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 95:sc= 0.74 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.627 USER MOD Single : A 1 CYS N :NH3+ -153:sc=-0.00526 (180deg=-0.168) 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 -139:sc= -0.0796 USER MOD Single : A 13 ASN : amide:sc= -6.5! K(o=-6.5!,f=0.36) USER MOD Single : A 16 THR OG1 : rot -106:sc= 0.104 USER MOD Single : A 24 THR OG1 : rot 144:sc= -1.15 USER MOD Single : A 26 ASN : amide:sc= -0.045 X(o=-0.045,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.842 3.322 -2.699 1.00 0.00 N ATOM 2 CA CYS A 1 5.146 1.908 -2.831 1.00 0.00 C ATOM 3 C CYS A 1 5.053 1.499 -4.286 1.00 0.00 C ATOM 4 O CYS A 1 5.908 0.786 -4.806 1.00 0.00 O ATOM 5 CB CYS A 1 4.184 1.058 -1.995 1.00 0.00 C ATOM 6 SG CYS A 1 4.300 1.336 -0.199 1.00 0.00 S ATOM 0 H3 CYS A 1 5.323 3.704 -1.859 1.00 0.00 H new ATOM 0 HA CYS A 1 6.159 1.740 -2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.163 1.264 -2.317 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.377 0.005 -2.200 1.00 0.00 H new ATOM 11 N GLY A 2 3.997 1.962 -4.932 1.00 0.00 N ATOM 12 CA GLY A 2 3.774 1.636 -6.322 1.00 0.00 C ATOM 13 C GLY A 2 2.911 0.404 -6.456 1.00 0.00 C ATOM 14 O GLY A 2 2.345 0.138 -7.516 1.00 0.00 O ATOM 0 H GLY A 2 3.285 2.562 -4.515 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.295 2.477 -6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.730 1.471 -6.819 1.00 0.00 H new ATOM 18 N GLU A 3 2.812 -0.345 -5.368 1.00 0.00 N ATOM 19 CA GLU A 3 2.017 -1.559 -5.347 1.00 0.00 C ATOM 20 C GLU A 3 0.583 -1.277 -4.952 1.00 0.00 C ATOM 21 O GLU A 3 0.259 -0.219 -4.400 1.00 0.00 O ATOM 22 CB GLU A 3 2.602 -2.591 -4.392 1.00 0.00 C ATOM 23 CG GLU A 3 3.990 -3.055 -4.775 1.00 0.00 C ATOM 24 CD GLU A 3 5.074 -2.349 -3.985 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.730 -1.532 -3.108 1.00 0.00 O ATOM 26 OE2 GLU A 3 6.268 -2.627 -4.221 1.00 0.00 O ATOM 0 H GLU A 3 3.276 -0.130 -4.485 1.00 0.00 H new ATOM 0 HA GLU A 3 2.035 -1.959 -6.361 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.634 -2.167 -3.388 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.938 -3.454 -4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.068 -4.130 -4.613 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.148 -2.880 -5.839 1.00 0.00 H new ATOM 33 N THR A 4 -0.267 -2.245 -5.230 1.00 0.00 N ATOM 34 CA THR A 4 -1.677 -2.151 -4.915 1.00 0.00 C ATOM 35 C THR A 4 -2.091 -3.291 -3.990 1.00 0.00 C ATOM 36 O THR A 4 -1.497 -4.368 -4.010 1.00 0.00 O ATOM 37 CB THR A 4 -2.532 -2.173 -6.196 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.061 -3.197 -7.084 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.490 -0.826 -6.902 1.00 0.00 C ATOM 0 H THR A 4 0.001 -3.120 -5.681 1.00 0.00 H new ATOM 0 HA THR A 4 -1.846 -1.202 -4.407 1.00 0.00 H new ATOM 0 HB THR A 4 -3.563 -2.384 -5.912 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.611 -3.205 -7.895 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.102 -0.868 -7.803 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.877 -0.054 -6.237 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.461 -0.589 -7.173 1.00 0.00 H new ATOM 47 N CYS A 5 -3.091 -3.042 -3.163 1.00 0.00 N ATOM 48 CA CYS A 5 -3.561 -4.042 -2.218 1.00 0.00 C ATOM 49 C CYS A 5 -5.075 -4.167 -2.249 1.00 0.00 C ATOM 50 O CYS A 5 -5.744 -3.875 -1.268 1.00 0.00 O ATOM 51 CB CYS A 5 -3.103 -3.688 -0.805 1.00 0.00 C ATOM 52 SG CYS A 5 -3.433 -1.963 -0.330 1.00 0.00 S ATOM 0 H CYS A 5 -3.594 -2.156 