USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 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 4 HIS : no HD1:sc= -3.91 X(o=-4,f=-4.4!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= -0.101 USER MOD Set 2.1: A 2 GLN : amide:sc= -2.54! K(o=-2.2!,f=0.77) USER MOD Set 2.2: A 13 TYR OH : rot 179:sc= 0.301 USER MOD Single : A 7 GLN : amide:sc= -0.998 X(o=-1,f=-1.1) USER MOD Single : A 14 SER OG : rot 2:sc= 0.227 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -160:sc= -2.7! USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0224 USER MOD Single : A 26 GLN : amide:sc= -3.85! K(o=-3.8!,f=-0.7) USER MOD Single : A 29 ASN : amide:sc= -0.228 X(o=-0.23,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 74:sc= 0.615 USER MOD Single : A 34 GLN : amide:sc= -1.39 K(o=-1.4,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -6.466 3.655 -0.245 1.00 0.00 N ATOM 16 CA GLN A 2 -6.360 3.631 -1.718 1.00 0.00 C ATOM 17 C GLN A 2 -7.175 2.533 -2.392 1.00 0.00 C ATOM 18 O GLN A 2 -8.344 2.662 -2.722 1.00 0.00 O ATOM 19 CB GLN A 2 -4.887 3.454 -2.214 1.00 0.00 C ATOM 20 CG GLN A 2 -4.013 2.586 -1.268 1.00 0.00 C ATOM 21 CD GLN A 2 -3.391 3.373 -0.120 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.757 2.809 0.765 1.00 0.00 O ATOM 23 NE2 GLN A 2 -3.588 4.696 -0.136 1.00 0.00 N ATOM 0 HA GLN A 2 -6.759 4.605 -2.002 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.898 2.999 -3.204 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.427 4.437 -2.320 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.624 1.782 -0.857 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.219 2.117 -1.849 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.122 5.123 -0.893 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.204 5.278 0.609 1.00 0.00 H new ATOM 32 N SER A 3 -6.570 1.371 -2.637 1.00 0.00 N ATOM 33 CA SER A 3 -7.214 0.376 -3.458 1.00 0.00 C ATOM 34 C SER A 3 -6.521 -0.912 -3.187 1.00 0.00 C ATOM 35 O SER A 3 -5.535 -0.969 -2.456 1.00 0.00 O ATOM 36 CB SER A 3 -7.150 0.594 -4.995 1.00 0.00 C ATOM 0 H SER A 3 -5.651 1.109 -2.281 1.00 0.00 H new ATOM 0 HA SER A 3 -8.271 0.415 -3.195 1.00 0.00 H new ATOM 41 N HIS A 4 -7.020 -1.995 -3.797 1.00 0.00 N ATOM 42 CA HIS A 4 -6.347 -3.269 -3.734 1.00 0.00 C ATOM 43 C HIS A 4 -5.098 -3.207 -4.584 1.00 0.00 C ATOM 44 O HIS A 4 -5.138 -2.748 -5.721 1.00 0.00 O ATOM 45 CB HIS A 4 -7.260 -4.406 -4.243 1.00 0.00 C ATOM 46 CG HIS A 4 -6.826 -5.778 -3.805 1.00 0.00 C ATOM 47 ND1 HIS A 4 -7.656 -6.862 -3.915 1.00 0.00 N ATOM 48 CD2 HIS A 4 -5.732 -6.187 -3.119 1.00 0.00 C ATOM 49 CE1 HIS A 4 -7.091 -7.894 -3.300 1.00 0.00 C ATOM 50 NE2 HIS A 4 -5.931 -7.503 -2.817 1.00 0.00 N ATOM 0 H HIS A 4 -7.886 -2.000 -4.335 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.090 -3.478 -2.696 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.276 -4.228 -3.892 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.289 -4.375 -5.332 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.871 -5.589 -2.861 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.511 -8.885 -3.211 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.281 -8.093 -2.297 1.00 0.00 H new ATOM 59 N TYR A 5 -3.969 -3.614 -3.999 1.00 0.00 N ATOM 60 CA TYR A 5 -2.648 -3.726 -4.582 1.00 0.00 C ATOM 61 C TYR A 5 -2.002 -2.367 -4.737 1.00 0.00 C ATOM 62 O TYR A 5 -0.947 -2.233 -5.343 1.00 0.00 O ATOM 63 CB TYR A 5 -2.594 -4.558 -5.886 1.00 0.00 C ATOM 64 CG TYR A 5 -3.351 -5.853 -5.729 1.00 0.00 C ATOM 65 CD1 TYR A 5 -2.829 -6.933 -4.994 1.00 0.00 C ATOM 66 CD2 TYR A 5 -4.601 -6.002 -6.352 