USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 CYS H1 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Set 1.1: A 7 THR OG1 : rot 93:sc= 0.858 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.711 USER MOD Single : A 1 CYS N :NH3+ -152:sc= -0.0215 (180deg=-0.193) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 170:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.505 K(o=-0.51,f=-2.4!) USER MOD Single : A 16 THR OG1 : rot -112:sc= 1.3 USER MOD Single : A 24 THR OG1 : rot 139:sc= -1.55 USER MOD Single : A 26 ASN : amide:sc=-0.00312 X(o=-0.0031,f=0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.995 2.930 -2.643 1.00 0.00 N ATOM 2 CA CYS A 1 5.275 1.505 -2.651 1.00 0.00 C ATOM 3 C CYS A 1 5.267 0.967 -4.068 1.00 0.00 C ATOM 4 O CYS A 1 5.988 0.026 -4.392 1.00 0.00 O ATOM 5 CB CYS A 1 4.249 0.755 -1.811 1.00 0.00 C ATOM 6 SG CYS A 1 4.269 1.214 -0.055 1.00 0.00 S ATOM 0 H3 CYS A 1 5.446 3.368 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 1 6.265 1.353 -2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.254 0.943 -2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.432 -0.316 -1.900 1.00 0.00 H new ATOM 11 N GLY A 2 4.424 1.560 -4.900 1.00 0.00 N ATOM 12 CA GLY A 2 4.304 1.122 -6.274 1.00 0.00 C ATOM 13 C GLY A 2 3.322 -0.018 -6.412 1.00 0.00 C ATOM 14 O GLY A 2 2.746 -0.229 -7.476 1.00 0.00 O ATOM 0 H GLY A 2 3.818 2.340 -4.646 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.982 1.957 -6.896 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.281 0.808 -6.643 1.00 0.00 H new ATOM 18 N GLU A 3 3.129 -0.745 -5.322 1.00 0.00 N ATOM 19 CA GLU A 3 2.209 -1.869 -5.303 1.00 0.00 C ATOM 20 C GLU A 3 0.807 -1.457 -4.911 1.00 0.00 C ATOM 21 O GLU A 3 0.555 -0.318 -4.503 1.00 0.00 O ATOM 22 CB GLU A 3 2.692 -2.965 -4.359 1.00 0.00 C ATOM 23 CG GLU A 3 3.546 -4.015 -5.042 1.00 0.00 C ATOM 24 CD GLU A 3 2.733 -4.870 -5.996 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.501 -4.652 -6.089 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.319 -5.766 -6.635 1.00 0.00 O ATOM 0 H GLU A 3 3.601 -0.574 -4.434 1.00 0.00 H new ATOM 0 HA GLU A 3 2.181 -2.255 -6.322 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.265 -2.511 -3.550 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.828 -3.450 -3.905 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.353 -3.527 -5.589 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.010 -4.652 -4.289 1.00 0.00 H new ATOM 33 N THR A 4 -0.088 -2.416 -5.021 1.00 0.00 N ATOM 34 CA THR A 4 -1.482 -2.221 -4.680 1.00 0.00 C ATOM 35 C THR A 4 -1.923 -3.267 -3.667 1.00 0.00 C ATOM 36 O THR A 4 -1.170 -4.190 -3.350 1.00 0.00 O ATOM 37 CB THR A 4 -2.383 -2.296 -5.929 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.123 -3.505 -6.655 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.160 -1.095 -6.836 1.00 0.00 C ATOM 0 H THR A 4 0.131 -3.356 -5.351 1.00 0.00 H new ATOM 0 HA THR A 4 -1.583 -1.226 -4.246 1.00 0.00 H new ATOM 0 HB THR A 4 -3.421 -2.290 -5.596 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.702 -3.543 -7.445 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.808 -1.173 -7.709 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.393 -0.180 -6.292 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.119 -1.070 -7.158 1.00 0.00 H new ATOM 47 N CYS A 5 -3.128 -3.123 -3.143 1.00 0.00 N ATOM 48 CA CYS A 5 -3.630 -4.063 -2.159 1.00 0.00 C ATOM 49 C CYS A 5 -5.144 -4.173 -2.214 1.00 0.00 C ATOM 50 O CYS A 5 -5.823 -3.926 -1.226 1.00 0.00 O ATOM 51 CB CYS A 5 -3.189 -3.652 -0.756 1.00 