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=-0.0252) 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=-0.00763 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 85:sc= 0.0959 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 44:sc= 0.292 USER MOD Single : A 18 SER OG : rot -130:sc= -1.29 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.5 F(o=-1.3,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.206 2.690 4.442 1.00 0.00 N ATOM 2 CA CYS A 1 2.190 3.414 3.696 1.00 0.00 C ATOM 3 C CYS A 1 1.019 3.705 4.637 1.00 0.00 C ATOM 4 O CYS A 1 0.511 4.825 4.674 1.00 0.00 O ATOM 5 CB CYS A 1 1.745 2.642 2.452 1.00 0.00 C ATOM 6 SG CYS A 1 3.105 2.116 1.348 1.00 0.00 S ATOM 0 H3 CYS A 1 4.096 2.689 3.905 1.00 0.00 H new ATOM 0 HA CYS A 1 2.603 4.354 3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.191 1.758 2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.054 3.264 1.883 1.00 0.00 H new ATOM 11 N GLY A 2 0.624 2.678 5.374 1.00 0.00 N ATOM 12 CA GLY A 2 -0.478 2.809 6.312 1.00 0.00 C ATOM 13 C GLY A 2 -1.818 2.541 5.625 1.00 0.00 C ATOM 14 O GLY A 2 -2.696 1.898 6.198 1.00 0.00 O ATOM 0 H GLY A 2 1.048 1.751 5.341 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.342 2.110 7.138 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.479 3.812 6.740 1.00 0.00 H new ATOM 18 N GLU A 3 -1.933 3.047 4.406 1.00 0.00 N ATOM 19 CA GLU A 3 -3.151 2.870 3.634 1.00 0.00 C ATOM 20 C GLU A 3 -3.298 1.410 3.200 1.00 0.00 C ATOM 21 O GLU A 3 -2.335 0.646 3.245 1.00 0.00 O ATOM 22 CB GLU A 3 -3.176 3.807 2.425 1.00 0.00 C ATOM 23 CG GLU A 3 -1.944 3.594 1.542 1.00 0.00 C ATOM 24 CD GLU A 3 -2.117 4.281 0.186 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.415 5.495 0.199 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.946 3.577 -0.833 1.00 0.00 O ATOM 0 H GLU A 3 -1.202 3.580 3.934 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.999 3.127 4.268 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.080 3.631 1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.211 4.843 2.763 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.060 3.988 2.043 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.778 2.527 1.395 1.00 0.00 H new ATOM 33 N THR A 4 -4.510 1.067 2.789 1.00 0.00 N ATOM 34 CA THR A 4 -4.795 -0.288 2.347 1.00 0.00 C ATOM 35 C THR A 4 -5.413 -0.273 0.948 1.00 0.00 C ATOM 36 O THR A 4 -6.058 0.700 0.560 1.00 0.00 O ATOM 37 CB THR A 4 -5.685 -0.951 3.399 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.614 0.069 3.761 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.936 -1.249 4.699 1.00 0.00 C ATOM 0 H THR A 4 -5.306 1.704 2.753 1.00 0.00 H new ATOM 0 HA THR A 4 -3.882 -0.876 2.258 1.00 0.00 H new ATOM 0 HB THR A 4 -6.093 -1.877 2.995 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.231 -0.277 4.439 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.615 -1.719 5.411 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.103 -1.922 4.493 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.555 -0.319 5.121 1.00 0.00 H new ATOM 47 N CYS A 5 -5.195 -1.364 0.229 1.00 0.00 N ATOM 48 CA CYS A 5 -5.723 -1.489 -1.119 1.00 0.00 C ATOM 49 C CYS A 5 -6.715 -2.654 -1.141 1.00 0.00 C ATOM 50 O CYS A 5 -6.711 -3.460 -2.070 1.00 0.00 O ATOM 51 CB CYS A 5 -4.607 -1.672 -2.150 1.00 0.00 C ATOM 52 SG CYS A 5 -3.907 -3.361 -2.232 1.00 0.00 S ATOM 0 H CYS A 5 -4.660 -2.169 0.554 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.237 -0.569 -1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.993 -1.406 -3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.803 -0.971 -1.923 1.00 0.00 H new ATOM 57 N THR A 6 -7.540 -2.706 -0.106 1.00 0.00 N ATOM 58 CA THR A 6 -8.536 -3.758 0.007 1.00 0.00 C ATOM 59 C THR A 6 -9.260 -3.952 -1.328 1.00 0.00 C ATOM 60 O THR A 6 -9.759 -5.039 -1.614 1.00 0.00 O ATOM 61 CB THR A 6 -9.474 -3.401 1.161 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.879 -4.023 2.297 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.839 -4.081 1.037 1.00 0.00 C ATOM 0 H THR A 6 -7.539 -2.036 0.663 1.00 0.00 H new ATOM 0 HA THR A 6 -8.073 -4.718 0.233 1.00 0.00 H new ATOM 0 HB THR A 6 -9.609 -2.320 1.198 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.422 -3.841 3.092 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.466 -3.794 1.881 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.317 -3.771 0.108 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.708 -5.163 1.034 1.00 0.00 H new ATOM 71 N LEU A 7 -9.292 -2.882 -2.107 1.00 0.00 N ATOM 72 CA LEU A 7 -9.947 -2.919 -3.404 1.00 0.00 C ATOM 73 C LEU A 7 -8.930 -3.329 -4.472 1.00 0.00 C ATOM 74 O LEU A 7 -9.286 -3.973 -5.457 1.00 0.00 O ATOM 75 CB LEU A 7 -10.640 -1.587 -3.694 1.00 0.00 C ATOM 76 CG LEU A 7 -11.180 -0.833 -2.477 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.867 0.467 -2.898 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.104 -1.726 -1.645 1.00 0.00 C ATOM 0 H LEU A 7 -8.875 -1.983 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.737 -3.670 -3.410 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.935 -0.939 -4.215 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.468 -1.772 -4.379 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.337 -0.561 -1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.242 0.983 -2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.151 1.106 -3.415 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.699 0.240 -3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.474 -1.166 -0.786 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.946 -2.050 -2.257 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.551 -2.599 -1.298 1.00 0.00 H new ATOM 90 N GLY A 8 -7.727 -2.895 -4.270 1.00 0.00 N ATOM 91 CA GLY A 8 -6.633 -3.247 -5.159 1.00 0.00 C ATOM 92 C GLY A 8 -5.960 -1.995 -5.724 1.00 0.00 C ATOM 93 O GLY A 8 -5.297 -2.054 -6.757 1.00 0.00 O ATOM 0 H GLY A 8 -7.462 -2.290 -3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.900 -3.846 -4.619 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.008 -3.863 -5.976 1.00 0.00 H new ATOM 97 N THR A 9 -6.156 -0.888 -5.020 1.00 0.00 N ATOM 98 CA THR A 9 -5.577 0.377 -5.439 1.00 0.00 C ATOM 99 C THR A 9 -4.934 1.089 -4.248 1.00 0.00 C ATOM 100 O THR A 9 -5.290 0.831 -3.099 1.00 0.00 O ATOM 101 CB THR A 9 -6.676 1.198 -6.117 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.028 0.428 -7.263 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.151 2.512 -6.699 1.00 0.00 C ATOM 0 H THR A 9 -6.707 -0.842 -4.163 1.00 0.00 H new ATOM 0 HA THR A 9 -4.773 0.225 -6.159 1.00 0.00 H new ATOM 0 HB THR A 9 -7.467 1.410 -5.397 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.737 0.887 -7.760 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.971 3.055 -7.168 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.724 3.119 -5.901 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.384 2.299 -7.443 1.00 0.00 H new ATOM 111 N CYS A 10 -3.998 1.972 -4.562 1.00 0.00 N ATOM 112 CA CYS A 10 -3.301 2.724 -3.532 1.00 0.00 C ATOM 113 C CYS A 10 -3.459 4.215 -3.835 1.00 0.00 C ATOM 114 