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.538 -8.139 -4.899 1.00 0.00 C ATOM 68 CE2 TYR A 5 -5.315 -7.202 -6.254 1.00 0.00 C ATOM 69 CZ TYR A 5 -4.778 -8.273 -5.532 1.00 0.00 C ATOM 70 OH TYR A 5 -5.542 -9.441 -5.346 1.00 0.00 O ATOM 0 H TYR A 5 -3.966 -3.896 -3.019 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.057 -4.301 -3.870 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.018 -3.981 -6.708 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.556 -4.768 -6.146 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.874 -6.832 -4.499 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.017 -5.179 -6.914 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.127 -8.964 -4.337 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.277 -7.301 -6.734 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.376 -9.371 -5.855 1.00 0.00 H new ATOM 80 N GLY A 6 -2.620 -1.328 -4.128 1.00 0.00 N ATOM 81 CA GLY A 6 -2.073 0.016 -4.050 1.00 0.00 C ATOM 82 C GLY A 6 -0.891 0.067 -3.148 1.00 0.00 C ATOM 83 O GLY A 6 -0.599 -0.891 -2.447 1.00 0.00 O ATOM 0 H GLY A 6 -3.529 -1.419 -3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.788 0.353 -5.046 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.839 0.702 -3.689 1.00 0.00 H new ATOM 87 N GLN A 7 -0.195 1.196 -3.106 1.00 0.00 N ATOM 88 CA GLN A 7 0.925 1.349 -2.217 1.00 0.00 C ATOM 89 C GLN A 7 0.475 1.983 -0.915 1.00 0.00 C ATOM 90 O GLN A 7 -0.472 2.763 -0.906 1.00 0.00 O ATOM 91 CB GLN A 7 1.984 2.199 -2.926 1.00 0.00 C ATOM 92 CG GLN A 7 3.295 2.360 -2.136 1.00 0.00 C ATOM 93 CD GLN A 7 4.318 3.037 -3.034 1.00 0.00 C ATOM 94 OE1 GLN A 7 3.994 3.679 -4.027 1.00 0.00 O ATOM 95 NE2 GLN A 7 5.610 2.863 -2.700 1.00 0.00 N ATOM 0 H GLN A 7 -0.395 2.014 -3.682 1.00 0.00 H new ATOM 0 HA GLN A 7 1.355 0.379 -1.968 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.208 1.748 -3.893 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.568 3.187 -3.124 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.126 2.955 -1.238 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.662 1.387 -1.809 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.854 2.325 -1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.345 3.270 -3.278 1.00 0.00 H new ATOM 104 N CYS A 8 1.135 1.648 0.209 1.00 0.00 N ATOM 105 CA CYS A 8 0.885 2.296 1.493 1.00 0.00 C ATOM 106 C CYS A 8 2.190 2.684 2.186 1.00 0.00 C ATOM 107 O CYS A 8 2.206 3.519 3.082 1.00 0.00 O ATOM 108 CB CYS A 8 -0.029 1.381 2.379 1.00 0.00 C ATOM 109 SG CYS A 8 0.298 1.284 4.176 1.00 0.00 S ATOM 0 H CYS A 8 1.852 0.923 0.244 1.00 0.00 H new ATOM 0 HA CYS A 8 0.350 3.231 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.058 1.717 2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.029 0.369 1.978 1.00 0.00 H new ATOM 114 N GLY A 9 3.344 2.121 1.779 1.00 0.00 N ATOM 115 CA GLY A 9 4.572 2.338 2.544 1.00 0.00 C ATOM 116 C GLY A 9 5.805 2.058 1.753 1.00 0.00 C ATOM 117 O GLY A 9 6.475 1.048 1.919 1.00 0.00 O ATOM 0 H GLY A 9 3.445 1.533 0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.598 3.370 2.895 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.561 1.701 3.428 1.00 0.00 H new ATOM 121 N GLY A 10 6.190 2.943 0.841 1.00 0.00 N ATOM 122 CA GLY A 10 7.479 2.807 0.188 1.00 0.00 C ATOM 123 C GLY A 10 8.093 4.146 0.198 1.00 0.00 C ATOM 124 O GLY A 10 7.405 5.139 0.380 1.00 0.00 O ATOM 0 H GLY A 10 5.637 3.747 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.107 2.088 0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.361 2.441 -0.832 1.00 0.00 H new ATOM 128 N ILE A 11 9.403 4.211 -0.058 1.00 0.00 N ATOM 129 CA ILE A 11 10.161 5.448 -0.168 1.00 0.00 C ATOM 130 C ILE A 11 9.579 6.387 -1.222 1.00 0.00 C ATOM 131 O ILE A 11 9.531 7.602 -1.059 1.00 0.00 O ATOM 132 CB ILE A 11 11.644 5.120 -0.396 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.375 4.931 0.959 1.00 0.00 C ATOM 134 CG2 ILE A 11 12.364 6.207 -1.231 1.00 0.00 C ATOM 135 CD1 ILE A 11 12.155 3.588 1.668 1.00 0.00 C ATOM 0 H ILE A 11 9.976 3.378 -0.197 1.00 0.00 H new ATOM 0 HA ILE A 11 10.083 5.999 0.769 1.00 0.00 H new ATOM 0 HB ILE A 11 11.678 4.189 -0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 11 13.444 5.058 0.792 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.060 5.729 1.632 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.410 5.930 -1.365 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.884 6.294 -2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.306 7.163 -0.711 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.716 3.574 2.603 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.094 3.458 1.879 1.00 0.00 H new ATOM 0 HD13 ILE A 11 12.499 2.777 1.026 1.00 0.00 H new ATOM 147 N GLY A 12 9.065 5.813 -2.325 1.00 0.00 N ATOM 148 CA GLY A 12 8.316 6.549 -3.333 1.00 0.00 C ATOM 149 C GLY A 12 6.844 6.427 -3.112 1.00 0.00 C ATOM 150 O GLY A 12 6.157 5.820 -3.923 1.00 0.00 O ATOM 0 H GLY A 12 9.164 4.819 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.604 7.600 -3.308 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.569 6.173 -4.324 1.00 0.00 H new ATOM 154 N TYR A 13 6.318 6.979 -2.009 1.00 0.00 N ATOM 155 CA TYR A 13 4.903 6.932 -1.733 1.00 0.00 C ATOM 156 C TYR A 13 4.414 8.278 -1.216 1.00 0.00 C ATOM 157 O TYR A 13 5.023 8.897 -0.351 1.00 0.00 O ATOM 158 CB TYR A 13 4.584 5.809 -0.709 1.00 0.00 C ATOM 159 CG TYR A 13 3.111 5.669 -0.567 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.345 5.504 -1.732 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.472 5.772 0.680 1.00 0.00 C ATOM 162 CE1 TYR A 13 0.962 5.476 -1.666 1.00 0.00 C ATOM 163 CE2 TYR A 13 1.075 5.750 0.747 1.00 0.00 C ATOM 164 CZ TYR A 13 0.348 5.620 -0.436 1.00 0.00 C ATOM 165 OH TYR A 13 -1.012 5.448 -0.443 1.00 0.00 O ATOM 0 H TYR A 13 6.868 7.463 -1.299 1.00 0.00 H new ATOM 0 HA TYR A 13 4.380 6.709 -2.663 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.019 4.866 -1.040 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.032 6.045 0.256 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.838 5.398 -2.687 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.057 5.868 1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.373 5.344 -2.561 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.569 5.832 1.697 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.359 5.550 0.468 1.00 0.00 H new ATOM 175 N SER A 14 3.292 8.784 -1.754 1.00 0.00 N ATOM 176 CA SER A 14 2.742 10.067 -1.340 1.00 0.00 C ATOM 177 C SER A 14 1.236 10.049 -1.417 1.00 0.00 C ATOM 178 O SER A 14 0.622 10.647 -2.295 1.00 0.00 O ATOM 179 CB SER A 14 3.288 11.247 -2.180 1.00 0.00 C ATOM 180 OG SER A 14 4.670 11.449 -1.893 1.00 0.00 O ATOM 0 H SER A 14 2.752 8.314 -2.480 1.00 0.00 H new ATOM 0 HA SER A 14 3.057 10.221 -0.308 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.155 11.041 -3.242 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.725 12.154 -1.958 1.00 0.00 H new ATOM 0 HG SER A 14 4.973 10.773 -1.251 1.00 0.00 H new ATOM 186 N GLY A 15 0.583 9.320 -0.496 1.00 0.00 N ATOM 187 CA GLY A 15 -0.865 9.232 -0.476 1.00 0.00 C ATOM 188 C GLY A 15 -1.340 8.653 0.829 1.00 0.00 C ATOM 189 O GLY A 15 -0.549 8.532 