USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 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 Single : A 1 VAL N :NH3+ -173:sc= -0.0175 (180deg=-0.0829) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0318 USER MOD Single : A 12 GLN : amide:sc= -0.244 X(o=-0.24,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0109 X(o=-0.011,f=-0.011) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0176 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.593 -2.025 0.233 1.00 0.00 N ATOM 2 CA VAL A 1 -10.915 -0.962 1.036 1.00 0.00 C ATOM 3 C VAL A 1 -9.392 -1.158 1.056 1.00 0.00 C ATOM 4 O VAL A 1 -8.892 -2.178 0.580 1.00 0.00 O ATOM 5 CB VAL A 1 -11.482 -0.843 2.473 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.937 -0.357 2.463 1.00 0.00 C ATOM 7 CG2 VAL A 1 -11.406 -2.144 3.289 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.604 -1.799 0.140 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.161 -2.075 -0.712 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.486 -2.942 0.711 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.129 -0.017 0.536 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.838 -0.111 2.960 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.304 -0.285 3.487 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.990 0.623 1.989 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.553 -1.063 1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.823 -1.976 4.282 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.976 -2.924 2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.366 -2.456 3.380 1.00 0.00 H new ATOM 16 N GLY A 2 -8.649 -0.185 1.597 1.00 0.00 N ATOM 17 CA GLY A 2 -7.204 -0.272 1.859 1.00 0.00 C ATOM 18 C GLY A 2 -6.865 -0.975 3.185 1.00 0.00 C ATOM 19 O GLY A 2 -7.653 -1.776 3.691 1.00 0.00 O ATOM 0 H GLY A 2 -9.047 0.712 1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.725 -0.808 1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.783 0.733 1.871 1.00 0.00 H new ATOM 23 N ILE A 3 -5.692 -0.666 3.749 1.00 0.00 N ATOM 24 CA ILE A 3 -5.180 -1.221 5.021 1.00 0.00 C ATOM 25 C ILE A 3 -4.732 -0.104 5.989 1.00 0.00 C ATOM 26 O ILE A 3 -4.831 1.083 5.669 1.00 0.00 O ATOM 27 CB ILE A 3 -4.067 -2.274 4.763 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.768 -1.650 4.197 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.602 -3.414 3.874 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.687 -2.688 3.858 1.00 0.00 C ATOM 0 H ILE A 3 -5.046 -0.001 3.323 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.999 -1.743 5.516 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.788 -2.698 5.728 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.009 -1.081 3.299 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.367 -0.943 4.924 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.811 -4.144 3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.442 -3.900 4.371 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.933 -3.006 2.919 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.805 -2.181 3.467 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.418 -3.241 4.758 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.070 -3.380 3.108 1.00 0.00 H new ATOM 41 N ASN A 4 -4.238 -0.476 7.176 1.00 0.00 N ATOM 42 CA ASN A 4 -3.763 0.446 8.215 1.00 0.00 C ATOM 43 C ASN A 4 -2.351 0.045 8.690 1.00 0.00 C ATOM 44 O ASN A 4 -2.178 -0.605 9.724 1.00 0.00 O ATOM 45 CB ASN A 4 -4.810 0.540 9.342 1.00 0.00 C ATOM 46 CG ASN A 4 -4.437 1.599 10.368 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.440 2.789 10.090 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.087 1.212 11.572 1.00 0.00 N ATOM 0 H ASN A 4 -4.155 -1.456 7.448 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.656 1.453 7.811 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.785 0.775 8.915 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.902 -0.428 9.835 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.819 1.904 12.272 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.083 0.220 11.808 1.00 0.00 H new ATOM 54 N VAL A 5 -1.347 0.409 7.885 1.00 0.00 N ATOM 55 CA VAL A 5 0.086 0.111 8.083 1.00 0.00 C ATOM 56 C VAL A 5 0.892 1.382 7.772 1.00 0.00 C ATOM 57 O VAL A 5 0.518 2.143 6.881 1.00 0.00 O ATOM 58 CB VAL A 5 0.538 -1.058 7.169 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.953 -1.542 7.517 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.378 -2.289 7.258 1.00 0.00 C ATOM 0 H VAL A 5 -1.514 0.946 7.034 1.00 0.00 H new ATOM 0 HA VAL A 5 0.258 -0.196 9.115 1.00 0.00 H new ATOM 0 HB VAL A 5 0.499 -0.641 6.163 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.231 -2.361 6.854 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.659 -0.721 7.395 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.975 -1.888 8.550 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.005 -3.069 6.594 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.390 -2.660 8.283 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.389 -2.012 6.960 1.00 0.00 H new ATOM 70 N LYS A 6 1.979 1.649 8.504 1.00 0.00 N ATOM 71 CA LYS A 6 2.845 2.840 8.336 1.00 0.00 C ATOM 72 C LYS A 6 3.821 2.669 7.146 1.00 0.00 C ATOM 73 O LYS A 6 4.016 1.548 6.672 1.00 0.00 O ATOM 74 CB LYS A 6 3.540 3.076 9.696 1.00 0.00 C ATOM 75 CG LYS A 6 3.821 4.544 10.067 1.00 0.00 C ATOM 76 CD LYS A 6 4.026 4.663 11.593 1.00 0.00 C ATOM 77 CE LYS A 6 4.704 5.959 12.062 1.00 0.00 C ATOM 78 NZ LYS A 6 3.884 7.177 11.827 1.00 0.00 N ATOM 0 H LYS A 6 2.296 1.032 9.251 1.00 0.00 H new ATOM 0 HA LYS A 6 2.268 3.727 8.074 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.921 2.637 10.478 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.486 2.535 9.696 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.708 4.899 9.542 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.990 5.175 9.751 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.055 4.582 12.081 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.624 3.816 11.930 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.925 5.879 13.126 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.658 6.068 11.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.400 8.014 12.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.694 7.276 10.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.984 7.094 12.341 1.00 0.00 H new ATOM 88 N CYS A 7 4.433 3.750 6.645 1.00 0.00 N ATOM 89 CA CYS A 7 5.349 3.716 5.482 1.00 0.00 C ATOM 90 C CYS A 7 6.424 4.825 5.505 1.00 0.00 C ATOM 91 O CYS A 7 6.233 5.873 6.130 1.00 0.00 O ATOM 92 CB CYS A 7 4.522 3.754 4.176 1.00 0.00 C ATOM 93 SG CYS A 7 3.224 5.025 4.041 1.00 0.00 S ATOM 0 H CYS A 7 4.309 4.685 7.034 1.00 0.00 H new ATOM 0 HA CYS A 7 5.907 2.782 5.536 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.213 3.889 3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.053 2.779 4.046 1.00 0.00 H new ATOM 97 N LYS A 8 7.555 4.595 4.806 1.00 0.00 N ATOM 98 CA LYS A 8 8.734 5.497 4.780 1.00 0.00 C ATOM 99 C LYS A 8 8.978 6.207 3.432 1.00 0.00 C ATOM 100 O LYS A 8 9.594 7.273 3.421 1.00 0.00 O ATOM 101 CB LYS A 8 9.995 4.718 5.227 1.00 0.00 C ATOM 102 CG LYS A 8 11.017 5.596 5.975 1.00 0.00 C ATOM 103 CD LYS A 8 10.689 5.750 7.472 1.00 0.00 C ATOM 104 CE LYS A 8 11.287 4.602 8.300 1.00 0.00 C ATOM 105 NZ LYS A 8 10.775 4.600 9.696 1.00 0.00 N ATOM 0 H LYS A 8 7.680 3.762 4.231 1.00 0.00 H new ATOM 0 HA LYS A 8 8.513 6.301 5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.694 3.892 5.872 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.474 4.281 4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.010 5.160 5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.050 6.582 5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.077 6.702 7.835 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.608 5.774 7.608 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.050 3.650 7.825 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.373 4.691 8.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.202 3.811 10.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.023 5.498 10.