USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot -150:sc= 1.07 USER MOD Set 1.2: A 26 THR OG1 : rot -112:sc= 1.18 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0417 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 99:sc= 1.19 USER MOD Single : A 19 THR OG1 : rot -148:sc= -2.56! USER MOD Single : A 28 ASN : amide:sc= -0.0596 X(o=-0.06,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0478 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.561 6.527 4.787 1.00 0.00 N ATOM 2 CA GLY A 1 -9.195 6.684 5.169 1.00 0.00 C ATOM 3 C GLY A 1 -8.370 6.999 3.948 1.00 0.00 C ATOM 4 O GLY A 1 -8.806 6.723 2.814 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.134 6.309 5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.100 7.485 5.903 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.831 5.773 5.643 1.00 0.00 H new ATOM 8 N GLY A 2 -7.192 7.535 4.149 1.00 0.00 N ATOM 9 CA GLY A 2 -6.337 7.932 3.048 1.00 0.00 C ATOM 10 C GLY A 2 -5.580 6.769 2.434 1.00 0.00 C ATOM 11 O GLY A 2 -4.343 6.770 2.386 1.00 0.00 O ATOM 0 H GLY A 2 -6.797 7.709 5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.943 8.410 2.279 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.624 8.677 3.400 1.00 0.00 H new ATOM 15 N GLY A 3 -6.315 5.795 1.964 1.00 0.00 N ATOM 16 CA GLY A 3 -5.735 4.644 1.345 1.00 0.00 C ATOM 17 C GLY A 3 -5.528 3.524 2.329 1.00 0.00 C ATOM 18 O GLY A 3 -6.493 2.864 2.745 1.00 0.00 O ATOM 0 H GLY A 3 -7.334 5.783 2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.381 4.302 0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.779 4.915 0.897 1.00 0.00 H new ATOM 22 N CYS A 4 -4.286 3.318 2.692 1.00 0.00 N ATOM 23 CA CYS A 4 -3.864 2.303 3.640 1.00 0.00 C ATOM 24 C CYS A 4 -2.583 2.788 4.287 1.00 0.00 C ATOM 25 O CYS A 4 -1.872 3.603 3.699 1.00 0.00 O ATOM 26 CB CYS A 4 -3.634 0.932 2.951 1.00 0.00 C ATOM 27 SG CYS A 4 -5.132 0.146 2.254 1.00 0.00 S ATOM 0 H CYS A 4 -3.510 3.869 2.326 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.645 2.152 4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.907 1.064 2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.190 0.250 3.676 1.00 0.00 H new ATOM 32 N GLY A 5 -2.295 2.330 5.480 1.00 0.00 N ATOM 33 CA GLY A 5 -1.108 2.779 6.170 1.00 0.00 C ATOM 34 C GLY A 5 -0.036 1.724 6.215 1.00 0.00 C ATOM 35 O GLY A 5 1.012 1.913 6.849 1.00 0.00 O ATOM 0 H GLY A 5 -2.860 1.652 5.991 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.718 3.668 5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.371 3.070 7.187 1.00 0.00 H new ATOM 39 N GLU A 6 -0.276 0.620 5.540 1.00 0.00 N ATOM 40 CA GLU A 6 0.680 -0.466 5.514 1.00 0.00 C ATOM 41 C GLU A 6 1.657 -0.265 4.370 1.00 0.00 C ATOM 42 O GLU A 6 1.433 0.589 3.499 1.00 0.00 O ATOM 43 CB GLU A 6 -0.008 -1.851 5.482 1.00 0.00 C ATOM 44 CG GLU A 6 -1.020 -2.062 4.363 1.00 0.00 C ATOM 45 CD GLU A 6 -1.669 -3.431 4.437 1.00 0.00 C ATOM 46 OE1 GLU A 6 -2.495 -3.663 5.338 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.374 -4.294 3.602 1.00 0.00 O ATOM 0 H GLU A 6 -1.126 0.451 5.002 1.00 0.00 H new ATOM 0 HA GLU A 6 1.248 -0.451 6.444 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.763 -2.617 5.398 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.511 -2.008 6.436 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.789 -1.292 4.420 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.524 -1.947 3.399 1.00 0.00 H new ATOM 54 N THR A 7 2.731 -0.996 4.371 1.00 0.00 N ATOM 55 CA THR A 7 3.745 -0.824 3.399 1.00 0.00 C ATOM 56 C THR A 7 3.852 -2.027 