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 19 THR OG1 : rot -77:sc= 0.155 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.124 X(o=0.28,f=-0.056) USER MOD Set 2.1: A 21 SER OG : rot -130:sc= 1.06 USER MOD Set 2.2: A 26 THR OG1 : rot -111:sc= 1.17 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= -0.0507 USER MOD Single : A 14 ASN : amide:sc= -1.22! K(o=-1.2!,f=-0.025) USER MOD Single : A 15 THR OG1 : rot 130:sc= 1.19 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.003 8.681 5.209 1.00 0.00 N ATOM 2 CA GLY A 1 -5.627 9.066 5.407 1.00 0.00 C ATOM 3 C GLY A 1 -4.910 9.127 4.081 1.00 0.00 C ATOM 4 O GLY A 1 -5.354 9.825 3.166 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.488 8.642 6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.580 10.037 5.900 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.132 8.351 6.064 1.00 0.00 H new ATOM 8 N GLY A 2 -3.865 8.357 3.952 1.00 0.00 N ATOM 9 CA GLY A 2 -3.124 8.300 2.717 1.00 0.00 C ATOM 10 C GLY A 2 -3.385 6.997 2.001 1.00 0.00 C ATOM 11 O GLY A 2 -2.547 6.503 1.237 1.00 0.00 O ATOM 0 H GLY A 2 -3.503 7.755 4.692 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.408 9.136 2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.058 8.402 2.921 1.00 0.00 H new ATOM 15 N GLY A 3 -4.533 6.423 2.278 1.00 0.00 N ATOM 16 CA GLY A 3 -4.919 5.188 1.672 1.00 0.00 C ATOM 17 C GLY A 3 -4.865 4.082 2.679 1.00 0.00 C ATOM 18 O GLY A 3 -5.869 3.761 3.316 1.00 0.00 O ATOM 0 H GLY A 3 -5.218 6.805 2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.927 5.272 1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.257 4.962 0.836 1.00 0.00 H new ATOM 22 N CYS A 4 -3.698 3.540 2.862 1.00 0.00 N ATOM 23 CA CYS A 4 -3.479 2.475 3.805 1.00 0.00 C ATOM 24 C CYS A 4 -2.220 2.735 4.586 1.00 0.00 C ATOM 25 O CYS A 4 -1.312 3.410 4.102 1.00 0.00 O ATOM 26 CB CYS A 4 -3.379 1.113 3.097 1.00 0.00 C ATOM 27 SG CYS A 4 -4.931 0.502 2.390 1.00 0.00 S ATOM 0 H CYS A 4 -2.859 3.826 2.357 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.332 2.444 4.483 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.639 1.188 2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.007 0.377 3.809 1.00 0.00 H new ATOM 32 N GLY A 5 -2.157 2.190 5.780 1.00 0.00 N ATOM 33 CA GLY A 5 -0.976 2.303 6.606 1.00 0.00 C ATOM 34 C GLY A 5 -0.109 1.092 6.401 1.00 0.00 C ATOM 35 O GLY A 5 0.764 0.764 7.209 1.00 0.00 O ATOM 0 H GLY A 5 -2.918 1.659 6.204 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.424 3.207 6.350 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.259 2.389 7.655 1.00 0.00 H new ATOM 39 N GLU A 6 -0.390 0.419 5.323 1.00 0.00 N ATOM 40 CA GLU A 6 0.307 -0.748 4.912 1.00 0.00 C ATOM 41 C GLU A 6 1.447 -0.319 4.034 1.00 0.00 C ATOM 42 O GLU A 6 1.346 0.686 3.313 1.00 0.00 O ATOM 43 CB GLU A 6 -0.620 -1.638 4.103 1.00 0.00 C ATOM 44 CG GLU A 6 -1.870 -2.064 4.812 1.00 0.00 C ATOM 45 CD GLU A 6 -1.608 -2.909 6.011 1.00 0.00 C ATOM 46 OE1 GLU A 6 -1.422 -4.122 5.854 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.597 -2.393 7.125 1.00 0.00 O ATOM 0 H GLU A 6 -1.142 0.685 4.687 1.00 0.00 H new ATOM 0 HA GLU A 6 0.667 -1.296 5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.900 -1.111 3.191 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.070 -2.529 3.801 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.427 -1.178 5.115 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.503 -2.617 4.118 1.00 0.00 H new ATOM 54 N THR A 7 2.489 -1.041 4.070 1.00 0.00 N ATOM 55 CA THR A 7 3.631 -0.745 3.298 1.00 0.00 