USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 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 Set 1.1: A 30 SER OG : rot -35:sc= 0.138 USER MOD Set 1.2: A 31 THR OG1 : rot 159:sc= 1.26 USER MOD Single : A 6 LYS NZ :NH3+ -139:sc= 1.15 (180deg=-1.02) USER MOD Single : A 10 LYS NZ :NH3+ 162:sc= 0.282 (180deg=0.163) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0.261 K(o=0.26,f=-1.5!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.806 F(o=-2.4,f=-0.81) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0394 USER MOD Single : A 40 THR OG1 : rot 109:sc= 1.48 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 12.105 -5.049 6.089 1.00 0.00 N ATOM 37 CA PHE A 4 10.965 -4.262 6.653 1.00 0.00 C ATOM 38 C PHE A 4 9.648 -4.677 5.961 1.00 0.00 C ATOM 39 O PHE A 4 9.467 -5.829 5.603 1.00 0.00 O ATOM 40 CB PHE A 4 11.320 -2.799 6.357 1.00 0.00 C ATOM 41 CG PHE A 4 10.933 -1.932 7.537 1.00 0.00 C ATOM 42 CD1 PHE A 4 11.442 -2.211 8.814 1.00 0.00 C ATOM 43 CD2 PHE A 4 10.063 -0.847 7.353 1.00 0.00 C ATOM 44 CE1 PHE A 4 11.082 -1.411 9.904 1.00 0.00 C ATOM 45 CE2 PHE A 4 9.705 -0.048 8.446 1.00 0.00 C ATOM 46 CZ PHE A 4 10.214 -0.330 9.720 1.00 0.00 C ATOM 0 HA PHE A 4 10.817 -4.428 7.720 1.00 0.00 H new ATOM 0 HB2 PHE A 4 12.388 -2.706 6.160 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.800 -2.463 5.460 1.00 0.00 H new ATOM 0 HD1 PHE A 4 12.113 -3.045 8.956 1.00 0.00 H new ATOM 0 HD2 PHE A 4 9.670 -0.628 6.371 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.474 -1.628 10.887 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.035 0.787 8.306 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.936 0.288 10.561 1.00 0.00 H new ATOM 56 N CYS A 5 8.739 -3.757 5.771 1.00 0.00 N ATOM 57 CA CYS A 5 7.439 -4.097 5.103 1.00 0.00 C ATOM 58 C CYS A 5 7.629 -4.192 3.582 1.00 0.00 C ATOM 59 O CYS A 5 8.726 -4.025 3.069 1.00 0.00 O ATOM 60 CB CYS A 5 6.473 -2.957 5.465 1.00 0.00 C ATOM 61 SG CYS A 5 7.191 -1.348 5.030 1.00 0.00 S ATOM 0 H CYS A 5 8.837 -2.781 6.049 1.00 0.00 H new ATOM 0 HA CYS A 5 7.054 -5.062 5.433 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.528 -3.093 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.252 -2.986 6.532 1.00 0.00 H new ATOM 66 N LYS A 6 6.567 -4.455 2.858 1.00 0.00 N ATOM 67 CA LYS A 6 6.674 -4.562 1.375 1.00 0.00 C ATOM 68 C LYS A 6 6.413 -3.194 0.746 1.00 0.00 C ATOM 69 O LYS A 6 5.384 -2.584 0.974 1.00 0.00 O ATOM 70 CB LYS A 6 5.602 -5.574 0.956 1.00 0.00 C ATOM 71 CG LYS A 6 6.226 -6.973 0.887 1.00 0.00 C ATOM 72 CD LYS A 6 5.710 -7.826 2.050 1.00 0.00 C ATOM 73 CE LYS A 6 6.358 -9.220 2.006 1.00 0.00 C ATOM 74 NZ LYS A 6 5.371 -10.144 2.642 1.00 0.00 N ATOM 0 H LYS A 6 5.630 -4.600 3.235 1.00 0.00 H new ATOM 0 HA LYS A 6 7.663 -4.884 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.778 -5.565 1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.186 -5.300 -0.014 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.977 -7.447 -0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.313 -6.900 0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.938 -7.339 2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.625 -7.918 1.992 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.571 -9.521 0.980 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.306 -9.229 2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.872 -10.820 3.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.698 -9.594 3.