USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.14 (180deg=-0.14) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 41:sc= 0.237 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 13 THR OG1 : rot 7:sc= 0.725 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -130:sc= -0.353 USER MOD Single : A 27 MET CE :methyl -156:sc= 0 (180deg=-0.0074) USER MOD Single : A 28 LYS NZ :NH3+ -140:sc= -0.371 (180deg=-4.26!) USER MOD Single : A 29 ASN : amide:sc= -0.0048 X(o=-0.0048,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.596 7.586 1.013 1.00 0.00 N ATOM 2 CA GLY A 1 2.779 8.516 0.259 1.00 0.00 C ATOM 3 C GLY A 1 2.823 8.275 -1.241 1.00 0.00 C ATOM 4 O GLY A 1 1.925 8.702 -1.964 1.00 0.00 O ATOM 0 H2 GLY A 1 3.523 7.803 2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.747 8.443 0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.112 9.533 0.467 1.00 0.00 H new ATOM 8 N LEU A 2 3.863 7.600 -1.719 1.00 0.00 N ATOM 9 CA LEU A 2 3.995 7.326 -3.146 1.00 0.00 C ATOM 10 C LEU A 2 3.327 6.005 -3.511 1.00 0.00 C ATOM 11 O LEU A 2 3.776 4.941 -3.094 1.00 0.00 O ATOM 12 CB LEU A 2 5.468 7.292 -3.565 1.00 0.00 C ATOM 13 CG LEU A 2 6.204 8.636 -3.520 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.340 9.750 -4.096 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.652 8.971 -2.103 1.00 0.00 C ATOM 0 H LEU A 2 4.622 7.235 -1.144 1.00 0.00 H new ATOM 0 HA LEU A 2 3.496 8.133 -3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.994 6.589 -2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.529 6.899 -4.580 1.00 0.00 H new ATOM 0 HG LEU A 2 7.097 8.548 -4.139 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.885 10.693 -4.052 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.094 9.521 -5.133 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.421 9.835 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.171 9.930 -2.103 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.781 9.030 -1.450 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.325 8.194 -1.741 1.00 0.00 H new ATOM 27 N PRO A 3 2.246 6.047 -4.304 1.00 0.00 N ATOM 28 CA PRO A 3 1.521 4.841 -4.721 1.00 0.00 C ATOM 29 C PRO A 3 2.244 4.065 -5.821 1.00 0.00 C ATOM 30 O PRO A 3 1.619 3.530 -6.737 1.00 0.00 O ATOM 31 CB PRO A 3 0.194 5.397 -5.237 1.00 0.00 C ATOM 32 CG PRO A 3 0.524 6.766 -5.728 1.00 0.00 C ATOM 33 CD PRO A 3 1.640 7.274 -4.853 1.00 0.00 C ATOM 0 HA PRO A 3 1.417 4.126 -3.905 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.212 4.777 -6.036 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.556 5.430 -4.447 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.831 6.740 -6.773 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.346 7.420 -5.668 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.363 7.855 -5.425 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.264 7.923 -4.062 1.00 0.00 H new ATOM 41 N THR A 4 3.562 4.004 -5.722 1.00 0.00 N ATOM 42 CA THR A 4 4.379 3.304 -6.699 1.00 0.00 C ATOM 43 C THR A 4 4.575 1.840 -6.311 1.00 0.00 C ATOM 44 O THR A 4 5.639 1.264 -6.530 1.00 0.00 O ATOM 45 CB THR A 4 5.747 3.994 -6.835 1.00 0.00 C ATOM 46 OG1 THR A 4 6.426 3.981 -5.571 1.00 0.00 O ATOM 47 CG2 THR A 4 5.572 5.430 -7.300 1.00 0.00 C ATOM 0 H THR A 4 4.093 4.436 -4.966 1.00 0.00 H new ATOM 0 HA THR A 4 3.859 3.336 -7.656 1.00 0.00 H new ATOM 0 HB THR A 4 6.338 3.452 -7.573 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.297 4.420 -5.663 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.549 