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+ -166:sc= 0 (180deg=-0.119) 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=-0.000196 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.177 K(o=-0.18,f=-1.3!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 18 SER OG : rot -137:sc= -1.28 USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.498) USER MOD Single : A 25 ASN : amide:sc= -2.48! K(o=-2.5!,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.398 2.433 4.490 1.00 0.00 N ATOM 2 CA CYS A 1 2.436 3.218 3.735 1.00 0.00 C ATOM 3 C CYS A 1 1.265 3.561 4.658 1.00 0.00 C ATOM 4 O CYS A 1 0.803 4.701 4.683 1.00 0.00 O ATOM 5 CB CYS A 1 1.972 2.485 2.475 1.00 0.00 C ATOM 6 SG CYS A 1 3.322 1.919 1.376 1.00 0.00 S ATOM 0 H3 CYS A 1 4.297 2.390 3.968 1.00 0.00 H new ATOM 0 HA CYS A 1 2.907 4.138 3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.378 1.621 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.314 3.145 1.909 1.00 0.00 H new ATOM 11 N GLY A 2 0.819 2.555 5.396 1.00 0.00 N ATOM 12 CA GLY A 2 -0.288 2.736 6.319 1.00 0.00 C ATOM 13 C GLY A 2 -1.628 2.497 5.619 1.00 0.00 C ATOM 14 O GLY A 2 -2.543 1.922 6.205 1.00 0.00 O ATOM 0 H GLY A 2 1.205 1.611 5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.184 2.048 7.158 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.263 3.745 6.730 1.00 0.00 H new ATOM 18 N GLU A 3 -1.700 2.953 4.378 1.00 0.00 N ATOM 19 CA GLU A 3 -2.913 2.796 3.593 1.00 0.00 C ATOM 20 C GLU A 3 -3.123 1.326 3.228 1.00 0.00 C ATOM 21 O GLU A 3 -2.209 0.513 3.357 1.00 0.00 O ATOM 22 CB GLU A 3 -2.871 3.672 2.339 1.00 0.00 C ATOM 23 CG GLU A 3 -4.139 3.490 1.501 1.00 0.00 C ATOM 24 CD GLU A 3 -4.221 4.546 0.395 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.181 5.197 0.155 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.320 4.676 -0.184 1.00 0.00 O ATOM 0 H GLU A 3 -0.939 3.431 3.896 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.759 3.124 4.198 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.767 4.719 2.625 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.996 3.416 1.741 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.147 2.494 1.059 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.017 3.561 2.143 1.00 0.00 H new ATOM 33 N THR A 4 -4.333 1.027 2.779 1.00 0.00 N ATOM 34 CA THR A 4 -4.676 -0.331 2.394 1.00 0.00 C ATOM 35 C THR A 4 -5.305 -0.349 0.999 1.00 0.00 C ATOM 36 O THR A 4 -5.931 0.625 0.585 1.00 0.00 O ATOM 37 CB THR A 4 -5.585 -0.915 3.478 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.432 0.172 3.841 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.825 -1.243 4.765 1.00 0.00 C ATOM 0 H THR A 4 -5.089 1.703 2.673 1.00 0.00 H new ATOM 0 HA THR A 4 -3.787 -0.957 2.323 1.00 0.00 H new ATOM 0 HB THR A 4 -6.067 -1.818 3.102 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.056 -0.118 4.539 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.516 -1.654 5.501 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.046 -1.974 4.551 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.371 -0.335 5.161 1.00 0.00 H new ATOM 47 N CYS A 5 -5.114 -1.466 0.314 1.00 0.00 N ATOM 48 CA CYS A 5 -5.655 -1.624 -1.025 1.00 0.00 C ATOM 49 C CYS A 5 -6.636 -2.798 -1.013 1.00 0.00 C ATOM 50 O CYS A 5 -6.625 -3.631 -1.919 1.00 0.00 O ATOM 51 CB CYS A 5 -4.548 -1.816 -2.064 1.00 0.00 C ATOM 52 SG CYS A 5 -3.842 -3.504 -2.129 1.00 0.00 S ATOM 0 H CYS A 5 -4.592 -2.271 0.661 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.182 -0.715 -1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.945 -1.565 -3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.745 -1.109 -1.854 1.00 0.00 H new ATOM 57 N THR A 6 -7.461 -2.827 0.023 1.00 0.00 N ATOM 58 CA THR A 6 -8.446 -3.886 0.166 1.00 0.00 C ATOM 59 C THR A 6 -9.178 -4.114 -1.158 1.00 0.00 C ATOM 60 O THR A 6 -9.649 -5.218 -1.429 1.00 0.00 O ATOM 61 CB THR A 6 -9.379 -3.511 1.320 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.771 -4.103 2.464 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.740 -4.204 1.220 1.00 0.00 C ATOM 0 H THR A 6 -7.468 -2.134 0.772 1.00 0.00 H new ATOM 0 HA THR A 6 -7.973 -4.838 0.408 1.00 0.00 H new ATOM 0 HB THR A 6 -9.522 -2.431 1.336 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.310 -3.908 3.259 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.364 -3.904 2.062 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.227 -3.917 0.288 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.600 -5.285 1.239 1.00 0.00 H new ATOM 71 N LEU A 7 -9.252 -3.053 -1.947 1.00 0.00 N ATOM 72 CA LEU A 7 -9.919 -3.124 -3.236 1.00 0.00 C ATOM 73 C LEU A 7 -8.908 -3.534 -4.307 1.00 0.00 C ATOM 74 O LEU A 7 -9.267 -4.180 -5.291 1.00 0.00 O ATOM 75 CB LEU A 7 -10.639 -1.808 -3.541 1.00 0.00 C ATOM 76 CG LEU A 7 -11.159 -1.031 -2.330 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.870 0.251 -2.765 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.050 -1.914 -1.455 1.00 0.00 C ATOM 0 H LEU A 7 -8.861 -2.139 -1.719 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.695 -3.889 -3.221 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.957 -1.164 -4.095 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.481 -2.022 -4.199 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.305 -0.733 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.230 0.784 -1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.174 0.885 -3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.714 -0.001 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.407 -1.338 -0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.902 -2.263 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.477 -2.771 -1.101 1.00 0.00 H new ATOM 90 N GLY A 8 -7.700 -3.103 -4.107 1.00 0.00 N ATOM 91 CA GLY A 8 -6.613 -3.456 -5.005 1.00 0.00 C ATOM 92 C GLY A 8 -5.965 -2.203 -5.598 1.00 0.00 C ATOM 93 O GLY A 8 -5.314 -2.271 -6.639 1.00 0.00 O ATOM 0 H GLY A 8 -7.429 -2.502 -3.329 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.865 -4.037 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.990 -4.090 -5.808 1.00 0.00 H new ATOM 97 N THR A 9 -6.167 -1.089 -4.911 1.00 0.00 N ATOM 98 CA THR A 9 -5.610 0.177 -5.356 1.00 0.00 C ATOM 99 C THR A 9 -4.994 0.934 -4.178 1.00 0.00 C ATOM 100 O THR A 9 -5.313 0.656 -3.023 1.00 0.00 O ATOM 101 CB THR A 9 -6.719 0.957 -6.066 1.00 0.00 C ATOM 102 OG1 THR A 9 -6.953 0.216 -7.261 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.246 2.325 -6.563 1.00 0.00 C ATOM 0 H THR A 9 -6.709 -1.036 -4.049 1.00 0.00 H new ATOM 0 HA THR A 9 -4.795 0.023 -6.064 1.00 0.00 H new ATOM 0 HB THR A 9 -7.562 1.089 -5.388 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.660 0.651 -7.782 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.071 2.837 -7.059 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.905 2.922 -5.717 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.425 2.192 -7.268 1.00 0.00 H new ATOM 111 N CYS A 10 -4.123 1.875 -4.510 1.00 0.00 N ATOM 112 CA CYS A 10 -3.459 2.674 -3.494 1.00 0.00 C ATOM 113 C CYS A 10 -3.559 4.145 -3.899 1.00 0.00 C ATOM 114 O