USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 293 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 Set 1.1: A 36 CYS SG : rot 157:sc= -0.135 USER MOD Set 1.2: A 39 CYS SG : rot -61:sc= 0.0111 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.668 K(o=1.6,f=-6.3!) USER MOD Set 1.4: A 49 CYS SG : rot 90:sc= 1.05 USER MOD Set 2.1: A 15 CYS SG : rot -166:sc= -0.556 USER MOD Set 2.2: A 18 CYS SG : rot -45:sc= 0.152 USER MOD Set 2.3: A 23 HIS : no HD1:sc= 0.435 K(o=0.16,f=-6.3!) USER MOD Set 2.4: A 28 CYS SG : rot 180:sc= 0.129 USER MOD Set 3.1: A 17 ASN : amide:sc= -0.234 K(o=0.44,f=-0.86) USER MOD Set 3.2: A 33 LYS NZ :NH3+ 179:sc= 0.673 (180deg=0.591) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 27 ASN : amide:sc=-0.00891 X(o=-0.0089,f=-0.32) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0187) USER MOD Single : A 45 GLN : amide:sc= -0.0544 X(o=-0.054,f=0) USER MOD Single : A 46 MET CE :methyl -163:sc= -0.0452 (180deg=-0.395) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -10.313 -8.197 -3.415 1.00 0.00 N ATOM 18 CA VAL A 13 -9.140 -7.357 -3.239 1.00 0.00 C ATOM 19 C VAL A 13 -9.162 -6.797 -1.818 1.00 0.00 C ATOM 20 O VAL A 13 -10.243 -6.554 -1.293 1.00 0.00 O ATOM 21 CB VAL A 13 -9.182 -6.233 -4.292 1.00 0.00 C ATOM 22 CG1 VAL A 13 -10.390 -5.299 -4.125 1.00 0.00 C ATOM 23 CG2 VAL A 13 -7.912 -5.387 -4.256 1.00 0.00 C ATOM 0 HA VAL A 13 -8.217 -7.921 -3.376 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.268 -6.742 -5.252 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.364 -4.529 -4.896 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.311 -5.875 -4.219 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.354 -4.830 -3.142 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.975 -4.604 -5.011 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.805 -4.933 -3.271 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.048 -6.019 -4.460 1.00 0.00 H new ATOM 33 N LYS A 14 -7.987 -6.588 -1.207 1.00 0.00 N ATOM 34 CA LYS A 14 -7.838 -5.953 0.099 1.00 0.00 C ATOM 35 C LYS A 14 -7.109 -4.627 -0.089 1.00 0.00 C ATOM 36 O LYS A 14 -5.928 -4.604 -0.430 1.00 0.00 O ATOM 37 CB LYS A 14 -7.193 -6.869 1.158 1.00 0.00 C ATOM 38 CG LYS A 14 -6.843 -8.280 0.661 1.00 0.00 C ATOM 39 CD LYS A 14 -6.442 -9.206 1.818 1.00 0.00 C ATOM 40 CE LYS A 14 -7.669 -9.669 2.618 1.00 0.00 C ATOM 41 NZ LYS A 14 -7.304 -10.611 3.688 1.00 0.00 N ATOM 0 H LYS A 14 -7.097 -6.864 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.827 -5.754 0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.284 -6.392 1.525 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.873 -6.956 2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.699 -8.704 0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.026 -8.220 -0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.914 -10.074 1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.750 -8.685 2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.167 -8.802 3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.383 -10.143 1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.160 -10.899 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.851 -11.450 3.