1.760 1.00 0.00 O ATOM 0 H GLY A 15 1.046 8.787 0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.297 10.222 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.209 8.611 -1.303 1.00 0.00 H new ATOM 193 N PRO A 16 -2.622 8.317 0.970 1.00 0.00 N ATOM 194 CA PRO A 16 -3.181 7.669 2.156 1.00 0.00 C ATOM 195 C PRO A 16 -2.391 6.508 2.770 1.00 0.00 C ATOM 196 O PRO A 16 -2.161 5.517 2.098 1.00 0.00 O ATOM 197 CB PRO A 16 -4.604 7.242 1.727 1.00 0.00 C ATOM 198 CG PRO A 16 -4.830 7.786 0.300 1.00 0.00 C ATOM 199 CD PRO A 16 -3.657 8.716 0.016 1.00 0.00 C ATOM 0 HA PRO A 16 -3.154 8.379 2.983 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.703 6.157 1.746 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.350 7.642 2.414 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.869 6.974 -0.426 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.778 8.320 0.231 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.309 8.611 -1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.939 9.760 0.152 1.00 0.00 H new ATOM 207 N THR A 17 -2.068 6.519 4.071 1.00 0.00 N ATOM 208 CA THR A 17 -1.201 5.488 4.676 1.00 0.00 C ATOM 209 C THR A 17 -2.011 4.298 5.173 1.00 0.00 C ATOM 210 O THR A 17 -1.779 3.687 6.210 1.00 0.00 O ATOM 211 CB THR A 17 -0.327 6.071 5.782 1.00 0.00 C ATOM 212 OG1 THR A 17 0.423 7.148 5.235 1.00 0.00 O ATOM 213 CG2 THR A 17 0.690 5.059 6.337 1.00 0.00 C ATOM 0 H THR A 17 -2.392 7.229 4.728 1.00 0.00 H new ATOM 0 HA THR A 17 -0.535 5.124 3.894 1.00 0.00 H new ATOM 0 HB THR A 17 -0.992 6.376 6.590 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.991 7.538 5.932 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.283 5.531 7.120 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.161 4.201 6.750 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.348 4.727 5.534 1.00 0.00 H new ATOM 221 N VAL A 18 -3.084 3.956 4.453 1.00 0.00 N ATOM 222 CA VAL A 18 -4.008 2.936 4.898 1.00 0.00 C ATOM 223 C VAL A 18 -4.481 2.267 3.634 1.00 0.00 C ATOM 224 O VAL A 18 -4.826 2.903 2.640 1.00 0.00 O ATOM 225 CB VAL A 18 -5.230 3.479 5.660 1.00 0.00 C ATOM 226 CG1 VAL A 18 -6.055 2.325 6.278 1.00 0.00 C ATOM 227 CG2 VAL A 18 -4.828 4.429 6.803 1.00 0.00 C ATOM 0 H VAL A 18 -3.325 4.379 3.557 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.502 2.274 5.601 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.822 4.026 4.926 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.913 2.736 6.811 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.403 1.662 5.486 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.431 1.763 6.973 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.724 4.786 7.311 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.196 3.896 7.513 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.280 5.278 6.395 1.00 0.00 H new ATOM 237 N CYS A 19 -4.562 0.948 3.628 1.00 0.00 N ATOM 238 CA CYS A 19 -4.991 0.198 2.479 1.00 0.00 C ATOM 239 C CYS A 19 -6.498 0.188 2.368 1.00 0.00 C ATOM 240 O CYS A 19 -7.167 0.404 3.362 1.00 0.00 O ATOM 241 CB CYS A 19 -4.349 -1.174 2.631 1.00 0.00 C ATOM 242 SG CYS A 19 -2.590 -0.988 2.258 1.00 0.00 S ATOM 0 H CYS A 19 -4.327 0.369 4.434 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.674 0.640 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.489 -1.554 3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.812 -1.892 1.954 1.00 0.00 H new ATOM 247 N ALA A 20 -7.075 0.020 1.145 1.00 0.00 N ATOM 248 CA ALA A 20 -8.512 -0.073 0.843 1.00 0.00 C ATOM 249 C ALA A 20 -9.412 -0.652 1.931 1.00 0.00 C ATOM 250 O ALA A 20 -8.977 -1.458 2.730 