CYS A 10 -3.457 4.477 -5.080 1.00 0.00 O ATOM 115 CB CYS A 10 -2.008 2.234 -3.287 1.00 0.00 C ATOM 116 SG CYS A 10 -1.807 0.566 -2.562 1.00 0.00 S ATOM 0 H CYS A 10 -3.861 2.102 -5.469 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.953 2.529 -2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.494 2.261 -4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.512 2.958 -2.640 1.00 0.00 H new ATOM 121 N TYR A 11 -3.756 4.990 -2.897 1.00 0.00 N ATOM 122 CA TYR A 11 -3.870 6.419 -3.134 1.00 0.00 C ATOM 123 C TYR A 11 -2.499 7.095 -3.073 1.00 0.00 C ATOM 124 O TYR A 11 -2.229 8.027 -3.829 1.00 0.00 O ATOM 125 CB TYR A 11 -4.746 6.965 -2.005 1.00 0.00 C ATOM 126 CG TYR A 11 -6.247 6.760 -2.227 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.722 5.529 -2.634 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.124 7.804 -2.019 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.134 5.336 -2.843 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.536 7.611 -2.227 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.971 6.386 -2.628 1.00 0.00 C ATOM 132 OH TYR A 11 -10.304 6.203 -2.826 1.00 0.00 O ATOM 0 H TYR A 11 -3.840 4.712 -1.919 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.291 6.613 -4.120 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.458 6.484 -1.070 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.549 8.031 -1.889 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.035 4.711 -2.796 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.752 8.766 -1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.519 4.379 -3.163 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.233 8.420 -2.068 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.781 7.037 -2.634 1.00 0.00 H new ATOM 142 N THR A 12 -1.670 6.601 -2.165 1.00 0.00 N ATOM 143 CA THR A 12 -0.335 7.147 -1.995 1.00 0.00 C ATOM 144 C THR A 12 0.597 6.625 -3.090 1.00 0.00 C ATOM 145 O THR A 12 0.945 5.445 -3.105 1.00 0.00 O ATOM 146 CB THR A 12 0.138 6.806 -0.581 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.759 7.517 0.267 1.00 0.00 O ATOM 148 CG2 THR A 12 1.509 7.408 -0.261 1.00 0.00 C ATOM 0 H THR A 12 -1.898 5.828 -1.539 1.00 0.00 H new ATOM 0 HA THR A 12 -0.334 8.232 -2.101 1.00 0.00 H new ATOM 0 HB THR A 12 0.180 5.723 -0.464 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.525 7.350 1.204 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.798 7.136 0.754 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.248 7.024 -0.964 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.458 8.494 -0.345 1.00 0.00 H new ATOM 156 N GLN A 13 0.976 7.530 -3.982 1.00 0.00 N ATOM 157 CA GLN A 13 1.861 7.175 -5.078 1.00 0.00 C ATOM 158 C GLN A 13 3.220 6.723 -4.539 1.00 0.00 C ATOM 159 O GLN A 13 3.698 7.248 -3.534 1.00 0.00 O ATOM 160 CB GLN A 13 2.020 8.343 -6.054 1.00 0.00 C ATOM 161 CG GLN A 13 2.491 7.853 -7.424 1.00 0.00 C ATOM 162 CD GLN A 13 1.869 8.684 -8.548 1.00 0.00 C ATOM 163 OE1 GLN A 13 0.737 9.133 -8.470 1.00 0.00 O ATOM 164 NE2 GLN A 13 2.669 8.863 -9.595 1.00 0.00 N ATOM 0 H GLN A 13 0.686 8.508 -3.967 1.00 0.00 H new ATOM 0 HA GLN A 13 1.415 6.344 -5.625 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.070 8.866 -6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.737 9.060 -5.654 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.578 7.913 -7.482 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.222 6.804 -7.551 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.606 8.460 -9.596 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.346 