USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -165:sc= 0 (180deg=-0.023) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0018 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 83:sc= 0.574 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 16 THR OG1 : rot 40:sc= 0.518 USER MOD Single : A 18 SER OG : rot 37:sc= -3.16! USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00283) USER MOD Single : A 25 ASN : amide:sc=-0.00707 X(o=-0.0071,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.243 2.665 4.413 1.00 0.00 N ATOM 2 CA CYS A 1 2.224 3.385 3.668 1.00 0.00 C ATOM 3 C CYS A 1 1.057 3.679 4.613 1.00 0.00 C ATOM 4 O CYS A 1 0.553 4.801 4.653 1.00 0.00 O ATOM 5 CB CYS A 1 1.774 2.607 2.430 1.00 0.00 C ATOM 6 SG CYS A 1 3.130 2.068 1.328 1.00 0.00 S ATOM 0 H3 CYS A 1 4.136 2.676 3.880 1.00 0.00 H new ATOM 0 HA CYS A 1 2.635 4.324 3.297 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.216 1.728 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.085 3.229 1.858 1.00 0.00 H new ATOM 11 N GLY A 2 0.661 2.652 5.351 1.00 0.00 N ATOM 12 CA GLY A 2 -0.437 2.786 6.293 1.00 0.00 C ATOM 13 C GLY A 2 -1.778 2.495 5.616 1.00 0.00 C ATOM 14 O GLY A 2 -2.639 1.834 6.196 1.00 0.00 O ATOM 0 H GLY A 2 1.081 1.723 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.291 2.101 7.128 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.445 3.795 6.706 1.00 0.00 H new ATOM 18 N GLU A 3 -1.913 3.002 4.400 1.00 0.00 N ATOM 19 CA GLU A 3 -3.135 2.805 3.638 1.00 0.00 C ATOM 20 C GLU A 3 -3.259 1.343 3.204 1.00 0.00 C ATOM 21 O GLU A 3 -2.285 0.595 3.244 1.00 0.00 O ATOM 22 CB GLU A 3 -3.186 3.742 2.430 1.00 0.00 C ATOM 23 CG GLU A 3 -1.950 3.563 1.545 1.00 0.00 C ATOM 24 CD GLU A 3 -2.136 4.261 0.196 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.385 5.486 0.221 1.00 0.00 O ATOM 26 OE2 GLU A 3 -2.024 3.553 -0.828 1.00 0.00 O ATOM 0 H GLU A 3 -1.196 3.549 3.923 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.983 3.047 4.279 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.086 3.543 1.848 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.248 4.776 2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.074 3.969 2.051 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.763 2.501 1.386 1.00 0.00 H new ATOM 33 N THR A 4 -4.468 0.980 2.800 1.00 0.00 N ATOM 34 CA THR A 4 -4.733 -0.379 2.359 1.00 0.00 C ATOM 35 C THR A 4 -5.365 -0.374 0.965 1.00 0.00 C ATOM 36 O THR A 4 -6.043 0.581 0.591 1.00 0.00 O ATOM 37 CB THR A 4 -5.602 -1.059 3.418 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.506 -0.039 3.832 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.819 -1.401 4.687 1.00 0.00 C ATOM 0 H THR A 4 -5.275 1.603 2.769 1.00 0.00 H new ATOM 0 HA THR A 4 -3.810 -0.950 2.261 1.00 0.00 H new ATOM 0 HB THR A 4 -6.035 -1.969 3.003 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.109 -0.395 4.518 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.483 -1.882 5.406 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.002 -2.078 4.439 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.414 -0.487 5.122 1.00 0.00 H new ATOM 47 N CYS A 5 -5.120 -1.453 0.236 1.00 0.00 N ATOM 48 CA CYS A 5 -5.657 -1.584 -1.108 1.00 0.00 C ATOM 49 C CYS A 5 -6.653 -2.744 -1.115 1.00 0.00 C ATOM 50 O CYS A 5 -6.661 -3.555 -2.040 1.00 0.00 O ATOM 51 CB CYS A 5 -4.547 -1.778 -2.144 1.00 0.00 C ATOM 52 SG CYS A 5 -3.836 -3.463 -2.200 1.00 0.00 S ATOM 0 H CYS A 5 -4.557 -2.244 0.550 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.170 -0.664 