2.457 1.00 0.00 C ATOM 57 O THR A 7 3.327 -3.109 2.750 1.00 0.00 O ATOM 58 CB THR A 7 5.072 -0.576 4.106 1.00 0.00 C ATOM 59 OG1 THR A 7 5.291 -1.585 5.124 1.00 0.00 O ATOM 60 CG2 THR A 7 5.105 0.797 4.744 1.00 0.00 C ATOM 0 H THR A 7 2.921 -1.730 5.054 1.00 0.00 H new ATOM 0 HA THR A 7 3.486 0.035 2.780 1.00 0.00 H new ATOM 0 HB THR A 7 5.863 -0.630 3.358 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.147 -1.418 5.571 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.064 0.945 5.241 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.973 1.559 3.975 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.301 0.878 5.476 1.00 0.00 H new ATOM 68 N CYS A 8 4.509 -1.830 1.335 1.00 0.00 N ATOM 69 CA CYS A 8 4.701 -2.867 0.354 1.00 0.00 C ATOM 70 C CYS A 8 6.111 -2.820 -0.147 1.00 0.00 C ATOM 71 O CYS A 8 6.389 -3.137 -1.306 1.00 0.00 O ATOM 72 CB CYS A 8 3.751 -2.665 -0.793 1.00 0.00 C ATOM 73 SG CYS A 8 3.844 -1.025 -1.594 1.00 0.00 S ATOM 0 H CYS A 8 4.928 -0.936 1.079 1.00 0.00 H new ATOM 0 HA CYS A 8 4.508 -3.838 0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.944 -3.431 -1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.734 -2.820 -0.434 1.00 0.00 H new ATOM 78 N VAL A 9 7.004 -2.500 0.758 1.00 0.00 N ATOM 79 CA VAL A 9 8.430 -2.357 0.454 1.00 0.00 C ATOM 80 C VAL A 9 8.973 -3.685 -0.067 1.00 0.00 C ATOM 81 O VAL A 9 9.803 -3.725 -0.981 1.00 0.00 O ATOM 82 CB VAL A 9 9.257 -1.935 1.702 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.677 -1.546 1.316 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.578 -0.817 2.463 1.00 0.00 C ATOM 0 H VAL A 9 6.773 -2.328 1.736 1.00 0.00 H new ATOM 0 HA VAL A 9 8.527 -1.574 -0.298 1.00 0.00 H new ATOM 0 HB VAL A 9 9.314 -2.800 2.363 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.230 -1.256 2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.171 -2.395 0.843 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.648 -0.708 0.619 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.183 -0.547 3.329 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.467 0.051 1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.595 -1.149 2.796 1.00 0.00 H new ATOM 94 N GLY A 10 8.446 -4.762 0.486 1.00 0.00 N ATOM 95 CA GLY A 10 8.838 -6.089 0.086 1.00 0.00 C ATOM 96 C GLY A 10 8.271 -6.492 -1.265 1.00 0.00 C ATOM 97 O GLY A 10 8.762 -7.440 -1.895 1.00 0.00 O ATOM 0 H GLY A 10 7.739 -4.736 1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.926 -6.145 0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.507 -6.803 0.841 1.00 0.00 H new ATOM 101 N GLY A 11 7.258 -5.787 -1.724 1.00 0.00 N ATOM 102 CA GLY A 11 6.676 -6.111 -2.995 1.00 0.00 C ATOM 103 C GLY A 11 5.165 -5.975 -3.029 1.00 0.00 C ATOM 104 O GLY A 11 4.608 -5.578 -4.051 1.00 0.00 O ATOM 0 H GLY A 11 6.830 -4.998 -1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.107 -5.462 -3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.945 -7.134 -3.257 1.00 0.00 H new ATOM 108 N THR A 12 4.499 -6.254 -1.928 1.00 0.00 N ATOM 109 CA THR A 12 3.075 -6.258 -1.912 1.00 0.00 C ATOM 110 C THR A 12 2.575 -5.958 -0.512 1.00 0.00 C ATOM 111 O THR A 12 3.361 -5.847 0.442 1.00 0.00 O ATOM 112 CB THR A 12 2.490 -7.616 -2.459 1.00 0.00 C ATOM 113 OG1 THR A 12 1.047 -7.599 -2.518 1.00 0.00 O ATOM 114 CG2 THR A 12 2.960 -8.807 -1.635 1.00 0.00 C ATOM 0 H THR A 12 4.936 -6.480 -1.035 1.00 0.00 H new ATOM 0 HA THR A 12 2.720 -5.475 -2.582 1.00 0.00 H new ATOM 0 HB THR A 12 2.873 -7.725 -3.474 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.724 -8.457 -2.863 