9.404 -10.397 1.00 0.00 H new ATOM 173 N GLY A 14 3.802 5.754 -5.230 1.00 0.00 N ATOM 174 CA GLY A 14 5.096 5.226 -4.832 1.00 0.00 C ATOM 175 C GLY A 14 4.935 3.957 -3.992 1.00 0.00 C ATOM 176 O GLY A 14 5.898 3.221 -3.782 1.00 0.00 O ATOM 0 H GLY A 14 3.402 5.321 -6.062 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.692 5.007 -5.718 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.640 5.978 -4.261 1.00 0.00 H new ATOM 180 N CYS A 15 3.710 3.738 -3.536 1.00 0.00 N ATOM 181 CA CYS A 15 3.411 2.572 -2.724 1.00 0.00 C ATOM 182 C CYS A 15 2.664 1.559 -3.595 1.00 0.00 C ATOM 183 O CYS A 15 1.719 1.916 -4.296 1.00 0.00 O ATOM 184 CB CYS A 15 2.616 2.942 -1.471 1.00 0.00 C ATOM 185 SG CYS A 15 3.637 3.346 -0.006 1.00 0.00 S ATOM 0 H CYS A 15 2.913 4.349 -3.714 1.00 0.00 H new ATOM 0 HA CYS A 15 4.340 2.128 -2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.980 3.797 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.956 2.112 -1.219 1.00 0.00 H new ATOM 190 N THR A 16 3.117 0.316 -3.522 1.00 0.00 N ATOM 191 CA THR A 16 2.504 -0.750 -4.295 1.00 0.00 C ATOM 192 C THR A 16 1.373 -1.404 -3.499 1.00 0.00 C ATOM 193 O THR A 16 1.453 -1.516 -2.276 1.00 0.00 O ATOM 194 CB THR A 16 3.604 -1.732 -4.703 1.00 0.00 C ATOM 195 OG1 THR A 16 4.511 -1.713 -3.605 1.00 0.00 O ATOM 196 CG2 THR A 16 4.436 -1.221 -5.882 1.00 0.00 C ATOM 0 H THR A 16 3.901 0.024 -2.939 1.00 0.00 H new ATOM 0 HA THR A 16 2.040 -0.363 -5.202 1.00 0.00 H new ATOM 0 HB THR A 16 3.156 -2.691 -4.962 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.256 -2.324 -3.785 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.202 -1.955 -6.132 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.788 -1.065 -6.744 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.911 -0.278 -5.611 1.00 0.00 H new ATOM 204 N CYS A 17 0.343 -1.818 -4.224 1.00 0.00 N ATOM 205 CA CYS A 17 -0.803 -2.457 -3.600 1.00 0.00 C ATOM 206 C CYS A 17 -0.426 -3.902 -3.269 1.00 0.00 C ATOM 207 O CYS A 17 -0.617 -4.801 -4.087 1.00 0.00 O ATOM 208 CB CYS A 17 -2.046 -2.380 -4.488 1.00 0.00 C ATOM 209 SG CYS A 17 -3.334 -3.625 -4.114 1.00 0.00 S ATOM 0 H CYS A 17 0.279 -1.723 -5.238 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.061 -1.931 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.483 -1.386 -4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.740 -2.495 -5.528 1.00 0.00 H new ATOM 214 N SER A 18 0.104 -4.082 -2.067 1.00 0.00 N ATOM 215 CA SER A 18 0.394 -5.416 -1.569 1.00 0.00 C ATOM 216 C SER A 18 -0.745 -5.895 -0.667 1.00 0.00 C ATOM 217 O SER A 18 -0.578 -5.995 0.548 1.00 0.00 O ATOM 218 CB SER A 18 1.721 -5.444 -0.810 1.00 0.00 C ATOM 219 OG SER A 18 2.637 -4.468 -1.299 1.00 0.00 O ATOM 0 H SER A 18 0.340 -3.326 -1.424 1.00 0.00 H new ATOM 0 HA SER A 18 0.481 -6.089 -2.422 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.536 -5.269 0.250 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.167 -6.435 -0.896 1.00 0.00 H new ATOM 0 HG SER A 18 3.531 -4.863 -1.366 1.00 0.00 H new ATOM 225 N TRP A 19 -1.875 -6.180 -1.295 1.00 0.00 N ATOM 226 CA TRP A 19 -3.076 -6.530 -0.555 1.00 0.00 C ATOM 227 C TRP A 19 -2.652 -7.315 0.688 1.00 0.00 C ATOM 228 O TRP A 19 -1.677 -8.063 0.652 1.00 0.00 O ATOM 229 CB TRP A 19 -4.062 -7.296 -1.438 1.00 0.00 C ATOM 230 CG TRP A 19 -5.497 -7.306 -0.906 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.532 -6.558 -1.312 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.015 -8.139 0.152 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.675 -6.847 -0.595 