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.741 4.490 9.686 1.00 0.00 H new ATOM 115 N HIS A 9 8.472 5.660 2.319 1.00 0.00 N ATOM 116 CA HIS A 9 8.589 6.250 0.971 1.00 0.00 C ATOM 117 C HIS A 9 7.345 5.993 0.100 1.00 0.00 C ATOM 118 O HIS A 9 6.530 6.897 -0.083 1.00 0.00 O ATOM 119 CB HIS A 9 9.864 5.724 0.273 1.00 0.00 C ATOM 120 CG HIS A 9 11.131 6.431 0.674 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.435 7.751 0.423 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.229 5.874 1.274 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.677 7.994 0.874 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.205 6.874 1.401 1.00 0.00 N ATOM 0 H HIS A 9 7.959 4.778 2.326 1.00 0.00 H new ATOM 0 HA HIS A 9 8.663 7.330 1.095 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.971 4.662 0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.737 5.816 -0.806 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.326 4.847 1.593 1.00 0.00 H new ATOM 0 HE1 HIS A 9 13.179 8.949 0.821 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.133 6.772 1.812 1.00 0.00 H new ATOM 132 N SER A 10 7.200 4.774 -0.442 1.00 0.00 N ATOM 133 CA SER A 10 6.100 4.350 -1.333 1.00 0.00 C ATOM 134 C SER A 10 6.187 2.852 -1.656 1.00 0.00 C ATOM 135 O SER A 10 5.267 2.097 -1.336 1.00 0.00 O ATOM 136 CB SER A 10 6.126 5.161 -2.641 1.00 0.00 C ATOM 137 OG SER A 10 5.159 4.658 -3.540 1.00 0.00 O ATOM 0 H SER A 10 7.870 4.025 -0.267 1.00 0.00 H new ATOM 0 HA SER A 10 5.162 4.536 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.928 6.212 -2.431 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.117 5.108 -3.092 1.00 0.00 H new ATOM 0 HG SER A 10 5.180 5.180 -4.369 1.00 0.00 H new ATOM 142 N ARG A 11 7.331 2.393 -2.190 1.00 0.00 N ATOM 143 CA ARG A 11 7.583 0.983 -2.564 1.00 0.00 C ATOM 144 C ARG A 11 7.385 0.001 -1.404 1.00 0.00 C ATOM 145 O ARG A 11 6.897 -1.108 -1.608 1.00 0.00 O ATOM 146 CB ARG A 11 9.008 0.853 -3.139 1.00 0.00 C ATOM 147 CG ARG A 11 9.105 -0.111 -4.333 1.00 0.00 C ATOM 148 CD ARG A 11 10.573 -0.491 -4.581 1.00 0.00 C ATOM 149 NE ARG A 11 10.834 -0.899 -5.977 1.00 0.00 N ATOM 150 CZ ARG A 11 12.002 -1.283 -6.465 1.00 0.00 C ATOM 151 NH1 ARG A 11 13.038 -1.497 -5.701 1.00 0.00 N ATOM 152 NH2 ARG A 11 12.161 -1.454 -7.747 1.00 0.00 N ATOM 0 H ARG A 11 8.127 3.002 -2.380 1.00 0.00 H new ATOM 0 HA ARG A 11 6.843 0.714 -3.318 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.357 1.838 -3.449 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.679 0.511 -2.351 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.517 -1.007 -4.137 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.686 0.357 -5.224 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.210 0.358 -4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.850 -1.306 -3.912 1.00 0.00 H new ATOM 0 HE ARG A 11 10.044 -0.883 -6.621 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.963 -1.369 -4.692 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.923 -1.792 -6.113 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.381 -1.292 -8.384 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.066 -1.750 -8.114 1.00 0.00 H new ATOM 163 N GLN A 12 7.702 0.434 -0.179 1.00 0.00 N ATOM 164 CA GLN A 12 7.525 -0.358 1.049 1.00 0.00 C ATOM 165 C GLN A 12 6.048 -0.700 1.356 1.00 0.00 C ATOM 166 O GLN A 12 5.796 -1.628 2.122 1.00 0.00 O ATOM 167 CB GLN A 12 8.176 0.329 2.269 1.00 0.00 C ATOM 168 CG GLN A 12 9.550 0.978 1.997 1.00 0.00 C ATOM 169 CD GLN A 12 10.390 1.295 3.239 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.576 1.583 3.146 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.845 1.285 4.441 1.00 0.00 N ATOM 0 H GLN A 12 8.095 1.359 -0.007 1.00 0.00 H new ATOM 0 HA GLN A 12 8.036 -1.301 0.858 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.496 1.096 2.641 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.290 -0.408 3.064 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.124 0.313 1.352 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.392 1.903 1.442 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.859 1.049 4.552 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.410 1.513 5.259 1.00 0.00 H new ATOM 178 N CYS A 13 5.075 0.012 0.766 1.00 0.00 N ATOM 179 CA CYS A 13 3.636 -0.262 0.884 1.00 0.00 C ATOM 180 C CYS A 13 3.114 -1.270 -0.165 1.00 0.00 C ATOM 181 O CYS A 13 2.145 -1.981 0.105 1.00 0.00 O ATOM 182 CB CYS A 13 2.896 1.083 0.804 1.00 0.00 C ATOM 183 SG CYS A 13 1.091 1.023 0.733 1.00 0.00 S ATOM 0 H CYS A 13 5.275 0.819 0.176 1.00 0.00 H new ATOM 0 HA CYS A 13 3.447 -0.746 1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.181 1.679 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.252 1.614 -0.079 1.00 0.00 H new ATOM 187 N LEU A 14 3.771 -1.425 -1.328 1.00 0.00 N ATOM 188 CA LEU A 14 3.413 -2.482 -2.292 1.00 0.00 C ATOM 189 C LEU A 14 3.526 -3.888 -1.677 