USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 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=-0.0368) 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 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= -0.214 X(o=-0.21,f=-0.033) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0967 USER MOD Single : A 18 SER OG : rot -59:sc= 0.219 USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= -3.75! (180deg=-3.88!) USER MOD Single : A 25 ASN :FLIP amide:sc= -2.08! C(o=-3.3!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.329 2.633 4.423 1.00 0.00 N ATOM 2 CA CYS A 1 2.336 3.388 3.678 1.00 0.00 C ATOM 3 C CYS A 1 1.173 3.709 4.618 1.00 0.00 C ATOM 4 O CYS A 1 0.739 4.857 4.706 1.00 0.00 O ATOM 5 CB CYS A 1 1.871 2.636 2.431 1.00 0.00 C ATOM 6 SG CYS A 1 3.220 2.064 1.332 1.00 0.00 S ATOM 0 H3 CYS A 1 4.220 2.608 3.887 1.00 0.00 H new ATOM 0 HA CYS A 1 2.778 4.317 3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.284 1.772 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.206 3.284 1.860 1.00 0.00 H new ATOM 11 N GLY A 2 0.699 2.674 5.296 1.00 0.00 N ATOM 12 CA GLY A 2 -0.406 2.832 6.226 1.00 0.00 C ATOM 13 C GLY A 2 -1.744 2.553 5.539 1.00 0.00 C ATOM 14 O GLY A 2 -2.619 1.906 6.115 1.00 0.00 O ATOM 0 H GLY A 2 1.060 1.723 5.220 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.277 2.153 7.069 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.404 3.844 6.630 1.00 0.00 H new ATOM 18 N GLU A 3 -1.862 3.054 4.318 1.00 0.00 N ATOM 19 CA GLU A 3 -3.079 2.867 3.547 1.00 0.00 C ATOM 20 C GLU A 3 -3.219 1.403 3.124 1.00 0.00 C ATOM 21 O GLU A 3 -2.274 0.625 3.241 1.00 0.00 O ATOM 22 CB GLU A 3 -3.106 3.794 2.331 1.00 0.00 C ATOM 23 CG GLU A 3 -1.886 3.560 1.437 1.00 0.00 C ATOM 24 CD GLU A 3 -2.261 3.673 -0.043 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.442 3.403 -0.351 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.359 4.027 -0.832 1.00 0.00 O ATOM 0 H GLU A 3 -1.135 3.589 3.844 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.929 3.126 4.178 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.018 3.624 1.759 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.126 4.833 2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.111 4.288 1.676 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.469 2.573 1.636 1.00 0.00 H new ATOM 33 N THR A 4 -4.408 1.072 2.640 1.00 0.00 N ATOM 34 CA THR A 4 -4.684 -0.285 2.199 1.00 0.00 C ATOM 35 C THR A 4 -5.378 -0.271 0.835 1.00 0.00 C ATOM 36 O THR A 4 -6.085 0.680 0.504 1.00 0.00 O ATOM 37 CB THR A 4 -5.502 -0.979 3.289 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.419 0.020 3.726 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.671 -1.292 4.535 1.00 0.00 C ATOM 0 H THR A 4 -5.190 1.720 2.544 1.00 0.00 H new ATOM 0 HA THR A 4 -3.763 -0.849 2.055 1.00 0.00 H new ATOM 0 HB THR A 4 -5.924 -1.902 2.892 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.990 -0.347 4.433 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.299 -1.784 5.277 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.845 -1.950 4.266 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.276 -0.365 4.951 1.00 0.00 H new ATOM 47 N CYS A 5 -5.150 -1.336 0.081 1.00 0.00 N ATOM 48 CA CYS A 5 -5.745 -1.459 -1.240 1.00 0.00 C ATOM 49 C CYS A 5 -6.738 -2.622 -1.213 1.00 0.00 C ATOM 50 O CYS A 5 -6.752 -3.452 -2.120 1.00 0.00 O ATOM 51 CB CYS A 5 -4.681 -1.641 -2.323 1.00 0.00 C ATOM 52 SG CYS A 5 -3.767 -3.224 -2.243 1.00 0.00 S ATOM 0 H CYS A 5 -4.562 -2.122 0.359 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.273 -0.539 -1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.159 -1.563 -3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.966 -0.821 -2.252 1.00 0.00 H new ATOM 57 N THR A 6 -7.546 -2.644 -0.163 1.00 0.00 N ATOM 58 CA THR A 6 -8.541 -3.692 -0.007 1.00 0.00 C ATOM 59 C THR A 6 -9.294 -3.913 -1.321 1.00 0.00 C ATOM 60 O THR A 6 -9.799 -5.005 -1.574 1.00 0.00 O ATOM 61 CB THR A 6 -9.454 -3.307 1.160 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.839 -3.908 2.294 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.825 -3.980 1.077 1.00 0.00 C ATOM 0 H THR A 6 -7.532 -1.953 0.588 1.00 0.00 H new ATOM 0 HA THR A 6 -8.075 -4.649 0.228 1.00 0.00 H new ATOM 0 HB THR A 6 -9.582 -2.225 1.179 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.365 -3.707 3.096 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.433 -3.673 1.928 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.320 -3.684 0.152 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.700 -5.063 1.092 1.00 0.00 H new ATOM 71 N LEU A 7 -9.345 -2.857 -2.120 1.00 0.00 N ATOM 72 CA LEU A 7 -10.028 -2.922 -3.402 1.00 0.00 C ATOM 73 C LEU A 7 -9.039 -3.371 -4.480 1.00 0.00 C ATOM 74 O LEU A 7 -9.424 -4.025 -5.448 1.00 0.00 O ATOM 75 CB LEU A 7 -10.714 -1.590 -3.712 1.00 0.00 C ATOM 76 CG LEU A 7 -11.221 -0.800 -2.504 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.897 0.501 -2.944 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.142 -1.659 -1.634 1.00 0.00 C ATOM 0 H LEU A 7 -8.925 -1.953 -1.905 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.825 -3.665 -3.372 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.013 -0.963 -4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.558 -1.784 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.363 -0.526 -1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.248 1.043 -2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.181 1.117 -3.489 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.743 0.270 -3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.488 -1.073 -0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.999 -1.985 -2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.595 -2.531 -1.276 1.00 0.00 H new ATOM 90 N GLY A 8 -7.827 -2.979 -4.306 1.00 0.00 N ATOM 91 CA GLY A 8 -6.754 -3.357 -5.212 1.00 0.00 C ATOM 92 C GLY A 8 -5.997 -2.124 -5.707 1.00 0.00 C ATOM 93 O GLY A 8 -5.122 -2.232 -6.566 1.00 0.00 O ATOM 0 H GLY A 8 -7.530 -2.383 -3.533 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.065 -4.032 -4.704 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.165 -3.901 -6.062 1.00 0.00 H new ATOM 97 N THR A 9 -6.360 -0.979 -5.147 1.00 0.00 N ATOM 98 CA THR A 9 -5.724 0.272 -5.521 1.00 0.00 C ATOM 99 C THR A 9 -5.122 0.954 -4.291 1.00 0.00 C ATOM 100 O THR A 9 -5.513 0.663 -3.162 1.00 0.00 O ATOM 101 CB THR A 9 -6.764 1.132 -6.244 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.014 0.427 -7.458 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.195 2.475 -6.704 1.00 0.00 C ATOM 0 H THR A 9 -7.087 -0.892 -4.437 1.00 0.00 H new ATOM 0 HA THR A 9 -4.889 0.103 -6.201 1.00 0.00 H new ATOM 0 HB THR A 9 -7.614 1.305 -5.584 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.679 0.914 -7.988 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.973 3.046 -7.211 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.839 3.035 -5.839 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.366 2.303 -7.391 1.00 0.00 H new ATOM 111 N CYS A 10 -4.180 1.848 -4.552 1.00 0.00 N ATOM 112 CA CYS A 10 -3.518 2.573 -3.481 1.00 0.00 