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.535 -9.723 -2.045 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.048 -8.866 -1.668 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.634 -8.686 -0.602 1.00 0.00 H new ATOM 122 N CYS A 13 1.314 -5.797 -0.425 1.00 0.00 N ATOM 123 CA CYS A 13 0.624 -5.451 0.793 1.00 0.00 C ATOM 124 C CYS A 13 0.113 -6.717 1.484 1.00 0.00 C ATOM 125 O CYS A 13 0.299 -7.843 0.978 1.00 0.00 O ATOM 126 CB CYS A 13 -0.535 -4.505 0.471 1.00 0.00 C ATOM 127 SG CYS A 13 -0.037 -3.011 -0.459 1.00 0.00 S ATOM 0 H CYS A 13 0.689 -5.903 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 13 1.312 -4.946 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.284 -5.047 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.011 -4.199 1.403 1.00 0.00 H new ATOM 132 N ASN A 14 -0.471 -6.559 2.643 1.00 0.00 N ATOM 133 CA ASN A 14 -1.027 -7.675 3.389 1.00 0.00 C ATOM 134 C ASN A 14 -2.512 -7.679 3.166 1.00 0.00 C ATOM 135 O ASN A 14 -3.147 -8.731 3.075 1.00 0.00 O ATOM 136 CB ASN A 14 -0.763 -7.543 4.889 1.00 0.00 C ATOM 137 CG ASN A 14 0.687 -7.348 5.234 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.438 -8.306 5.406 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.091 -6.116 5.363 1.00 0.00 N ATOM 0 H ASN A 14 -0.578 -5.655 3.103 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.558 -8.596 3.044 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.336 -6.701 5.277 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.130 -8.437 5.393 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.060 -5.921 5.615 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.438 -5.347 5.212 1.00 0.00 H new ATOM 146 N THR A 15 -3.069 -6.504 3.084 1.00 0.00 N ATOM 147 CA THR A 15 -4.461 -6.343 2.815 1.00 0.00 C ATOM 148 C THR A 15 -4.645 -6.239 1.303 1.00 0.00 C ATOM 149 O THR A 15 -4.075 -5.355 0.681 1.00 0.00 O ATOM 150 CB THR A 15 -4.975 -5.066 3.497 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.589 -5.091 4.876 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.488 -4.970 3.408 1.00 0.00 C ATOM 0 H THR A 15 -2.562 -5.627 3.204 1.00 0.00 H new ATOM 0 HA THR A 15 -5.023 -7.193 3.202 1.00 0.00 H new ATOM 0 HB THR A 15 -4.544 -4.202 2.991 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.781 -4.550 4.999 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.824 -4.057 3.899 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.790 -4.952 2.361 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.937 -5.833 3.900 1.00 0.00 H new ATOM 160 N PRO A 16 -5.450 -7.139 0.681 1.00 0.00 N ATOM 161 CA PRO A 16 -5.657 -7.163 -0.792 1.00 0.00 C ATOM 162 C PRO A 16 -6.456 -5.976 -1.311 1.00 0.00 C ATOM 163 O PRO A 16 -6.692 -5.799 -2.514 1.00 0.00 O ATOM 164 CB PRO A 16 -6.393 -8.475 -1.044 1.00 0.00 C ATOM 165 CG PRO A 16 -6.297 -9.246 0.229 1.00 0.00 C ATOM 166 CD PRO A 16 -6.186 -8.235 1.329 1.00 0.00 C ATOM 0 HA PRO A 16 -4.707 -7.093 -1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.433 -8.294 -1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.941 -9.025 -1.869 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.175 -9.876 0.368 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.429 -9.906 0.219 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.165 -7.912 1.684 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.649 -8.631 2.191 1.00 0.00 H new ATOM 174 N GLY A 17 -6.869 -5.211 -0.406 1.00 0.00 N ATOM 175 CA GLY A 17 -7.578 -3.995 -0.686 1.00 0.00 C ATOM 176 C GLY A 17 -6.620 -2.855 -0.817 1.00 0.00 C ATOM 177 O GLY