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.942 -1.533 -3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.747 -1.068 -1.936 1.00 0.00 H new ATOM 57 N THR A 6 -7.470 -2.789 -0.073 1.00 0.00 N ATOM 58 CA THR A 6 -8.469 -3.836 0.052 1.00 0.00 C ATOM 59 C THR A 6 -9.194 -4.044 -1.278 1.00 0.00 C ATOM 60 O THR A 6 -9.703 -5.131 -1.549 1.00 0.00 O ATOM 61 CB THR A 6 -9.405 -3.461 1.202 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.814 -4.072 2.345 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.775 -4.135 1.086 1.00 0.00 C ATOM 0 H THR A 6 -7.460 -2.116 0.693 1.00 0.00 H new ATOM 0 HA THR A 6 -8.008 -4.795 0.288 1.00 0.00 H new ATOM 0 HB THR A 6 -9.533 -2.379 1.227 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.357 -3.877 3.137 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.400 -3.835 1.927 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.251 -3.833 0.153 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.650 -5.218 1.095 1.00 0.00 H new ATOM 71 N LEU A 7 -9.217 -2.985 -2.075 1.00 0.00 N ATOM 72 CA LEU A 7 -9.871 -3.038 -3.372 1.00 0.00 C ATOM 73 C LEU A 7 -8.861 -3.481 -4.431 1.00 0.00 C ATOM 74 O LEU A 7 -9.222 -4.149 -5.397 1.00 0.00 O ATOM 75 CB LEU A 7 -10.546 -1.700 -3.686 1.00 0.00 C ATOM 76 CG LEU A 7 -11.085 -0.922 -2.484 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.746 0.384 -2.929 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.030 -1.787 -1.649 1.00 0.00 C ATOM 0 H LEU A 7 -8.793 -2.085 -1.847 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.670 -3.779 -3.366 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.829 -1.068 -4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.371 -1.885 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.244 -0.656 -1.844 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.121 0.918 -2.056 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.014 1.004 -3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.574 0.162 -3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.398 -1.209 -0.801 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.871 -2.105 -2.265 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.495 -2.664 -1.285 1.00 0.00 H new ATOM 90 N GLY A 8 -7.658 -3.039 -4.252 1.00 0.00 N ATOM 91 CA GLY A 8 -6.567 -3.425 -5.131 1.00 0.00 C ATOM 92 C GLY A 8 -5.862 -2.194 -5.704 1.00 0.00 C ATOM 93 O GLY A 8 -5.160 -2.287 -6.710 1.00 0.00 O ATOM 0 H GLY A 8 -7.390 -2.403 -3.501 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.851 -4.035 -4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.951 -4.040 -5.945 1.00 0.00 H new ATOM 97 N THR A 9 -6.074 -1.067 -5.039 1.00 0.00 N ATOM 98 CA THR A 9 -5.468 0.181 -5.469 1.00 0.00 C ATOM 99 C THR A 9 -4.878 0.928 -4.271 1.00 0.00 C ATOM 100 O THR A 9 -5.262 0.680 -3.129 1.00 0.00 O ATOM 101 CB THR A 9 -6.528 0.986 -6.224 1.00 0.00 C ATOM 102 OG1 THR A 9 -6.764 0.225 -7.406 1.00 0.00 O ATOM 103 CG2 THR A 9 -5.991 2.321 -6.743 1.00 0.00 C ATOM 0 H THR A 9 -6.657 -0.993 -4.205 1.00 0.00 H new ATOM 0 HA THR A 9 -4.632 0.002 -6.145 1.00 0.00 H new ATOM 0 HB THR A 9 -7.380 1.168 -5.569 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.441 0.674 -7.954 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.784 2.852 -7.271 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.646 2.925 -5.904 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.160 2.139 -7.425 1.00 0.00 H new ATOM 111 N CYS A 10 -3.953 1.828 -4.573 1.00 0.00 N ATOM 112 CA CYS A 10 -3.307 2.613 -3.535 1.00 0.00 C ATOM 113 C CYS A 10 -3.584 4.092 -3.808 1.00 