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.351 -7.839 0.323 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.376 -9.113 0.939 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.163 -8.467 1.276 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.200 -9.733 1.885 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.548 -9.442 2.070 1.00 0.00 C ATOM 0 H TRP A 19 -1.985 -6.176 -2.309 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.608 -5.633 -0.237 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.058 -6.856 -2.435 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.717 -8.325 -1.542 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.478 -5.822 -2.101 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.590 -6.412 -0.716 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.332 -9.363 0.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.206 -8.213 1.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.759 -10.490 2.516 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.117 -9.966 2.823 1.00 0.00 H new ATOM 249 N PRO A 20 -3.427 -7.113 1.788 1.00 0.00 N ATOM 250 CA PRO A 20 -4.445 -6.076 1.805 1.00 0.00 C ATOM 251 C PRO A 20 -3.815 -4.690 1.952 1.00 0.00 C ATOM 252 O PRO A 20 -4.468 -3.678 1.704 1.00 0.00 O ATOM 253 CB PRO A 20 -5.357 -6.440 2.966 1.00 0.00 C ATOM 254 CG PRO A 20 -4.559 -7.395 3.840 1.00 0.00 C ATOM 255 CD PRO A 20 -3.354 -7.862 3.039 1.00 0.00 C ATOM 0 HA PRO A 20 -5.008 -6.025 0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.651 -5.552 3.525 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.274 -6.910 2.610 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.239 -6.898 4.756 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.173 -8.245 4.136 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.423 -7.658 3.569 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.390 -8.937 2.860 1.00 0.00 H new ATOM 263 N ILE A 21 -2.552 -4.689 2.353 1.00 0.00 N ATOM 264 CA ILE A 21 -1.886 -3.452 2.725 1.00 0.00 C ATOM 265 C ILE A 21 -1.079 -2.934 1.533 1.00 0.00 C ATOM 266 O ILE A 21 -0.821 -3.674 0.585 1.00 0.00 O ATOM 267 CB ILE A 21 -1.052 -3.653 3.992 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.945 -3.975 5.192 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.154 -2.442 4.255 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.398 -2.695 5.897 1.00 0.00 C ATOM 0 H ILE A 21 -1.972 -5.525 2.428 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.619 -2.684 2.972 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.399 -4.512 3.838 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.816 -4.540 4.860 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.403 -4.609 5.894 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.428 -2.611 5.161 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.521 -2.300 3.411 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.771 -1.552 4.380 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.031 -2.952 6.746 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.525 -2.145 6.249 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.961 -2.075 5.199 1.00 0.00 H new ATOM 282 N CYS A 22 -0.703 -1.667 1.620 1.00 0.00 N ATOM 283 CA CYS A 22 0.176 -1.077 0.625 1.00 0.00 C ATOM 284 C CYS A 22 1.591 -1.026 1.205 1.00 0.00 C ATOM 285 O CYS A 22 1.776 -0.673 2.368 1.00 0.00 O ATOM 286 CB CYS A 22 -0.311 0.304 0.186 1.00 0.00 C ATOM 287 SG CYS A 22 -1.925 0.311 -0.677 1.00 0.00 S ATOM 0 H CYS A 22 -0.991 -1.032 2.365 1.00 0.00 H new ATOM 0 HA CYS A 22 0.175 -1.692 