1.00 0.00 O ATOM 251 CB ALA A 20 -8.790 -0.902 -0.431 1.00 0.00 C ATOM 0 H ALA A 20 -6.506 -0.057 0.302 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.768 0.980 0.727 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.864 -0.942 -0.612 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.295 -0.436 -1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.407 -1.914 -0.298 1.00 0.00 H new ATOM 257 N SER A 21 -10.714 -0.330 1.975 1.00 0.00 N ATOM 258 CA SER A 21 -11.590 -0.751 3.074 1.00 0.00 C ATOM 259 C SER A 21 -11.891 -2.241 3.119 1.00 0.00 C ATOM 260 O SER A 21 -12.668 -2.718 3.934 1.00 0.00 O ATOM 261 CB SER A 21 -12.931 0.006 2.991 1.00 0.00 C ATOM 262 OG SER A 21 -12.625 1.394 2.896 1.00 0.00 O ATOM 0 H SER A 21 -11.183 0.223 1.258 1.00 0.00 H new ATOM 0 HA SER A 21 -11.037 -0.514 3.983 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.505 -0.322 2.124 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.541 -0.194 3.872 1.00 0.00 H new ATOM 0 HG SER A 21 -13.457 1.909 2.839 1.00 0.00 H new ATOM 268 N GLY A 22 -11.239 -2.993 2.218 1.00 0.00 N ATOM 269 CA GLY A 22 -11.186 -4.438 2.139 1.00 0.00 C ATOM 270 C GLY A 22 -9.774 -4.947 2.000 1.00 0.00 C ATOM 271 O GLY A 22 -9.588 -6.119 1.707 1.00 0.00 O ATOM 0 H GLY A 22 -10.696 -2.559 1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.639 -4.866 3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.778 -4.776 1.289 1.00 0.00 H new ATOM 275 N THR A 23 -8.745 -4.081 2.122 1.00 0.00 N ATOM 276 CA THR A 23 -7.347 -4.469 1.941 1.00 0.00 C ATOM 277 C THR A 23 -6.472 -3.982 3.099 1.00 0.00 C ATOM 278 O THR A 23 -6.698 -2.920 3.669 1.00 0.00 O ATOM 279 CB THR A 23 -6.692 -3.975 0.643 1.00 0.00 C ATOM 280 OG1 THR A 23 -6.567 -2.578 0.563 1.00 0.00 O ATOM 281 CG2 THR A 23 -7.436 -4.409 -0.624 1.00 0.00 C ATOM 0 H THR A 23 -8.870 -3.095 2.349 1.00 0.00 H new ATOM 0 HA THR A 23 -7.397 -5.557 1.899 1.00 0.00 H new ATOM 0 HB THR A 23 -5.708 -4.441 0.689 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.450 -2.313 -0.373 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.916 -4.024 -1.501 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.470 -5.497 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.452 -4.015 -0.602 1.00 0.00 H new ATOM 289 N THR A 24 -5.403 -4.717 3.430 1.00 0.00 N ATOM 290 CA THR A 24 -4.455 -4.441 4.516 1.00 0.00 C ATOM 291 C THR A 24 -3.095 -3.996 3.990 1.00 0.00 C ATOM 292 O THR A 24 -2.763 -4.247 2.839 1.00 0.00 O ATOM 293 CB THR A 24 -4.265 -5.667 5.404 1.00 0.00 C ATOM 294 OG1 THR A 24 -3.319 -5.464 6.449 1.00 0.00 O ATOM 295 CG2 THR A 24 -3.795 -6.862 4.557 1.00 0.00 C ATOM 0 H THR A 24 -5.163 -5.567 2.919 1.00 0.00 H new ATOM 0 HA THR A 24 -4.886 -3.628 5.100 1.00 0.00 H new ATOM 0 HB THR A 24 -5.235 -5.861 5.862 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.242 -6.282 6.984 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.662 -7.733 5.199 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.542 -7.084 3.795 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.848 -6.617 4.076 1.00 0.00 H new ATOM 303 N CYS A 25 -2.263 -3.317 4.809 1.00 0.00 N ATOM 304 CA CYS A 25 -0.950 -2.828 4.409 1.00 0.00 C ATOM 305 C CYS A 25 0.125 -3.791 4.843 1.00 0.00 C ATOM 306 O CYS A 25 0.417 -3.938 6.028 1.00 0.00 O ATOM 307 CB CYS A 25 -0.652 -1.429 5.016 1.00 0.00 C ATOM 308 SG CYS A 25 0.880 -0.641 4.421 1.00 0.00 S ATOM 0 H CYS A 25 -2.499 -3.097 5.777 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.955 -2.743 3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.491 -0.769 4.797 