1.00 0.00 C ATOM 190 O LEU A 14 2.636 -4.710 -1.886 1.00 0.00 O ATOM 191 CB LEU A 14 4.270 -2.373 -3.571 1.00 0.00 C ATOM 192 CG LEU A 14 3.721 -1.397 -4.629 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.751 -1.201 -5.745 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.438 -1.932 -5.280 1.00 0.00 C ATOM 0 H LEU A 14 4.549 -0.835 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 14 2.368 -2.330 -2.561 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.276 -2.059 -3.293 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.358 -3.363 -4.019 1.00 0.00 H new ATOM 0 HG LEU A 14 3.509 -0.459 -4.117 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.355 -0.510 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.670 -0.794 -5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.962 -2.160 -6.218 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.080 -1.217 -6.021 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.647 -2.885 -5.767 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.674 -2.075 -4.515 1.00 0.00 H new ATOM 205 N LYS A 15 4.569 -4.142 -0.871 1.00 0.00 N ATOM 206 CA LYS A 15 4.781 -5.400 -0.126 1.00 0.00 C ATOM 207 C LYS A 15 3.535 -5.840 0.683 1.00 0.00 C ATOM 208 O LYS A 15 2.981 -6.891 0.350 1.00 0.00 O ATOM 209 CB LYS A 15 6.067 -5.285 0.725 1.00 0.00 C ATOM 210 CG LYS A 15 7.278 -6.019 0.118 1.00 0.00 C ATOM 211 CD LYS A 15 8.594 -5.526 0.749 1.00 0.00 C ATOM 212 CE LYS A 15 9.753 -6.536 0.686 1.00 0.00 C ATOM 213 NZ LYS A 15 10.113 -6.944 -0.699 1.00 0.00 N ATOM 0 H LYS A 15 5.311 -3.460 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 15 4.927 -6.209 -0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.317 -4.231 0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.871 -5.686 1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.174 -7.092 0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.304 -5.857 -0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.901 -4.609 0.247 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.408 -5.271 1.792 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.629 -6.101 1.167 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.482 -7.423 1.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.899 -7.624 -0.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.290 -7.387 -1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.402 -6.106 -1.244 1.00 0.00 H new ATOM 223 N PRO A 16 3.030 -5.070 1.675 1.00 0.00 N ATOM 224 CA PRO A 16 1.824 -5.437 2.416 1.00 0.00 C ATOM 225 C PRO A 16 0.534 -5.374 1.583 1.00 0.00 C ATOM 226 O PRO A 16 -0.294 -6.268 1.736 1.00 0.00 O ATOM 227 CB PRO A 16 1.772 -4.513 3.636 1.00 0.00 C ATOM 228 CG PRO A 16 2.586 -3.294 3.210 1.00 0.00 C ATOM 229 CD PRO A 16 3.639 -3.896 2.281 1.00 0.00 C ATOM 0 HA PRO A 16 1.881 -6.485 2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.747 -4.241 3.887 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.200 -4.991 4.517 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.970 -2.555 2.697 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.040 -2.792 4.065 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.940 -3.178 1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.537 -4.167 2.836 1.00 0.00 H new ATOM 234 N CYS A 17 0.346 -4.402 0.676 1.00 0.00 N ATOM 235 CA CYS A 17 -0.863 -4.348 -0.167 1.00 0.00 C ATOM 236 C CYS A 17 -1.047 -5.598 -1.042 1.00 0.00 C ATOM 237 O CYS A 17 -2.136 -6.180 -1.095 1.00 0.00 O ATOM 238 CB CYS A 17 -0.828 -3.115 -1.082 1.00 0.00 C ATOM 239 SG CYS A 17 -1.161 -1.533 -0.281 1.00 0.00 S ATOM 0 H CYS A 17 1.010 -3.647 0.507 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.704 -4.293 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.154 -3.063 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.557 -3.257 -1.880 1.00 0.00 H new ATOM 243 N LYS A 18 0.022 -6.018 -1.728 1.00 0.00 N ATOM 244 CA LYS A 18 0.001 -7.150 -2.662 1.00 0.00 C ATOM 245 C LYS A 18 -0.088 -8.494 -1.924 1.00 0.00 C ATOM 246 O LYS A 18 -0.790 -9.394 -2.381 1.00 0.00 O ATOM 247 CB LYS A 18 1.222 -7.012 -3.591 1.00 0.00 C ATOM 248 CG LYS A 18 1.081 -7.736 -4.940 1.00 0.00 C ATOM 249 CD LYS A 18 2.189 -7.279 -5.906 1.00 0.00 C ATOM 250 CE LYS A 18 2.042 -7.936 -7.285 1.00 0.00 C ATOM 251 NZ LYS A 18 3.100 -7.480 -8.228 1.00 0.00 N ATOM 0 H LYS A 18 0.938 -5.576 -1.649 