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.382 0.945 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.438 0.746 -0.471 1.00 0.00 H new ATOM 292 N LYS A 23 2.553 -1.383 0.366 1.00 0.00 N ATOM 293 CA LYS A 23 3.945 -1.382 0.782 1.00 0.00 C ATOM 294 C LYS A 23 4.729 -0.390 -0.080 1.00 0.00 C ATOM 295 O LYS A 23 4.275 -0.002 -1.155 1.00 0.00 O ATOM 296 CB LYS A 23 4.514 -2.802 0.755 1.00 0.00 C ATOM 297 CG LYS A 23 4.279 -3.512 2.090 1.00 0.00 C ATOM 298 CD LYS A 23 2.783 -3.676 2.367 1.00 0.00 C ATOM 299 CE LYS A 23 2.532 -4.810 3.363 1.00 0.00 C ATOM 300 NZ LYS A 23 2.483 -6.113 2.664 1.00 0.00 N ATOM 0 H LYS A 23 2.396 -1.675 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 23 4.033 -1.048 1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.047 -3.370 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.582 -2.766 0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.759 -4.490 2.075 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.741 -2.942 2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.378 -2.744 2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.257 -3.883 1.435 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.322 -4.823 4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.593 -4.638 3.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.618 -6.881 3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.559 -6.223 2.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.237 -6.152 1.949 1.00 0.00 H new ATOM 313 N ARG A 24 5.895 -0.008 0.423 1.00 0.00 N ATOM 314 CA ARG A 24 6.745 0.931 -0.288 1.00 0.00 C ATOM 315 C ARG A 24 8.161 0.366 -0.424 1.00 0.00 C ATOM 316 O ARG A 24 8.958 0.447 0.511 1.00 0.00 O ATOM 317 CB ARG A 24 6.808 2.276 0.440 1.00 0.00 C ATOM 318 CG ARG A 24 7.069 3.419 -0.544 1.00 0.00 C ATOM 319 CD ARG A 24 7.551 4.672 0.189 1.00 0.00 C ATOM 320 NE ARG A 24 6.567 5.766 0.021 1.00 0.00 N ATOM 321 CZ ARG A 24 6.861 7.067 0.145 1.00 0.00 C ATOM 322 NH1 ARG A 24 8.113 7.446 0.439 1.00 0.00 N ATOM 323 NH2 ARG A 24 5.904 7.990 -0.024 1.00 0.00 N ATOM 0 H ARG A 24 6.270 -0.332 1.314 1.00 0.00 H new ATOM 0 HA ARG A 24 6.315 1.086 -1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.871 2.452 0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.597 2.251 1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.816 3.111 -1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.157 3.644 -1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.688 4.454 1.248 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.521 4.981 -0.201 1.00 0.00 H new ATOM 0 HE ARG A 24 5.605 5.513 -0.203 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.841 6.744 0.568 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.337 8.437 0.533 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.951 7.702 -0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.128 8.981 0.071 1.00 0.00 H new ATOM 337 N ASN A 25 8.430 -0.193 -1.593 1.00 0.00 N ATOM 338 CA ASN A 25 9.736 -0.770 -1.863 1.00 0.00 C ATOM 339 C ASN A 25 9.917 -2.029 -1.013 1.00 0.00 C ATOM 340 O ASN A 25 11.044 -2.444 -0.743 1.00 0.00 O ATOM 341 CB ASN A 25 10.857 0.208 -1.505 1.00 0.00 C ATOM 342 CG ASN A 25 10.592 1.589 -2.109 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.888 1.857 -3.262 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.021 2.447 -1.268 1.00 0.00 N ATOM 0 H ASN A 25 7.766 -0.259 -2.365 1.00 0.00 H new ATOM 0 HA ASN A 25 9.788 -1.003 -2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.940 0.291 -0.421 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.810 -0.176 -1.870 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.804 3.395 -1.576 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.800 2.157 -0.316 1.00 0.00 H new ATOM 351 N GLY A 26 8.792 -2.603 -0.615 1.00 0.00 N ATOM 352 CA GLY A 26 8.813 -3.806 0.200 1.00 0.00 C ATOM 353 C GLY A 26 8.849 -3.459 1.691 1.00 0.00 C ATOM 354 O GLY A 26 9.566 -4.095 2.461 1.00 0.00 O ATOM 0 H GLY A 26 7.859 -2.258 -0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.932 -4.410 -0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.684 -4.409 -0.058 1.00 0.00 H new ATOM 358 N LEU A 27 8.067 -2.453 2.050 1.00 0.00 N ATOM 359 CA LEU A 27 8.000 -2.014 3.434 1.00 0.00 C ATOM 360 C LEU A 27 6.603 -1.462 3.722 1.00 0.00 C ATOM 361 O LEU A 27 6.132 -0.562 3.028 1.00 0.00 O ATOM 362 CB LEU A 27 9.127 -1.024 3.736 1.00 0.00 C ATOM 363 CG LEU A 27 10.537 -1.475 3.348 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.513 -0.298 3.369 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.009 -2.627 4.239 1.00 0.00 C ATOM 0 H LEU A 27 7.474 -1.929 1.407 1.00 0.00 H new ATOM 0 HA LEU A 27 8.156 -2.855 4.109 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.911 -0.089 3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.117 -0.807 4.804 1.00 0.00 H new ATOM 0 HG LEU A 27 10.507 -1.851 2.325 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.508 -0.645 3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.182 0.462 2.661 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.546 0.129 4.371 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.014 -2.928 3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.020 -2.301 5.279 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.330 -3.473 4.131 1.00 0.00 H new ATOM 377 N PRO A 28 5.964 -2.038 4.775 1.00 0.00 N ATOM 378 CA PRO A 28 4.629 -1.612 5.164 1.00 0.00 C ATOM 379 C PRO A 28 4.672 -0.263 5.884 1.00 0.00 C ATOM 380 O PRO A 28 4.168 -0.134 6.999 1.00 0.00 O ATOM 381 CB PRO A 28 4.098 -2.736 6.039 1.00 0.00 C ATOM 382 CG PRO A 28 5.316 -3.528 6.487 1.00 0.00 C ATOM 383 CD PRO A 28 6.491 -3.106 5.620 1.00 0.00 C ATOM 0 HA PRO A 28 3.974 -1.447 4.309 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.553 -2.340 6.896 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.404 -3.368 5.485 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.530 -3.337 7.539 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.133 -4.598 6.388 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.325 -2.755 6.227 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.861 -3.939 5.021 1.00 0.00 H new ATOM 391 N VAL A 29 5.280 0.708 5.219 1.00 0.00 N ATOM 392 CA VAL A 29 5.395 2.043 5.781 1.00 0.00 C ATOM 393 C VAL A 29 4.477 2.996 5.015 1.00 0.00 C ATOM 394 O VAL A 29 4.757 4.189 4.916 1.00 0.00 O ATOM 395 CB VAL A 29 6.859 2.488 5.774 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.372 2.665 4.343 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.045 3.772 6.586 1.00 0.00 C ATOM 0 H VAL A 29 5.699 0.597 4.295 1.00 0.00 H new ATOM 0 HA VAL A 29 5.072 2.048 6.822 1.00 0.00 H new ATOM 0 HB VAL A 29 7.450 1.704 6.247 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.415 2.982 4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.292 1.719 3.808 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.775 3.421 3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.094 4.067 6.565 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.436 4.567 6.155 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.737 3.598 7.617 1.00 0.00 H new