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.596 -1.525 6.100 1.00 0.00 H new ATOM 313 N GLN A 26 0.751 -4.475 3.876 1.00 0.00 N ATOM 314 CA GLN A 26 1.812 -5.408 4.169 1.00 0.00 C ATOM 315 C GLN A 26 3.020 -4.941 3.389 1.00 0.00 C ATOM 316 O GLN A 26 2.965 -4.626 2.196 1.00 0.00 O ATOM 317 CB GLN A 26 1.448 -6.875 3.825 1.00 0.00 C ATOM 318 CG GLN A 26 0.039 -7.294 4.321 1.00 0.00 C ATOM 319 CD GLN A 26 -0.353 -8.675 3.788 1.00 0.00 C ATOM 320 OE1 GLN A 26 0.416 -9.631 3.809 1.00 0.00 O ATOM 321 NE2 GLN A 26 -1.600 -8.801 3.288 1.00 0.00 N ATOM 0 H GLN A 26 0.529 -4.389 2.884 1.00 0.00 H new ATOM 0 HA GLN A 26 2.007 -5.418 5.241 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.500 -7.010 2.745 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.192 -7.539 4.265 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.024 -7.305 5.411 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.696 -6.556 3.999 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.229 -7.998 3.277 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.914 -9.699 2.921 1.00 0.00 H new ATOM 330 N VAL A 27 4.152 -4.825 4.097 1.00 0.00 N ATOM 331 CA VAL A 27 5.431 -4.453 3.537 1.00 0.00 C ATOM 332 C VAL A 27 5.918 -5.440 2.494 1.00 0.00 C ATOM 333 O VAL A 27 5.708 -6.643 2.602 1.00 0.00 O ATOM 334 CB VAL A 27 6.477 -4.191 4.618 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.791 -3.666 3.995 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.919 -3.167 5.632 1.00 0.00 C ATOM 0 H VAL A 27 4.190 -4.995 5.102 1.00 0.00 H new ATOM 0 HA VAL A 27 5.276 -3.509 3.015 1.00 0.00 H new ATOM 0 HB VAL A 27 6.698 -5.127 5.131 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.521 -3.486 4.784 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.184 -4.406 3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.595 -2.735 3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.664 -2.978 6.405 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.686 -2.235 5.117 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.013 -3.565 6.090 1.00 0.00 H new ATOM 346 N LEU A 28 6.565 -4.932 1.433 1.00 0.00 N ATOM 347 CA LEU A 28 7.106 -5.753 0.378 1.00 0.00 C ATOM 348 C LEU A 28 8.606 -5.836 0.577 1.00 0.00 C ATOM 349 O LEU A 28 9.174 -6.839 0.995 1.00 0.00 O ATOM 350 CB LEU A 28 6.781 -5.117 -1.008 1.00 0.00 C ATOM 351 CG LEU A 28 6.109 -6.072 -2.005 1.00 0.00 C ATOM 352 CD1 LEU A 28 6.702 -7.486 -1.973 1.00 0.00 C ATOM 353 CD2 LEU A 28 4.610 -6.088 -1.731 1.00 0.00 C ATOM 0 H LEU A 28 6.720 -3.933 1.297 1.00 0.00 H new ATOM 0 HA LEU A 28 6.667 -6.750 0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.131 -4.256 -0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.706 -4.744 -1.448 1.00 0.00 H new ATOM 0 HG LEU A 28 6.298 -5.704 -3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.186 -8.114 -2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.762 -7.441 -2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.580 -7.909 -0.976 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.119 -6.763 -2.432 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.430 -6.430 -0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.207 -5.082 -1.853 1.00 0.00 H new ATOM 365 N ASN A 29 9.290 -4.723 0.287 1.00 0.00 N ATOM 366 CA ASN A 29 10.726 -4.632 0.256 1.00 0.00 C ATOM 367 C ASN A 29 11.053 -3.457 1.155 1.00 0.00 C ATOM 368 O ASN A 29 10.140 -2.701 1.485 1.00 0.00 O ATOM 369 CB ASN A 29 11.278 -4.353 -1.181 1.00 0.00 C ATOM 370 CG ASN A 29 10.577 -5.215 -2.226 1.00 0.00 C ATOM 371 OD1 ASN A 29 10.628 -6.439 -2.194 1.00 0.00 O ATOM 372 ND2 ASN A 29 