A 17 -6.949 -1.781 -1.345 1.00 0.00 O ATOM 0 H GLY A 17 -6.734 -5.392 0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.152 -4.104 -1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.291 -3.790 0.112 1.00 0.00 H new ATOM 181 N CYS A 18 -5.431 -3.106 -0.380 1.00 0.00 N ATOM 182 CA CYS A 18 -4.396 -2.170 -0.432 1.00 0.00 C ATOM 183 C CYS A 18 -3.489 -2.559 -1.565 1.00 0.00 C ATOM 184 O CYS A 18 -3.124 -3.727 -1.717 1.00 0.00 O ATOM 185 CB CYS A 18 -3.645 -2.134 0.899 1.00 0.00 C ATOM 186 SG CYS A 18 -4.726 -1.838 2.344 1.00 0.00 S ATOM 0 H CYS A 18 -5.161 -3.999 0.032 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.788 -1.167 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.121 -3.080 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.887 -1.352 0.857 1.00 0.00 H new ATOM 191 N THR A 19 -3.195 -1.625 -2.391 1.00 0.00 N ATOM 192 CA THR A 19 -2.363 -1.853 -3.519 1.00 0.00 C ATOM 193 C THR A 19 -1.088 -1.043 -3.333 1.00 0.00 C ATOM 194 O THR A 19 -1.083 -0.054 -2.602 1.00 0.00 O ATOM 195 CB THR A 19 -3.126 -1.468 -4.788 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.397 -2.135 -4.746 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.399 -1.912 -6.042 1.00 0.00 C ATOM 0 H THR A 19 -3.529 -0.665 -2.304 1.00 0.00 H new ATOM 0 HA THR A 19 -2.088 -2.903 -3.616 1.00 0.00 H new ATOM 0 HB THR A 19 -3.226 -0.383 -4.822 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.685 -2.348 -5.658 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.975 -1.619 -6.920 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.417 -1.441 -6.079 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.282 -2.996 -6.030 1.00 0.00 H new ATOM 205 N CYS A 20 -0.041 -1.458 -3.951 1.00 0.00 N ATOM 206 CA CYS A 20 1.234 -0.904 -3.724 1.00 0.00 C ATOM 207 C CYS A 20 1.485 0.359 -4.527 1.00 0.00 C ATOM 208 O CYS A 20 1.244 0.430 -5.732 1.00 0.00 O ATOM 209 CB CYS A 20 2.286 -1.947 -4.028 1.00 0.00 C ATOM 210 SG CYS A 20 3.987 -1.467 -3.573 1.00 0.00 S ATOM 0 H CYS A 20 -0.053 -2.208 -4.642 1.00 0.00 H new ATOM 0 HA CYS A 20 1.286 -0.609 -2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.029 -2.867 -3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.259 -2.171 -5.094 1.00 0.00 H new ATOM 215 N SER A 21 1.890 1.353 -3.823 1.00 0.00 N ATOM 216 CA SER A 21 2.378 2.566 -4.330 1.00 0.00 C ATOM 217 C SER A 21 3.715 2.765 -3.618 1.00 0.00 C ATOM 218 O SER A 21 3.864 3.648 -2.759 1.00 0.00 O ATOM 219 CB SER A 21 1.397 3.662 -3.980 1.00 0.00 C ATOM 220 OG SER A 21 0.108 3.366 -4.515 1.00 0.00 O ATOM 0 H SER A 21 1.885 1.329 -2.803 1.00 0.00 H new ATOM 0 HA SER A 21 2.502 2.576 -5.413 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.332 3.769 -2.897 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.751 4.615 -4.374 1.00 0.00 H new ATOM 0 HG SER A 21 -0.363 4.202 -4.716 1.00 0.00 H new ATOM 226 N TRP A 22 4.624 1.846 -3.937 1.00 0.00 N ATOM 227 CA TRP A 22 5.910 1.634 -3.320 1.00 0.00 C ATOM 228 C TRP A 22 6.580 2.918 -2.825 1.00 0.00 C ATOM 229 O TRP A 22 6.614 3.943 -3.519 1.00 0.00 O ATOM 230 CB TRP A 22 6.818 0.846 -4.279 1.00 0.00 C ATOM 231 CG TRP A 22 8.026 0.215 -3.640 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.101 -1.044 -3.130 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.318 0.801 -3.436 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.351 -1.276 -2.621 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.117 -0.163 -2.794 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.873 2.043 -3.730 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.438 