11.119 -1.562 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.256 10.338 -1.927 1.00 0.00 H new ATOM 455 N ILE A 34 -11.198 3.456 -1.149 1.00 0.00 N ATOM 456 CA ILE A 34 -11.387 2.025 -1.542 1.00 0.00 C ATOM 457 C ILE A 34 -10.861 1.082 -0.446 1.00 0.00 C ATOM 458 O ILE A 34 -11.325 -0.032 -0.304 1.00 0.00 O ATOM 459 CB ILE A 34 -10.588 1.842 -2.842 1.00 0.00 C ATOM 460 CG1 ILE A 34 -9.083 1.977 -2.558 1.00 0.00 C ATOM 461 CG2 ILE A 34 -11.011 2.899 -3.871 1.00 0.00 C ATOM 462 CD1 ILE A 34 -8.299 1.694 -3.840 1.00 0.00 C ATOM 0 H ILE A 34 -10.238 3.721 -0.927 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.441 1.785 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.791 0.848 -3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.858 2.980 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.785 1.280 -1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -10.440 2.762 -4.789 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.074 2.793 -4.086 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -10.820 3.894 -3.470 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.231 1.789 -3.642 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.516 0.682 -4.183 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.590 2.409 -4.610 1.00 0.00 H new ATOM 474 N LEU A 35 -9.889 1.518 0.321 1.00 0.00 N ATOM 475 CA LEU A 35 -9.327 0.644 1.390 1.00 0.00 C ATOM 476 C LEU A 35 -9.599 1.246 2.773 1.00 0.00 C ATOM 477 O LEU A 35 -8.925 2.174 3.180 1.00 0.00 O ATOM 478 CB LEU A 35 -7.826 0.613 1.103 1.00 0.00 C ATOM 479 CG LEU A 35 -7.547 -0.316 -0.079 1.00 0.00 C ATOM 480 CD1 LEU A 35 -6.278 0.144 -0.794 1.00 0.00 C ATOM 481 CD2 LEU A 35 -7.357 -1.746 0.424 1.00 0.00 C ATOM 0 H LEU A 35 -9.463 2.442 0.250 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.771 -0.351 1.393 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.468 1.618 0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.284 0.269 1.984 1.00 0.00 H new ATOM 0 HG LEU A 35 -8.389 -0.286 -0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.076 -0.516 -1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.413 1.163 -1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.438 0.113 -0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -7.158 -2.405 -0.421 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.516 -1.779 1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.261 -2.075 0.936 1.00 0.00 H new ATOM 493 N PRO A 36 -10.575 0.687 3.452 1.00 0.00 N ATOM 494 CA PRO A 36 -10.934 1.182 4.805 1.00 0.00 C ATOM 495 C PRO A 36 -9.848 0.817 5.825 1.00 0.00 C ATOM 496 O PRO A 36 -9.469 1.625 6.651 1.00 0.00 O ATOM 497 CB PRO A 36 -12.250 0.466 5.115 1.00 0.00 C ATOM 498 CG PRO A 36 -12.235 -0.768 4.268 1.00 0.00 C ATOM 499 CD PRO A 36 -11.429 -0.438 3.035 1.00 0.00 C ATOM 0 HA PRO A 36 -11.028 2.267 4.851 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.322 0.216 6.173 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.107 1.096 4.877 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.790 -1.603 4.809 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.249 -1.066 4.000 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.833 -1.291 2.709 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.073 -0.161 2.200 1.00 0.00 H new ATOM 507 N GLY A 37 -9.345 -0.395 5.776 1.00 0.00 N ATOM 508 CA GLY A 37 -8.289 -0.814 6.751 1.00 0.00 C ATOM 509 C GLY A 37 -6.902 -0.601 6.152 1.00 0.00 C ATOM 510 O GLY A 37 -6.140 -1.535 5.988 1.00 0.00 O ATOM 0 H GLY A 37 -9.620 -1.111 5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.387 -0.240 7.673 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.422 -1.864 7.013 1.00 0.00 H new ATOM 514 N CYS A 38 -6.560 0.618 5.832 1.00 0.00 N ATOM 515 CA CYS A 38 -5.209 0.898 5.252 1.00 0.00 C ATOM 516 C CYS A 38 -4.809 2.348 5.539 1.00 0.00 C ATOM 517 O CYS A 38 -5.514 3.273 5.187 1.00 0.00 O ATOM 518 CB CYS A 38 -5.352 0.663 3.746 1.00 0.00 C ATOM 519 SG CYS A 38 -3.759 0.144 3.058 1.00 0.00 S ATOM 0 H CYS A 38 -7.158 1.436 5.947 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.436 0.261 5.682 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.107 -0.100 3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.691 1.576 3.256 1.00 0.00 H new ATOM 524 N SER A 39 -3.687 2.552 6.184 1.00 0.00 N ATOM 525 CA SER A 39 -3.245 3.945 6.495 1.00 0.00 C ATOM 526 C SER A 39 -1.736 4.094 6.248 1.00 0.00 C ATOM 527 O SER A 39 -0.919 3.506 6.938 1.00 0.00 O ATOM 528 CB SER A 39 -3.570 4.150 7.982 1.00 0.00 C ATOM 529 OG SER A 39 -3.112 5.440 8.397 1.00 0.00 O ATOM 0 H SER A 39 -3.060 1.816 6.508 1.00 0.00 H new ATOM 0 HA SER A 39 -3.744 4.682 5.866 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.644 4.064 8.146 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.093 3.373 8.580 1.00 0.00 H new ATOM 0 HG SER A 39 -3.321 5.572 9.345 1.00 0.00 H new ATOM 535 N THR A 40 -1.355 4.887 5.286 1.00 0.00 N ATOM 536 CA THR A 40 0.098 5.088 5.008 1.00 0.00 C ATOM 537 C THR A 40 0.663 6.127 5.987 1.00 0.00 C ATOM 538 O THR A 40 1.205 7.142 5.589 1.00 0.00 O ATOM 539 CB THR A 40 0.164 5.603 3.561 1.00 0.00 C ATOM 540 OG1 THR A 40 -1.082 6.193 3.205 1.00 0.00 O ATOM 541 CG2 THR A 40 0.457 4.445 2.613 1.00 0.00 C ATOM 0 H THR A 40 -1.988 5.407 4.678 1.00 0.00 H new ATOM 0 HA THR A 40 0.683 4.176 5.130 1.00 0.00 H new ATOM 0 HB THR A 40 0.958 6.346 3.485 1.00 0.00 H new ATOM 0 HG1 THR A 40 -1.037 6.522 2.283 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.503 4.816 1.589 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.412 3.991 2.877 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.334 3.699 2.694 1.00 0.00 H new