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.855 -10.663 1.903 1.00 0.00 H new ATOM 88 N ALA A 7 7.342 -2.707 -0.026 1.00 0.00 N ATOM 89 CA ALA A 7 7.177 -1.369 -0.662 1.00 0.00 C ATOM 90 C ALA A 7 6.044 -1.384 -1.701 1.00 0.00 C ATOM 91 O ALA A 7 5.317 -2.350 -1.845 1.00 0.00 O ATOM 92 CB ALA A 7 8.519 -1.084 -1.342 1.00 0.00 C ATOM 0 H ALA A 7 8.217 -3.182 -0.246 1.00 0.00 H new ATOM 0 HA ALA A 7 6.913 -0.607 0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.478 -0.113 -1.835 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.312 -1.078 -0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.724 -1.858 -2.082 1.00 0.00 H new ATOM 98 N ASP A 8 5.896 -0.310 -2.424 1.00 0.00 N ATOM 99 CA ASP A 8 4.818 -0.231 -3.458 1.00 0.00 C ATOM 100 C ASP A 8 5.042 -1.262 -4.562 1.00 0.00 C ATOM 101 O ASP A 8 6.117 -1.827 -4.693 1.00 0.00 O ATOM 102 CB ASP A 8 4.892 1.195 -4.029 1.00 0.00 C ATOM 103 CG ASP A 8 3.831 2.093 -3.377 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.832 1.573 -2.913 1.00 0.00 O ATOM 105 OD2 ASP A 8 4.042 3.293 -3.358 1.00 0.00 O ATOM 0 H ASP A 8 6.478 0.524 -2.345 1.00 0.00 H new ATOM 0 HA ASP A 8 3.840 -0.444 -3.027 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.885 1.611 -3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.741 1.169 -5.108 1.00 0.00 H new ATOM 110 N GLU A 9 4.017 -1.515 -5.339 1.00 0.00 N ATOM 111 CA GLU A 9 4.076 -2.502 -6.454 1.00 0.00 C ATOM 112 C GLU A 9 4.061 -3.942 -5.918 1.00 0.00 C ATOM 113 O GLU A 9 3.460 -4.811 -6.503 1.00 0.00 O ATOM 114 CB GLU A 9 5.374 -2.209 -7.206 1.00 0.00 C ATOM 115 CG GLU A 9 5.276 -2.782 -8.612 1.00 0.00 C ATOM 116 CD GLU A 9 6.608 -3.408 -9.013 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.122 -4.219 -8.253 1.00 0.00 O ATOM 118 OE2 GLU A 9 7.116 -3.052 -10.054 1.00 0.00 O ATOM 0 H GLU A 9 3.110 -1.059 -5.239 1.00 0.00 H new ATOM 0 HA GLU A 9 3.210 -2.412 -7.109 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.549 -1.134 -7.250 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.221 -2.648 -6.679 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.485 -3.531 -8.654 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.008 -1.995 -9.317 1.00 0.00 H new ATOM 125 N LYS A 10 4.704 -4.196 -4.815 1.00 0.00 N ATOM 126 CA LYS A 10 4.736 -5.584 -4.250 1.00 0.00 C ATOM 127 C LYS A 10 3.325 -6.169 -4.147 1.00 0.00 C ATOM 128 O LYS A 10 2.550 -5.769 -3.298 1.00 0.00 O ATOM 129 CB LYS A 10 5.374 -5.442 -2.866 1.00 0.00 C ATOM 130 CG LYS A 10 6.821 -4.921 -2.995 1.00 0.00 C ATOM 131 CD LYS A 10 7.582 -5.706 -4.076 1.00 0.00 C ATOM 132 CE LYS A 10 7.554 -4.923 -5.399 1.00 0.00 C ATOM 133 NZ LYS A 10 8.786 -5.327 -6.132 1.00 0.00 N ATOM 0 H LYS A 10 5.215 -3.500 -4.272 1.00 0.00 H new ATOM 0 HA LYS A 10 5.300 -6.266 -4.887 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.786 -4.756 -2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.371 -6.405 -2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.811 -3.861 -3.247 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.335 -5.017 -2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.612 -5.872 -3.762 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.129 -6.688 -4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.660 -5.160 -5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.541 -3.848 -5.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.687 -5.084 -7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.606 -4.827 -5.