0.00 C ATOM 114 O CYS A 10 -3.868 4.475 -4.942 1.00 0.00 O ATOM 115 CB CYS A 10 -1.808 2.318 -3.454 1.00 0.00 C ATOM 116 SG CYS A 10 -1.383 0.690 -2.736 1.00 0.00 S ATOM 0 H CYS A 10 -3.636 2.031 -5.521 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.717 2.342 -2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.386 2.378 -4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.330 3.097 -2.860 1.00 0.00 H new ATOM 121 N TYR A 11 -3.490 4.885 -2.750 1.00 0.00 N ATOM 122 CA TYR A 11 -3.727 6.314 -2.863 1.00 0.00 C ATOM 123 C TYR A 11 -2.411 7.092 -2.818 1.00 0.00 C ATOM 124 O TYR A 11 -2.288 8.147 -3.439 1.00 0.00 O ATOM 125 CB TYR A 11 -4.574 6.697 -1.647 1.00 0.00 C ATOM 126 CG TYR A 11 -6.074 6.459 -1.835 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.515 5.513 -2.737 1.00 0.00 C ATOM 128 CD2 TYR A 11 -6.986 7.191 -1.101 1.00 0.00 C ATOM 129 CE1 TYR A 11 -7.927 5.289 -2.913 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.398 6.967 -1.278 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.798 6.027 -2.175 1.00 0.00 C ATOM 132 OH TYR A 11 -10.132 5.815 -2.342 1.00 0.00 O ATOM 0 H TYR A 11 -3.253 4.565 -1.811 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.219 6.549 -3.807 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.231 6.127 -0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.409 7.750 -1.419 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.802 4.940 -3.311 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.641 7.931 -0.394 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.286 4.551 -3.616 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.122 7.533 -0.711 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.635 6.412 -1.749 1.00 0.00 H new ATOM 142 N THR A 12 -1.460 6.544 -2.077 1.00 0.00 N ATOM 143 CA THR A 12 -0.158 7.174 -1.943 1.00 0.00 C ATOM 144 C THR A 12 0.789 6.680 -3.039 1.00 0.00 C ATOM 145 O THR A 12 1.112 5.495 -3.096 1.00 0.00 O ATOM 146 CB THR A 12 0.356 6.901 -0.528 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.512 7.660 0.310 1.00 0.00 O ATOM 148 CG2 THR A 12 1.738 7.508 -0.279 1.00 0.00 C ATOM 0 H THR A 12 -1.565 5.670 -1.563 1.00 0.00 H new ATOM 0 HA THR A 12 -0.225 8.254 -2.077 1.00 0.00 H new ATOM 0 HB THR A 12 0.396 5.825 -0.359 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.335 7.154 0.472 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.055 7.285 0.740 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.454 7.084 -0.983 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.691 8.588 -0.416 1.00 0.00 H new ATOM 156 N GLN A 13 1.206 7.614 -3.880 1.00 0.00 N ATOM 157 CA GLN A 13 2.109 7.290 -4.971 1.00 0.00 C ATOM 158 C GLN A 13 3.433 6.751 -4.422 1.00 0.00 C ATOM 159 O GLN A 13 3.848 7.117 -3.324 1.00 0.00 O ATOM 160 CB GLN A 13 2.343 8.505 -5.870 1.00 0.00 C ATOM 161 CG GLN A 13 1.185 8.692 -6.851 1.00 0.00 C ATOM 162 CD GLN A 13 1.465 9.845 -7.817 1.00 0.00 C ATOM 163 OE1 GLN A 13 2.127 10.815 -7.491 1.00 0.00 O ATOM 164 NE2 GLN A 13 0.924 9.685 -9.022 1.00 0.00 N ATOM 0 H GLN A 13 0.935 8.596 -3.828 1.00 0.00 H new ATOM 0 HA GLN A 13 1.647 6.513 -5.580 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.453 9.400 -5.257 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.275 8.380 -6.421 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.028 7.772 -7.414 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.265 8.890 -6.300 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.380 8.847 -9.230 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.053 10.400 -9.738 1.00 0.00 H new ATOM 173 N GLY A 14 4.057 5.889 -5.212 1.00 0.00 N ATOM 174 CA GLY A 14 5.324 5.296 -4.819 1.00 0.00 C ATOM 175 C GLY A 14 5.102 4.019 -4.006 1.00 0.00 C ATOM 176 O GLY A 14 6.033 3.240 -3.802 1.00 0.00 O ATOM 0 H GLY A 14 3.709 5.587 -6.122 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.914 5.068 -5.707 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.898 6.012 -4.230 1.00 0.00 H new ATOM 180 N CYS A 15 3.866 3.844 -3.564 1.00 0.00 N ATOM 181 CA CYS A 15 3.512 2.675 -2.777 1.00 0.00 C ATOM 182 C CYS A 15 2.837 1.660 -3.704 1.00 0.00 C ATOM 183 O CYS A 15 2.123 2.039 -4.631 1.00 0.00 O ATOM 184 CB CYS A 15 2.622 3.041 -1.588 1.00 0.00 C ATOM 185 SG CYS A 15 3.526 3.442 -0.049 1.00 0.00 S ATOM 0 H CYS A 15 3.097 4.492 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 15 4.413 2.234 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.005 3.896 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.945 2.210 -1.389 1.00 0.00 H new ATOM 190 N THR A 16 3.087 0.390 -3.419 1.00 0.00 N ATOM 191 CA THR A 16 2.512 -0.682 -4.215 1.00 0.00 C ATOM 192 C THR A 16 1.367 -1.354 -3.455 1.00 0.00 C ATOM 193 O THR A 16 1.421 -1.487 -2.234 1.00 0.00 O ATOM 194 CB THR A 16 3.639 -1.645 -4.594 1.00 0.00 C ATOM 195 OG1 THR A 16 4.534 -1.586 -3.486 1.00 0.00 O ATOM 196 CG2 THR A 16 4.472 -1.137 -5.773 1.00 0.00 C ATOM 0 H THR A 16 3.679 0.079 -2.649 1.00 0.00 H new ATOM 0 HA THR A 16 2.069 -0.300 -5.135 1.00 0.00 H new ATOM 0 HB THR A 16 3.216 -2.619 -4.841 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.020 -1.547 -2.652 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.258 -1.858 -6.001 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.830 -1.012 -6.645 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.923 -0.179 -5.514 1.00 0.00 H new ATOM 204 N CYS A 17 0.358 -1.762 -4.211 1.00 0.00 N ATOM 205 CA CYS A 17 -0.798 -2.417 -3.624 1.00 0.00 C ATOM 206 C CYS A 17 -0.418 -3.865 -3.303 1.00 0.00 C ATOM 207 O CYS A 17 -0.583 -4.754 -4.138 1.00 0.00 O ATOM 208 CB CYS A 17 -2.020 -2.339 -4.542 1.00 0.00 C ATOM 209 SG CYS A 17 -3.325 -3.573 -4.191 1.00 0.00 S ATOM 0 H CYS A 17 0.317 -1.652 -5.224 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.082 -1.904 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.452 -1.342 -4.464 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.690 -2.463 -5.573 1.00 0.00 H new ATOM 214 N SER A 18 0.084 -4.057 -2.093 1.00 0.00 N ATOM 215 CA SER A 18 0.371 -5.395 -1.604 1.00 0.00 C ATOM 216 C SER A 18 -0.785 -5.895 -0.736 1.00 0.00 C ATOM 217 O SER A 18 -0.636 -6.048 0.475 1.00 0.00 O ATOM 218 CB SER A 18 1.680 -5.423 -0.813 1.00 0.00 C ATOM 219 OG SER A 18 1.865 -4.237 -0.045 1.00 0.00 O ATOM 0 H SER A 18 0.300 -3.308 -1.435 1.00 0.00 H new ATOM 0 HA SER A 18 0.483 -6.056 -2.463 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.685 -6.288 -0.150 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.517 -5.544 -1.501 1.00 0.00 H new ATOM 0 HG SER A 18 1.002 -3.940 0.311 1.00 0.00 H new ATOM 225 N TRP A 19 -1.913 -6.135 -1.391 1.00 0.00 N ATOM 226 CA TRP A 19 -3.128 -6.492 -0.679 1.00 0.00 C ATOM 227 C TRP A 19 -2.735 -7.333 0.537 1.00 0.00 C ATOM 228 O TRP A 19 -1.783 -8.110 0.477 1.00 0.00 O ATOM 229 CB TRP A 19 -4.116 -7.206 -1.605 1.00 0.00 C ATOM 230 CG TRP A 19 -5.553 -7.230 -1.082 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.589 -6.480 -1.480 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.075 -8.083 -0.041 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.735 -6.785 -0.775 