0.00 C ATOM 52 SG CYS A 5 -3.612 -1.939 -0.315 1.00 0.00 S ATOM 0 H CYS A 5 -3.772 -2.369 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.211 -5.041 -2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.646 -4.326 -0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.110 -3.781 -0.674 1.00 0.00 H new ATOM 57 N PHE A 6 -5.672 -4.561 -3.367 1.00 0.00 N ATOM 58 CA PHE A 6 -7.117 -4.714 -3.529 1.00 0.00 C ATOM 59 C PHE A 6 -7.671 -5.703 -2.504 1.00 0.00 C ATOM 60 O PHE A 6 -8.817 -5.600 -2.080 1.00 0.00 O ATOM 61 CB PHE A 6 -7.465 -5.181 -4.945 1.00 0.00 C ATOM 62 CG PHE A 6 -7.228 -4.145 -6.012 1.00 0.00 C ATOM 63 CD1 PHE A 6 -5.959 -3.637 -6.245 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.282 -3.678 -6.781 1.00 0.00 C ATOM 65 CE1 PHE A 6 -5.747 -2.685 -7.224 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.076 -2.726 -7.760 1.00 0.00 C ATOM 67 CZ PHE A 6 -6.807 -2.229 -7.983 1.00 0.00 C ATOM 0 H PHE A 6 -5.127 -4.775 -4.202 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.576 -3.739 -3.364 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.876 -6.068 -5.178 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.513 -5.479 -4.970 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.126 -3.990 -5.654 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.277 -4.063 -6.613 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.753 -2.298 -7.395 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.907 -2.370 -8.351 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.644 -1.485 -8.749 1.00 0.00 H new ATOM 77 N THR A 7 -6.841 -6.654 -2.110 1.00 0.00 N ATOM 78 CA THR A 7 -7.228 -7.660 -1.137 1.00 0.00 C ATOM 79 C THR A 7 -6.926 -7.227 0.294 1.00 0.00 C ATOM 80 O THR A 7 -6.983 -8.032 1.223 1.00 0.00 O ATOM 81 CB THR A 7 -6.483 -8.960 -1.420 1.00 0.00 C ATOM 82 OG1 THR A 7 -5.117 -8.669 -1.757 1.00 0.00 O ATOM 83 CG2 THR A 7 -7.150 -9.715 -2.552 1.00 0.00 C ATOM 0 H THR A 7 -5.885 -6.750 -2.454 1.00 0.00 H new ATOM 0 HA THR A 7 -8.305 -7.800 -1.230 1.00 0.00 H new ATOM 0 HB THR A 7 -6.508 -9.585 -0.527 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.564 -8.713 -0.949 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.607 -10.641 -2.742 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.179 -9.948 -2.277 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.145 -9.100 -3.452 1.00 0.00 H new ATOM 91 N GLY A 8 -6.587 -5.960 0.456 1.00 0.00 N ATOM 92 CA GLY A 8 -6.257 -5.434 1.768 1.00 0.00 C ATOM 93 C GLY A 8 -4.969 -6.027 2.292 1.00 0.00 C ATOM 94 O GLY A 8 -4.799 -6.231 3.492 1.00 0.00 O ATOM 0 H GLY A 8 -6.533 -5.279 -0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.164 -4.349 1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.068 -5.650 2.463 1.00 0.00 H new ATOM 98 N THR A 9 -4.065 -6.305 1.371 1.00 0.00 N ATOM 99 CA THR A 9 -2.776 -6.886 1.690 1.00 0.00 C ATOM 100 C THR A 9 -1.746 -6.429 0.672 1.00 0.00 C ATOM 101 O THR A 9 -1.992 -6.481 -0.532 1.00 0.00 O ATOM 102 CB THR A 9 -2.849 -8.425 1.693 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.916 -8.863 0.836 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.064 -8.963 3.101 1.00 0.00 C ATOM 0 H THR A 9 -4.206 -6.133 0.376 1.00 0.00 H new ATOM 0 HA THR A 9 -2.486 -6.553 2.687 1.00 0.00 H new ATOM 0 HB THR A 9 -1.900 -8.812 1.322 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.958 -9.842 0.840 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.111 -10.052 3.071 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.237 -8.653 3.739 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.998 -8.570 3.502 1.00 0.00 H new ATOM 112 N CYS A 10 -0.609 -5.963 1.152 1.00 0.00 N ATOM 113 CA CYS A 10 0.439 -5.484 0.275 1.00 0.00 C ATOM 114 C CYS A 10 1.311 -6.615 -0.197 1.00 0.00 C ATOM 115 O CYS A 10 1.586 -7.569 0.532 1.00 0.00 O ATOM 116 CB CYS A 10 1.289 -4.416 0.953 1.00 0.00 C ATOM 117 SG CYS A 10 2.011 -3.234 -0.225 1.00 0.00 S ATOM 0 H CYS A 10 -0.388 -5.906 2.146 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.047 -5.035 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.676 -3.875 1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.090 -4.898 1.514 1.00 0.00 H new ATOM 122 N TYR A 11 1.729 -6.481 -1.427 1.00 0.00 N ATOM 123 CA TYR A 11 2.578 -7.452 -2.075 1.00 0.00 C ATOM 124 C TYR A 11 4.034 -7.109 -1.805 1.00 0.00 C ATOM 125 O TYR A 11 4.905 -7.978 -1.793 1.00 0.00 O ATOM 126 CB TYR A 11 2.288 -7.449 -3.572 1.00 0.00 C ATOM 127 CG TYR A 11 1.023 -8.190 -3.958 1.00 0.00 C ATOM 128 CD1 TYR A 11 -0.201 -7.871 -3.380 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.056 -9.211 -4.899 1.00 0.00 C ATOM 130 CE1 TYR A 11 -1.354 -8.547 -3.729 1.00 0.00 C ATOM 131 CE2 TYR A 11 -0.095 -9.892 -5.254 1.00 0.00 C ATOM 132 CZ TYR A 11 -1.296 -9.557 -4.665 1.00 0.00 C ATOM 133 OH TYR A 11 -2.444 -10.234 -5.013 1.00 0.00 O ATOM 0 H TYR A 11 1.488 -5.685 -2.017 1.00 0.00 H new ATOM 0 HA TYR A 11 2.379 -8.449 -1.682 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.211 -6.417 -3.914 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.133 -7.896 -4.096 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.251 -7.081 -2.645 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.995 -9.478 -5.361 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.296 -8.285 -3.271 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.053 -10.682 -5.989 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.231 -10.914 -5.686 1.00 0.00 H new ATOM 143 N THR A 12 4.284 -5.830 -1.561 1.00 0.00 N ATOM 144 CA THR A 12 5.627 -5.370 -1.260 1.00 0.00 C ATOM 145 C THR A 12 5.775 -5.114 0.236 1.00 0.00 C ATOM 146 O THR A 12 4.832 -4.687 0.908 1.00 0.00 O ATOM 147 CB THR A 12 6.012 -4.108 -2.066 1.00 0.00 C ATOM 148 OG1 THR A 12 7.390 -3.772 -1.846 1.00 0.00 O ATOM 149 CG2 THR A 12 5.134 -2.921 -1.707 1.00 0.00 C ATOM 0 H THR A 12 3.575 -5.097 -1.566 1.00 0.00 H new ATOM 0 HA THR A 12 6.314 -6.161 -1.559 1.00 0.00 H new ATOM 0 HB THR A 12 5.858 -4.338 -3.120 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.662 -3.076 -2.480 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.436 -2.054 -2.295 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.093 -3.160 -1.922 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.242 -2.696 -0.646 1.00 0.00 H new ATOM 157 N ASN A 13 6.958 -5.404 0.742 1.00 0.00 N ATOM 158 CA ASN A 13 7.264 -5.238 2.162 1.00 0.00 C ATOM 159 C ASN A 13 7.454 -3.771 2.526 1.00 0.00 C ATOM 160 O ASN A 13 7.653 -2.917 1.656 1.00 0.00 O ATOM 161 CB ASN A 13 8.506 -6.057 2.538 1.00 0.00 C ATOM 162 CG ASN A 13 8.908 -5.890 3.992 1.00 0.00 C ATOM 163 OD1 ASN A 13 8.035 -6.048 4.872 1.00 0.00 O ATOM 164 ND2 ASN A 13 10.091 -5.592 4.249 1.00 0.00 N ATOM 0 H ASN A 13 7.736 -5.761 0.188 1.00 0.00 H new ATOM 0 HA ASN A 13 6.413 -5.609 2.734 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.313 -7.111 2.339 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.338 -5.759 1.900 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.386 -5.465 5.217 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.764 -5.475 3.491 1.00 0.00 H new ATOM 171 N GLY A 14 