C ATOM 113 C CYS A 10 -3.719 4.071 -3.720 1.00 0.00 C ATOM 114 O CYS A 10 -3.784 4.517 -4.864 1.00 0.00 O ATOM 115 CB CYS A 10 -2.037 2.205 -3.378 1.00 0.00 C ATOM 116 SG CYS A 10 -1.709 0.507 -2.778 1.00 0.00 S ATOM 0 H CYS A 10 -3.859 2.087 -5.490 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.960 2.296 -2.524 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.578 2.323 -4.360 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.547 2.913 -2.710 1.00 0.00 H new ATOM 121 N TYR A 11 -3.810 4.806 -2.621 1.00 0.00 N ATOM 122 CA TYR A 11 -4.001 6.244 -2.697 1.00 0.00 C ATOM 123 C TYR A 11 -2.658 6.975 -2.718 1.00 0.00 C ATOM 124 O TYR A 11 -2.509 7.987 -3.403 1.00 0.00 O ATOM 125 CB TYR A 11 -4.761 6.636 -1.428 1.00 0.00 C ATOM 126 CG TYR A 11 -6.256 6.312 -1.472 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.741 5.414 -2.402 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.121 6.919 -0.585 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.147 5.110 -2.444 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.528 6.615 -0.627 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.971 5.726 -1.554 1.00 0.00 C ATOM 132 OH TYR A 11 -10.300 5.438 -1.595 1.00 0.00 O ATOM 0 H TYR A 11 -3.755 4.432 -1.674 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.539 6.512 -3.606 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.314 6.124 -0.576 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.636 7.705 -1.258 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.065 4.940 -3.098 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.743 7.623 0.142 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.539 4.409 -3.166 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.215 7.083 0.062 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.767 5.950 -0.902 1.00 0.00 H new ATOM 142 N THR A 12 -1.715 6.436 -1.961 1.00 0.00 N ATOM 143 CA THR A 12 -0.388 7.024 -1.885 1.00 0.00 C ATOM 144 C THR A 12 0.493 6.503 -3.022 1.00 0.00 C ATOM 145 O THR A 12 0.869 5.332 -3.034 1.00 0.00 O ATOM 146 CB THR A 12 0.179 6.733 -0.494 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.706 7.413 0.391 1.00 0.00 O ATOM 148 CG2 THR A 12 1.533 7.409 -0.260 1.00 0.00 C ATOM 0 H THR A 12 -1.843 5.598 -1.394 1.00 0.00 H new ATOM 0 HA THR A 12 -0.427 8.105 -2.016 1.00 0.00 H new ATOM 0 HB THR A 12 0.284 5.656 -0.363 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.413 7.276 1.316 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.891 7.170 0.742 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.251 7.050 -0.997 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.422 8.489 -0.358 1.00 0.00 H new ATOM 156 N GLN A 13 0.796 7.399 -3.951 1.00 0.00 N ATOM 157 CA GLN A 13 1.626 7.044 -5.089 1.00 0.00 C ATOM 158 C GLN A 13 3.015 6.609 -4.619 1.00 0.00 C ATOM 159 O GLN A 13 3.509 7.091 -3.602 1.00 0.00 O ATOM 160 CB GLN A 13 1.722 8.205 -6.080 1.00 0.00 C ATOM 161 CG GLN A 13 0.596 8.138 -7.115 1.00 0.00 C ATOM 162 CD GLN A 13 1.064 7.428 -8.388 1.00 0.00 C ATOM 163 OE1 GLN A 13 0.533 6.405 -8.790 1.00 0.00 O ATOM 164 NE2 GLN A 13 2.085 8.025 -8.996 1.00 0.00 N ATOM 0 H GLN A 13 0.481 8.369 -3.938 1.00 0.00 H new ATOM 0 HA GLN A 13 1.160 6.205 -5.606 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.671 9.152 -5.542 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.687 8.177 -6.585 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.260 7.610 -6.693 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.260 9.146 -7.359 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.482 8.879 -8.605 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.471 7.628 -9.853 1.00 0.00 H new ATOM 173 N GLY A 14 3.606 5.701 -5.383 1.00 0.00 N ATOM 174 CA GLY A 14 4.928 5.195 -5.056 1.00 0.00 C ATOM 175 C GLY A 14 4.835 3.929 -4.204 1.00 0.00 C ATOM 176 O GLY A 14 5.808 3.185 -4.082 1.00 0.00 O ATOM 0 H GLY A 14 3.193 5.303 -6.227 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.476 4.981 -5.973 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.491 5.958 -4.519 1.00 0.00 H new ATOM 180 N CYS A 15 3.657 3.721 -3.635 1.00 0.00 N ATOM 181 CA CYS A 15 3.424 2.557 -2.797 1.00 0.00 C ATOM 182 C CYS A 15 2.773 1.471 -3.654 1.00 0.00 C ATOM 183 O CYS A 15 1.898 1.759 -4.468 1.00 0.00 O ATOM 184 CB CYS A 15 2.577 2.903 -1.571 1.00 0.00 C ATOM 185 SG CYS A 15 3.531 3.421 -0.099 1.00 0.00 S ATOM 0 H CYS A 15 2.853 4.340 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 15 4.374 2.190 -2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.886 3.703 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.973 2.035 -1.308 1.00 0.00 H new ATOM 190 N THR A 16 3.226 0.244 -3.442 1.00 0.00 N ATOM 191 CA THR A 16 2.698 -0.888 -4.185 1.00 0.00 C ATOM 192 C THR A 16 1.498 -1.494 -3.453 1.00 0.00 C ATOM 193 O THR A 16 1.482 -1.552 -2.225 1.00 0.00 O ATOM 194 CB THR A 16 3.839 -1.882 -4.407 1.00 0.00 C ATOM 195 OG1 THR A 16 4.648 -1.749 -3.241 1.00 0.00 O ATOM 196 CG2 THR A 16 4.765 -1.465 -5.552 1.00 0.00 C ATOM 0 H THR A 16 3.953 0.009 -2.766 1.00 0.00 H new ATOM 0 HA THR A 16 2.322 -0.580 -5.161 1.00 0.00 H new ATOM 0 HB THR A 16 3.425 -2.868 -4.616 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.412 -2.360 -3.301 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.557 -2.205 -5.667 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.193 -1.399 -6.477 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.206 -0.493 -5.328 1.00 0.00 H new ATOM 204 N CYS A 17 0.525 -1.928 -4.239 1.00 0.00 N ATOM 205 CA CYS A 17 -0.676 -2.527 -3.682 1.00 0.00 C ATOM 206 C CYS A 17 -0.366 -3.983 -3.324 1.00 0.00 C ATOM 207 O CYS A 17 -0.592 -4.885 -4.129 1.00 0.00 O ATOM 208 CB CYS A 17 -1.863 -2.416 -4.641 1.00 0.00 C ATOM 209 SG CYS A 17 -3.275 -3.512 -4.247 1.00 0.00 S ATOM 0 H CYS A 17 0.543 -1.877 -5.258 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.970 -1.987 -2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.213 -1.384 -4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.518 -2.640 -5.651 1.00 0.00 H new ATOM 214 N SER A 18 0.149 -4.165 -2.117 1.00 0.00 N ATOM 215 CA SER A 18 0.377 -5.502 -1.595 1.00 0.00 C ATOM 216 C SER A 18 -0.814 -5.942 -0.743 1.00 0.00 C ATOM 217 O SER A 18 -0.692 -6.087 0.472 1.00 0.00 O ATOM 218 CB SER A 18 1.667 -5.559 -0.775 1.00 0.00 C ATOM 219 OG SER A 18 1.886 -6.851 -0.215 1.00 0.00 O ATOM 0 H SER A 18 0.415 -3.409 -1.486 1.00 0.00 H new ATOM 0 HA SER A 18 0.483 -6.185 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.512 -5.291 -1.409 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.621 -4.820 0.025 1.00 0.00 H new ATOM 0 HG SER A 18 1.128 -7.092 0.358 1.00 0.00 H new ATOM 225 N TRP A 19 -1.940 -6.142 -1.412 1.00 0.00 N ATOM 226 CA TRP A 19 -3.181 -6.440 -0.719 1.00 0.00 C ATOM 227 C TRP A 19 -2.844 -7.289 0.509 1.00 0.00 C ATOM 228 O TRP A 19 -1.926 -8.106 0.470 1.00 0.00 O ATOM 229 CB TRP A 19 -4.183 -7.117 -1.657 1.00 0.00 C ATOM 230 CG TRP A 19 -5.621 -7.122 -1.132 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.648 -6.361 -1.534 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.151 -7.962 -0.085 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.798 -6.648 -0.825 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.485 -7.653 0.084 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.524 -8.950 0.695 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.306 -8.286 1.025 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.358 -9.573 1.631 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.703 -9.274 1.812 1.00 0.00 C ATOM 0 H TRP A 19 -2.018 -6.103 -2.428 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.667 -5.523 -0.386 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.161 -6.611 -2.622 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.866 -8.146 -1.829 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.585 -5.617 -2.314 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.709 -6.205 -0.946 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.481 -9.208 0.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.348 -8.026 1.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.926 -10.340 2.256 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.280 -9.802 2.557 1.00 0.00 H new ATOM 249 N PRO A 20 -3.625 -7.059 1.598 1.00 0.00 N ATOM 250 CA PRO A 20 -4.561 -5.949 1.627 1.00 0.00 C ATOM 251 C PRO A 20 -3.829 -4.620 1.830 1.00 0.00 C ATOM 252 O PRO A 20 -4.396 -3.554 1.600 1.00 0.00 O ATOM 253 CB PRO A 20 -5.523 -6.275 2.758 1.00 0.00 C ATOM 254 CG PRO A 20 -4.821 -7.314 3.617 1.00 0.00 C ATOM 255 CD PRO A 20 -3.638 -7.848 2.826 1.00 0.00 C ATOM 0 HA PRO A 20 -5.099 -5.828 0.687 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.759 -5.383 3.339 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.465 -6.662 2.370 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.485 -6.871 4.554 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.505 -8.123 3.874 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.707 -7.732 3.380 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.752 -8.911 2.612 1.00 0.00 H new ATOM 263 N ILE A 21 -2.579 -4.729 2.256 1.00 0.00 N ATOM 264 CA ILE A 21 -1.828 -3.558 2.678 1.00 0.00 C ATOM 265 C ILE A 21 -1.042 -3.006 1.487 1.00 0.00 C ATOM 266 O ILE A 21 -0.732 -3.739 0.550 1.00 0.00 O ATOM 267 CB ILE A 21 -0.956 -3.891 3.891 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.799 -4.458 5.034 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.140 -2.672 4.329 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.737 -3.394 5.604 1.00 0.00 C ATOM 0 H ILE A 21 -2.068 -5.609 2.318 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.504 -2.769 3.007 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.247 -4.666 3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.381 -5.306 4.675 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.145 -4.831 5.822 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.471 -2.934 5.193 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.506 -2.353 3.511 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.815 -1.859 4.596 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.325 -3.824 6.415 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.150 -2.558 5.985 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.406 -3.040 4.819 1.00 0.00 H new ATOM 282 N CYS A 22 -0.743 -1.717 1.564 1.00 0.00 N ATOM 283 CA CYS A 22 0.113 -1.088 0.572 1.00 0.00 C ATOM 284 C CYS A 22 1.511 -0.933 1.174 1.00 0.00 C ATOM 285 O CYS A 22 1.660 -0.429 2.285 1.00 0.00 O ATOM 286 CB CYS A 22 -0.458 0.251 0.101 1.00 0.00 C ATOM 287 SG CYS A 22 -1.973 0.125 -0.917 1.00 0.00 S ATOM 0 H CYS A 22 -1.078 -1.092 2.297 1.00 0.00 H new ATOM 0 