9.921 -4.573 -3.219 1.00 0.00 N ATOM 0 H ASN A 29 8.830 -3.841 0.062 1.00 0.00 H new ATOM 0 HA ASN A 29 11.178 -5.571 0.576 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.142 -3.300 -1.426 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.350 -4.550 -1.205 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.460 -5.108 -3.955 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.887 -3.554 -3.232 1.00 0.00 H new ATOM 379 N PRO A 30 12.291 -3.161 1.530 1.00 0.00 N ATOM 380 CA PRO A 30 12.589 -2.041 2.434 1.00 0.00 C ATOM 381 C PRO A 30 12.381 -0.681 1.764 1.00 0.00 C ATOM 382 O PRO A 30 12.674 0.350 2.356 1.00 0.00 O ATOM 383 CB PRO A 30 14.083 -2.253 2.784 1.00 0.00 C ATOM 384 CG PRO A 30 14.391 -3.719 2.451 1.00 0.00 C ATOM 385 CD PRO A 30 13.440 -4.037 1.306 1.00 0.00 C ATOM 0 HA PRO A 30 11.931 -2.030 3.303 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.718 -1.580 2.208 1.00 0.00 H new ATOM 0 HB3 PRO A 30 14.271 -2.044 3.837 1.00 0.00 H new ATOM 0 HG2 PRO A 30 15.432 -3.852 2.156 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.217 -4.369 3.308 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.904 -3.843 0.339 1.00 0.00 H new ATOM 0 HD3 PRO A 30 13.146 -5.087 1.314 1.00 0.00 H new ATOM 393 N TYR A 31 11.875 -0.677 0.519 1.00 0.00 N ATOM 394 CA TYR A 31 11.594 0.478 -0.297 1.00 0.00 C ATOM 395 C TYR A 31 10.176 0.453 -0.870 1.00 0.00 C ATOM 396 O TYR A 31 9.777 1.362 -1.596 1.00 0.00 O ATOM 397 CB TYR A 31 12.663 0.601 -1.428 1.00 0.00 C ATOM 398 CG TYR A 31 13.931 1.212 -0.874 1.00 0.00 C ATOM 399 CD1 TYR A 31 14.837 0.467 -0.096 1.00 0.00 C ATOM 400 CD2 TYR A 31 14.219 2.565 -1.123 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.940 1.086 0.513 1.00 0.00 C ATOM 402 CE2 TYR A 31 15.337 3.179 -0.543 1.00 0.00 C ATOM 403 CZ TYR A 31 16.181 2.446 0.291 1.00 0.00 C ATOM 404 OH TYR A 31 17.257 3.105 0.911 1.00 0.00 O ATOM 0 H TYR A 31 11.642 -1.547 0.040 1.00 0.00 H new ATOM 0 HA TYR A 31 11.651 1.361 0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.876 -0.382 -1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.277 1.217 -2.240 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.682 -0.594 0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.571 3.138 -1.769 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.599 0.515 1.150 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.545 4.220 -0.742 1.00 0.00 H new ATOM 0 HH TYR A 31 17.266 4.046 0.637 1.00 0.00 H new ATOM 414 N TYR A 32 9.346 -0.564 -0.548 1.00 0.00 N ATOM 415 CA TYR A 32 8.010 -0.664 -1.119 1.00 0.00 C ATOM 416 C TYR A 32 7.079 -1.453 -0.194 1.00 0.00 C ATOM 417 O TYR A 32 7.496 -2.438 0.397 1.00 0.00 O ATOM 418 CB TYR A 32 8.083 -1.296 -2.548 1.00 0.00 C ATOM 419 CG TYR A 32 6.728 -1.408 -3.195 1.00 0.00 C ATOM 420 CD1 TYR A 32 6.066 -0.249 -3.614 1.00 0.00 C ATOM 421 CD2 TYR A 32 6.100 -2.647 -3.379 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.757 -0.315 -4.111 1.00 0.00 C ATOM 423 CE2 TYR A 32 4.799 -2.725 -3.894 1.00 0.00 C ATOM 424 CZ TYR A 32 4.119 -1.550 -4.236 1.00 0.00 C ATOM 425 OH TYR A 32 2.808 -1.585 -4.740 1.00 0.00 O ATOM 0 H TYR A 32 9.587 -1.314 0.100 1.00 0.00 H new ATOM 0 HA TYR A 32 7.591 0.337 -1.216 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.734 -0.690 -3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.534 -2.286 -2.482 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.568 0.705 -3.554 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.626 -3.554 -3.120 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.242 0.590 -4.397 