7.383 -3.495 3.819 1.00 0.00 N ATOM 172 CA GLY A 14 7.536 -2.146 4.317 1.00 0.00 C ATOM 173 C GLY A 14 6.397 -1.255 3.888 1.00 0.00 C ATOM 174 O GLY A 14 6.569 -0.047 3.727 1.00 0.00 O ATOM 0 H GLY A 14 7.219 -4.195 4.542 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.592 -2.165 5.405 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.477 -1.731 3.957 1.00 0.00 H new ATOM 178 N CYS A 15 5.228 -1.852 3.697 1.00 0.00 N ATOM 179 CA CYS A 15 4.057 -1.106 3.279 1.00 0.00 C ATOM 180 C CYS A 15 2.808 -1.631 3.954 1.00 0.00 C ATOM 181 O CYS A 15 2.750 -2.777 4.397 1.00 0.00 O ATOM 182 CB CYS A 15 3.883 -1.168 1.766 1.00 0.00 C ATOM 183 SG CYS A 15 5.209 -0.351 0.828 1.00 0.00 S ATOM 0 H CYS A 15 5.069 -2.851 3.826 1.00 0.00 H new ATOM 0 HA CYS A 15 4.209 -0.068 3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.828 -2.213 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.931 -0.708 1.502 1.00 0.00 H new ATOM 188 N THR A 16 1.813 -0.775 4.020 1.00 0.00 N ATOM 189 CA THR A 16 0.543 -1.107 4.631 1.00 0.00 C ATOM 190 C THR A 16 -0.599 -0.640 3.744 1.00 0.00 C ATOM 191 O THR A 16 -0.481 0.367 3.039 1.00 0.00 O ATOM 192 CB THR A 16 0.417 -0.494 6.045 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.909 -0.681 6.552 1.00 0.00 O ATOM 194 CG2 THR A 16 0.772 0.986 6.039 1.00 0.00 C ATOM 0 H THR A 16 1.861 0.175 3.651 1.00 0.00 H new ATOM 0 HA THR A 16 0.492 -2.191 4.737 1.00 0.00 H new ATOM 0 HB THR A 16 1.123 -1.008 6.697 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.358 0.187 6.622 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.674 1.388 7.047 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.799 1.112 5.697 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.098 1.519 5.369 1.00 0.00 H new ATOM 202 N CYS A 17 -1.686 -1.390 3.761 1.00 0.00 N ATOM 203 CA CYS A 17 -2.852 -1.079 2.946 1.00 0.00 C ATOM 204 C CYS A 17 -3.735 -0.045 3.620 1.00 0.00 C ATOM 205 O CYS A 17 -4.887 -0.315 3.953 1.00 0.00 O ATOM 206 CB CYS A 17 -3.654 -2.339 2.671 1.00 0.00 C ATOM 207 SG CYS A 17 -4.827 -2.171 1.290 1.00 0.00 S ATOM 0 H CYS A 17 -1.788 -2.227 4.335 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.497 -0.664 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.967 -3.157 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.203 -2.614 3.572 1.00 0.00 H new ATOM 212 N ASP A 18 -3.191 1.134 3.817 1.00 0.00 N ATOM 213 CA ASP A 18 -3.950 2.210 4.451 1.00 0.00 C ATOM 214 C ASP A 18 -4.881 2.890 3.443 1.00 0.00 C ATOM 215 O ASP A 18 -6.099 2.872 3.618 1.00 0.00 O ATOM 216 CB ASP A 18 -3.034 3.235 5.132 1.00 0.00 C ATOM 217 CG ASP A 18 -2.660 2.830 6.545 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.121 1.751 6.776 1.00 0.00 O ATOM 219 OD2 ASP A 18 -2.942 3.699 7.504 1.00 0.00 O ATOM 0 H ASP A 18 -2.237 1.380 3.554 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.562 1.757 5.231 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.127 3.357 4.540 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.532 4.204 5.155 1.00 0.00 H new ATOM 224 N PRO A 19 -4.347 3.485 2.357 1.00 0.00 N ATOM 225 CA PRO A 19 -5.166 4.130 1.346 1.00 0.00 C ATOM 226 C PRO A 19 -5.597 3.155 0.257 1.00 0.00 C ATOM 227 O PRO A 19 -5.208 3.298 -0.903 1.00 0.00 O ATOM 228 CB PRO A 19 -4.239 5.191 0.782 1.00 0.00 C ATOM 229 CG PRO A 19 -2.863 4.625 0.923 1.00 0.00 C ATOM 230 CD PRO A 19 -2.918 3.571 2.006 1.00 0.00 C ATOM 0 HA PRO A 19 -6.095 4.531 1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.472 5.403 -0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.337 6.129 1.328 