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.134 -5.001 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.600 -4.351 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.033 -3.878 -0.723 1.00 0.00 H new ATOM 57 N PHE A 6 -5.614 -4.615 -3.375 1.00 0.00 N ATOM 58 CA PHE A 6 -7.058 -4.788 -3.514 1.00 0.00 C ATOM 59 C PHE A 6 -7.596 -5.740 -2.446 1.00 0.00 C ATOM 60 O PHE A 6 -8.754 -5.657 -2.049 1.00 0.00 O ATOM 61 CB PHE A 6 -7.419 -5.314 -4.905 1.00 0.00 C ATOM 62 CG PHE A 6 -7.231 -4.311 -6.012 1.00 0.00 C ATOM 63 CD1 PHE A 6 -5.979 -3.784 -6.292 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.312 -3.893 -6.770 1.00 0.00 C ATOM 65 CE1 PHE A 6 -5.811 -2.861 -7.307 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.150 -2.971 -7.786 1.00 0.00 C ATOM 67 CZ PHE A 6 -6.898 -2.454 -8.055 1.00 0.00 C ATOM 0 H PHE A 6 -5.076 -4.865 -4.205 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.520 -3.810 -3.381 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.810 -6.192 -5.118 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.459 -5.641 -4.899 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.125 -4.099 -5.710 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.294 -4.293 -6.564 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.831 -2.459 -7.515 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.002 -2.655 -8.370 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.769 -1.733 -8.849 1.00 0.00 H new ATOM 77 N THR A 7 -6.740 -6.637 -1.983 1.00 0.00 N ATOM 78 CA THR A 7 -7.112 -7.604 -0.963 1.00 0.00 C ATOM 79 C THR A 7 -6.879 -7.072 0.447 1.00 0.00 C ATOM 80 O THR A 7 -7.020 -7.802 1.428 1.00 0.00 O ATOM 81 CB THR A 7 -6.298 -8.884 -1.142 1.00 0.00 C ATOM 82 OG1 THR A 7 -4.924 -8.548 -1.396 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.850 -9.712 -2.286 1.00 0.00 C ATOM 0 H THR A 7 -5.774 -6.715 -2.301 1.00 0.00 H new ATOM 0 HA THR A 7 -8.177 -7.803 -1.083 1.00 0.00 H new ATOM 0 HB THR A 7 -6.364 -9.474 -0.228 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.422 -8.566 -0.555 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.257 -10.620 -2.398 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.886 -9.979 -2.075 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.805 -9.133 -3.209 1.00 0.00 H new ATOM 91 N GLY A 8 -6.502 -5.809 0.535 1.00 0.00 N ATOM 92 CA GLY A 8 -6.233 -5.196 1.822 1.00 0.00 C ATOM 93 C GLY A 8 -4.966 -5.748 2.435 1.00 0.00 C ATOM 94 O GLY A 8 -4.824 -5.820 3.654 1.00 0.00 O ATOM 0 H GLY A 8 -6.376 -5.190 -0.266 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.142 -4.116 1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.073 -5.372 2.495 1.00 0.00 H new ATOM 98 N THR A 9 -4.048 -6.140 1.570 1.00 0.00 N ATOM 99 CA THR A 9 -2.777 -6.702 1.981 1.00 0.00 C ATOM 100 C THR A 9 -1.718 -6.382 0.940 1.00 0.00 C ATOM 101 O THR A 9 -1.948 -6.554 -0.257 1.00 0.00 O ATOM 102 CB THR A 9 -2.881 -8.229 2.153 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.926 -8.744 1.311 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.155 -8.604 3.603 1.00 0.00 C ATOM 0 H THR A 9 -4.165 -6.077 0.559 1.00 0.00 H new ATOM 0 HA THR A 9 -2.500 -6.263 2.939 1.00 0.00 H new ATOM 0 HB THR A 9 -1.927 -8.669 1.863 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.987 -9.716 1.423 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.223 -9.688 3.692 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.344 -8.238 4.233 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.095 -8.154 3.924 1.00 0.00 