5.905 -7.391 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.072 5.440 -8.268 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.970 5.977 -6.574 1.00 0.00 H new ATOM 55 N CYS A 5 3.544 1.249 -5.728 1.00 0.00 N ATOM 56 CA CYS A 5 3.601 -0.143 -5.307 1.00 0.00 C ATOM 57 C CYS A 5 2.853 -1.035 -6.285 1.00 0.00 C ATOM 58 O CYS A 5 3.240 -2.177 -6.521 1.00 0.00 O ATOM 59 CB CYS A 5 3.018 -0.299 -3.903 1.00 0.00 C ATOM 60 SG CYS A 5 3.919 0.634 -2.623 1.00 0.00 S ATOM 0 H CYS A 5 2.656 1.712 -5.535 1.00 0.00 H new ATOM 0 HA CYS A 5 4.647 -0.450 -5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.978 0.028 -3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.017 -1.356 -3.636 1.00 0.00 H new ATOM 65 N GLY A 6 1.772 -0.506 -6.848 1.00 0.00 N ATOM 66 CA GLY A 6 0.978 -1.270 -7.790 1.00 0.00 C ATOM 67 C GLY A 6 0.215 -2.384 -7.105 1.00 0.00 C ATOM 68 O GLY A 6 0.110 -3.492 -7.627 1.00 0.00 O ATOM 0 H GLY A 6 1.432 0.439 -6.668 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.277 -0.607 -8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.628 -1.692 -8.556 1.00 0.00 H new ATOM 72 N GLU A 7 -0.321 -2.081 -5.931 1.00 0.00 N ATOM 73 CA GLU A 7 -1.079 -3.053 -5.162 1.00 0.00 C ATOM 74 C GLU A 7 -2.257 -2.368 -4.489 1.00 0.00 C ATOM 75 O GLU A 7 -2.170 -1.197 -4.110 1.00 0.00 O ATOM 76 CB GLU A 7 -0.204 -3.708 -4.093 1.00 0.00 C ATOM 77 CG GLU A 7 -0.738 -5.050 -3.617 1.00 0.00 C ATOM 78 CD GLU A 7 -0.173 -5.472 -2.276 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.056 -5.411 -2.094 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.957 -5.889 -1.405 1.00 0.00 O ATOM 0 H GLU A 7 -0.243 -1.164 -5.490 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.435 -3.824 -5.845 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.802 -3.845 -4.491 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.120 -3.035 -3.240 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.824 -4.998 -3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.503 -5.812 -4.360 1.00 0.00 H new ATOM 87 N THR A 8 -3.346 -3.097 -4.339 1.00 0.00 N ATOM 88 CA THR A 8 -4.535 -2.569 -3.703 1.00 0.00 C ATOM 89 C THR A 8 -4.864 -3.376 -2.455 1.00 0.00 C ATOM 90 O THR A 8 -5.227 -4.550 -2.541 1.00 0.00 O ATOM 91 CB THR A 8 -5.738 -2.593 -4.665 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.831 -3.878 -5.295 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.611 -1.507 -5.724 1.00 0.00 C ATOM 0 H THR A 8 -3.431 -4.064 -4.652 1.00 0.00 H new ATOM 0 HA THR A 8 -4.335 -1.534 -3.426 1.00 0.00 H new ATOM 0 HB THR A 8 -6.643 -2.404 -4.087 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.651 -4.580 -4.635 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.473 -1.546 -6.390 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.569 -0.531 -5.241 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.700 -1.666 -6.300 1.00 0.00 H new ATOM 101 N CYS A 9 -4.737 -2.749 -1.297 1.00 0.00 N ATOM 102 CA CYS A 9 -5.019 -3.418 -0.041 1.00 0.00 C ATOM 103 C CYS A 9 -6.482 -3.279 0.340 1.00 0.00 C ATOM 104 O CYS A 9 -6.808 -2.713 1.378 1.00 0.00 O ATOM 105 CB CYS A 9 -4.133 -2.876 1.082 1.00 0.00 C ATOM 106 SG CYS A 9 -4.145 -1.062 1.268 1.00 0.00 S ATOM 0 H CYS A 9 -4.440 -1.778 -1.202 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.797 -4.476 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.451 -3.325 2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.108 -3.201 0.904 1.00 0.00 H new ATOM 111 N THR A 10 -7.360 -3.819 -0.492 1.00 0.00 N ATOM 112 CA THR A 10 -8.789 -3.774 -0.232 1.00 0.00 C ATOM 113 C THR A 10 -9.110 -4.436 1.106 1.00 0.00 C ATOM 114 O THR A 10 -10.006 -4.004 1.829 1.00 0.00 O ATOM 115 CB THR A 10 -9.567 -4.468 -1.361 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.870 -5.654 -1.768 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.739 -3.538 -2.553 1.00 0.00 C ATOM 0 H THR A 10 -7.105 -4.296 -1.357 1.00 0.00 H new ATOM 0 HA THR A 10 -9.094 -2.728 -0.189 1.00 0.00 H new ATOM 0 HB THR A 10 -10.556 -4.734 -0.987 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.368 -6.096 -2.487 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.293 -4.052 -3.339 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.289 -2.649 -2.244 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.759 -3.246 -2.931 1.00 0.00 H new ATOM 125 N LEU A 11 -8.352 -5.482 1.423 1.00 0.00 N ATOM 126 CA LEU A 11 -8.519 -6.217 2.671 1.00 0.00 C ATOM 127 C LEU A 11 -7.782 -5.525 3.818 1.00 0.00 C ATOM 128 O LEU A 11 -8.049 -5.794 4.987 1.00 0.00 O ATOM 129 CB LEU A 11 -8.008 -7.651 2.512 1.00 0.00 C ATOM 130 CG LEU A 11 -8.720 -8.483 1.443 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.083 -9.860 1.329 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.203 -8.607 1.762 1.00 0.00 C ATOM 0 H LEU A 11 -7.608 -5.842 0.825 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.582 -6.240 2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.945 -7.616 2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.104 -8.162 3.470 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.616 -7.974 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.601 -10.439 0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.034 -9.754 1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.157 -10.376 2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.693 -9.202 0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.328 -9.094 2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.652 -7.614 1.794 1.00 0.00 H new ATOM 144 N GLY A 12 -6.850 -4.639 3.476 1.00 0.00 N ATOM 145 CA GLY A 12 -6.090 -3.933 4.490 1.00 0.00 C ATOM 146 C GLY A 12 -4.744 -4.579 4.745 1.00 0.00 C ATOM 147 O GLY A 12 -4.299 -4.691 5.885 1.00 0.00 O ATOM 0 H GLY A 12 -6.609 -4.398 2.515 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.942 -2.899 4.178 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.661 -3.907 5.418 1.00 0.00 H new ATOM 151 N THR A 13 -4.096 -5.011 3.674 1.00 0.00 N ATOM 152 CA THR A 13 -2.797 -5.657 3.759 1.00 0.00 C ATOM 153 C THR A 13 -2.064 -5.550 2.428 1.00 0.00 C ATOM 154 O THR A 13 -2.640 -5.838 1.381 1.00 0.00 O ATOM 155 CB THR A 13 -2.946 -7.151 4.132 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.403 -7.277 5.484 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.632 -7.905 3.955 1.00 0.00 C ATOM 0 H THR A 13 -4.456 -4.923 2.724 1.00 0.00 H new ATOM 0 HA THR A 13 -2.225 -5.150 4.536 1.00 0.00 H new ATOM 0 HB THR A 13 -3.680 -7.592 3.458 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.628 -6.391 5.837 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.774 -8.951 4.226 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.312 -7.840 2.915 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.870 -7.464 4.597 1.00 0.00 H new ATOM 165 N CYS A 14 -0.800 -5.150 2.480 1.00 0.00 N ATOM 166 CA CYS A 14 0.011 -5.034 1.279 1.00 0.00 C ATOM 167 C CYS A 14 1.149 -6.035 1.350 1.00 0.00 C ATOM 168 O CYS A 14 1.958 -5.999 