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.528 4.191 -0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.151 5.408 1.184 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.538 2.614 1.649 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.313 3.854 2.867 1.00 0.00 H new ATOM 238 N TRP A 20 -6.383 2.164 0.654 1.00 0.00 N ATOM 239 CA TRP A 20 -6.884 1.133 -0.255 1.00 0.00 C ATOM 240 C TRP A 20 -7.448 1.764 -1.524 1.00 0.00 C ATOM 241 O TRP A 20 -8.096 2.811 -1.482 1.00 0.00 O ATOM 242 CB TRP A 20 -7.959 0.297 0.449 1.00 0.00 C ATOM 243 CG TRP A 20 -8.448 -0.914 -0.318 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.056 -2.214 -0.144 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.417 -0.939 -1.382 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.730 -3.034 -1.017 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.565 -2.278 -1.785 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.173 0.038 -2.029 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.437 -2.661 -2.801 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.034 -0.341 -3.039 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.162 -1.681 -3.415 1.00 0.00 C ATOM 0 H TRP A 20 -6.694 2.049 1.618 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.057 0.482 -0.537 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.564 -0.037 1.409 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.813 0.940 0.662 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.323 -2.547 0.576 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.623 -4.046 -1.080 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.086 1.076 -1.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.536 -3.696 -3.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.619 0.411 -3.548 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.848 -1.946 -4.206 1.00 0.00 H new ATOM 262 N PRO A 21 -7.191 1.135 -2.672 1.00 0.00 N ATOM 263 CA PRO A 21 -6.431 -0.105 -2.745 1.00 0.00 C ATOM 264 C PRO A 21 -4.944 0.133 -3.011 1.00 0.00 C ATOM 265 O PRO A 21 -4.356 -0.477 -3.909 1.00 0.00 O ATOM 266 CB PRO A 21 -7.112 -0.788 -3.926 1.00 0.00 C ATOM 267 CG PRO A 21 -7.468 0.328 -4.856 1.00 0.00 C ATOM 268 CD PRO A 21 -7.639 1.568 -4.003 1.00 0.00 C ATOM 0 HA PRO A 21 -6.435 -0.681 -1.820 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.447 -1.506 -4.406 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.998 -1.337 -3.609 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.686 0.475 -5.601 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.386 0.102 -5.398 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.040 2.398 -4.377 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.676 1.904 -3.988 1.00 0.00 H new ATOM 276 N VAL A 22 -4.350 1.033 -2.239 1.00 0.00 N ATOM 277 CA VAL A 22 -2.938 1.378 -2.402 1.00 0.00 C ATOM 278 C VAL A 22 -2.156 1.206 -1.095 1.00 0.00 C ATOM 279 O VAL A 22 -2.693 1.377 -0.004 1.00 0.00 O ATOM 280 CB VAL A 22 -2.777 2.835 -2.906 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.327 3.146 -3.250 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.673 3.095 -4.110 1.00 0.00 C ATOM 0 H VAL A 22 -4.823 1.540 -1.491 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.530 0.691 -3.144 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.082 3.497 -2.096 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.249 4.175 -3.600 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.707 3.016 -2.363 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.986 2.469 -4.033 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.542 