H new ATOM 112 N CYS A 10 -0.572 -5.903 1.387 1.00 0.00 N ATOM 113 CA CYS A 10 0.498 -5.559 0.473 1.00 0.00 C ATOM 114 C CYS A 10 1.348 -6.767 0.192 1.00 0.00 C ATOM 115 O CYS A 10 1.555 -7.627 1.047 1.00 0.00 O ATOM 116 CB CYS A 10 1.351 -4.415 1.010 1.00 0.00 C ATOM 117 SG CYS A 10 2.044 -3.372 -0.309 1.00 0.00 S ATOM 0 H CYS A 10 -0.360 -5.744 2.372 1.00 0.00 H new ATOM 0 HA CYS A 10 0.046 -5.219 -0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.746 -3.798 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.165 -4.825 1.608 1.00 0.00 H new ATOM 122 N TYR A 11 1.811 -6.817 -1.028 1.00 0.00 N ATOM 123 CA TYR A 11 2.635 -7.902 -1.507 1.00 0.00 C ATOM 124 C TYR A 11 4.096 -7.597 -1.230 1.00 0.00 C ATOM 125 O TYR A 11 4.922 -8.498 -1.096 1.00 0.00 O ATOM 126 CB TYR A 11 2.392 -8.081 -3.002 1.00 0.00 C ATOM 127 CG TYR A 11 1.099 -8.799 -3.337 1.00 0.00 C ATOM 128 CD1 TYR A 11 -0.122 -8.340 -2.858 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.102 -9.937 -4.135 1.00 0.00 C ATOM 130 CE1 TYR A 11 -1.302 -8.992 -3.162 1.00 0.00 C ATOM 131 CE2 TYR A 11 -0.073 -10.595 -4.444 1.00 0.00 C ATOM 132 CZ TYR A 11 -1.271 -10.119 -3.955 1.00 0.00 C ATOM 133 OH TYR A 11 -2.445 -10.770 -4.260 1.00 0.00 O ATOM 0 H TYR A 11 1.626 -6.099 -1.728 1.00 0.00 H new ATOM 0 HA TYR A 11 2.377 -8.827 -0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.385 -7.100 -3.478 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.226 -8.637 -3.431 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.149 -7.457 -2.236 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.038 -10.313 -4.520 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.242 -8.621 -2.781 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.053 -11.478 -5.066 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.251 -11.544 -4.829 1.00 0.00 H new ATOM 143 N THR A 12 4.394 -6.315 -1.129 1.00 0.00 N ATOM 144 CA THR A 12 5.747 -5.868 -0.849 1.00 0.00 C ATOM 145 C THR A 12 5.856 -5.397 0.597 1.00 0.00 C ATOM 146 O THR A 12 4.929 -4.784 1.135 1.00 0.00 O ATOM 147 CB THR A 12 6.172 -4.731 -1.794 1.00 0.00 C ATOM 148 OG1 THR A 12 5.944 -5.121 -3.153 1.00 0.00 O ATOM 149 CG2 THR A 12 7.643 -4.379 -1.615 1.00 0.00 C ATOM 0 H THR A 12 3.715 -5.562 -1.237 1.00 0.00 H new ATOM 0 HA THR A 12 6.415 -6.714 -1.011 1.00 0.00 H new ATOM 0 HB THR A 12 5.575 -3.852 -1.550 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.695 -4.825 -3.709 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.910 -3.572 -2.298 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.818 -4.058 -0.588 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.255 -5.254 -1.831 1.00 0.00 H new ATOM 157 N ASN A 13 6.990 -5.693 1.216 1.00 0.00 N ATOM 158 CA ASN A 13 7.238 -5.308 2.599 1.00 0.00 C ATOM 159 C ASN A 13 7.467 -3.804 2.695 1.00 0.00 C ATOM 160 O ASN A 13 7.677 -3.123 1.688 1.00 0.00 O ATOM 161 CB ASN A 13 8.447 -6.067 3.161 1.00 0.00 C ATOM 162 CG ASN A 13 8.566 -5.980 4.675 1.00 0.00 C ATOM 163 OD1 ASN A 13 9.596 -6.431 5.213 1.00 0.00 O ATOM 164 ND2 ASN A 13 7.622 -5.476 5.325 1.00 0.00 N ATOM 0 H ASN A 13 7.758 -6.202 0.779 1.00 0.00 H new ATOM 0 HA ASN A 13 6.361 -5.568 3.192 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.376 -7.115 2.869 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.357 -5.671 2.709 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.675 -5.421 6.342 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.800 -5.120 4.837 1.00 0.00 H new ATOM 171 N GLY A 14 7.428 -3.303 3.912 1.00 0.00 N ATOM 