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.926 -6.353 -6.036 1.00 0.00 H new ATOM 162 N CYS A 12 0.521 -8.675 -3.170 1.00 0.00 N ATOM 163 CA CYS A 12 0.329 -9.605 -2.020 1.00 0.00 C ATOM 164 C CYS A 12 -1.169 -9.709 -1.680 1.00 0.00 C ATOM 165 O CYS A 12 -2.005 -9.289 -2.454 1.00 0.00 O ATOM 166 CB CYS A 12 1.147 -8.957 -0.890 1.00 0.00 C ATOM 167 SG CYS A 12 0.106 -7.839 0.071 1.00 0.00 S ATOM 0 HA CYS A 12 0.656 -10.627 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.560 -9.729 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.991 -8.409 -1.310 1.00 0.00 H new ATOM 172 N GLU A 13 -1.525 -10.286 -0.557 1.00 0.00 N ATOM 173 CA GLU A 13 -2.978 -10.428 -0.216 1.00 0.00 C ATOM 174 C GLU A 13 -3.488 -9.278 0.672 1.00 0.00 C ATOM 175 O GLU A 13 -4.583 -8.784 0.469 1.00 0.00 O ATOM 176 CB GLU A 13 -3.077 -11.758 0.534 1.00 0.00 C ATOM 177 CG GLU A 13 -2.663 -12.916 -0.388 1.00 0.00 C ATOM 178 CD GLU A 13 -3.876 -13.411 -1.178 1.00 0.00 C ATOM 179 OE1 GLU A 13 -4.688 -14.115 -0.604 1.00 0.00 O ATOM 180 OE2 GLU A 13 -3.974 -13.086 -2.348 1.00 0.00 O ATOM 0 H GLU A 13 -0.877 -10.663 0.135 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.593 -10.398 -1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.435 -11.737 1.415 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.097 -11.910 0.887 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.882 -12.586 -1.073 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.245 -13.731 0.203 1.00 0.00 H new ATOM 187 N TYR A 14 -2.736 -8.861 1.670 1.00 0.00 N ATOM 188 CA TYR A 14 -3.236 -7.761 2.566 1.00 0.00 C ATOM 189 C TYR A 14 -2.235 -6.598 2.632 1.00 0.00 C ATOM 190 O TYR A 14 -1.143 -6.675 2.119 1.00 0.00 O ATOM 191 CB TYR A 14 -3.393 -8.419 3.944 1.00 0.00 C ATOM 192 CG TYR A 14 -4.575 -9.356 3.926 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.486 -10.587 3.259 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.769 -9.002 4.567 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.584 -11.457 3.235 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.868 -9.874 4.544 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.778 -11.099 3.880 1.00 0.00 C ATOM 198 OH TYR A 14 -7.859 -11.962 3.861 1.00 0.00 O ATOM 0 H TYR A 14 -1.813 -9.228 1.900 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.170 -7.334 2.201 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.486 -8.966 4.202 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.533 -7.655 4.709 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.568 -10.865 2.762 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.844 -8.055 5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.512 -12.404 2.720 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.786 -9.597 5.041 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.605 -11.562 4.355 1.00 0.00 H new ATOM 208 N HIS A 15 -2.603 -5.514 3.265 1.00 0.00 N ATOM 209 CA HIS A 15 -1.658 -4.343 3.365 1.00 0.00 C ATOM 210 C HIS A 15 -0.899 -4.384 4.699 1.00 0.00 C ATOM 211 O HIS A 15 0.142 -3.773 4.833 1.00 0.00 O ATOM 212 CB HIS A 15 -2.493 -3.038 3.284 1.00 0.00 C ATOM 213 CG HIS A 15 -3.939 -3.314 2.985 1.00 0.00 C ATOM 214 ND1 HIS A 15 -4.825 -3.658 3.985 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.660 -3.330 1.814 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.014 -3.884 3.415 1.00 0.00 C ATOM 217 NE2 HIS A 15 -5.975 -3.697 2.089 1.00 0.00 N ATOM 0 H HIS A 15 -3.508 -5.382 3.716 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.932 -4.384 2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.414 -2.498 4.228 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.080 -2.390 2.511 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.268 -3.095 0.835 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.899 -4.181 3.958 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.742 -3.801 1.425 1.00 0.00 H new ATOM 225 N ALA A 16 -1.416 -5.090 5.685 1.00 0.00 N ATOM 226 CA ALA A 16 -0.725 -5.158 7.026 1.00 0.00 C