4.124 -4.445 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.405 2.413 -4.917 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.714 2.934 -3.830 1.00 0.00 H new ATOM 292 N CYS A 23 -0.882 0.865 -1.229 1.00 0.00 N ATOM 293 CA CYS A 23 0.012 0.667 -0.090 1.00 0.00 C ATOM 294 C CYS A 23 0.712 1.969 0.296 1.00 0.00 C ATOM 295 O CYS A 23 0.910 2.856 -0.534 1.00 0.00 O ATOM 296 CB CYS A 23 1.073 -0.372 -0.451 1.00 0.00 C ATOM 297 SG CYS A 23 0.442 -2.052 -0.744 1.00 0.00 S ATOM 0 H CYS A 23 -0.435 0.717 -2.134 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.587 0.326 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.597 -0.037 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.808 -0.412 0.353 1.00 0.00 H new ATOM 302 N THR A 24 1.108 2.057 1.557 1.00 0.00 N ATOM 303 CA THR A 24 1.813 3.222 2.070 1.00 0.00 C ATOM 304 C THR A 24 3.084 2.798 2.794 1.00 0.00 C ATOM 305 O THR A 24 3.060 1.920 3.656 1.00 0.00 O ATOM 306 CB THR A 24 0.930 4.039 3.029 1.00 0.00 C ATOM 307 OG1 THR A 24 -0.113 3.211 3.557 1.00 0.00 O ATOM 308 CG2 THR A 24 0.329 5.244 2.327 1.00 0.00 C ATOM 0 H THR A 24 0.951 1.326 2.251 1.00 0.00 H new ATOM 0 HA THR A 24 2.069 3.849 1.216 1.00 0.00 H new ATOM 0 HB THR A 24 1.556 4.398 3.846 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.233 3.404 4.510 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.290 5.803 3.029 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.129 5.886 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.283 4.909 1.490 1.00 0.00 H new ATOM 316 N ARG A 25 4.181 3.434 2.431 1.00 0.00 N ATOM 317 CA ARG A 25 5.475 3.167 3.022 1.00 0.00 C ATOM 318 C ARG A 25 5.947 4.422 3.725 1.00 0.00 C ATOM 319 O ARG A 25 6.109 5.461 3.088 1.00 0.00 O ATOM 320 CB ARG A 25 6.468 2.754 1.934 1.00 0.00 C ATOM 321 CG ARG A 25 7.891 2.542 2.424 1.00 0.00 C ATOM 322 CD ARG A 25 8.757 1.965 1.317 1.00 0.00 C ATOM 323 NE ARG A 25 8.363 0.597 0.975 1.00 0.00 N ATOM 324 CZ ARG A 25 8.670 -0.005 -0.174 1.00 0.00 C ATOM 325 NH1 ARG A 25 9.286 0.670 -1.139 1.00 0.00 N ATOM 326 NH2 ARG A 25 8.341 -1.278 -0.362 1.00 0.00 N ATOM 0 H ARG A 25 4.198 4.157 1.711 1.00 0.00 H new ATOM 0 HA ARG A 25 5.402 2.351 3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.116 1.832 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.475 3.519 1.158 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.309 3.489 2.764 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.890 1.868 3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.683 2.596 0.432 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.801 1.975 1.630 1.00 0.00 H new ATOM 0 HE ARG A 25 7.819 0.071 1.659 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.525 1.652 -1.002 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.519 0.206 -2.017 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.854 -1.793 0.372 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.575 -1.741 -1.240 1.00 0.00 H new ATOM 340 N ASN A 26 6.130 4.321 5.034 1.00 0.00 N ATOM 341 CA ASN A 26 6.557 5.453 5.860 1.00 0.00 C ATOM 342 C ASN A 26 5.574 6.617 5.692 1.00 0.00 C ATOM 343 O ASN A 26 5.957 7.778 5.574 1.00 0.00 O ATOM 344 CB ASN A 26 7.983 5.886 5.500 1.00 0.00 C ATOM 345 CG ASN A 26 8.739 6.453 6.690 1.00 0.00 C ATOM 346 OD1 ASN A 26 8.241 7.405 7.323 1.00 0.00 O ATOM 347 ND2 ASN A 26 9.833 5.931 6.994 1.00 0.00 N ATOM 0 H ASN A 26 5.988 3.457 5.557 1.00 0.00 H new ATOM 0 HA ASN A 26 6.560 5.143 6.905 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.529 5.031 5.101 