172 CA GLY A 14 7.627 -1.890 4.156 1.00 0.00 C ATOM 173 C GLY A 14 6.457 -1.053 3.679 1.00 0.00 C ATOM 174 O GLY A 14 6.587 0.155 3.485 1.00 0.00 O ATOM 0 H GLY A 14 7.259 -3.857 4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.777 -1.726 5.223 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.536 -1.561 3.652 1.00 0.00 H new ATOM 178 N CYS A 15 5.309 -1.691 3.503 1.00 0.00 N ATOM 179 CA CYS A 15 4.111 -1.003 3.061 1.00 0.00 C ATOM 180 C CYS A 15 2.892 -1.564 3.761 1.00 0.00 C ATOM 181 O CYS A 15 2.865 -2.723 4.175 1.00 0.00 O ATOM 182 CB CYS A 15 3.908 -1.123 1.549 1.00 0.00 C ATOM 183 SG CYS A 15 5.198 -0.337 0.531 1.00 0.00 S ATOM 0 H CYS A 15 5.185 -2.691 3.662 1.00 0.00 H new ATOM 0 HA CYS A 15 4.239 0.050 3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.855 -2.180 1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.945 -0.682 1.291 1.00 0.00 H new ATOM 188 N THR A 16 1.884 -0.734 3.874 1.00 0.00 N ATOM 189 CA THR A 16 0.638 -1.117 4.503 1.00 0.00 C ATOM 190 C THR A 16 -0.525 -0.634 3.654 1.00 0.00 C ATOM 191 O THR A 16 -0.410 0.361 2.943 1.00 0.00 O ATOM 192 CB THR A 16 0.538 -0.585 5.950 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.750 -0.877 6.507 1.00 0.00 O ATOM 194 CG2 THR A 16 0.805 0.910 6.012 1.00 0.00 C ATOM 0 H THR A 16 1.902 0.227 3.533 1.00 0.00 H new ATOM 0 HA THR A 16 0.602 -2.204 4.570 1.00 0.00 H new ATOM 0 HB THR A 16 1.303 -1.091 6.539 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.281 -0.055 6.552 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.727 1.251 7.044 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.807 1.116 5.637 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.073 1.436 5.399 1.00 0.00 H new ATOM 202 N CYS A 17 -1.621 -1.364 3.694 1.00 0.00 N ATOM 203 CA CYS A 17 -2.792 -1.030 2.894 1.00 0.00 C ATOM 204 C CYS A 17 -3.621 0.062 3.548 1.00 0.00 C ATOM 205 O CYS A 17 -4.766 -0.156 3.938 1.00 0.00 O ATOM 206 CB CYS A 17 -3.646 -2.264 2.666 1.00 0.00 C ATOM 207 SG CYS A 17 -4.736 -2.140 1.216 1.00 0.00 S ATOM 0 H CYS A 17 -1.730 -2.197 4.273 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.439 -0.655 1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.994 -3.129 2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.254 -2.443 3.553 1.00 0.00 H new ATOM 212 N ASP A 18 -3.038 1.237 3.665 1.00 0.00 N ATOM 213 CA ASP A 18 -3.743 2.369 4.268 1.00 0.00 C ATOM 214 C ASP A 18 -4.694 3.017 3.257 1.00 0.00 C ATOM 215 O ASP A 18 -5.906 3.026 3.468 1.00 0.00 O ATOM 216 CB ASP A 18 -2.768 3.407 4.840 1.00 0.00 C ATOM 217 CG ASP A 18 -2.050 2.929 6.089 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.494 1.814 6.650 1.00 0.00 O ATOM 219 OD2 ASP A 18 -1.103 3.565 6.548 1.00 0.00 O ATOM 0 H ASP A 18 -2.087 1.441 3.357 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.333 1.982 5.099 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.030 3.661 4.079 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.315 4.321 5.071 1.00 0.00 H new ATOM 224 N PRO A 19 -4.181 3.557 2.131 1.00 0.00 N ATOM 225 CA PRO A 19 -5.013 4.176 1.115 1.00 0.00 C ATOM 226 C PRO A 19 -5.451 3.176 0.053 1.00 0.00 C ATOM 227 O PRO A 19 -5.055 3.281 -1.107 1.00 0.00 O ATOM 228 CB PRO A 19 -4.092 5.224 0.517 1.00 0.00 C ATOM 229 CG PRO A 19 -2.715 4.655 0.648 1.00 0.00 C ATOM 230 CD PRO A 19 -2.762 3.606 1.738 1.00 0.00 C ATOM 0 HA PRO A 19 -5.939 4.583 1.521 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.341 5.418 -0.526 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.178 6.173 