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.898 -7.133 -3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.403 -5.953 -3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.101 -7.399 -3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.140 -8.814 -4.791 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.102 -7.528 -5.372 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.155 -6.195 -6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.164 -7.527 -5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.092 -9.020 -7.179 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.061 -7.701 -7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.968 -7.945 -9.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.037 -6.449 -8.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.035 -7.727 -7.846 1.00 0.00 H new ATOM 261 N ASP A 19 0.526 -8.607 -0.740 1.00 0.00 N ATOM 262 CA ASP A 19 0.368 -9.762 0.162 1.00 0.00 C ATOM 263 C ASP A 19 -1.014 -9.826 0.857 1.00 0.00 C ATOM 264 O ASP A 19 -1.517 -10.922 1.119 1.00 0.00 O ATOM 265 CB ASP A 19 1.511 -9.763 1.188 1.00 0.00 C ATOM 266 CG ASP A 19 1.576 -11.080 1.979 1.00 0.00 C ATOM 267 OD1 ASP A 19 1.930 -12.124 1.381 1.00 0.00 O ATOM 268 OD2 ASP A 19 1.300 -11.069 3.204 1.00 0.00 O ATOM 0 H ASP A 19 1.155 -7.892 -0.374 1.00 0.00 H new ATOM 0 HA ASP A 19 0.418 -10.662 -0.451 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.459 -9.602 0.674 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.378 -8.931 1.880 1.00 0.00 H new ATOM 272 N ALA A 20 -1.674 -8.683 1.097 1.00 0.00 N ATOM 273 CA ALA A 20 -3.068 -8.610 1.564 1.00 0.00 C ATOM 274 C ALA A 20 -4.105 -9.018 0.489 1.00 0.00 C ATOM 275 O ALA A 20 -5.266 -9.270 0.819 1.00 0.00 O ATOM 276 CB ALA A 20 -3.355 -7.188 2.074 1.00 0.00 C ATOM 0 H ALA A 20 -1.246 -7.766 0.970 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.176 -9.335 2.370 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.386 -7.127 2.421 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.680 -6.954 2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.202 -6.474 1.265 1.00 0.00 H new ATOM 282 N GLY A 21 -3.702 -9.085 -0.788 1.00 0.00 N ATOM 283 CA GLY A 21 -4.539 -9.503 -1.921 1.00 0.00 C ATOM 284 C GLY A 21 -5.086 -8.354 -2.786 1.00 0.00 C ATOM 285 O GLY A 21 -5.826 -8.617 -3.737 1.00 0.00 O ATOM 0 H GLY A 21 -2.752 -8.841 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.957 -10.170 -2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.380 -10.081 -1.538 1.00 0.00 H new ATOM 289 N MET A 22 -4.755 -7.093 -2.477 1.00 0.00 N ATOM 290 CA MET A 22 -5.168 -5.913 -3.256 1.00 0.00 C ATOM 291 C MET A 22 -4.288 -5.700 -4.506 1.00 0.00 C ATOM 292 O MET A 22 -3.187 -6.252 -4.612 1.00 0.00 O ATOM 293 CB MET A 22 -5.178 -4.666 -2.347 1.00 0.00 C ATOM 294 CG MET A 22 -6.516 -4.504 -1.607 1.00 0.00 C ATOM 295 SD MET A 22 -6.896 -5.731 -0.320 1.00 0.00 S ATOM 296 CE MET A 22 -6.306 -4.857 1.158 1.00 0.00 C ATOM 0 H MET A 22 -4.183 -6.858 -1.666 1.00 0.00 H new ATOM 0 HA MET A 22 -6.179 -6.087 -3.625 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.369 -4.740 -1.621 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.986 -3.777 -2.948 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.533 -3.515 -1.149 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.317 -4.527 -2.345 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.469 -5.479 2.038 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.242 -4.645 1.055 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.853 -3.921 1.270 1.00 0.00 H new ATOM 304 N ARG A 23 -4.779 -4.894 -5.463 1.00 0.00 N ATOM 305 CA ARG A 23 -4.115 -4.619 -6.754 1.00 0.00 C ATOM 306 C ARG A 23 -3.035 -3.539 -6.622 1.00 0.00 C ATOM 307 O ARG A 23 -1.846 -3.840 -6.727 1.00 0.00 O ATOM 308 CB ARG A 23 -5.189 -4.242 -7.798 1.00 0.00 C ATOM 309 CG ARG A 23 -4.627 -3.866 -9.188 1.00 0.00 C ATOM 310 CD ARG A 23 -5.048 -4.813 -10.321 1.00 0.00 C ATOM 311 NE ARG A 23 -4.669 -6.217 -10.059 1.00 0.00 N ATOM 312 CZ ARG A 23 -3.480 -6.775 -10.206 1.00 0.00 C ATOM 313 NH1 ARG A 23 -2.446 -6.110 -10.640 1.00 0.00 N ATOM 314 NH2 ARG A 23 -3.308 -8.030 -9.909 1.00 0.00 N ATOM 0 H ARG A 23 -5.668 -4.404 -5.361 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.596 -5.517 -7.089 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.876 -5.080 -7.913 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.770 -3.403 -7.416 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.952 -2.856 -9.436 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.539 -3.847 -9.133 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.128 -4.752 -10.458 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.589 -4.485 -11.253 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.414 -6.828 -9.725 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.538 -5.123 -10.880 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.545 -6.577 -10.740 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.091 -8.584 -9.562 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.390 -8.460 -10.023 1.00 0.00 H new ATOM 325 N PHE A 24 -3.448 -2.292 -6.402 1.00 0.00 N ATOM 326 CA PHE A 24 -2.549 -1.148 -6.222 1.00 0.00 C ATOM 327 C PHE A 24 -2.000 -1.082 -4.788 1.00 0.00 C ATOM 328 O PHE A 24 -2.620 -1.591 -3.849 1.00 0.00 O ATOM 329 CB PHE A 24 -3.307 0.146 -6.566 1.00 0.00 C ATOM 330 CG PHE A 24 -3.359 0.489 -8.043 1.00 0.00 C ATOM 331 CD1 PHE A 24 -2.220 1.034 -8.669 1.00 0.00 C ATOM 332 CD2 PHE A 24 -4.542 0.313 -8.787 1.00 0.00 C ATOM 333 CE1 PHE A 24 -2.262 1.399 -10.026 1.00 0.00 C ATOM 334 CE2 PHE A 24 -4.584 0.680 -10.146 1.00 0.00 C ATOM 335 CZ PHE A 24 -3.444 1.223 -10.764 1.00 0.00 C ATOM 0 H PHE A 24 -4.435 -2.041 -6.342 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.696 -1.266 -6.890 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.328 0.061 -6.193 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.841 0.974 -6.033 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.310 1.172 -8.103 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.419 -0.104 -8.314 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.386 1.815 -10.501 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.493 0.544 -10.714 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.477 1.505 -11.806 1.00 0.00 H new ATOM 344 N GLY A 25 -0.871 -0.386 -4.621 1.00 0.00 N ATOM 345 CA GLY A 25 -0.314 -0.021 -3.316 1.00 0.00 C ATOM 346 C GLY A 25 0.590 1.212 -3.396 1.00 0.00 C ATOM 347 O GLY A 25 1.454 1.281 -4.273 1.00 0.00 O ATOM 0 H GLY A 25 -0.308 -0.055 -5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.128 0.172 -2.617 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.255 -0.861 -2.918 1.00 0.00 H new ATOM 351 N LYS A 26 0.394 2.188 -2.499 1.00 0.00 N ATOM 352 CA LYS A 26 1.210 3.417 -2.401 1.00 0.00 C ATOM 353 C LYS A 26 1.107 4.060 -1.012 1.00 0.00 C ATOM 354 O LYS A 26 0.069 3.975 -0.357 1.00 0.00 O ATOM 355 CB LYS A 26 0.762 4.413 -3.497 1.00 0.00 C ATOM 356 CG LYS A 26 1.937 5.263 -3.996 1.00 0.00 C ATOM 357 CD LYS A 26 1.559 6.147 -5.192 1.00 0.00 C ATOM 358 CE LYS A 26 2.783 6.916 -5.712 1.00 0.00 C ATOM 359 NZ LYS A 26 2.775 8.347 -5.306 1.00 0.00 N ATOM 0 H LYS A 26 -0.351 2.149 -1.804 1.00 0.00 H new ATOM 0 HA LYS A 26 2.256 3.150 -2.552 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.327 3.865 -4.333 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.018 5.064 -3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.296 5.893 -3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.761 4.607 -4.279 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.146 5.530 -5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.780 6.851 -4.898 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.691 6.442 -5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.813 6.851 -6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.622 8.819 -5.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.924 8.810 -5.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.774 8.413 -4.268 1.00 0.00 H new ATOM 369 N CYS A 27 2.168 4.731 -0.565 1.00 0.00 N ATOM 370 CA CYS A 27 2.141 5.561 0.645 1.00 0.00 C ATOM 371 C CYS A 27 1.374 6.877 0.362 1.00 0.00 C ATOM 372 O CYS A 27 1.668 7.572 -0.616 1.00 0.00 O ATOM 373 CB CYS A 27 3.594 5.804 1.090 1.00 0.00 C ATOM 374 SG CYS A 27 3.889 6.467 2.756 1.00 0.00 S ATOM 0 H CYS A 27 3.075 4.716 -1.032 1.00 0.00 H new ATOM 0 HA CYS A 27 1.612 5.061 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.128 4.857 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.050 6.489 0.375 1.00 0.00 H new ATOM 378 N THR A 28 0.389 7.217 1.200 1.00 0.00 N ATOM 379 CA THR A 28 -0.426 8.448 1.113 1.00 0.00 C ATOM 380 C THR A 28 -0.891 8.874 2.508 1.00 0.00 C ATOM 381 O THR A 28 -1.092 8.026 3.375 1.00 0.00 O ATOM 382 CB THR A 28 -1.636 8.248 0.178 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.094 9.511 -0.251 1.00 0.00 O ATOM 384 CG2 THR A 28 -2.833 7.528 0.806 1.00 0.00 C ATOM 0 H THR A 28 0.123 6.626 1.988 1.00 0.00 H new ATOM 0 HA THR A 28 0.195 9.239 0.692 1.00 0.00 H new ATOM 0 HB THR A 28 -1.270 7.617 -0.632 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.863 9.395 -0.848 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.631 7.437 0.069 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.528 6.535 1.135 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.193 8.099 1.661 1.00 0.00 H new ATOM 392 N ASN A 29 -1.062 10.173 2.772 1.00 0.00 N ATOM 393 CA ASN A 29 -1.430 10.699 4.102 1.00 0.00 C ATOM 394 C ASN A 29 -0.507 10.208 5.261 1.00 0.00 C ATOM 395 O ASN A 29 -0.912 10.181 6.425 1.00 0.00 O ATOM 396 CB ASN A 29 -2.937 10.406 4.310 1.00 0.00 C ATOM 397 CG ASN A 29 -3.598 11.247 5.390 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.001 10.767 6.443 1.00 0.00 O ATOM 399 ND2 ASN A 29 -3.778 12.527 5.146 1.00 0.00 N ATOM 0 H ASN A 29 -0.949 10.900 2.066 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.264 11.776 4.132 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.460 10.571 3.368 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.058 9.353 4.562 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.251 13.115 5.832 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.444 12.931 4.271 1.00 0.00 H new ATOM 405 N GLY A 30 0.730 9.784 4.946 1.00 0.00 N ATOM 406 CA GLY A 30 1.695 9.184 5.888 1.00 0.00 C ATOM 407 C GLY A 30 1.450 7.702 6.237 1.00 0.00 C ATOM 408 O GLY A 30 2.028 7.200 7.207 1.00 0.00 O ATOM 0 H GLY A 30 1.099 9.851 3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.695 9.279 5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.683 9.763 6.811 1.00 0.00 H new ATOM 412 N LYS A 31 0.594 7.004 5.476 1.00 0.00 N ATOM 413 CA LYS A 31 0.121 5.627 5.721 1.00 0.00 C ATOM 414 C LYS A 31 -0.012 4.832 4.414 1.00 0.00 C ATOM 415 O LYS A 31 -0.121 5.391 3.326 1.00 0.00 O ATOM 416 CB LYS A 31 -1.224 5.702 6.476 1.00 0.00 C ATOM 417 CG LYS A 31 -1.092 5.246 7.938 1.00 0.00 C ATOM 418 CD LYS A 31 -2.347 5.606 8.745 1.00 0.00 C ATOM 419 CE LYS A 31 -2.245 5.149 10.208 1.00 0.00 C ATOM 420 NZ LYS A 31 -1.320 6.000 11.004 1.00 0.00 N ATOM 0 H LYS A 31 0.190 7.402 4.628 1.00 0.00 H new ATOM 0 HA LYS A 31 0.853 5.094 6.328 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.598 6.725 6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.960 5.079 5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.930 4.169 7.973 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.218 5.714 8.391 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.501 6.685 8.713 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.220 5.145 8.282 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.236 5.170 10.662 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.901 4.115 10.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.285 5.652 11.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.368 5.961 10.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.660 6.983 10.998 1.00 0.00 H new ATOM 430 N CYS A 32 0.034 3.510 4.502 1.00 0.00 N ATOM 431 CA CYS A 32 -0.077 2.628 3.346 1.00 0.00 C ATOM 432 C CYS A 32 -1.537 2.536 2.860 1.00 0.00 C ATOM 433 O CYS A 32 -2.447 2.266 3.646 1.00 0.00 O ATOM 434 CB CYS A 32 0.495 1.260 3.730 1.00 0.00 C ATOM 435 SG CYS A 32 0.514 0.023 2.412 1.00 0.00 S ATOM 0 H CYS A 32 0.150 3.014 5.386 1.00 0.00 H new ATOM 0 HA CYS A 32 0.495 3.028 2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.515 1.400 4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.084 0.866 4.565 1.00 0.00 H new ATOM 439 N HIS A 33 -1.750 2.736 1.560 1.00 0.00 N ATOM 440 CA HIS A 33 -3.048 2.709 0.884 1.00 0.00 C ATOM 441 C HIS A 33 -3.022 1.687 -0.256 1.00 0.00 C ATOM 442 O HIS A 33 -2.063 1.624 -1.025 1.00 0.00 O ATOM 443 CB HIS A 33 -3.375 4.129 0.384 1.00 0.00 C ATOM 444 CG HIS A 33 -4.163 4.210 -0.903 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.505 3.947 -1.085 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.656 4.560 -2.126 