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.943 6.635 4.709 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.361 6.282 7.793 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.198 5.153 6.444 1.00 0.00 H new ATOM 354 N GLY A 27 4.287 6.275 5.674 1.00 0.00 N ATOM 355 CA GLY A 27 3.237 7.270 5.523 1.00 0.00 C ATOM 356 C GLY A 27 3.194 7.909 4.145 1.00 0.00 C ATOM 357 O GLY A 27 2.705 9.026 3.992 1.00 0.00 O ATOM 0 H GLY A 27 3.950 5.316 5.762 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.274 6.803 5.727 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.378 8.050 6.271 1.00 0.00 H new ATOM 361 N LEU A 28 3.690 7.200 3.141 1.00 0.00 N ATOM 362 CA LEU A 28 3.700 7.708 1.774 1.00 0.00 C ATOM 363 C LEU A 28 3.385 6.588 0.790 1.00 0.00 C ATOM 364 O LEU A 28 3.960 5.507 0.872 1.00 0.00 O ATOM 365 CB LEU A 28 5.067 8.316 1.434 1.00 0.00 C ATOM 366 CG LEU A 28 5.435 9.589 2.201 1.00 0.00 C ATOM 367 CD1 LEU A 28 6.880 9.973 1.928 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.503 10.731 1.818 1.00 0.00 C ATOM 0 H LEU A 28 4.092 6.269 3.247 1.00 0.00 H new ATOM 0 HA LEU A 28 2.937 8.482 1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.835 7.566 1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.091 8.537 0.367 1.00 0.00 H new ATOM 0 HG LEU A 28 5.322 9.393 3.267 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.126 10.880 2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.538 9.164 2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.014 10.151 0.861 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.779 11.628 2.373 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.586 10.926 0.749 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.475 10.458 2.058 1.00 0.00 H new ATOM 380 N PRO A 29 2.467 6.824 -0.158 1.00 0.00 N ATOM 381 CA PRO A 29 2.081 5.820 -1.162 1.00 0.00 C ATOM 382 C PRO A 29 3.151 5.630 -2.236 1.00 0.00 C ATOM 383 O PRO A 29 2.865 5.627 -3.432 1.00 0.00 O ATOM 384 CB PRO A 29 0.808 6.403 -1.764 1.00 0.00 C ATOM 385 CG PRO A 29 0.951 7.877 -1.604 1.00 0.00 C ATOM 386 CD PRO A 29 1.727 8.089 -0.331 1.00 0.00 C ATOM 0 HA PRO A 29 1.947 4.831 -0.725 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.705 6.127 -2.813 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.078 6.033 -1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.474 8.312 -2.456 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.025 8.359 -1.550 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.403 8.941 -0.411 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.066 8.285 0.513 1.00 0.00 H new ATOM 394 N VAL A 30 4.383 5.475 -1.791 1.00 0.00 N ATOM 395 CA VAL A 30 5.518 5.294 -2.687 1.00 0.00 C ATOM 396 C VAL A 30 5.967 3.825 -2.695 1.00 0.00 C ATOM 397 O VAL A 30 7.154 3.500 -2.755 1.00 0.00 O ATOM 398 CB VAL A 30 6.681 6.242 -2.282 1.00 0.00 C ATOM 399 CG1 VAL A 30 7.261 5.866 -0.924 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.763 6.284 -3.354 1.00 0.00 C ATOM 0 H VAL A 30 4.629 5.470 -0.801 1.00 0.00 H new ATOM 0 HA VAL A 30 5.213 5.553 -3.701 1.00 0.00 H new ATOM 0 HB VAL A 30 6.266 7.246 -2.194 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.072 6.550 -0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.482 5.932 -0.165 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.645 4.846 -0.962 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.561 6.956 -3.039 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.168 5.283 -3.501 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.334 6.643 -4.290 1.00 0.00 H new TER 410 VAL A 30