1.047 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.390 4.215 -0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.998 5.437 0.898 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.416 2.638 1.375 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.125 3.877 2.580 1.00 0.00 H new ATOM 238 N TRP A 20 -6.255 2.210 0.473 1.00 0.00 N ATOM 239 CA TRP A 20 -6.765 1.163 -0.410 1.00 0.00 C ATOM 240 C TRP A 20 -7.317 1.770 -1.697 1.00 0.00 C ATOM 241 O TRP A 20 -7.955 2.824 -1.683 1.00 0.00 O ATOM 242 CB TRP A 20 -7.856 0.361 0.309 1.00 0.00 C ATOM 243 CG TRP A 20 -8.347 -0.869 -0.422 1.00 0.00 C ATOM 244 CD1 TRP A 20 -7.960 -2.163 -0.206 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.311 -0.922 -1.488 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.636 -3.008 -1.053 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.465 -2.273 -1.849 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.059 0.039 -2.169 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.335 -2.684 -2.856 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -10.920 -0.368 -3.170 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.053 -1.719 -3.504 1.00 0.00 C ATOM 0 H TRP A 20 -6.575 2.127 1.438 1.00 0.00 H new ATOM 0 HA TRP A 20 -5.945 0.494 -0.670 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.476 0.056 1.284 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.706 1.018 0.490 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.229 -2.476 0.525 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.534 -4.022 -1.082 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.966 1.085 -1.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.438 -3.727 -3.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.500 0.370 -3.704 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.737 -2.005 -4.290 1.00 0.00 H new ATOM 262 N PRO A 21 -7.058 1.113 -2.828 1.00 0.00 N ATOM 263 CA PRO A 21 -6.307 -0.133 -2.869 1.00 0.00 C ATOM 264 C PRO A 21 -4.817 0.085 -3.140 1.00 0.00 C ATOM 265 O PRO A 21 -4.243 -0.532 -4.036 1.00 0.00 O ATOM 266 CB PRO A 21 -6.992 -0.841 -4.034 1.00 0.00 C ATOM 267 CG PRO A 21 -7.341 0.255 -4.991 1.00 0.00 C ATOM 268 CD PRO A 21 -7.492 1.518 -4.174 1.00 0.00 C ATOM 0 HA PRO A 21 -6.316 -0.684 -1.929 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.331 -1.574 -4.496 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.882 -1.377 -3.704 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.562 0.373 -5.744 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.265 0.025 -5.521 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.876 2.326 -4.568 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.522 1.874 -4.173 1.00 0.00 H new ATOM 276 N VAL A 22 -4.205 0.976 -2.370 1.00 0.00 N ATOM 277 CA VAL A 22 -2.785 1.296 -2.541 1.00 0.00 C ATOM 278 C VAL A 22 -2.014 1.145 -1.229 1.00 0.00 C ATOM 279 O VAL A 22 -2.562 1.343 -0.147 1.00 0.00 O ATOM 280 CB VAL A 22 -2.600 2.739 -3.079 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.142 3.025 -3.411 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.477 2.980 -4.300 1.00 0.00 C ATOM 0 H VAL A 22 -4.665 1.492 -1.620 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.386 0.587 -3.267 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.908 3.424 -2.289 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.047 4.044 -3.785 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.535 2.910 -2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.798 2.325 -4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.329 