HA CYS A 22 0.169 -1.717 -0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.675 0.865 0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.306 0.774 -0.474 1.00 0.00 H new ATOM 292 N LYS A 23 2.501 -1.376 0.412 1.00 0.00 N ATOM 293 CA LYS A 23 3.882 -1.293 0.856 1.00 0.00 C ATOM 294 C LYS A 23 4.618 -0.242 0.024 1.00 0.00 C ATOM 295 O LYS A 23 4.057 0.312 -0.921 1.00 0.00 O ATOM 296 CB LYS A 23 4.539 -2.675 0.822 1.00 0.00 C ATOM 297 CG LYS A 23 4.330 -3.413 2.146 1.00 0.00 C ATOM 298 CD LYS A 23 2.976 -4.123 2.170 1.00 0.00 C ATOM 299 CE LYS A 23 2.663 -4.661 3.569 1.00 0.00 C ATOM 300 NZ LYS A 23 3.913 -4.979 4.293 1.00 0.00 N ATOM 0 H LYS A 23 2.374 -1.793 -0.510 1.00 0.00 H new ATOM 0 HA LYS A 23 3.930 -0.968 1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.120 -3.261 0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.606 -2.570 0.624 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.129 -4.140 2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.389 -2.706 2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.193 -3.431 1.859 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.979 -4.944 1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.089 -3.923 4.129 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.043 -5.554 3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.687 -5.262 5.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.404 -5.759 3.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.528 -4.140 4.310 1.00 0.00 H new ATOM 313 N ARG A 24 5.864 0.002 0.403 1.00 0.00 N ATOM 314 CA ARG A 24 6.683 0.977 -0.297 1.00 0.00 C ATOM 315 C ARG A 24 8.113 0.457 -0.451 1.00 0.00 C ATOM 316 O ARG A 24 8.971 0.731 0.387 1.00 0.00 O ATOM 317 CB ARG A 24 6.710 2.311 0.452 1.00 0.00 C ATOM 318 CG ARG A 24 7.065 3.462 -0.492 1.00 0.00 C ATOM 319 CD ARG A 24 7.253 4.768 0.282 1.00 0.00 C ATOM 320 NE ARG A 24 7.675 5.846 -0.639 1.00 0.00 N ATOM 321 CZ ARG A 24 8.316 6.958 -0.252 1.00 0.00 C ATOM 322 NH1 ARG A 24 8.613 7.144 1.042 1.00 0.00 N ATOM 323 NH2 ARG A 24 8.661 7.883 -1.158 1.00 0.00 N ATOM 0 H ARG A 24 6.327 -0.459 1.186 1.00 0.00 H new ATOM 0 HA ARG A 24 6.243 1.134 -1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.737 2.496 0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.437 2.263 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.979 3.223 -1.036 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.276 3.585 -1.234 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.322 5.045 0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.001 4.633 1.064 1.00 0.00 H new ATOM 0 HE ARG A 24 7.465 5.736 -1.631 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.351 6.440 1.732 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.101 7.990 1.337 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.436 7.741 -2.143 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.149 8.729 -0.863 1.00 0.00 H new ATOM 337 N ASN A 25 8.326 -0.286 -1.528 1.00 0.00 N ATOM 338 CA ASN A 25 9.637 -0.847 -1.802 1.00 0.00 C ATOM 339 C ASN A 25 9.865 -2.063 -0.903 1.00 0.00 C ATOM 340 O ASN A 25 11.007 -2.429 -0.625 1.00 0.00 O ATOM 341 CB ASN A 25 10.744 0.170 -1.512 1.00 0.00 C ATOM 342 CG ASN A 25 10.352 1.563 -2.009 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.205 2.462 -1.040 1.00 0.00 O flip ATOM 344 ND2 ASN A 25 10.195 1.805 -3.195 1.00 0.00 N flip ATOM 0 H ASN A 25 7.612 -0.512 -2.221 1.00 0.00 H new ATOM 0 HA ASN A 25 9.670 -1.126 -2.855 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.940 0.204 -0.440 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.669 -0.146 -1.995 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.324 1.067 -3.887 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.935 2.745 -3.494 1.00 0.00 H new ATOM 351 N GLY A 26 8.761 -2.656 -0.471 1.00 0.00 N ATOM 352 CA GLY A 26 8.826 -3.823 0.392 1.00 0.00 C ATOM 353 C GLY A 26 8.825 -3.415 1.867 1.00 0.00 C ATOM 354 O GLY A 26 9.481 -4.052 2.690 1.00 0.00 O ATOM 0 H GLY A 26 7.816 -2.350 -0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.977 -4.476 0.191 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.727 -4.394 0.170 1.00 0.00 H new ATOM 358 N LEU A 27 8.083 -2.356 2.155 1.00 0.00 N ATOM 359 CA LEU A 27 7.988 -1.857 3.515 1.00 0.00 C ATOM 360 C LEU A 27 6.590 -1.280 3.746 1.00 0.00 C ATOM 361 O LEU A 27 6.152 -0.395 3.012 1.00 0.00 O ATOM 362 CB LEU A 27 9.118 -0.866 3.802 1.00 0.00 C ATOM 363 CG LEU A 27 10.534 -1.357 3.500 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.522 -0.190 3.454 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.965 -2.434 4.499 1.00 0.00 C ATOM 0 H LEU A 27 7.542 -1.830 1.469 1.00 0.00 H new ATOM 0 HA LEU A 27 8.119 -2.670 4.229 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.937 0.039 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.069 -0.585 4.854 1.00 0.00 H new ATOM 0 HG LEU A 27 10.533 -1.816 2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.521 -0.568 3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.222 0.510 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.528 0.320 4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.976 -2.766 4.262 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.945 -2.023 5.508 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.281 -3.281 4.439 1.00 0.00 H new ATOM 377 N PRO A 28 5.911 -1.817 4.794 1.00 0.00 N ATOM 378 CA PRO A 28 4.572 -1.365 5.130 1.00 0.00 C ATOM 379 C PRO A 28 4.611 0.004 5.813 1.00 0.00 C ATOM 380 O PRO A 28 4.074 0.171 6.907 1.00 0.00 O ATOM 381 CB PRO A 28 4.000 -2.456 6.020 1.00 0.00 C ATOM 382 CG PRO A 28 5.194 -3.249 6.527 1.00 0.00 C ATOM 383 CD PRO A 28 6.399 -2.866 5.685 1.00 0.00 C ATOM 0 HA PRO A 28 3.945 -1.217 4.251 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.435 -2.028 6.848 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.315 -3.095 5.463 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.378 -3.031 7.579 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.001 -4.319 6.453 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.219 -2.507 6.307 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.776 -3.720 5.122 1.00 0.00 H new ATOM 391 N VAL A 29 5.251 0.948 5.138 1.00 0.00 N ATOM 392 CA VAL A 29 5.367 2.296 5.667 1.00 0.00 C ATOM 393 C VAL A 29 4.414 3.221 4.905 1.00 0.00 C ATOM 394 O VAL A 29 4.675 4.416 4.774 1.00 0.00 O ATOM 395 CB VAL A 29 6.824 2.759 5.605 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.307 2.862 4.157 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.008 4.088 6.341 1.00 0.00 C ATOM 0 H VAL A 29 5.694 0.806 4.230 1.00 0.00 H new ATOM 0 HA VAL A 29 5.076 2.321 6.717 1.00 0.00 H new ATOM 0 HB VAL A 29 7.435 2.010 6.108 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.345 3.193 4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.231 1.886 3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.690 3.580 3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.052 4.395 6.282 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.379 4.850 5.880 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.724 3.967 7.386 1.00 0.00 H new TER 407 VAL A 29