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.798 4.136 -2.384 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.700 4.514 -3.061 1.00 0.00 N ATOM 0 H HIS A 33 -0.983 2.931 0.916 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.833 2.399 1.574 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.934 4.648 1.163 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.439 4.670 0.249 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.630 4.825 -2.334 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.777 4.003 -2.821 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.638 4.725 -4.057 1.00 0.00 H new ATOM 456 N CYS A 34 -4.110 0.924 -0.371 1.00 0.00 N ATOM 457 CA CYS A 34 -4.334 -0.088 -1.401 1.00 0.00 C ATOM 458 C CYS A 34 -5.757 0.052 -1.971 1.00 0.00 C ATOM 459 O CYS A 34 -6.617 0.677 -1.344 1.00 0.00 O ATOM 460 CB CYS A 34 -4.178 -1.500 -0.804 1.00 0.00 C ATOM 461 SG CYS A 34 -3.000 -1.769 0.544 1.00 0.00 S ATOM 0 H CYS A 34 -4.892 0.999 0.280 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.599 0.058 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.159 -1.815 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.903 -2.171 -1.618 1.00 0.00 H new ATOM 465 N THR A 35 -6.035 -0.602 -3.099 1.00 0.00 N ATOM 466 CA THR A 35 -7.373 -0.645 -3.731 1.00 0.00 C ATOM 467 C THR A 35 -7.608 -1.979 -4.459 1.00 0.00 C ATOM 468 O THR A 35 -6.640 -2.658 -4.829 1.00 0.00 O ATOM 469 CB THR A 35 -7.610 0.545 -4.699 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.409 1.094 -5.195 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.372 1.683 -4.018 1.00 0.00 C ATOM 0 H THR A 35 -5.331 -1.129 -3.616 1.00 0.00 H new ATOM 0 HA THR A 35 -8.097 -0.558 -2.921 1.00 0.00 H new ATOM 0 HB THR A 35 -8.190 0.125 -5.521 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.614 1.837 -5.800 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.519 2.498 -4.727 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.341 1.319 -3.677 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.799 2.044 -3.164 1.00 0.00 H new ATOM 479 N PRO A 36 -8.875 -2.398 -4.645 1.00 0.00 N ATOM 480 CA PRO A 36 -9.214 -3.672 -5.279 1.00 0.00 C ATOM 481 C PRO A 36 -8.938 -3.659 -6.793 1.00 0.00 C ATOM 482 O PRO A 36 -8.803 -2.596 -7.412 1.00 0.00 O ATOM 483 CB PRO A 36 -10.699 -3.886 -4.970 1.00 0.00 C ATOM 484 CG PRO A 36 -11.251 -2.465 -4.895 1.00 0.00 C ATOM 485 CD PRO A 36 -10.094 -1.692 -4.267 1.00 0.00 C ATOM 0 HA PRO A 36 -8.599 -4.486 -4.895 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.192 -4.468 -5.748 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.841 -4.423 -4.032 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.510 -2.078 -5.881 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.153 -2.412 -4.285 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.074 -0.663 -4.626 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.198 -1.650 -3.183 1.00 0.00 H new ATOM 490 N LYS A 37 -8.863 -4.855 -7.388 1.00 0.00 N ATOM 491 CA LYS A 37 -8.705 -5.056 -8.840 1.00 0.00 C ATOM 492 C LYS A 37 -9.883 -4.526 -9.679 1.00 0.00 C ATOM 493 O LYS A 37 -11.046 -4.569 -9.212 1.00 0.00 O ATOM 494 CB LYS A 37 -8.371 -6.531 -9.142 1.00 0.00 C ATOM 495 CG LYS A 37 -9.514 -7.516 -8.842 1.00 0.00 C ATOM 496 CD LYS A 37 -9.139 -8.961 -9.212 1.00 0.00 C ATOM 497 CE LYS A 37 -10.198 -9.581 -10.132 1.00 0.00 C ATOM 498 NZ LYS A 37 -9.862 -10.979 -10.505 1.00 0.00 N ATOM 0 H LYS A 37 -8.911 -5.730 -6.866 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.861 -4.443 -9.155 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.097 -6.621 -10.193 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.497 -6.820 -8.559 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.767 -7.467 -7.783 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.404 -7.219 -9.397 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.168 -8.974 -9.707 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.043 -9.560 -8.306 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.167 -9.562 -9.634 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.292 -8.978 -11.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.603 -11.360 -11.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.949 -10.996 -11.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.798 -11.562 -9.646 1.00 0.00 H new TER 508 LYS A 37