ATOM 227 C ALA A 16 0.804 -5.324 6.885 1.00 0.00 C ATOM 228 O ALA A 16 1.567 -4.671 7.572 1.00 0.00 O ATOM 229 CB ALA A 16 -1.321 -6.391 7.712 1.00 0.00 C ATOM 0 H ALA A 16 -2.284 -5.622 5.622 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.877 -4.238 7.590 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.870 -6.513 8.697 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.398 -6.263 7.819 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.119 -7.276 7.109 1.00 0.00 H new ATOM 235 N ASP A 17 1.252 -6.192 6.009 1.00 0.00 N ATOM 236 CA ASP A 17 2.734 -6.403 5.830 1.00 0.00 C ATOM 237 C ASP A 17 3.286 -5.537 4.680 1.00 0.00 C ATOM 238 O ASP A 17 4.412 -5.707 4.245 1.00 0.00 O ATOM 239 CB ASP A 17 2.889 -7.901 5.510 1.00 0.00 C ATOM 240 CG ASP A 17 2.513 -8.190 4.046 1.00 0.00 C ATOM 241 OD1 ASP A 17 1.521 -7.645 3.582 1.00 0.00 O ATOM 242 OD2 ASP A 17 3.217 -8.961 3.420 1.00 0.00 O ATOM 0 H ASP A 17 0.660 -6.766 5.408 1.00 0.00 H new ATOM 0 HA ASP A 17 3.293 -6.114 6.720 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.917 -8.212 5.694 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.255 -8.487 6.175 1.00 0.00 H new ATOM 247 N CYS A 18 2.507 -4.609 4.190 1.00 0.00 N ATOM 248 CA CYS A 18 2.979 -3.740 3.074 1.00 0.00 C ATOM 249 C CYS A 18 3.228 -2.313 3.574 1.00 0.00 C ATOM 250 O CYS A 18 2.604 -1.851 4.509 1.00 0.00 O ATOM 251 CB CYS A 18 1.839 -3.770 2.047 1.00 0.00 C ATOM 252 SG CYS A 18 2.512 -4.111 0.403 1.00 0.00 S ATOM 0 H CYS A 18 1.560 -4.415 4.517 1.00 0.00 H new ATOM 0 HA CYS A 18 3.921 -4.085 2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.111 -4.535 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.313 -2.815 2.045 1.00 0.00 H new ATOM 257 N CYS A 19 4.140 -1.608 2.959 1.00 0.00 N ATOM 258 CA CYS A 19 4.430 -0.211 3.402 1.00 0.00 C ATOM 259 C CYS A 19 3.329 0.757 2.929 1.00 0.00 C ATOM 260 O CYS A 19 3.250 1.874 3.392 1.00 0.00 O ATOM 261 CB CYS A 19 5.784 0.143 2.782 1.00 0.00 C ATOM 262 SG CYS A 19 6.959 -1.219 3.027 1.00 0.00 S ATOM 0 H CYS A 19 4.696 -1.938 2.170 1.00 0.00 H new ATOM 0 HA CYS A 19 4.456 -0.130 4.489 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.664 0.343 1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.173 1.055 3.235 1.00 0.00 H new ATOM 267 N ASN A 20 2.471 0.340 2.019 1.00 0.00 N ATOM 268 CA ASN A 20 1.378 1.240 1.532 1.00 0.00 C ATOM 269 C ASN A 20 0.053 0.465 1.578 1.00 0.00 C ATOM 270 O ASN A 20 -0.427 0.129 2.642 1.00 0.00 O ATOM 271 CB ASN A 20 1.779 1.634 0.095 1.00 0.00 C ATOM 272 CG ASN A 20 3.253 2.057 0.061 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.176 1.144 0.037 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 3.568 3.233 0.075 1.00 0.00 N flip ATOM 0 H ASN A 20 2.485 -0.587 1.595 1.00 0.00 H new ATOM 0 HA ASN A 20 1.244 2.136 2.139 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.617 0.794 -0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.149 2.451 -0.256 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.847 3.954 0.094 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.553 3.497 0.068 1.00 0.00 H new ATOM 281 N CYS A 21 -0.537 0.145 0.448 1.00 0.00 N ATOM 282 CA CYS A 21 -1.809 -0.634 0.477 1.00 0.00 C ATOM 283 C CYS A 21 -1.778 -1.744 -0.583 1.00 0.00 C ATOM 284 O CYS A 21 -1.670 -1.487 -1.767 1.00 0.00 O ATOM 285 CB CYS A 21 -2.924 0.367 0.185 1.00 0.00 C ATOM 286 SG CYS A 21 -4.211 0.204 1.453 1.00 0.00 S ATOM 0 H CYS A 21 -0.194 0.388 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.961 -1.120 1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.527 1.382 0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.344 0.184 -0.804 1.00 0.00 H new ATOM 291 N CYS A 22 -1.884 -2.976 -0.169 1.00 0.00 N ATOM 292 CA CYS A 22 -1.879 -4.102 -1.156 1.00 0.00 C ATOM 293 C CYS A 22 -3.270 -4.241 -1.762 1.00 0.00 C ATOM 294 O CYS A 22 -4.223 -4.535 -1.067 1.00 0.00 O ATOM 295 CB CYS A 22 -1.536 -5.345 -0.343 1.00 0.00 C ATOM 296 SG CYS A 22 -0.177 -6.243 -1.134 1.00 0.00 S ATOM 0 H CYS A 22 -1.974 -3.256 0.808 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.171 -3.944 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.254 -5.061 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.411 -5.990 -0.262 1.00 0.00 H new ATOM 301 N LEU A 23 -3.394 -4.020 -3.038 1.00 0.00 N ATOM 302 CA LEU A 23 -4.733 -4.131 -3.687 1.00 0.00 C ATOM 303 C LEU A 23 -4.752 -5.316 -4.658 1.00 0.00 C ATOM 304 O LEU A 23 -3.882 -6.162 -4.602 1.00 0.00 O ATOM 305 CB LEU A 23 -4.919 -2.795 -4.414 1.00 0.00 C ATOM 306 CG LEU A 23 -6.325 -2.252 -4.142 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.319 -1.492 -2.818 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.730 -1.303 -5.271 1.00 0.00 C ATOM 0 H LEU A 23 -2.628 -3.767 -3.662 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.539 -4.313 -2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.170 -2.079 -4.076 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.771 -2.929 -5.486 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.035 -3.077 -4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.317 -1.102 -2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.024 -2.165 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.612 -0.665 -2.876 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.731 -0.915 -5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.023 -0.475 -5.321 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.725 -1.842 -6.219 1.00 0.00 H new ATOM 320 N SER A 24 -5.750 -5.369 -5.521 1.00 0.00 N ATOM 321 CA SER A 24 -5.905 -6.484 -6.530 1.00 0.00 C ATOM 322 C SER A 24 -4.652 -7.363 -6.647 1.00 0.00 C ATOM 323 O SER A 24 -4.686 -8.552 -6.377 1.00 0.00 O ATOM 324 CB SER A 24 -6.192 -5.777 -7.866 1.00 0.00 C ATOM 325 OG SER A 24 -5.436 -4.564 -7.951 1.00 0.00 O ATOM 0 H SER A 24 -6.486 -4.665 -5.570 1.00 0.00 H new ATOM 0 HA SER A 24 -6.702 -7.164 -6.228 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.935 -6.434 -8.697 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.257 -5.558 -7.950 1.00 0.00 H new ATOM 0 HG SER A 24 -5.623 -4.121 -8.805 1.00 0.00 H new ATOM 331 N GLY A 25 -3.555 -6.788 -7.046 1.00 0.00 N ATOM 332 CA GLY A 25 -2.304 -7.587 -7.175 1.00 0.00 C ATOM 333 C GLY A 25 -1.088 -6.664 -7.177 1.00 0.00 C ATOM 334 O GLY A 25 -0.265 -6.741 -8.063 1.00 0.00 O ATOM 0 H GLY A 25 -3.468 -5.801 -7.289 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.230 -8.296 -6.351 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.329 -8.170 -8.096 1.00 0.00 H new ATOM 338 N ILE A 26 -0.973 -5.791 -6.200 1.00 0.00 N ATOM 339 CA ILE A 26 0.201 -4.859 -6.146 1.00 0.00 C ATOM 340 C ILE A 26 0.093 -3.925 -4.935 1.00 0.00 C ATOM 341 O ILE A 26 -0.979 -3.459 -4.590 1.00 0.00 O ATOM 342 CB ILE A 26 0.151 -4.061 -7.476 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.341 -4.454 -8.357 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.210 -2.547 -7.221 1.00 0.00 C ATOM 345 CD1 ILE A 26 1.022 -4.117 -9.813 1.00 0.00 C ATOM 0 H ILE A 26 -1.642 -5.685 -5.438 1.00 0.00 H new ATOM 0 HA ILE A 26 1.144 -5.394 -6.036 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.789 -4.299 -7.973 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.237 -3.923 -8.036 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.548 -5.519 -8.255 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.173 -2.016 -8.172 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.639 -2.248 -6.606 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.138 -2.301 -6.704 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.866 -4.395 -10.444 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.136 -4.668 -10.128 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.836 -3.047 -9.906 1.00 0.00 H new ATOM 357 N CYS A 27 1.198 -3.628 -4.296 1.00 0.00 N ATOM 358 CA CYS A 27 1.149 -2.685 -3.138 1.00 0.00 C ATOM 359 C CYS A 27 1.060 -1.267 -3.702 1.00 0.00 C ATOM 360 O CYS A 27 1.989 -0.781 -4.302 1.00 0.00 O ATOM 361 CB CYS A 27 2.455 -2.883 -2.364 1.00 0.00 C ATOM 362 SG CYS A 27 2.192 -2.408 -0.633 1.00 0.00 S ATOM 0 H CYS A 27 2.122 -3.994 -4.524 1.00 0.00 H new ATOM 0 HA CYS A 27 0.297 -2.857 -2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.775 -3.923 -2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.249 -2.279 -2.804 1.00 0.00 H new ATOM 367 N ALA A 28 -0.056 -0.619 -3.570 1.00 0.00 N ATOM 368 CA ALA A 28 -0.184 0.746 -4.167 1.00 0.00 C ATOM 369 C ALA A 28 -0.916 1.715 -3.233 1.00 0.00 C ATOM 370 O ALA A 28 -1.468 1.316 -2.221 1.00 0.00 O ATOM 371 CB ALA A 28 -0.999 0.520 -5.443 1.00 0.00 C ATOM 0 H ALA A 28 -0.882 -0.964 -3.081 1.00 0.00 H new ATOM 0 HA ALA A 28 0.791 1.197 -4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.146 1.471 -5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.464 -0.166 -6.100 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.968 0.093 -5.185 1.00 0.00 H new ATOM 392 N SER A 30 -3.877 4.165 -2.054 1.00 0.00 N ATOM 393 CA SER A 30 -5.364 4.102 -2.223 1.00 0.00 C ATOM 394 C SER A 30 -6.059 5.128 -1.324 1.00 0.00 C ATOM 395 O SER A 30 -6.948 5.837 -1.753 1.00 0.00 O ATOM 396 CB SER A 30 -5.755 2.675 -1.806 1.00 0.00 C ATOM 397 OG SER A 30 -4.957 2.259 -0.700 1.00 0.00 O ATOM 0 HA SER A 30 -5.664 4.330 -3.246 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.811 2.641 -1.537 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.617 1.991 -2.643 1.00 0.00 H new ATOM 0 HG SER A 30 -4.056 2.635 -0.787 1.00 0.00 H new ATOM 403 N THR A 31 -5.672 5.193 -0.077 1.00 0.00 N ATOM 404 CA THR A 31 -6.310 6.150 0.879 1.00 0.00 C ATOM 405 C THR A 31 -5.809 7.582 0.637 1.00 0.00 C ATOM 406 O THR A 31 -5.196 8.193 1.498 1.00 0.00 O ATOM 407 CB THR A 31 -5.897 5.653 2.272 1.00 0.00 C ATOM 408 OG1 THR A 31 -5.309 4.355 2.159 1.00 0.00 O ATOM 409 CG2 THR A 31 -7.134 5.575 3.166 1.00 0.00 C ATOM 0 H THR A 31 -4.932 4.617 0.326 1.00 0.00 H new ATOM 0 HA THR A 31 -7.393 6.183 0.762 1.00 0.00 H new ATOM 0 HB THR A 31 -5.173 6.342 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.761 4.174 2.951 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.846 5.222 4.156 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.585 6.564 3.250 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.855 4.883 2.730 1.00 0.00 H new ATOM 417 N ASN A 32 -6.076 8.120 -0.519 1.00 0.00 N ATOM 418 CA ASN A 32 -5.631 9.516 -0.827 1.00 0.00 C ATOM 419 C ASN A 32 -6.842 10.414 -1.099 1.00 0.00 C ATOM 420 O ASN A 32 -6.726 11.454 -1.713 1.00 0.00 O ATOM 421 CB ASN A 32 -4.783 9.382 -2.096 1.00 0.00 C ATOM 422 CG ASN A 32 -3.373 8.912 -1.730 1.00 0.00 C ATOM 423 OD1 ASN A 32 -3.074 7.734 -1.813 1.00 0.00 O ATOM 424 ND2 ASN A 32 -2.488 9.782 -1.322 1.00 0.00 N ATOM 0 H ASN A 32 -6.585 7.655 -1.270 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.079 9.964 -0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.247 8.672 -2.781 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.734 10.340 -2.614 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -1.548 9.475 -1.073 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.737 10.769 -1.252 1.00 0.00 H new ATOM 431 N TRP A 33 -8.010 10.009 -0.671 1.00 0.00 N ATOM 432 CA TRP A 33 -9.241 10.817 -0.931 1.00 0.00 C ATOM 433 C TRP A 33 -10.448 10.158 -0.238 1.00 0.00 C ATOM 434 O TRP A 33 -10.638 10.315 0.950 1.00 0.00 O ATOM 435 CB TRP A 33 -9.428 10.848 -2.475 1.00 0.00 C ATOM 436 CG TRP A 33 -8.837 9.624 -3.135 1.00 0.00 C ATOM 437 CD1 TRP A 33 -8.837 8.369 -2.617 1.00 0.00 C ATOM 438 CD2 TRP A 33 -8.156 9.530 -4.421 1.00 0.00 C ATOM 439 NE1 TRP A 33 -8.193 7.524 -3.495 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.751 8.187 -4.621 1.00 0.00 C ATOM 441 CE3 TRP A 33 -7.843 10.471 -5.421 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -7.072 7.795 -5.771 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -7.155 10.077 -6.581 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.773 8.741 -6.755 1.00 0.00 C ATOM 0 H TRP A 33 -8.166 9.147 -0.149 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.155 11.830 -0.537 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.490 10.912 -2.712 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -8.957 11.743 -2.881 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.271 8.080 -1.671 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.059 6.526 -3.331 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.134 11.503 -5.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -6.778 6.764 -5.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.920 10.807 -7.341 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.247 8.442 -7.650 1.00 0.00 H new ATOM 455 N ILE A 34 -11.253 9.418 -0.961 1.00 0.00 N ATOM 456 CA ILE A 34 -12.436 8.754 -0.326 1.00 0.00 C ATOM 457 C ILE A 34 -12.203 7.241 -0.180 1.00 0.00 C ATOM 458 O ILE A 34 -12.711 6.619 0.733 1.00 0.00 O ATOM 459 CB ILE A 34 -13.624 9.043 -1.262 1.00 0.00 C ATOM 460 CG1 ILE A 34 -13.347 8.497 -2.671 1.00 0.00 C ATOM 461 CG2 ILE A 34 -13.861 10.556 -1.340 1.00 0.00 C ATOM 462 CD1 ILE A 34 -14.615 8.612 -3.521 1.00 0.00 C ATOM 0 H ILE A 34 -11.143 9.245 -1.960 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.618 9.133 0.680 1.00 0.00 H new ATOM 0 HB ILE A 34 -14.510 8.550 -0.862 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -12.533 9.054 -3.135 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -13.028 7.456 -2.613 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -14.702 10.759 -2.003 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -14.082 10.941 -0.345 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.967 11.045 -1.728 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -14.419 8.225 -4.521 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -15.416 8.035 -3.059 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -14.914 9.658 -3.589 1.00 0.00 H new ATOM 474 N LEU A 35 -11.440 6.645 -1.069 1.00 0.00 N ATOM 475 CA LEU A 35 -11.178 5.172 -0.967 1.00 0.00 C ATOM 476 C LEU A 35 -10.479 4.861 0.363 1.00 0.00 C ATOM 477 O LEU A 35 -9.491 5.483 0.701 1.00 0.00 O ATOM 478 CB LEU A 35 -10.251 4.840 -2.145 1.00 0.00 C ATOM 479 CG LEU A 35 -11.060 4.293 -3.330 1.00 0.00 C ATOM 480 CD1 LEU A 35 -11.843 3.049 -2.901 1.00 0.00 C ATOM 481 CD2 LEU A 35 -12.038 5.361 -3.833 1.00 0.00 C ATOM 0 H LEU A 35 -10.990 7.112 -1.856 1.00 0.00 H new ATOM 0 HA LEU A 35 -12.097 4.587 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.707 5.734 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.508 4.105 -1.835 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.371 4.027 -4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -12.414 2.668 -3.748 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.148 2.282 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -12.525 3.310 -2.092 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -12.608 4.965 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -12.721 5.637 -3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -11.482 6.241 -4.154 1.00 0.00 H new ATOM 493 N PRO A 36 -11.017 3.905 1.085 1.00 0.00 N ATOM 494 CA PRO A 36 -10.428 3.523 2.390 1.00 0.00 C ATOM 495 C PRO A 36 -9.175 2.645 2.185 1.00 0.00 C ATOM 496 O PRO A 36 -8.092 3.146 1.948 1.00 0.00 O ATOM 497 CB PRO A 36 -11.564 2.760 3.083 1.00 0.00 C ATOM 498 CG PRO A 36 -12.425 2.233 1.975 1.00 0.00 C ATOM 499 CD PRO A 36 -12.210 3.109 0.764 1.00 0.00 C ATOM 0 HA PRO A 36 -10.085 4.373 2.980 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.174 1.948 3.697 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.132 3.416 3.743 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.165 1.199 1.749 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.474 2.241 2.270 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.057 2.511 -0.135 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.074 3.747 0.579 1.00 0.00 H new ATOM 507 N GLY A 37 -9.304 1.343 2.266 1.00 0.00 N ATOM 508 CA GLY A 37 -8.116 0.456 2.072 1.00 0.00 C ATOM 509 C GLY A 37 -7.317 0.382 3.376 1.00 0.00 C ATOM 510 O GLY A 37 -7.556 -0.473 4.208 1.00 0.00 O ATOM 0 H GLY A 37 -10.180 0.857 2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.438 -0.541 1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.488 0.842 1.269 1.00 0.00 H new ATOM 514 N CYS A 38 -6.370 1.270 3.563 1.00 0.00 N ATOM 515 CA CYS A 38 -5.551 1.250 4.819 1.00 0.00 C ATOM 516 C CYS A 38 -5.128 2.673 5.210 1.00 0.00 C ATOM 517 O CYS A 38 -4.763 3.468 4.369 1.00 0.00 O ATOM 518 CB CYS A 38 -4.324 0.401 4.472 1.00 0.00 C ATOM 519 SG CYS A 38 -3.437 1.137 3.071 1.00 0.00 S ATOM 0 H CYS A 38 -6.128 2.008 2.901 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.106 0.846 5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.663 0.332 5.336 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.632 -0.615 4.225 1.00 0.00 H new ATOM 524 N SER A 39 -5.170 3.007 6.475 1.00 0.00 N ATOM 525 CA SER A 39 -4.768 4.385 6.902 1.00 0.00 C ATOM 526 C SER A 39 -3.237 4.480 7.077 1.00 0.00 C ATOM 527 O SER A 39 -2.754 5.083 8.019 1.00 0.00 O ATOM 528 CB SER A 39 -5.477 4.609 8.242 1.00 0.00 C ATOM 529 OG SER A 39 -6.669 3.831 8.296 1.00 0.00 O ATOM 0 H SER A 39 -5.464 2.388 7.230 1.00 0.00 H new ATOM 0 HA SER A 39 -5.043 5.136 6.161 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.816 4.334 9.064 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.716 5.665 8.365 1.00 0.00 H new ATOM 0 HG SER A 39 -7.116 3.977 9.156 1.00 0.00 H new ATOM 535 N THR A 40 -2.475 3.898 6.183 1.00 0.00 N ATOM 536 CA THR A 40 -0.981 3.961 6.300 1.00 0.00 C ATOM 537 C THR A 40 -0.495 5.409 6.149 1.00 0.00 C ATOM 538 O THR A 40 -0.296 5.900 5.055 1.00 0.00 O ATOM 539 CB THR A 40 -0.451 3.078 5.162 1.00 0.00 C ATOM 540 OG1 THR A 40 -1.285 1.931 5.009 1.00 0.00 O ATOM 541 CG2 THR A 40 0.978 2.628 5.481 1.00 0.00 C ATOM 0 H THR A 40 -2.822 3.381 5.375 1.00 0.00 H new ATOM 0 HA THR A 40 -0.627 3.616 7.272 1.00 0.00 H new ATOM 0 HB THR A 40 -0.454 3.653 4.236 1.00 0.00 H new ATOM 0 HG1 THR A 40 -1.795 2.006 4.175 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.351 2.001 4.671 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.620 3.503 5.588 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.981 2.059 6.411 1.00 0.00 H new