3.999 -4.659 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.207 2.276 -5.087 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.523 2.838 -4.030 1.00 0.00 H new ATOM 292 N CYS A 23 -0.744 0.784 -1.341 1.00 0.00 N ATOM 293 CA CYS A 23 0.127 0.599 -0.184 1.00 0.00 C ATOM 294 C CYS A 23 0.864 1.891 0.185 1.00 0.00 C ATOM 295 O CYS A 23 1.204 2.700 -0.682 1.00 0.00 O ATOM 296 CB CYS A 23 1.165 -0.478 -0.491 1.00 0.00 C ATOM 297 SG CYS A 23 0.500 -2.145 -0.810 1.00 0.00 S ATOM 0 H CYS A 23 -0.286 0.610 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.502 0.304 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.742 -0.164 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.859 -0.538 0.347 1.00 0.00 H new ATOM 302 N THR A 24 1.135 2.055 1.473 1.00 0.00 N ATOM 303 CA THR A 24 1.863 3.213 1.982 1.00 0.00 C ATOM 304 C THR A 24 3.193 2.784 2.592 1.00 0.00 C ATOM 305 O THR A 24 3.234 1.982 3.527 1.00 0.00 O ATOM 306 CB THR A 24 1.051 3.983 3.041 1.00 0.00 C ATOM 307 OG1 THR A 24 0.149 3.097 3.710 1.00 0.00 O ATOM 308 CG2 THR A 24 0.282 5.132 2.410 1.00 0.00 C ATOM 0 H THR A 24 0.857 1.390 2.195 1.00 0.00 H new ATOM 0 HA THR A 24 2.040 3.874 1.133 1.00 0.00 H new ATOM 0 HB THR A 24 1.749 4.399 3.768 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.079 3.353 4.653 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.282 5.658 3.180 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.981 5.822 1.937 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.405 4.741 1.660 1.00 0.00 H new ATOM 316 N ARG A 25 4.268 3.334 2.058 1.00 0.00 N ATOM 317 CA ARG A 25 5.609 3.048 2.525 1.00 0.00 C ATOM 318 C ARG A 25 6.005 4.134 3.505 1.00 0.00 C ATOM 319 O ARG A 25 6.199 5.283 3.110 1.00 0.00 O ATOM 320 CB ARG A 25 6.570 3.003 1.329 1.00 0.00 C ATOM 321 CG ARG A 25 7.909 2.338 1.610 1.00 0.00 C ATOM 322 CD ARG A 25 8.567 1.874 0.314 1.00 0.00 C ATOM 323 NE ARG A 25 7.774 0.836 -0.356 1.00 0.00 N ATOM 324 CZ ARG A 25 8.020 0.356 -1.580 1.00 0.00 C ATOM 325 NH1 ARG A 25 9.028 0.836 -2.300 1.00 0.00 N ATOM 326 NH2 ARG A 25 7.242 -0.597 -2.087 1.00 0.00 N ATOM 0 H ARG A 25 4.233 3.996 1.283 1.00 0.00 H new ATOM 0 HA ARG A 25 5.651 2.079 3.023 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.083 2.475 0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.751 4.022 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.566 3.038 2.126 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.765 1.486 2.275 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.692 2.725 -0.355 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.563 1.488 0.530 1.00 0.00 H new ATOM 0 HE ARG A 25 6.976 0.452 0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.620 1.575 -1.920 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.210 0.466 -3.233 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.460 -0.960 -1.542 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.428 -0.964 -3.020 1.00 0.00 H new ATOM 340 N ASN A 26 6.072 3.767 4.775 1.00 0.00 N ATOM 341 CA ASN A 26 6.402 4.703 5.853 1.00 0.00 C ATOM 342 C ASN A 26 5.369 5.836 5.900 1.00 0.00 C ATOM 343 O ASN A 26 5.681 6.987 6.186 1.00 0.00 O ATOM 344 CB ASN A 26 7.824 5.257 5.690 1.00 0.00 C ATOM 345 CG ASN A 26 8.363 5.860 6.975 1.00 0.00 C ATOM 346 OD1 ASN A 26 8.336 5.159 8.011 1.00 0.00 O ATOM 347 ND2 ASN A 26 8.834 7.015 6.944 1.00 0.00 N ATOM 0 H ASN A 26 5.900 2.813 5.094 1.00 0.00 H new ATOM 0 HA ASN A 26 6.369 4.165 6.800 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.487 