2.281 1.00 0.00 O ATOM 169 CB CYS A 14 0.563 -3.618 1.133 1.00 0.00 C ATOM 170 SG CYS A 14 -0.713 -2.321 1.196 1.00 0.00 S ATOM 0 H CYS A 14 -0.316 -4.901 3.342 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.610 -5.245 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.290 -3.438 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.098 -3.543 0.186 1.00 0.00 H new ATOM 175 N TYR A 15 1.203 -6.936 0.384 1.00 0.00 N ATOM 176 CA TYR A 15 2.242 -7.950 0.355 1.00 0.00 C ATOM 177 C TYR A 15 3.537 -7.392 -0.227 1.00 0.00 C ATOM 178 O TYR A 15 4.622 -7.891 0.077 1.00 0.00 O ATOM 179 CB TYR A 15 1.780 -9.199 -0.412 1.00 0.00 C ATOM 180 CG TYR A 15 1.471 -8.970 -1.875 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.491 -8.799 -2.803 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.160 -8.942 -2.327 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.217 -8.598 -4.138 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.126 -8.745 -3.666 1.00 0.00 C ATOM 185 CZ TYR A 15 0.905 -8.571 -4.567 1.00 0.00 C ATOM 186 OH TYR A 15 0.626 -8.374 -5.899 1.00 0.00 O ATOM 0 H TYR A 15 0.540 -6.986 -0.390 1.00 0.00 H new ATOM 0 HA TYR A 15 2.442 -8.250 1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.554 -9.962 -0.334 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.890 -9.598 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.518 -8.824 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.649 -9.076 -1.624 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.023 -8.462 -4.844 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.151 -8.727 -4.005 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.345 -8.383 -6.035 1.00 0.00 H new ATOM 196 N VAL A 16 3.420 -6.365 -1.071 1.00 0.00 N ATOM 197 CA VAL A 16 4.591 -5.757 -1.692 1.00 0.00 C ATOM 198 C VAL A 16 5.507 -5.158 -0.632 1.00 0.00 C ATOM 199 O VAL A 16 5.110 -4.268 0.126 1.00 0.00 O ATOM 200 CB VAL A 16 4.215 -4.668 -2.727 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.458 -3.952 -3.239 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.452 -5.274 -3.895 1.00 0.00 C ATOM 0 H VAL A 16 2.531 -5.941 -1.337 1.00 0.00 H new ATOM 0 HA VAL A 16 5.112 -6.553 -2.223 1.00 0.00 H new ATOM 0 HB VAL A 16 3.574 -3.942 -2.226 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.167 -3.192 -3.964 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.975 -3.478 -2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.123 -4.673 -3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.198 -4.491 -4.609 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.072 -6.025 -4.385 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.538 -5.741 -3.529 1.00 0.00 H new ATOM 212 N PRO A 17 6.745 -5.663 -0.558 1.00 0.00 N ATOM 213 CA PRO A 17 7.738 -5.205 0.413 1.00 0.00 C ATOM 214 C PRO A 17 7.992 -3.705 0.335 1.00 0.00 C ATOM 215 O PRO A 17 8.093 -3.135 -0.755 1.00 0.00 O ATOM 216 CB PRO A 17 9.006 -5.972 0.033 1.00 0.00 C ATOM 217 CG PRO A 17 8.536 -7.156 -0.740 1.00 0.00 C ATOM 218 CD PRO A 17 7.256 -6.747 -1.414 1.00 0.00 C ATOM 0 HA PRO A 17 7.402 -5.385 1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.675 -5.353 -0.565 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.561 -6.277 0.920 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.281 -7.460 -1.475 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.372 -8.009 -0.081 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.432 -6.404 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.552 -7.577 -1.474 1.00 0.00 H new ATOM 226 N ASP A 18 8.095 -3.084 1.510 1.00 0.00 N ATOM 227 CA ASP A 18 8.344 -1.648 1.630 1.00 0.00 C ATOM 228 C ASP A 18 7.156 -0.852 1.091 1.00 0.00 C ATOM 229 O ASP A 18 7.316 0.111 0.346 1.00 0.00 O ATOM 230 CB ASP A 18 9.627 -1.253 0.891 1.00 0.00 C ATOM 231 CG ASP A 18 10.128 0.129 1.258 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.681 0.680 2.281 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.973 0.664 0.504 1.00 0.00 O ATOM 0 H ASP A 18 8.008 -3.563 2.406 1.00 0.00 H new ATOM 0 HA ASP A 18 8.471 -1.414 2.687 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.405 -1.984 1.111 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.446 -1.293 -0.183 1.00 0.00 H new ATOM 238 N CYS A 19 5.958 -1.267 1.467 1.00 0.00 N ATOM 239 CA CYS A 19 4.747 -0.590 1.024 1.00 0.00 C ATOM 240 C CYS A 19 3.697 -0.585 2.125 1.00 0.00 C ATOM 241 O CYS A 19 3.408 -1.613 2.735 1.00 0.00 O ATOM 242 CB CYS A 19 4.193 -1.235 -0.247 1.00 0.00 C ATOM 243 SG CYS A 19 5.101 -0.772 -1.759 1.00 0.00 S ATOM 0 H CYS A 19 5.796 -2.068 2.077 1.00 0.00 H new ATOM 0 HA CYS A 19 5.006 0.444 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.220 -2.319 -0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.147 -0.952 -0.361 1.00 0.00 H new ATOM 248 N SER A 20 3.142 0.588 2.383 1.00 0.00 N ATOM 249 CA SER A 20 2.131 0.757 3.412 1.00 0.00 C ATOM 250 C SER A 20 0.738 0.789 2.796 1.00 0.00 C ATOM 251 O SER A 20 0.556 1.268 1.679 1.00 0.00 O ATOM 252 CB SER A 20 2.400 2.049 4.180 1.00 0.00 C ATOM 253 OG SER A 20 3.718 2.061 4.698 1.00 0.00 O ATOM 0 H SER A 20 3.379 1.447 1.886 1.00 0.00 H new ATOM 0 HA SER A 20 2.178 -0.088 4.099 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.255 2.906 3.522 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.683 2.149 4.995 1.00 0.00 H new ATOM 0 HG SER A 20 3.871 2.898 5.185 1.00 0.00 H new ATOM 259 N CYS A 21 -0.242 0.276 3.522 1.00 0.00 N ATOM 260 CA CYS A 21 -1.607 0.259 3.026 1.00 0.00 C ATOM 261 C CYS A 21 -2.242 1.636 3.134 1.00 0.00 C ATOM 262 O CYS A 21 -2.460 2.150 4.231 1.00 0.00 O ATOM 263 CB CYS A 21 -2.452 -0.764 3.787 1.00 0.00 C ATOM 264 SG CYS A 21 -4.207 -0.801 3.283 1.00 0.00 S ATOM 0 H CYS A 21 -0.119 -0.131 4.449 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.572 -0.028 1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.022 -1.755 3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.395 -0.545 4.853 1.00 0.00 H new ATOM 269 N SER A 22 -2.557 2.213 1.992 1.00 0.00 N ATOM 270 CA SER A 22 -3.196 3.509 1.930 1.00 0.00 C ATOM 271 C SER A 22 -4.555 3.315 1.273 1.00 0.00 C ATOM 272 O SER A 22 -4.889 3.977 0.289 1.00 0.00 O ATOM 273 CB SER A 22 -2.316 4.468 1.136 1.00 0.00 C ATOM 274 OG SER A 22 -1.053 4.622 1.766 1.00 0.00 O ATOM 0 H SER A 22 -2.376 1.794 1.080 1.00 0.00 H new ATOM 0 HA SER A 22 -3.333 3.939 2.922 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.180 4.091 0.122 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.808 5.437 1.052 1.00 0.00 H new ATOM 0 HG SER A 22 -0.847 5.576 1.856 1.00 0.00 H new ATOM 280 N TRP A 23 -5.273 2.327 1.826 1.00 0.00 N ATOM 281 CA TRP A 23 -6.590 1.870 1.368 1.00 0.00 C ATOM 282 C TRP A 23 -7.344 2.881 0.504 1.00 0.00 C ATOM 283 O TRP A 23 -7.474 4.056 0.854 1.00 0.00 O ATOM 284 CB TRP A 23 -7.458 1.492 2.575 1.00 0.00 C ATOM 285 CG TRP A 23 -8.688 0.726 2.190 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.835 -0.629 2.164 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.929 