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.413 -7.790 0.128 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.437 -9.068 0.733 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.227 -8.439 1.065 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.264 -9.707 1.664 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.613 -9.425 1.847 1.00 0.00 C ATOM 0 H TRP A 19 -2.010 -6.089 -2.405 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.647 -5.599 -0.331 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.103 -6.717 -2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.779 -8.231 -1.758 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.534 -5.730 -2.256 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.651 -6.352 -0.895 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.391 -9.312 0.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.272 -8.192 1.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.823 -10.473 2.284 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.184 -9.964 2.588 1.00 0.00 H new ATOM 249 N PRO A 20 -3.507 -7.146 1.640 1.00 0.00 N ATOM 250 CA PRO A 20 -4.490 -6.077 1.692 1.00 0.00 C ATOM 251 C PRO A 20 -3.814 -4.719 1.891 1.00 0.00 C ATOM 252 O PRO A 20 -4.429 -3.676 1.672 1.00 0.00 O ATOM 253 CB PRO A 20 -5.418 -6.452 2.836 1.00 0.00 C ATOM 254 CG PRO A 20 -4.658 -7.464 3.676 1.00 0.00 C ATOM 255 CD PRO A 20 -3.466 -7.942 2.863 1.00 0.00 C ATOM 0 HA PRO A 20 -5.048 -5.973 0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.683 -5.575 3.427 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.349 -6.877 2.460 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.326 -7.012 4.611 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.302 -8.303 3.939 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.532 -7.790 3.403 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.538 -9.007 2.644 1.00 0.00 H new ATOM 263 N ILE A 21 -2.557 -4.775 2.306 1.00 0.00 N ATOM 264 CA ILE A 21 -1.853 -3.575 2.725 1.00 0.00 C ATOM 265 C ILE A 21 -1.075 -3.005 1.537 1.00 0.00 C ATOM 266 O ILE A 21 -0.813 -3.711 0.564 1.00 0.00 O ATOM 267 CB ILE A 21 -0.980 -3.866 3.948 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.838 -4.255 5.153 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.058 -2.684 4.258 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.129 -3.038 6.035 1.00 0.00 C ATOM 0 H ILE A 21 -2.008 -5.633 2.361 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.561 -2.809 3.041 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.342 -4.719 3.717 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.776 -4.693 4.810 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.325 -5.018 5.738 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.551 -2.917 5.131 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.591 -2.495 3.403 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.659 -1.797 4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.741 -3.342 6.884 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.190 -2.617 6.396 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.664 -2.287 5.454 1.00 0.00 H new ATOM 282 N CYS A 22 -0.728 -1.731 1.655 1.00 0.00 N ATOM 283 CA CYS A 22 0.122 -1.092 0.665 1.00 0.00 C ATOM 284 C CYS A 22 1.541 -1.011 1.231 1.00 0.00 C ATOM 285 O CYS A 22 1.753 -0.450 2.305 1.00 0.00 O ATOM 286 CB CYS A 22 -0.412 0.285 0.264 1.00 0.00 C ATOM 287 SG CYS A 22 -1.781 0.252 -0.951 1.00 0.00 S ATOM 0 H CYS A 22 -1.020 -1.125 2.421 1.00 0.00 H new ATOM 0 HA CYS A 22 0.129 -1.686 