0.081 -2.443 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.183 2.283 -3.383 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.953 1.306 -2.746 1.00 0.00 C ATOM 0 H TRP A 22 4.457 1.184 -4.695 1.00 0.00 H new ATOM 0 HA TRP A 22 5.741 1.047 -2.417 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.227 0.063 -4.754 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.153 1.516 -5.070 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.291 -1.758 -3.127 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.659 -2.144 -2.182 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.286 2.805 -4.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.035 -0.671 -1.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.624 3.243 -3.607 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.978 1.526 -2.488 1.00 0.00 H new ATOM 250 N PRO A 23 7.118 2.863 -1.608 1.00 0.00 N ATOM 251 CA PRO A 23 7.101 1.652 -0.785 1.00 0.00 C ATOM 252 C PRO A 23 5.855 1.510 0.115 1.00 0.00 C ATOM 253 O PRO A 23 5.807 0.631 0.981 1.00 0.00 O ATOM 254 CB PRO A 23 8.371 1.816 0.077 1.00 0.00 C ATOM 255 CG PRO A 23 8.999 3.099 -0.370 1.00 0.00 C ATOM 256 CD PRO A 23 7.885 3.906 -0.956 1.00 0.00 C ATOM 0 HA PRO A 23 7.072 0.755 -1.403 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.123 1.850 1.138 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.052 0.976 -0.064 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.464 3.621 0.467 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.782 2.917 -1.107 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.308 4.430 -0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.243 4.658 -1.659 1.00 0.00 H new ATOM 264 N VAL A 24 4.843 2.321 -0.106 1.00 0.00 N ATOM 265 CA VAL A 24 3.686 2.311 0.765 1.00 0.00 C ATOM 266 C VAL A 24 2.413 1.835 0.058 1.00 0.00 C ATOM 267 O VAL A 24 2.260 1.988 -1.138 1.00 0.00 O ATOM 268 CB VAL A 24 3.448 3.693 1.413 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.597 4.064 2.327 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.274 4.760 0.353 1.00 0.00 C ATOM 0 H VAL A 24 4.797 2.990 -0.874 1.00 0.00 H new ATOM 0 HA VAL A 24 3.913 1.590 1.550 1.00 0.00 H new ATOM 0 HB VAL A 24 2.534 3.630 2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.407 5.041 2.772 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.690 3.318 3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.522 4.101 1.752 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.108 5.725 0.832 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.172 4.811 -0.263 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.417 4.514 -0.274 1.00 0.00 H new ATOM 280 N CYS A 25 1.524 1.241 0.788 1.00 0.00 N ATOM 281 CA CYS A 25 0.304 0.796 0.238 1.00 0.00 C ATOM 282 C CYS A 25 -0.760 1.896 0.225 1.00 0.00 C ATOM 283 O CYS A 25 -0.737 2.832 1.031 1.00 0.00 O ATOM 284 CB CYS A 25 -0.183 -0.378 1.028 1.00 0.00 C ATOM 285 SG CYS A 25 0.868 -1.849 0.930 1.00 0.00 S ATOM 0 H CYS A 25 1.633 1.055 1.785 1.00 0.00 H new ATOM 0 HA CYS A 25 0.481 0.511 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.273 -0.082 2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.183 -0.640 0.683 1.00 0.00 H new ATOM 290 N THR A 26 -1.643 1.792 -0.721 1.00 0.00 N ATOM 291 CA THR A 26 -2.779 2.652 -0.872 1.00 0.00 C ATOM 292 C THR A 26 -4.008 1.792 -1.023 1.00 0.00 C ATOM 293 O THR A 26 -3.946 0.617 -0.757 1.00 0.00 O ATOM 294 CB THR A 26 -2.618 3.534 -2.100 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.192 2.741 -3.226 