O CYS A 10 -3.466 4.618 -4.997 1.00 0.00 O ATOM 115 CB CYS A 10 -1.830 2.314 -3.429 1.00 0.00 C ATOM 116 SG CYS A 10 -1.540 0.685 -2.648 1.00 0.00 S ATOM 0 H CYS A 10 -3.706 2.184 -5.516 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.740 2.504 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.400 2.303 -4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.294 3.074 -2.860 1.00 0.00 H new ATOM 121 N TYR A 11 -3.581 4.993 -2.770 1.00 0.00 N ATOM 122 CA TYR A 11 -3.738 6.431 -2.908 1.00 0.00 C ATOM 123 C TYR A 11 -2.378 7.132 -2.924 1.00 0.00 C ATOM 124 O TYR A 11 -2.164 8.063 -3.700 1.00 0.00 O ATOM 125 CB TYR A 11 -4.521 6.890 -1.677 1.00 0.00 C ATOM 126 CG TYR A 11 -5.834 6.137 -1.458 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.388 5.404 -2.486 1.00 0.00 C ATOM 128 CD2 TYR A 11 -6.465 6.192 -0.231 1.00 0.00 C ATOM 129 CE1 TYR A 11 -7.625 4.695 -2.281 1.00 0.00 C ATOM 130 CE2 TYR A 11 -7.702 5.483 -0.026 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.221 4.770 -1.060 1.00 0.00 C ATOM 132 OH TYR A 11 -9.388 4.101 -0.866 1.00 0.00 O ATOM 0 H TYR A 11 -3.574 4.655 -1.808 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.247 6.674 -3.841 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.893 6.769 -0.794 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.736 7.954 -1.772 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.894 5.361 -3.446 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.031 6.766 0.574 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.069 4.117 -3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.206 5.517 0.929 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.698 4.244 0.053 1.00 0.00 H new ATOM 142 N THR A 12 -1.494 6.658 -2.058 1.00 0.00 N ATOM 143 CA THR A 12 -0.161 7.228 -1.962 1.00 0.00 C ATOM 144 C THR A 12 0.737 6.675 -3.071 1.00 0.00 C ATOM 145 O THR A 12 1.014 5.477 -3.110 1.00 0.00 O ATOM 146 CB THR A 12 0.372 6.953 -0.556 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.399 7.810 0.282 1.00 0.00 O ATOM 148 CG2 THR A 12 1.810 7.441 -0.368 1.00 0.00 C ATOM 0 H THR A 12 -1.675 5.886 -1.417 1.00 0.00 H new ATOM 0 HA THR A 12 -0.182 8.308 -2.111 1.00 0.00 H new ATOM 0 HB THR A 12 0.323 5.883 -0.353 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.245 7.370 0.510 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.139 7.221 0.648 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.462 6.934 -1.079 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.854 8.517 -0.539 1.00 0.00 H new ATOM 156 N GLN A 13 1.165 7.573 -3.946 1.00 0.00 N ATOM 157 CA GLN A 13 2.025 7.188 -5.052 1.00 0.00 C ATOM 158 C GLN A 13 3.345 6.620 -4.526 1.00 0.00 C ATOM 159 O GLN A 13 3.794 6.987 -3.441 1.00 0.00 O ATOM 160 CB GLN A 13 2.273 8.371 -5.991 1.00 0.00 C ATOM 161 CG GLN A 13 2.762 7.893 -7.359 1.00 0.00 C ATOM 162 CD GLN A 13 1.945 8.526 -8.486 1.00 0.00 C ATOM 163 OE1 GLN A 13 2.118 9.681 -8.841 1.00 0.00 O ATOM 164 NE2 GLN A 13 1.046 7.708 -9.028 1.00 0.00 N ATOM 0 H GLN A 13 0.932 8.566 -3.912 1.00 0.00 H new ATOM 0 HA GLN A 13 1.520 6.410 -5.625 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.354 8.944 -6.110 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.012 9.041 -5.551 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.815 8.147 -7.482 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.687 6.807 -7.417 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.953 6.753 -8.683 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.450 8.037 -9.788 1.00 0.00 H new ATOM 173 N