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.753 0.802 1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.409 0.871 -0.150 1.00 0.00 H new ATOM 292 N LYS A 23 2.476 -1.578 0.483 1.00 0.00 N ATOM 293 CA LYS A 23 3.868 -1.578 0.898 1.00 0.00 C ATOM 294 C LYS A 23 4.680 -0.704 -0.061 1.00 0.00 C ATOM 295 O LYS A 23 4.245 -0.431 -1.178 1.00 0.00 O ATOM 296 CB LYS A 23 4.392 -3.010 1.018 1.00 0.00 C ATOM 297 CG LYS A 23 4.147 -3.569 2.420 1.00 0.00 C ATOM 298 CD LYS A 23 2.782 -4.255 2.506 1.00 0.00 C ATOM 299 CE LYS A 23 2.531 -4.804 3.912 1.00 0.00 C ATOM 300 NZ LYS A 23 2.034 -6.196 3.844 1.00 0.00 N ATOM 0 H LYS A 23 2.297 -2.041 -0.408 1.00 0.00 H new ATOM 0 HA LYS A 23 3.970 -1.143 1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.901 -3.644 0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.459 -3.030 0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.932 -4.281 2.674 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.199 -2.762 3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.997 -3.545 2.244 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.733 -5.067 1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.453 -4.769 4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.805 -4.177 4.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.853 -6.547 4.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.152 -6.223 3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.747 -6.797 3.385 1.00 0.00 H new ATOM 313 N ARG A 24 5.846 -0.289 0.413 1.00 0.00 N ATOM 314 CA ARG A 24 6.723 0.548 -0.389 1.00 0.00 C ATOM 315 C ARG A 24 8.130 -0.050 -0.437 1.00 0.00 C ATOM 316 O ARG A 24 8.886 0.051 0.528 1.00 0.00 O ATOM 317 CB ARG A 24 6.799 1.967 0.179 1.00 0.00 C ATOM 318 CG ARG A 24 7.162 2.976 -0.913 1.00 0.00 C ATOM 319 CD ARG A 24 7.450 4.353 -0.312 1.00 0.00 C ATOM 320 NE ARG A 24 6.461 5.337 -0.804 1.00 0.00 N ATOM 321 CZ ARG A 24 6.366 6.596 -0.356 1.00 0.00 C ATOM 322 NH1 ARG A 24 7.199 7.032 0.599 1.00 0.00 N ATOM 323 NH2 ARG A 24 5.437 7.419 -0.860 1.00 0.00 N ATOM 0 H ARG A 24 6.203 -0.516 1.341 1.00 0.00 H new ATOM 0 HA ARG A 24 6.309 0.593 -1.396 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.841 2.236 0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.542 2.004 0.975 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.036 2.625 -1.462 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.344 3.052 -1.630 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.411 4.299 0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.457 4.672 -0.580 1.00 0.00 H new ATOM 0 HE ARG A 24 5.810 5.038 -1.530 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.905 6.405 0.985 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.127 7.991 0.940 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.801 7.087 -1.585 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.365 8.377 -0.518 1.00 0.00 H new ATOM 337 N ASN A 25 8.440 -0.662 -1.572 1.00 0.00 N ATOM 338 CA ASN A 25 9.742 -1.277 -1.759 1.00 0.00 C ATOM 339 C ASN A 25 9.932 -2.385 -0.722 1.00 0.00 C ATOM 340 O ASN A 25 11.060 -2.696 -0.338 1.00 0.00 O ATOM 341 CB ASN A 25 10.865 -0.256 -1.571 1.00 0.00 C ATOM 342 CG ASN A 25 10.880 0.761 -2.714 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.784 0.421 -3.882 1.00 0.00 O ATOM 344 ND2 ASN A 25 11.006 2.024 -2.315 1.00 0.00 N ATOM 0 H ASN A 25 7.811 -0.744 -2.371 1.00 0.00 H new ATOM 0 HA ASN A 25 9.784 -1.677 -2.772 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.735 0.262 -0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.825 -0.770 -1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.027 2.777 -3.003 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.082 2.240 -1.321 1.00 0.00 H new ATOM 351 N GLY A 26 8.813 -2.951 -0.295 1.00 0.00 N ATOM 352 CA GLY A 26 8.841 -4.017 0.691 1.00 0.00 C ATOM 353 C GLY A 26 8.872 -3.450 2.112 1.00 0.00 C ATOM 354 O GLY A 26 9.604 -3.947 2.967 1.00 0.00 O ATOM 0 H GLY A 26 7.880 -2.691 -0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.964 -4.653 0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.716 -4.645 0.527 1.00 0.00 H new ATOM 358 N LEU A 27 8.068 -2.418 2.320 1.00 0.00 N ATOM 359 CA LEU A 27 7.993 -1.779 3.622 1.00 0.00 C ATOM 360 C LEU A 27 6.587 -1.209 3.826 1.00 0.00 C ATOM 361 O LEU A 27 6.149 -0.344 3.070 1.00 0.00 O ATOM 362 CB LEU A 27 9.106 -0.739 3.773 1.00 0.00 C ATOM 363 CG LEU A 27 10.521 -1.219 3.444 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.484 -0.037 3.312 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.006 -2.241 4.475 1.00 0.00 C ATOM 0 H LEU A 27 7.463 -2.009 1.608 1.00 0.00 H new ATOM 0 HA LEU A 27 8.160 -2.509 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.873 0.110 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.097 -0.373 4.800 1.00 0.00 H new ATOM 0 HG LEU A 27 10.495 -1.723 2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.483 -0.406 3.078 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.144 0.622 2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.512 0.516 4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.014 -2.566 4.218 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.013 -1.784 5.465 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.337 -3.101 4.477 1.00 0.00 H new ATOM 377 N PRO A 28 5.904 -1.730 4.879 1.00 0.00 N ATOM 378 CA PRO A 28 4.557 -1.284 5.192 1.00 0.00 C ATOM 379 C PRO A 28 4.577 0.100 5.846 1.00 0.00 C ATOM 380 O PRO A 28 4.042 0.282 6.938 1.00 0.00 O ATOM 381 CB PRO A 28 3.985 -2.360 6.099 1.00 0.00 C ATOM 382 CG PRO A 28 5.180 -3.132 6.635 1.00 0.00 C ATOM 383 CD PRO A 28 6.391 -2.757 5.797 1.00 0.00 C ATOM 0 HA PRO A 28 3.938 -1.162 4.303 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.408 -1.919 6.912 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.311 -3.016 5.549 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.352 -2.890 7.684 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.996 -4.205 6.582 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.202 -2.379 6.420 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.780 -3.619 5.256 1.00 0.00 H new ATOM 391 N VAL A 29 5.199 1.040 5.149 1.00 0.00 N ATOM 392 CA VAL A 29 5.296 2.401 5.649 1.00 0.00 C ATOM 393 C VAL A 29 4.311 3.290 4.886 1.00 0.00 C ATOM 394 O VAL A 29 4.534 4.492 4.747 1.00 0.00 O ATOM 395 CB VAL A 29 6.741 2.892 5.553 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.197 2.977 4.095 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.912 4.238 6.261 1.00 0.00 C ATOM 0 H VAL A 29 5.641 0.886 4.243 1.00 0.00 H new ATOM 0 HA VAL A 29 5.023 2.441 6.703 1.00 0.00 H new ATOM 0 HB VAL A 29 7.375 2.164 6.060 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.228 3.329 4.056 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.133 1.991 3.636 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.556 3.672 3.553 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.949 4.564 6.177 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.260 4.978 5.797 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.649 4.132 7.313 1.00 0.00 H new