C ATOM 56 C THR A 7 4.060 -1.958 2.494 1.00 0.00 C ATOM 57 O THR A 7 3.894 -3.101 2.936 1.00 0.00 O ATOM 58 CB THR A 7 4.756 -0.268 4.189 1.00 0.00 C ATOM 59 OG1 THR A 7 4.806 -1.056 5.405 1.00 0.00 O ATOM 60 CG2 THR A 7 4.642 1.211 4.503 1.00 0.00 C ATOM 0 H THR A 7 2.580 -1.876 4.649 1.00 0.00 H new ATOM 0 HA THR A 7 3.382 0.054 2.600 1.00 0.00 H new ATOM 0 HB THR A 7 5.690 -0.407 3.645 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.540 -0.737 5.971 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.470 1.511 5.145 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.676 1.783 3.576 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.698 1.403 5.014 1.00 0.00 H new ATOM 68 N CYS A 8 4.590 -1.726 1.329 1.00 0.00 N ATOM 69 CA CYS A 8 4.969 -2.791 0.445 1.00 0.00 C ATOM 70 C CYS A 8 6.392 -2.628 0.015 1.00 0.00 C ATOM 71 O CYS A 8 6.764 -2.999 -1.089 1.00 0.00 O ATOM 72 CB CYS A 8 4.054 -2.798 -0.751 1.00 0.00 C ATOM 73 SG CYS A 8 3.966 -1.225 -1.674 1.00 0.00 S ATOM 0 H CYS A 8 4.772 -0.791 0.963 1.00 0.00 H new ATOM 0 HA CYS A 8 4.879 -3.743 0.969 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.380 -3.583 -1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.050 -3.062 -0.418 1.00 0.00 H new ATOM 78 N VAL A 9 7.199 -2.147 0.933 1.00 0.00 N ATOM 79 CA VAL A 9 8.630 -1.903 0.700 1.00 0.00 C ATOM 80 C VAL A 9 9.314 -3.203 0.253 1.00 0.00 C ATOM 81 O VAL A 9 10.202 -3.197 -0.610 1.00 0.00 O ATOM 82 CB VAL A 9 9.345 -1.378 1.980 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.786 -0.971 1.686 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.579 -0.227 2.614 1.00 0.00 C ATOM 0 H VAL A 9 6.891 -1.907 1.876 1.00 0.00 H new ATOM 0 HA VAL A 9 8.707 -1.142 -0.077 1.00 0.00 H new ATOM 0 HB VAL A 9 9.367 -2.200 2.696 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.256 -0.609 2.601 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.338 -1.833 1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.795 -0.180 0.936 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.107 0.114 3.505 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.501 0.594 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.580 -0.564 2.891 1.00 0.00 H new ATOM 94 N GLY A 10 8.850 -4.306 0.802 1.00 0.00 N ATOM 95 CA GLY A 10 9.398 -5.593 0.474 1.00 0.00 C ATOM 96 C GLY A 10 8.652 -6.292 -0.656 1.00 0.00 C ATOM 97 O GLY A 10 8.959 -7.439 -0.983 1.00 0.00 O ATOM 0 H GLY A 10 8.089 -4.330 1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.444 -5.474 0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.377 -6.226 1.361 1.00 0.00 H new ATOM 101 N GLY A 11 7.683 -5.627 -1.262 1.00 0.00 N ATOM 102 CA GLY A 11 6.970 -6.249 -2.352 1.00 0.00 C ATOM 103 C GLY A 11 5.537 -5.774 -2.523 1.00 0.00 C ATOM 104 O GLY A 11 5.259 -4.923 -3.370 1.00 0.00 O ATOM 0 H GLY A 11 7.382 -4.682 -1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.514 -6.062 -3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.965 -7.328 -2.197 1.00 0.00 H new ATOM 108 N THR A 12 4.633 -6.301 -1.711 1.00 0.00 N ATOM 109 CA THR A 12 3.223 -6.073 -1.852 1.00 0.00 C ATOM 110 C THR A 12 2.616 -6.145 -0.445 1.00 0.00 C ATOM 111 O THR A 12 3.280 -6.599 0.494 1.00 0.00 O ATOM 112 CB THR A 12 2.601 -7.217 -2.720 1.00 0.00 C ATOM 113 OG1 THR A 12 3.449 -7.499 -3.848 1.00 0.00 O ATOM 114 CG2 THR A 12 1.226 -6.846 -3.244 1.00 0.00 C ATOM 0 H THR A 12 4.874 -6.907 -0.927 1.00 0.00 H new ATOM 0 HA THR A 12 3.029 -5.111 -2.325 1.00 0.00 H new ATOM 0 HB THR A 12 2.511 -8.091 -2.076 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.052 -8.217 -4.384 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.830 -7.668 -3.841 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.557 -6.652 -2.405 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.301 -5.951 -3.862 1.00 0.00 H new ATOM 122 N CYS A 13 1.428 -5.677 -0.297 1.00 0.00 N ATOM 123 CA CYS A 13 0.713 -5.775 0.949 1.00 0.00 C ATOM 124 C CYS A 13 -0.242 -6.949 0.889 1.00 0.00 C ATOM 125 O CYS A 13 -0.732 -7.299 -0.182 1.00 0.00 O ATOM 126 CB CYS A 13 -0.046 -4.488 1.239 1.00 0.00 C ATOM 127 SG CYS A 13 1.034 -3.058 1.554 1.00 0.00 S ATOM 0 H CYS A 13 0.909 -5.208 -1.039 1.00 0.00 H new ATOM 0 HA CYS A 13 1.428 -5.932 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.696 -4.262 0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.690 -4.643 2.104 1.00 0.00 H new ATOM 132 N ASN A 14 -0.494 -7.571 2.019 1.00 0.00 N ATOM 133 CA ASN A 14 -1.383 -8.725 2.058 1.00 0.00 C ATOM 134 C ASN A 14 -2.796 -8.322 2.423 1.00 0.00 C ATOM 135 O ASN A 14 -3.695 -9.157 2.529 1.00 0.00 O ATOM 136 CB ASN A 14 -0.852 -9.836 2.968 1.00 0.00 C ATOM 137 CG ASN A 14 0.460 -10.444 2.471 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.281 -10.907 3.266 1.00 0.00 O ATOM 139 ND2 ASN A 14 0.681 -10.449 1.171 1.00 0.00 N ATOM 0 H ASN A 14 -0.102 -7.304 2.922 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.412 -9.139 1.050 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.703 -9.436 3.971 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.603 -10.622 3.047 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.547 -10.842 0.802 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.014 -10.060 0.534 1.00 0.00 H new ATOM 146 N THR A 15 -2.982 -7.050 2.644 1.00 0.00 N ATOM 147 CA THR A 15 -4.289 -6.498 2.813 1.00 0.00 C ATOM 148 C THR A 15 -4.817 -6.190 1.392 1.00 0.00 C ATOM 149 O THR A 15 -4.318 -5.282 0.741 1.00 0.00 O ATOM 150 CB THR A 15 -4.193 -5.216 3.668 1.00 0.00 C ATOM 151 OG1 THR A 15 -3.536 -5.544 4.911 1.00 0.00 O ATOM 152 CG2 THR A 15 -5.567 -4.652 3.970 1.00 0.00 C ATOM 0 H THR A 15 -2.226 -6.368 2.711 1.00 0.00 H new ATOM 0 HA THR A 15 -4.965 -7.182 3.327 1.00 0.00 H new ATOM 0 HB THR A 15 -3.630 -4.465 3.113 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.811 -4.905 5.077 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.465 -3.750 4.573 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.074 -4.409 3.036 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.151 -5.391 4.518 1.00 0.00 H new ATOM 160 N PRO A 16 -5.847 -6.938 0.912 1.00 0.00 N ATOM 161 CA PRO A 16 -6.284 -6.908 -0.509 1.00 0.00 C ATOM 162 C PRO A 16 -6.928 -5.622 -0.968 1.00 0.00 C ATOM 163 O PRO A 16 -7.094 -5.371 -2.166 1.00 0.00 O ATOM 164 CB PRO A 16 -7.225 -8.093 -0.632 1.00 0.00 C ATOM 165 CG PRO A 16 -7.756 -8.296 0.748 1.00 0.00 C ATOM 166 CD PRO A 16 -6.659 -7.887 1.698 1.00 0.00 C ATOM 0 HA PRO A 16 -5.417 -6.967 -1.167 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.028 -7.890 -1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.702 -8.980 -0.990 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.652 -7.697 0.910 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.036 -9.337 0.906 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.062 -7.420 2.597 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.070 -8.745 2.022 1.00 0.00 H new ATOM 174 N GLY A 17 -7.233 -4.833 -0.046 1.00 0.00 N ATOM 175 CA GLY A 17 -7.834 -3.548 -0.314 1.00 0.00 C ATOM 176 C GLY A 17 -6.773 -2.508 -0.556 1.00 0.00 C ATOM 177 O GLY A 17 -7.036 -1.434 -1.114 1.00 0.00 O ATOM 0 H GLY A 17 -7.085 -5.030 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.486 -3.620 -1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.458 -3.250 0.528 1.00 0.00 H new ATOM 181 N CYS A 18 -5.572 -2.844 -0.175 1.00 0.00 N ATOM 182 CA CYS A 18 -4.473 -1.961 -0.286 1.00 0.00 C ATOM 183 C CYS A 18 -3.576 -2.388 -1.431 1.00 0.00 C ATOM 184 O CYS A 18 -3.128 -3.535 -1.498 1.00 0.00 O ATOM 185 CB CYS A 18 -3.703 -1.925 1.030 1.00 0.00 C ATOM 186 SG CYS A 18 -4.737 -1.513 2.478 1.00 0.00 S ATOM 0 H CYS A 18 -5.339 -3.753 0.225 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.837 -0.956 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.236 -2.896 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.899 -1.194 0.950 1.00 0.00 H new ATOM 191 N THR A 19 -3.328 -1.476 -2.324 1.00 0.00 N ATOM 192 CA THR A 19 -2.515 -1.728 -3.477 1.00 0.00 C ATOM 193 C THR A 19 -1.150 -1.099 -3.253 1.00 0.00 C ATOM 194 O THR A 19 -1.041 -0.069 -2.585 1.00 0.00 O ATOM 195 CB THR A 19 -3.156 -1.090 -4.709 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.560 -1.348 -4.678 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.584 -1.681 -5.990 1.00 0.00 C ATOM 0 H THR A 19 -3.689 -0.524 -2.271 1.00 0.00 H new ATOM 0 HA THR A 19 -2.421 -2.803 -3.633 1.00 0.00 H new ATOM 0 HB THR A 19 -2.952 -0.019 -4.694 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.729 -2.271 -4.962 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.057 -1.210 -6.851 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.509 -1.504 -6.024 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.775 -2.754 -6.013 1.00 0.00 H new ATOM 205 N CYS A 20 -0.141 -1.692 -3.797 1.00 0.00 N ATOM 206 CA CYS A 20 1.181 -1.223 -3.630 1.00 0.00 C ATOM 207 C CYS A 20 1.444 -0.051 -4.537 1.00 0.00 C ATOM 208 O CYS A 20 1.167 -0.077 -5.741 1.00 0.00 O ATOM 209 CB CYS A 20 2.188 -2.331 -3.887 1.00 0.00 C ATOM 210 SG CYS A 20 3.925 -1.827 -3.613 1.00 0.00 S ATOM 0 H CYS A 20 -0.219 -2.527 -4.377 1.00 0.00 H new ATOM 0 HA CYS A 20 1.295 -0.895 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.958 -3.176 -3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.078 -2.678 -4.914 1.00 0.00 H new ATOM 215 N SER A 21 1.871 0.987 -3.938 1.00 0.00 N ATOM 216 CA SER A 21 2.286 2.168 -4.560 1.00 0.00 C ATOM 217 C SER A 21 3.636 2.496 -3.941 1.00 0.00 C ATOM 218 O SER A 21 3.806 3.549 -3.308 1.00 0.00 O ATOM 219 CB SER A 21 1.259 3.220 -4.235 1.00 0.00 C ATOM 220 OG SER A 21 -0.025 2.779 -4.657 1.00 0.00 O ATOM 0 H SER A 21 1.944 1.033 -2.922 1.00 0.00 H new ATOM 0 HA SER A 21 2.379 2.098 -5.644 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.253 3.418 -3.163 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.514 4.157 -4.730 1.00 0.00 H new ATOM 0 HG SER A 21 -0.455 3.483 -5.187 1.00 0.00 H new ATOM 226 N TRP A 22 4.554 1.531 -4.115 1.00 0.00 N ATOM 227 CA TRP A 22 5.870 1.445 -3.505 1.00 0.00 C ATOM 228 C TRP A 22 6.490 2.798 -3.149 1.00 0.00 C ATOM 229 O TRP A 22 6.526 3.735 -3.969 1.00 0.00 O ATOM 230 CB TRP A 22 6.813 0.622 -4.391 1.00 0.00 C ATOM 231 CG TRP A 22 8.037 0.117 -3.680 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.146 -1.068 -3.036 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.307 0.775 -3.514 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.392 -1.203 -2.489 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.121 -0.089 -2.760 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.831 2.001 -3.924 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.422 