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.644 4.655 -1.829 1.00 0.00 C ATOM 0 H THR A 26 -1.589 1.073 -1.442 1.00 0.00 H new ATOM 0 HA THR A 26 -2.870 3.296 0.003 1.00 0.00 H new ATOM 0 HB THR A 26 -3.583 3.982 -2.338 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.279 2.993 -3.476 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.544 5.274 -2.721 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.012 5.265 -1.004 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.672 4.237 -1.566 1.00 0.00 H new ATOM 304 N ARG A 27 -5.094 2.348 -1.476 1.00 0.00 N ATOM 305 CA ARG A 27 -6.297 1.632 -1.616 1.00 0.00 C ATOM 306 C ARG A 27 -6.719 1.729 -3.047 1.00 0.00 C ATOM 307 O ARG A 27 -6.635 2.795 -3.662 1.00 0.00 O ATOM 308 CB ARG A 27 -7.361 2.188 -0.690 1.00 0.00 C ATOM 309 CG ARG A 27 -8.682 1.454 -0.726 1.00 0.00 C ATOM 310 CD ARG A 27 -9.663 2.070 0.246 1.00 0.00 C ATOM 311 NE ARG A 27 -9.158 2.028 1.626 1.00 0.00 N ATOM 312 CZ ARG A 27 -9.912 1.853 2.713 1.00 0.00 C ATOM 313 NH1 ARG A 27 -11.239 1.808 2.622 1.00 0.00 N ATOM 314 NH2 ARG A 27 -9.340 1.758 3.896 1.00 0.00 N ATOM 0 H ARG A 27 -5.154 3.326 -1.758 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.154 0.587 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.979 2.170 0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.535 3.233 -0.946 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.094 1.486 -1.735 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.527 0.404 -0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.858 3.104 -0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.613 1.539 0.190 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.154 2.141 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.692 1.908 1.713 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.803 1.674 3.461 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.325 1.818 3.978 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.912 1.624 4.730 1.00 0.00 H new ATOM 328 N ASN A 28 -7.110 0.652 -3.572 1.00 0.00 N ATOM 329 CA ASN A 28 -7.490 0.573 -4.965 1.00 0.00 C ATOM 330 C ASN A 28 -8.821 -0.136 -5.199 1.00 0.00 C ATOM 331 O ASN A 28 -9.057 -1.248 -4.679 1.00 0.00 O ATOM 332 CB ASN A 28 -6.363 -0.078 -5.779 1.00 0.00 C ATOM 333 CG ASN A 28 -6.851 -0.756 -7.035 1.00 0.00 C ATOM 334 OD1 ASN A 28 -6.957 -0.143 -8.101 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.141 -2.028 -6.911 1.00 0.00 N ATOM 0 H ASN A 28 -7.187 -0.230 -3.066 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.643 1.596 -5.308 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.630 0.684 -6.046 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.849 -0.810 -5.155 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.471 -2.557 -7.718 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.036 -2.489 -6.007 1.00 0.00 H new ATOM 342 N GLY A 29 -9.686 0.529 -5.970 1.00 0.00 N ATOM 343 CA GLY A 29 -10.952 -0.035 -6.412 1.00 0.00 C ATOM 344 C GLY A 29 -11.903 -0.289 -5.282 1.00 0.00 C ATOM 345 O GLY A 29 -12.810 -1.116 -5.395 1.00 0.00 O ATOM 0 H GLY A 29 -9.521 1.479 -6.304 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.417 0.645 -7.126 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.763 -0.970 -6.939 1.00 0.00 H new ATOM 349 N LEU A 30 -11.701 0.402 -4.202 1.00 0.00 N ATOM 350 CA LEU A 30 -12.474 0.192 -3.022 1.00 0.00 C ATOM 351 C LEU A 30 -13.029 1.476 -2.462 1.00 0.00 C ATOM 352 O LEU A 30 -12.555 2.570 -2.814 1.00 0.00 O ATOM 353 CB LEU A 30 -11.652 -0.562 -1.982 1.00 0.00 C ATOM 354 CG LEU A 30 -11.437 -2.027 -2.279 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.503 -2.626 -1.272 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.752 -2.786 -2.262 1.00 0.00 C ATOM 0 H LEU A 30 -10.992 1.130 -4.117 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.335 -0.418 -3.295 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.679 -0.079 -1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -12.146 -0.471 -1.015 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.001 -2.107 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.355 -3.682 -1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.544 -2.109 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.929 -2.523 -0.274 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.568 -3.838 -2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -13.213 -2.694 -1.279 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.421 -2.372 -3.016 1.00 0.00 H new ATOM 368 N PRO A 31 -14.062 1.364 -1.606 1.00 0.00 N ATOM 369 CA PRO A 31 -14.670 2.506 -0.927 1.00 0.00 C ATOM 370 C PRO A 31 -13.640 3.278 -0.126 1.00 0.00 C ATOM 371 O PRO A 31 -12.777 2.691 0.548 1.00 0.00 O ATOM 372 CB PRO A 31 -15.709 1.875 0.009 1.00 0.00 C ATOM 373 CG PRO A 31 -15.996 0.536 -0.577 1.00 0.00 C ATOM 374 CD PRO A 31 -14.731 0.095 -1.255 1.00 0.00 C ATOM 0 HA PRO A 31 -15.105 3.218 -1.628 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.323 1.786 1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -16.612 2.483 0.063 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -16.290 -0.173 0.197 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -16.820 0.591 -1.288 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -14.114 -0.514 -0.594 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.939 -0.506 -2.140 1.00 0.00 H new ATOM 382 N VAL A 32 -13.717 4.571 -0.197 1.00 0.00 N ATOM 383 CA VAL A 32 -12.775 5.403 0.461 1.00 0.00 C ATOM 384 C VAL A 32 -13.202 5.620 1.890 1.00 0.00 C ATOM 385 O VAL A 32 -14.297 6.110 2.176 1.00 0.00 O ATOM 386 CB VAL A 32 -12.583 6.763 -0.238 1.00 0.00 C ATOM 387 CG1 VAL A 32 -11.459 7.565 0.414 1.00 0.00 C ATOM 388 CG2 VAL A 32 -12.333 6.589 -1.731 1.00 0.00 C ATOM 0 H VAL A 32 -14.438 5.074 -0.715 1.00 0.00 H new ATOM 0 HA VAL A 32 -11.814 4.889 0.425 1.00 0.00 H new ATOM 0 HB VAL A 32 -13.509 7.326 -0.119 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.347 8.519 -0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -11.700 7.744 1.462 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.526 7.005 0.347 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -12.202 7.567 -2.194 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -11.434 5.992 -1.882 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -13.185 6.083 -2.186 1.00 0.00 H new ATOM 398 N THR A 33 -12.379 5.171 2.747 1.00 0.00 N ATOM 399 CA THR A 33 -12.518 5.320 4.165 1.00 0.00 C ATOM 400 C THR A 33 -11.107 5.352 4.720 1.00 0.00 C ATOM 401 O THR A 33 -10.498 4.314 4.974 1.00 0.00 O ATOM 402 CB THR A 33 -13.320 4.144 4.784 1.00 0.00 C ATOM 403 OG1 THR A 33 -14.553 3.975 4.045 1.00 0.00 O ATOM 404 CG2 THR A 33 -13.655 4.419 6.244 1.00 0.00 C ATOM 0 H THR A 33 -11.538 4.659 2.481 1.00 0.00 H new ATOM 0 HA THR A 33 -13.070 6.228 4.408 1.00 0.00 H new ATOM 0 HB THR A 33 -12.710 3.242 4.730 1.00 0.00 H new ATOM 0 HG1 THR A 33 -15.065 3.233 4.429 1.00 0.00 H new ATOM 0 HG21 THR A 33 -14.217 3.579 6.653 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.733 4.549 6.811 1.00 0.00 H new ATOM 0 HG23 THR A 33 -14.255 5.326 6.315 1.00 0.00 H new TER 412 THR A 33