GLY A 14 3.930 5.735 -5.321 1.00 0.00 N ATOM 174 CA GLY A 14 5.189 5.113 -4.949 1.00 0.00 C ATOM 175 C GLY A 14 4.953 3.868 -4.091 1.00 0.00 C ATOM 176 O GLY A 14 5.852 3.047 -3.922 1.00 0.00 O ATOM 0 H GLY A 14 3.555 5.434 -6.221 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.743 4.840 -5.847 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.803 5.827 -4.400 1.00 0.00 H new ATOM 180 N CYS A 15 3.739 3.769 -3.572 1.00 0.00 N ATOM 181 CA CYS A 15 3.373 2.639 -2.735 1.00 0.00 C ATOM 182 C CYS A 15 2.656 1.606 -3.608 1.00 0.00 C ATOM 183 O CYS A 15 1.728 1.946 -4.342 1.00 0.00 O ATOM 184 CB CYS A 15 2.517 3.070 -1.543 1.00 0.00 C ATOM 185 SG CYS A 15 3.462 3.503 -0.036 1.00 0.00 S ATOM 0 H CYS A 15 2.996 4.453 -3.715 1.00 0.00 H new ATOM 0 HA CYS A 15 4.272 2.193 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.916 3.930 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.824 2.264 -1.301 1.00 0.00 H new ATOM 190 N THR A 16 3.114 0.367 -3.501 1.00 0.00 N ATOM 191 CA THR A 16 2.527 -0.716 -4.272 1.00 0.00 C ATOM 192 C THR A 16 1.374 -1.358 -3.498 1.00 0.00 C ATOM 193 O THR A 16 1.421 -1.453 -2.273 1.00 0.00 O ATOM 194 CB THR A 16 3.643 -1.701 -4.627 1.00 0.00 C ATOM 195 OG1 THR A 16 4.510 -1.666 -3.497 1.00 0.00 O ATOM 196 CG2 THR A 16 4.517 -1.205 -5.781 1.00 0.00 C ATOM 0 H THR A 16 3.884 0.089 -2.893 1.00 0.00 H new ATOM 0 HA THR A 16 2.089 -0.349 -5.200 1.00 0.00 H new ATOM 0 HB THR A 16 3.206 -2.664 -4.890 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.977 -1.685 -2.675 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.293 -1.941 -5.992 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.901 -1.062 -6.669 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.981 -0.258 -5.505 1.00 0.00 H new ATOM 204 N CYS A 17 0.365 -1.780 -4.247 1.00 0.00 N ATOM 205 CA CYS A 17 -0.799 -2.409 -3.647 1.00 0.00 C ATOM 206 C CYS A 17 -0.439 -3.856 -3.303 1.00 0.00 C ATOM 207 O CYS A 17 -0.631 -4.758 -4.116 1.00 0.00 O ATOM 208 CB CYS A 17 -2.022 -2.328 -4.563 1.00 0.00 C ATOM 209 SG CYS A 17 -3.363 -3.505 -4.159 1.00 0.00 S ATOM 0 H CYS A 17 0.330 -1.699 -5.263 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.074 -1.877 -2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.422 -1.315 -4.522 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.701 -2.503 -5.590 1.00 0.00 H new ATOM 214 N SER A 18 0.078 -4.033 -2.095 1.00 0.00 N ATOM 215 CA SER A 18 0.349 -5.366 -1.585 1.00 0.00 C ATOM 216 C SER A 18 -0.828 -5.852 -0.738 1.00 0.00 C ATOM 217 O SER A 18 -0.700 -6.017 0.474 1.00 0.00 O ATOM 218 CB SER A 18 1.639 -5.389 -0.762 1.00 0.00 C ATOM 219 OG SER A 18 2.626 -4.507 -1.293 1.00 0.00 O ATOM 0 H SER A 18 0.316 -3.275 -1.455 1.00 0.00 H new ATOM 0 HA SER A 18 0.479 -6.037 -2.434 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.418 -5.108 0.268 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.035 -6.404 -0.737 1.00 0.00 H new ATOM 0 HG SER A 18 3.476 -4.985 -1.385 1.00 0.00 H new ATOM 225 N TRP A 19 -1.949 -6.070 -1.410 1.00 0.00 N ATOM 226 CA TRP A 19 -3.181 -6.413 -0.720 1.00 0.00 C ATOM 227 C TRP A 19 -2.821 -7.270 0.494 1.00 0.00 C ATOM 228 O TRP A 19 -1.885 -8.067 0.440 1.00 0.00 O ATOM 229 CB TRP A 19 -4.167 -7.100 -1.667 1.00 0.00 C ATOM 230 CG TRP A 19 -5.606 -7.135 -1.149 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.644 -6.385 -1.545 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.128 -7.999 -0.117 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.792 -6.700 -0.846 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.468 -7.713 0.049 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.488 -8.988 0.650 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.282 -8.373 0.978 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.317 -9.639 1.573 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.667 -9.363 1.753 1.00 0.00 C ATOM 0 H TRP A 19 -2.030 -6.016 -2.425 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.691 -5.515 -0.372 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.150 -6.586 -2.628 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.831 -8.121 -1.846 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.589 -5.629 -2.314 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.709 -6.269 -0.964 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.441 -9.227 0.537 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.329 -8.131 1.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.876 -10.410 2.188 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.239 -9.910 2.488 1.00 0.00 H new ATOM 249 N PRO A 20 -3.603 -7.073 1.589 1.00 0.00 N ATOM 250 CA PRO A 20 -4.564 -5.985 1.637 1.00 0.00 C ATOM 251 C PRO A 20 -3.860 -4.643 1.854 1.00 0.00 C ATOM 252 O PRO A 20 -4.452 -3.586 1.640 1.00 0.00 O ATOM 253 CB PRO A 20 -5.514 -6.347 2.766 1.00 0.00 C ATOM 254 CG PRO A 20 -4.784 -7.382 3.608 1.00 0.00 C ATOM 255 CD PRO A 20 -3.593 -7.880 2.806 1.00 0.00 C ATOM 0 HA PRO A 20 -5.109 -5.863 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.768 -5.469 3.360 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.449 -6.749 2.376 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.454 -6.944 4.550 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.449 -8.209 3.857 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.662 -7.752 3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.685 -8.942 2.578 1.00 0.00 H new ATOM 263 N ILE A 21 -2.608 -4.729 2.279 1.00 0.00 N ATOM 264 CA ILE A 21 -1.882 -3.548 2.714 1.00 0.00 C ATOM 265 C ILE A 21 -1.104 -2.968 1.532 1.00 0.00 C ATOM 266 O ILE A 21 -0.847 -3.664 0.551 1.00 0.00 O ATOM 267 CB ILE A 21 -1.007 -3.874 3.926 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.856 -4.359 5.102 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.131 -2.678 4.307 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.873 -3.294 5.520 1.00 0.00 C ATOM 0 H ILE A 21 -2.078 -5.599 2.331 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.575 -2.776 3.048 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.338 -4.691 3.654 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.377 -5.276 4.826 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.210 -4.601 5.946 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.481 -2.936 5.171 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.516 -2.419 3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.765 -1.826 4.553 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.464 -3.664 6.358 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.348 -2.387 5.819 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.533 -3.072 4.681 1.00 0.00 H new ATOM 282 N CYS A 22 -0.751 -1.697 1.663 1.00 0.00 N ATOM 283 CA CYS A 22 0.103 -1.053 0.680 1.00 0.00 C ATOM 284 C CYS A 22 1.522 -0.985 1.247 1.00 0.00 C ATOM 285 O CYS A 22 1.726 -0.517 2.366 1.00 0.00 O ATOM 286 CB CYS A 22 -0.424 0.331 0.293 1.00 0.00 C ATOM 287 SG CYS A 22 -1.863 0.315 -0.838 1.00 0.00 S ATOM 0 H CYS A 22 -1.041 -1.097 2.435 1.00 0.00 H new ATOM 0 HA CYS A 22 0.108 -1.638 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.700 