0.232 -2.409 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.127 2.320 -3.573 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.908 1.435 -2.821 1.00 0.00 C ATOM 0 H TRP A 22 4.372 0.739 -4.732 1.00 0.00 H new ATOM 0 HA TRP A 22 5.727 0.938 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.264 -0.228 -4.796 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.124 1.233 -5.238 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.359 -1.804 -2.964 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.722 -2.011 -1.961 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.234 2.688 -4.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.029 -0.448 -1.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.545 3.266 -3.883 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.919 1.713 -2.562 1.00 0.00 H new ATOM 250 N PRO A 23 7.019 2.896 -1.928 1.00 0.00 N ATOM 251 CA PRO A 23 7.064 1.773 -0.982 1.00 0.00 C ATOM 252 C PRO A 23 5.820 1.640 -0.084 1.00 0.00 C ATOM 253 O PRO A 23 5.783 0.791 0.816 1.00 0.00 O ATOM 254 CB PRO A 23 8.308 2.101 -0.130 1.00 0.00 C ATOM 255 CG PRO A 23 8.869 3.366 -0.708 1.00 0.00 C ATOM 256 CD PRO A 23 7.719 4.046 -1.386 1.00 0.00 C ATOM 0 HA PRO A 23 7.099 0.819 -1.508 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.041 2.233 0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.038 1.292 -0.174 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.293 3.998 0.072 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.670 3.152 -1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.104 4.616 -0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.045 4.738 -2.163 1.00 0.00 H new ATOM 264 N VAL A 24 4.804 2.428 -0.334 1.00 0.00 N ATOM 265 CA VAL A 24 3.645 2.422 0.531 1.00 0.00 C ATOM 266 C VAL A 24 2.403 1.898 -0.167 1.00 0.00 C ATOM 267 O VAL A 24 2.291 1.959 -1.371 1.00 0.00 O ATOM 268 CB VAL A 24 3.363 3.821 1.114 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.498 4.261 2.009 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.143 4.847 0.006 1.00 0.00 C ATOM 0 H VAL A 24 4.753 3.076 -1.120 1.00 0.00 H new ATOM 0 HA VAL A 24 3.885 1.741 1.348 1.00 0.00 H new ATOM 0 HB VAL A 24 2.450 3.756 1.706 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.281 5.251 2.411 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.610 3.552 2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.422 4.298 1.433 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.946 5.824 0.448 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.034 4.904 -0.619 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.291 4.547 -0.604 1.00 0.00 H new ATOM 280 N CYS A 25 1.496 1.347 0.578 1.00 0.00 N ATOM 281 CA CYS A 25 0.280 0.911 0.022 1.00 0.00 C ATOM 282 C CYS A 25 -0.835 1.937 0.169 1.00 0.00 C ATOM 283 O CYS A 25 -0.921 2.675 1.158 1.00 0.00 O ATOM 284 CB CYS A 25 -0.115 -0.397 0.618 1.00 0.00 C ATOM 285 SG CYS A 25 0.785 -1.839 -0.041 1.00 0.00 S ATOM 0 H CYS A 25 1.589 1.193 1.582 1.00 0.00 H new ATOM 0 HA CYS A 25 0.439 0.783 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.040 -0.351 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.182 -0.547 0.456 1.00 0.00 H new ATOM 290 N THR A 26 -1.666 1.957 -0.821 1.00 0.00 N ATOM 291 CA THR A 26 -2.813 2.827 -0.929 1.00 0.00 C ATOM 292 C THR A 26 -4.045 1.963 -1.066 1.00 0.00 C ATOM 293 O THR A 26 -3.981 0.791 -0.787 1.00 0.00 O ATOM 294 CB THR A 26 -2.684 3.694 -2.183 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.335 2.859 -3.309 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.661 