4.457 5.362 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.828 6.015 4.907 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.222 7.431 7.791 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.831 7.544 6.072 1.00 0.00 H new ATOM 354 N GLY A 27 4.118 5.478 5.619 1.00 0.00 N ATOM 355 CA GLY A 27 3.032 6.444 5.636 1.00 0.00 C ATOM 356 C GLY A 27 2.925 7.271 4.364 1.00 0.00 C ATOM 357 O GLY A 27 2.180 8.248 4.318 1.00 0.00 O ATOM 0 H GLY A 27 3.836 4.528 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.092 5.916 5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.169 7.115 6.484 1.00 0.00 H new ATOM 361 N LEU A 28 3.647 6.879 3.321 1.00 0.00 N ATOM 362 CA LEU A 28 3.604 7.596 2.052 1.00 0.00 C ATOM 363 C LEU A 28 3.266 6.634 0.922 1.00 0.00 C ATOM 364 O LEU A 28 3.839 5.554 0.841 1.00 0.00 O ATOM 365 CB LEU A 28 4.943 8.288 1.751 1.00 0.00 C ATOM 366 CG LEU A 28 5.216 9.597 2.504 1.00 0.00 C ATOM 367 CD1 LEU A 28 5.613 9.331 3.948 1.00 0.00 C ATOM 368 CD2 LEU A 28 6.297 10.396 1.794 1.00 0.00 C ATOM 0 H LEU A 28 4.268 6.070 3.329 1.00 0.00 H new ATOM 0 HA LEU A 28 2.832 8.362 2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.748 7.589 1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.990 8.492 0.681 1.00 0.00 H new ATOM 0 HG LEU A 28 4.295 10.180 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.800 10.278 4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.807 8.801 4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.517 8.723 3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.481 11.322 2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.215 9.810 1.754 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.971 10.629 0.781 1.00 0.00 H new ATOM 380 N PRO A 29 2.329 7.000 0.037 1.00 0.00 N ATOM 381 CA PRO A 29 1.917 6.149 -1.091 1.00 0.00 C ATOM 382 C PRO A 29 2.990 6.039 -2.175 1.00 0.00 C ATOM 383 O PRO A 29 2.705 6.148 -3.366 1.00 0.00 O ATOM 384 CB PRO A 29 0.671 6.850 -1.647 1.00 0.00 C ATOM 385 CG PRO A 29 0.306 7.893 -0.641 1.00 0.00 C ATOM 386 CD PRO A 29 1.582 8.261 0.058 1.00 0.00 C ATOM 0 HA PRO A 29 1.737 5.124 -0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.876 7.299 -2.619 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.145 6.142 -1.789 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.138 8.763 -1.125 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.430 7.511 0.067 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.115 9.057 -0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.402 8.609 1.075 1.00 0.00 H new ATOM 394 N VAL A 30 4.220 5.820 -1.748 1.00 0.00 N ATOM 395 CA VAL A 30 5.349 5.694 -2.658 1.00 0.00 C ATOM 396 C VAL A 30 5.793 4.240 -2.793 1.00 0.00 C ATOM 397 O VAL A 30 6.974 3.955 -2.994 1.00 0.00 O ATOM 398 CB VAL A 30 6.545 6.556 -2.195 1.00 0.00 C ATOM 399 CG1 VAL A 30 6.209 8.036 -2.298 1.00 0.00 C ATOM 400 CG2 VAL A 30 6.954 6.200 -0.771 1.00 0.00 C ATOM 0 H VAL A 30 4.467 5.724 -0.763 1.00 0.00 H new ATOM 0 HA VAL A 30 5.013 6.053 -3.631 1.00 0.00 H new ATOM 0 HB VAL A 30 7.388 6.345 -2.853 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.063 8.627 -1.968 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.974 8.285 -3.333 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.348 8.258 -1.667 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.798 6.821 -0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.115 6.375 -0.097 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.242 5.150 -0.727 1.00 0.00 H new TER 410 VAL A 30