1.274 1.734 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.098 -0.959 1.734 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.788 0.196 1.460 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.396 2.577 1.536 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -12.086 0.382 0.993 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.679 2.761 1.071 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.510 1.671 0.804 1.00 0.00 C ATOM 0 H TRP A 23 -4.938 1.805 2.636 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.398 1.005 0.733 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.866 0.895 3.269 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.751 2.399 3.104 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.070 -1.340 2.441 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.463 -1.906 1.635 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.761 3.425 1.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.734 -0.457 0.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.048 3.763 0.910 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.511 1.848 0.440 1.00 0.00 H new ATOM 304 N PRO A 24 -7.855 2.420 -0.651 1.00 0.00 N ATOM 305 CA PRO A 24 -7.721 1.023 -1.092 1.00 0.00 C ATOM 306 C PRO A 24 -6.400 0.687 -1.793 1.00 0.00 C ATOM 307 O PRO A 24 -6.175 -0.463 -2.160 1.00 0.00 O ATOM 308 CB PRO A 24 -8.860 0.886 -2.091 1.00 0.00 C ATOM 309 CG PRO A 24 -8.979 2.240 -2.701 1.00 0.00 C ATOM 310 CD PRO A 24 -8.629 3.225 -1.615 1.00 0.00 C ATOM 0 HA PRO A 24 -7.744 0.349 -0.235 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.640 0.129 -2.843 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.786 0.588 -1.600 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.306 2.344 -3.552 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.990 2.412 -3.071 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.043 4.058 -2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.522 3.650 -1.156 1.00 0.00 H new ATOM 318 N ILE A 25 -5.546 1.674 -2.019 1.00 0.00 N ATOM 319 CA ILE A 25 -4.287 1.431 -2.718 1.00 0.00 C ATOM 320 C ILE A 25 -3.087 1.463 -1.772 1.00 0.00 C ATOM 321 O ILE A 25 -3.072 2.188 -0.796 1.00 0.00 O ATOM 322 CB ILE A 25 -4.071 2.467 -3.842 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.295 2.523 -4.760 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.822 2.139 -4.649 1.00 0.00 C ATOM 325 CD1 ILE A 25 -5.132 3.482 -5.917 1.00 0.00 C ATOM 0 H ILE A 25 -5.696 2.642 -1.733 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.360 0.432 -3.148 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.934 3.445 -3.380 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.494 1.525 -5.150 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.166 2.816 -4.174 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.691 2.883 -5.435 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.952 2.148 -3.992 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.928 1.151 -5.098 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.035 3.473 -6.527 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.963 4.489 -5.534 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.280 3.177 -6.525 1.00 0.00 H new ATOM 337 N CYS A 26 -2.066 0.686 -2.078 1.00 0.00 N ATOM 338 CA CYS A 26 -0.869 0.670 -1.250 1.00 0.00 C ATOM 339 C CYS A 26 0.098 1.760 -1.699 1.00 0.00 C ATOM 340 O CYS A 26 0.336 1.936 -2.898 1.00 0.00 O ATOM 341 CB CYS A 26 -0.189 -0.695 -1.296 1.00 0.00 