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.324 -3.686 -4.026 1.00 0.00 H new ATOM 0 HH TYR A 32 2.494 -2.513 -4.771 1.00 0.00 H new ATOM 435 N SER A 33 5.790 -1.070 -0.080 1.00 0.00 N ATOM 436 CA SER A 33 4.784 -1.810 0.684 1.00 0.00 C ATOM 437 C SER A 33 3.475 -1.624 -0.016 1.00 0.00 C ATOM 438 O SER A 33 3.166 -0.504 -0.426 1.00 0.00 O ATOM 439 CB SER A 33 4.502 -1.301 2.121 1.00 0.00 C ATOM 440 OG SER A 33 5.699 -1.234 2.881 1.00 0.00 O ATOM 0 H SER A 33 5.422 -0.228 -0.523 1.00 0.00 H new ATOM 0 HA SER A 33 5.176 -2.825 0.751 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.039 -0.315 2.077 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.791 -1.965 2.613 1.00 0.00 H new ATOM 0 HG SER A 33 6.232 -0.467 2.584 1.00 0.00 H new ATOM 446 N GLN A 34 2.667 -2.687 -0.146 1.00 0.00 N ATOM 447 CA GLN A 34 1.452 -2.631 -0.930 1.00 0.00 C ATOM 448 C GLN A 34 0.239 -2.966 -0.072 1.00 0.00 C ATOM 449 O GLN A 34 0.323 -3.195 1.133 1.00 0.00 O ATOM 450 CB GLN A 34 1.524 -3.583 -2.157 1.00 0.00 C ATOM 451 CG GLN A 34 1.274 -5.083 -1.857 1.00 0.00 C ATOM 452 CD GLN A 34 1.247 -5.963 -3.108 1.00 0.00 C ATOM 453 OE1 GLN A 34 1.896 -6.997 -3.220 1.00 0.00 O ATOM 454 NE2 GLN A 34 0.422 -5.573 -4.102 1.00 0.00 N ATOM 0 H GLN A 34 2.845 -3.593 0.288 1.00 0.00 H new ATOM 0 HA GLN A 34 1.347 -1.611 -1.300 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.793 -3.252 -2.895 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.508 -3.482 -2.615 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.053 -5.445 -1.185 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.325 -5.186 -1.330 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.118 -4.713 -4.009 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.338 -6.139 -4.947 1.00 0.00 H new ATOM 463 N CYS A 35 -0.943 -2.979 -0.713 1.00 0.00 N ATOM 464 CA CYS A 35 -2.231 -3.184 -0.089 1.00 0.00 C ATOM 465 C CYS A 35 -2.945 -4.438 -0.562 1.00 0.00 C ATOM 466 O CYS A 35 -3.119 -4.647 -1.755 1.00 0.00 O ATOM 467 CB CYS A 35 -3.150 -1.994 -0.436 1.00 0.00 C ATOM 468 SG CYS A 35 -2.588 -0.455 0.318 1.00 0.00 S ATOM 0 H CYS A 35 -1.013 -2.840 -1.721 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.038 -3.280 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.191 -1.872 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.164 -2.211 -0.101 1.00 0.00 H new ATOM 473 N LEU A 36 -3.408 -5.315 0.332 1.00 0.00 N ATOM 474 CA LEU A 36 -3.925 -6.620 -0.043 1.00 0.00 C ATOM 475 C LEU A 36 -5.307 -6.895 0.566 1.00 0.00 C ATOM 476 O LEU A 36 -5.414 -6.858 1.816 1.00 0.00 O ATOM 477 CB LEU A 36 -3.051 -7.785 0.450 1.00 0.00 C ATOM 478 CG LEU A 36 -1.549 -7.689 0.141 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.308 -7.521 -1.363 1.00 0.00 C ATOM 480 CD2 LEU A 36 -0.831 -6.616 0.979 1.00 0.00 C ATOM 481 OXT LEU A 36 -6.259 -7.154 -0.210 1.00 0.00 O ATOM 0 H LEU A 36 -3.432 -5.134 1.335 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.952 -6.577 -1.132 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.173 -7.871 1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.432 -8.707 0.012 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.099 -8.635 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.237 -7.456 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.720 -8.378 -1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.795 -6.610 -1.710 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.227 -6.596 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.274 -5.641 0.777 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.937 -6.851 2.038 1.00 0.00 H new