4.802 -1.998 1.00 0.00 C ATOM 0 H THR A 26 -1.566 1.337 -1.625 1.00 0.00 H new ATOM 0 HA THR A 26 -2.880 3.467 -0.049 1.00 0.00 H new ATOM 0 HB THR A 26 -3.644 4.174 -2.370 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.417 3.056 -3.590 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.598 5.395 -2.910 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.963 5.442 -1.169 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.686 4.365 -1.782 1.00 0.00 H new ATOM 304 N ARG A 27 -5.135 2.518 -1.518 1.00 0.00 N ATOM 305 CA ARG A 27 -6.321 1.809 -1.726 1.00 0.00 C ATOM 306 C ARG A 27 -6.747 1.971 -3.149 1.00 0.00 C ATOM 307 O ARG A 27 -6.298 2.873 -3.846 1.00 0.00 O ATOM 308 CB ARG A 27 -7.418 2.302 -0.810 1.00 0.00 C ATOM 309 CG ARG A 27 -7.398 1.713 0.569 1.00 0.00 C ATOM 310 CD ARG A 27 -8.516 2.273 1.404 1.00 0.00 C ATOM 311 NE ARG A 27 -8.677 1.550 2.659 1.00 0.00 N ATOM 312 CZ ARG A 27 -9.741 1.649 3.464 1.00 0.00 C ATOM 313 NH1 ARG A 27 -10.708 2.538 3.200 1.00 0.00 N ATOM 314 NH2 ARG A 27 -9.829 0.881 4.538 1.00 0.00 N ATOM 0 H ARG A 27 -5.202 3.508 -1.753 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.140 0.757 -1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.343 3.386 -0.728 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.382 2.083 -1.270 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.491 0.629 0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.441 1.924 1.046 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.320 3.324 1.614 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.447 2.230 0.839 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.924 0.923 2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.635 3.143 2.382 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.517 2.610 3.817 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.086 0.215 4.751 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.639 0.955 5.153 1.00 0.00 H new ATOM 328 N ASN A 28 -7.593 1.111 -3.557 1.00 0.00 N ATOM 329 CA ASN A 28 -8.154 1.128 -4.895 1.00 0.00 C ATOM 330 C ASN A 28 -9.622 0.795 -4.781 1.00 0.00 C ATOM 331 O ASN A 28 -9.997 -0.088 -4.002 1.00 0.00 O ATOM 332 CB ASN A 28 -7.450 0.110 -5.824 1.00 0.00 C ATOM 333 CG ASN A 28 -7.905 -1.335 -5.630 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.788 -1.818 -6.331 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.355 -2.001 -4.661 1.00 0.00 N ATOM 0 H ASN A 28 -7.939 0.348 -2.976 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.009 2.114 -5.335 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.627 0.398 -6.860 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.374 0.166 -5.656 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.655 -2.956 -4.464 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.623 -1.570 -4.097 1.00 0.00 H new ATOM 342 N GLY A 29 -10.452 1.540 -5.485 1.00 0.00 N ATOM 343 CA GLY A 29 -11.900 1.322 -5.476 1.00 0.00 C ATOM 344 C GLY A 29 -12.519 1.485 -4.096 1.00 0.00 C ATOM 345 O GLY A 29 -13.654 1.068 -3.850 1.00 0.00 O ATOM 0 H GLY A 29 -10.151 2.312 -6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.371 2.024 -6.164 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.113 0.319 -5.847 1.00 0.00 H new ATOM 349 N LEU A 30 -11.790 2.104 -3.219 1.00 0.00 N ATOM 350 CA LEU A 30 -12.187 2.238 -1.855 1.00 0.00 C ATOM 351 C LEU A 30 -12.097 3.655 -1.410 1.00 0.00 C ATOM 352 O LEU A 30 -11.373 4.450 -2.012 1.00 0.00 O ATOM 353 CB LEU A 30 -11.315 1.357 -0.958 1.00 0.00 C ATOM 354 CG LEU A 30 -11.599 -0.118 -1.021 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.480 -0.900 -0.368 1.00 0.00 C ATOM 356 CD2 LEU A 30 -12.921 -0.438 -0.339 1.00 0.00 C ATOM 0 H LEU A 30 -10.891 2.535 -3.435 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.225 1.915 -1.774 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.271 1.519 -1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.436 1.688 0.073 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.667 -0.407 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.701 -1.966 -0.422 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.543 -0.697 -0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.388 -0.601 0.676 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -13.109 -1.510 -0.395 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.875 -0.132 0.706 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.728 0.098 -0.839 1.00 0.00 H new ATOM 368 N PRO A 31 -12.840 4.000 -0.366 1.00 0.00 N ATOM 369 CA PRO A 31 -12.769 5.320 0.233 1.00 0.00 C ATOM 370 C PRO A 31 -11.368 5.563 0.777 1.00 0.00 C ATOM 371 O PRO A 31 -10.755 4.663 1.398 1.00 0.00 O ATOM 372 CB PRO A 31 -13.793 5.266 1.375 1.00 0.00 C ATOM 373 CG PRO A 31 -14.651 4.075 1.098 1.00 0.00 C ATOM 374 CD PRO A 31 -13.819 3.125 0.298 1.00 0.00 C ATOM 0 HA PRO A 31 -12.978 6.124 -0.472 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.297 5.174 2.341 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.389 6.178 1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.982 3.612 2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.547 4.363 0.548 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.331 2.386 0.933 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.421 2.575 -0.425 1.00 0.00 H new ATOM 382 N VAL A 32 -10.856 6.738 0.551 1.00 0.00 N ATOM 383 CA VAL A 32 -9.523 7.054 0.953 1.00 0.00 C ATOM 384 C VAL A 32 -9.535 7.561 2.367 1.00 0.00 C ATOM 385 O VAL A 32 -10.119 8.600 2.674 1.00 0.00 O ATOM 386 CB VAL A 32 -8.858 8.117 0.052 1.00 0.00 C ATOM 387 CG1 VAL A 32 -7.384 8.313 0.418 1.00 0.00 C ATOM 388 CG2 VAL A 32 -9.019 7.794 -1.423 1.00 0.00 C ATOM 0 H VAL A 32 -11.351 7.498 0.085 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.941 6.137 0.866 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.377 9.058 0.233 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.944 9.068 -0.234 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.307 8.640 1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.850 7.371 0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.536 8.568 -2.020 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.557 6.830 -1.637 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.079 7.752 -1.673 1.00 0.00 H new ATOM 398 N THR A 33 -8.948 6.824 3.206 1.00 0.00 N ATOM 399 CA THR A 33 -8.809 7.207 4.561 1.00 0.00 C ATOM 400 C THR A 33 -7.321 7.464 4.819 1.00 0.00 C ATOM 401 O THR A 33 -6.475 6.589 4.579 1.00 0.00 O ATOM 402 CB THR A 33 -9.449 6.147 5.537 1.00 0.00 C ATOM 403 OG1 THR A 33 -9.400 6.588 6.903 1.00 0.00 O ATOM 404 CG2 THR A 33 -8.800 4.768 5.415 1.00 0.00 C ATOM 0 H THR A 33 -8.538 5.918 2.980 1.00 0.00 H new ATOM 0 HA THR A 33 -9.362 8.125 4.762 1.00 0.00 H new ATOM 0 HB THR A 33 -10.492 6.054 5.233 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.806 5.909 7.481 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.279 4.078 6.109 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.919 4.399 4.396 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.739 4.843 5.652 1.00 0.00 H new TER 412 THR A 33