C ATOM 342 SG CYS A 26 -1.251 -2.064 -0.744 1.00 0.00 S ATOM 0 H CYS A 26 -2.037 0.062 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.166 0.865 -0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.141 -0.892 -2.316 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.704 -0.666 -0.672 1.00 0.00 H new ATOM 347 N MET A 27 0.645 2.496 -0.739 1.00 0.00 N ATOM 348 CA MET A 27 1.574 3.577 -1.036 1.00 0.00 C ATOM 349 C MET A 27 2.816 3.488 -0.156 1.00 0.00 C ATOM 350 O MET A 27 2.738 3.155 1.027 1.00 0.00 O ATOM 351 CB MET A 27 0.910 4.943 -0.821 1.00 0.00 C ATOM 352 CG MET A 27 -0.386 5.140 -1.591 1.00 0.00 C ATOM 353 SD MET A 27 -1.069 6.795 -1.391 1.00 0.00 S ATOM 354 CE MET A 27 -2.590 6.646 -2.324 1.00 0.00 C ATOM 0 H MET A 27 0.460 2.362 0.255 1.00 0.00 H new ATOM 0 HA MET A 27 1.865 3.475 -2.082 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.710 5.072 0.243 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.613 5.724 -1.110 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.207 4.951 -2.649 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.119 4.406 -1.255 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.909 7.633 -2.660 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.425 6.004 -3.189 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.363 6.210 -1.692 1.00 0.00 H new ATOM 364 N LYS A 28 3.952 3.822 -0.735 1.00 0.00 N ATOM 365 CA LYS A 28 5.215 3.827 -0.024 1.00 0.00 C ATOM 366 C LYS A 28 5.533 5.254 0.392 1.00 0.00 C ATOM 367 O LYS A 28 5.920 6.079 -0.438 1.00 0.00 O ATOM 368 CB LYS A 28 6.328 3.246 -0.904 1.00 0.00 C ATOM 369 CG LYS A 28 7.725 3.738 -0.547 1.00 0.00 C ATOM 370 CD LYS A 28 8.730 2.605 -0.530 1.00 0.00 C ATOM 371 CE LYS A 28 8.738 1.830 -1.837 1.00 0.00 C ATOM 372 NZ LYS A 28 9.614 0.633 -1.755 1.00 0.00 N ATOM 0 H LYS A 28 4.026 4.098 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 28 5.143 3.201 0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.307 2.159 -0.827 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.121 3.496 -1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.040 4.493 -1.267 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.703 4.219 0.431 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.726 3.007 -0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.498 1.927 0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.722 1.522 -2.085 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.081 2.478 -2.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.137 0.524 -2.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.287 0.749 -0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.032 -0.213 -1.589 1.00 0.00 H new ATOM 386 N ASN A 29 5.337 5.542 1.674 1.00 0.00 N ATOM 387 CA ASN A 29 5.580 6.877 2.221 1.00 0.00 C ATOM 388 C ASN A 29 4.809 7.935 1.435 1.00 0.00 C ATOM 389 O ASN A 29 5.300 9.041 1.213 1.00 0.00 O ATOM 390 CB ASN A 29 7.080 7.199 2.215 1.00 0.00 C ATOM 391 CG ASN A 29 7.877 6.270 3.110 1.00 0.00 C ATOM 392 OD1 ASN A 29 7.661 6.216 4.318 1.00 0.00 O ATOM 393 ND2 ASN A 29 8.805 5.529 2.521 1.00 0.00 N ATOM 0 H ASN A 29 5.008 4.864 2.361 1.00 0.00 H new ATOM 0 HA ASN A 29 5.226 6.888 3.252 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.459 7.130 1.195 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.229 8.228 2.541 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.370 4.885 3.074 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.954 5.603 1.515 1.00 0.00 H new TER 400 ASN A 29