0.867 1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.383 0.894 -0.176 1.00 0.00 H new ATOM 292 N LYS A 23 2.468 -1.457 0.448 1.00 0.00 N ATOM 293 CA LYS A 23 3.862 -1.456 0.856 1.00 0.00 C ATOM 294 C LYS A 23 4.657 -0.527 -0.064 1.00 0.00 C ATOM 295 O LYS A 23 4.221 -0.223 -1.173 1.00 0.00 O ATOM 296 CB LYS A 23 4.407 -2.885 0.906 1.00 0.00 C ATOM 297 CG LYS A 23 4.230 -3.490 2.300 1.00 0.00 C ATOM 298 CD LYS A 23 2.941 -4.312 2.380 1.00 0.00 C ATOM 299 CE LYS A 23 2.865 -5.083 3.700 1.00 0.00 C ATOM 300 NZ LYS A 23 3.287 -6.488 3.503 1.00 0.00 N ATOM 0 H LYS A 23 2.296 -1.843 -0.480 1.00 0.00 H new ATOM 0 HA LYS A 23 3.962 -1.066 1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.891 -3.501 0.170 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.463 -2.885 0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.085 -4.123 2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.206 -2.695 3.045 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.078 -3.652 2.290 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.898 -5.010 1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.503 -4.606 4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.847 -5.054 4.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.230 -6.998 4.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.662 -6.944 2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.267 -6.511 3.154 1.00 0.00 H new ATOM 313 N ARG A 24 5.810 -0.100 0.431 1.00 0.00 N ATOM 314 CA ARG A 24 6.670 0.788 -0.332 1.00 0.00 C ATOM 315 C ARG A 24 8.084 0.212 -0.420 1.00 0.00 C ATOM 316 O ARG A 24 8.874 0.353 0.512 1.00 0.00 O ATOM 317 CB ARG A 24 6.731 2.177 0.306 1.00 0.00 C ATOM 318 CG ARG A 24 7.235 3.219 -0.695 1.00 0.00 C ATOM 319 CD ARG A 24 7.379 4.591 -0.033 1.00 0.00 C ATOM 320 NE ARG A 24 6.493 5.570 -0.700 1.00 0.00 N ATOM 321 CZ ARG A 24 6.531 6.892 -0.479 1.00 0.00 C ATOM 322 NH1 ARG A 24 7.412 7.399 0.395 1.00 0.00 N ATOM 323 NH2 ARG A 24 5.689 7.705 -1.130 1.00 0.00 N ATOM 0 H ARG A 24 6.168 -0.353 1.352 1.00 0.00 H new ATOM 0 HA ARG A 24 6.249 0.878 -1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.741 2.460 0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.389 2.154 1.174 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.197 2.904 -1.100 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.543 3.287 -1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.127 4.522 1.025 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.415 4.926 -0.092 1.00 0.00 H new ATOM 0 HE ARG A 24 5.810 5.217 -1.370 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.053 6.779 0.891 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.442 8.404 0.564 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.018 7.319 -1.794 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.718 8.711 -0.961 1.00 0.00 H new ATOM 337 N ASN A 25 8.361 -0.424 -1.549 1.00 0.00 N ATOM 338 CA ASN A 25 9.666 -1.022 -1.771 1.00 0.00 C ATOM 339 C ASN A 25 9.866 -2.179 -0.789 1.00 0.00 C ATOM 340 O ASN A 25 10.997 -2.527 -0.457 1.00 0.00 O ATOM 341 CB ASN A 25 10.785 -0.004 -1.536 1.00 0.00 C ATOM 342 CG ASN A 25 10.544 1.272 -2.345 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.424 2.368 -1.602 1.00 0.00 O flip ATOM 344 ND2 ASN A 25 10.470 1.262 -3.562 1.00 0.00 N flip ATOM 0 H ASN A 25 7.703 -0.538 -2.320 1.00 0.00 H new ATOM 0 HA ASN A 25 9.706 -1.371 -2.803 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.843 0.239 -0.475 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.744 -0.441 -1.816 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.571 0.384 -4.072 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.307 2.131 -4.070 1.00 0.00 H new ATOM 351 N GLY A 26 8.749 -2.742 -0.352 1.00 0.00 N ATOM 352 CA GLY A 26 8.787 -3.852 0.585 1.00 0.00 C ATOM 353 C GLY A 26 8.811 -3.349 2.030 1.00 0.00 C ATOM 354 O GLY A 26 9.536 -3.885 2.865 1.00 0.00 O ATOM 0 H GLY A 26 7.812 -2.450 -0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.917 -4.491 0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.669 -4.464 0.394 1.00 0.00 H new ATOM 358 N LEU A 27 8.007 -2.325 2.279 1.00 0.00 N ATOM 359 CA LEU A 27 7.926 -1.745 3.609 1.00 0.00 C ATOM 360 C LEU A 27 6.521 -1.181 3.829 1.00 0.00 C ATOM 361 O LEU A 27 6.071 -0.316 3.079 1.00 0.00 O ATOM 362 CB LEU A 27 9.041 -0.717 3.813 1.00 0.00 C ATOM 363 CG LEU A 27 10.456 -1.185 3.469 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.428 -0.005 3.421 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.924 -2.274 4.438 1.00 0.00 C ATOM 0 H LEU A 27 7.407 -1.883 1.583 1.00 0.00 H new ATOM 0 HA LEU A 27 8.086 -2.509 4.369 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.813 0.161 3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.028 -0.399 4.855 1.00 0.00 H new ATOM 0 HG LEU A 27 10.437 -1.626 2.473 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.427 -0.366 3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.101 0.705 2.661 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.450 0.488 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.933 -2.589 4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.923 -1.881 5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.249 -3.128 4.379 1.00 0.00 H new ATOM 377 N PRO A 28 5.851 -1.705 4.890 1.00 0.00 N ATOM 378 CA PRO A 28 4.506 -1.263 5.218 1.00 0.00 C ATOM 379 C PRO A 28 4.529 0.120 5.873 1.00 0.00 C ATOM 380 O PRO A 28 3.990 0.303 6.964 1.00 0.00 O ATOM 381 CB PRO A 28 3.948 -2.343 6.131 1.00 0.00 C ATOM 382 CG PRO A 28 5.152 -3.111 6.652 1.00 0.00 C ATOM 383 CD PRO A 28 6.353 -2.730 5.800 1.00 0.00 C ATOM 0 HA PRO A 28 3.876 -1.141 4.337 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.379 -1.905 6.951 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.270 -3.001 5.588 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.335 -2.869 7.699 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.972 -4.185 6.599 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.169 -2.349 6.414 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.740 -3.590 5.253 1.00 0.00 H new ATOM 391 N VAL A 29 5.156 1.058 5.180 1.00 0.00 N ATOM 392 CA VAL A 29 5.256 2.418 5.680 1.00 0.00 C ATOM 393 C VAL A 29 4.276 3.311 4.916 1.00 0.00 C ATOM 394 O VAL A 29 4.505 4.511 4.775 1.00 0.00 O ATOM 395 CB VAL A 29 6.704 2.905 5.588 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.159 3.003 4.130 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.879 4.243 6.309 1.00 0.00 C ATOM 0 H VAL A 29 5.600 0.903 4.275 1.00 0.00 H new ATOM 0 HA VAL A 29 4.980 2.458 6.734 1.00 0.00 H new ATOM 0 HB VAL A 29 7.337 2.171 6.087 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.191 3.351 4.094 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.090 2.022 3.661 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.520 3.706 3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.917 4.567 6.229 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.230 4.990 5.853 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.616 4.127 7.360 1.00 0.00 H new TER 407 VAL A 29