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.642 -10.151 4.345 1.00 0.00 H new ATOM 55 N CYS A 15 -7.848 -3.530 0.108 1.00 0.00 N ATOM 56 CA CYS A 15 -7.402 -2.169 -0.121 1.00 0.00 C ATOM 57 C CYS A 15 -6.100 -1.839 0.608 1.00 0.00 C ATOM 58 O CYS A 15 -6.083 -1.818 1.836 1.00 0.00 O ATOM 59 CB CYS A 15 -8.499 -1.215 0.344 1.00 0.00 C ATOM 60 SG CYS A 15 -8.117 0.502 -0.051 1.00 0.00 S ATOM 0 H CYS A 15 -8.810 -3.578 0.445 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.204 -2.058 -1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.443 -1.493 -0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.635 -1.317 1.421 1.00 0.00 H new ATOM 0 HG CYS A 15 -8.915 1.287 0.610 1.00 0.00 H new ATOM 65 N PHE A 16 -5.034 -1.510 -0.131 1.00 0.00 N ATOM 66 CA PHE A 16 -3.771 -1.068 0.445 1.00 0.00 C ATOM 67 C PHE A 16 -3.970 0.110 1.407 1.00 0.00 C ATOM 68 O PHE A 16 -3.336 0.172 2.458 1.00 0.00 O ATOM 69 CB PHE A 16 -2.821 -0.631 -0.674 1.00 0.00 C ATOM 70 CG PHE A 16 -2.427 -1.686 -1.690 1.00 0.00 C ATOM 71 CD1 PHE A 16 -1.808 -2.885 -1.289 1.00 0.00 C ATOM 72 CD2 PHE A 16 -2.611 -1.427 -3.059 1.00 0.00 C ATOM 73 CE1 PHE A 16 -1.284 -3.764 -2.256 1.00 0.00 C ATOM 74 CE2 PHE A 16 -1.980 -2.240 -4.012 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.334 -3.420 -3.618 1.00 0.00 C ATOM 0 H PHE A 16 -5.029 -1.545 -1.150 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.351 -1.905 1.002 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.285 0.198 -1.208 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.911 -0.245 -0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.735 -3.131 -0.240 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.236 -0.605 -3.376 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.844 -4.702 -1.951 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.992 -1.956 -5.054 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.877 -4.061 -4.357 1.00 0.00 H new ATOM 85 N ASN A 17 -4.860 1.040 1.040 1.00 0.00 N ATOM 86 CA ASN A 17 -5.100 2.281 1.764 1.00 0.00 C ATOM 87 C ASN A 17 -5.947 2.117 3.043 1.00 0.00 C ATOM 88 O ASN A 17 -6.327 3.119 3.640 1.00 0.00 O ATOM 89 CB ASN A 17 -5.711 3.285 0.774 1.00 0.00 C ATOM 90 CG ASN A 17 -5.713 4.733 1.269 1.00 0.00 C ATOM 91 OD1 ASN A 17 -4.967 5.088 2.177 1.00 0.00 O ATOM 92 ND2 ASN A 17 -6.555 5.574 0.666 1.00 0.00 N ATOM 0 H ASN A 17 -5.445 0.942 0.210 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.148 2.652 2.144 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.159 3.235 -0.164 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.736 2.986 0.557 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.595 6.551 0.956 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.159 5.240 -0.085 1.00 0.00 H new ATOM 99 N CYS A 18 -6.318 0.893 3.450 1.00 0.00 N ATOM 100 CA CYS A 18 -7.019 0.670 4.723 1.00 0.00 C ATOM 101 C CYS A 18 -6.919 -0.784 5.200 1.00 0.00 C ATOM 102 O CYS A 18 -6.619 -1.016 6.368 1.00 0.00 O ATOM 103 CB CYS A 18 -8.484 1.129 4.701 1.00 0.00 C ATOM 104 SG CYS A 18 -9.517 0.427 3.400 1.00 0.00 S ATOM 0 H CYS A 18 -6.144 0.042 2.915 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.497 1.300 5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.934 0.887 5.664 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.502 2.215 4.605 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.877 0.466 2.269 1.00 0.00 H new ATOM 109 N GLY A 19 -7.202 -1.749 4.317 1.00 0.00 N ATOM 110 CA GLY A 19 -7.247 -3.175 4.619 1.00 0.00 C ATOM 111 C GLY A 19 -8.600 -3.778 4.247 1.00 0.00 C ATOM 112 O GLY A 19 -8.655 -4.921 3.799 1.00 0.00 O ATOM 0 H GLY A 19 -7.413 -1.546 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.455 -3.689 4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.057 -3.330 5.681 1.00 0.00 H new ATOM 116 N LYS A 20 -9.689 -3.016 4.430 1.00 0.00 N ATOM 117 CA LYS A 20 -11.039 -3.485 4.137 1.00 0.00 C ATOM 118 C LYS A 20 -11.191 -3.775 2.644 1.00 0.00 C ATOM 119 O LYS A 20 -10.650 -3.052 1.807 1.00 0.00 O ATOM 120 CB LYS A 20 -12.091 -2.474 4.612 1.00 0.00 C ATOM 121 CG LYS A 20 -12.355 -2.596 6.117 1.00 0.00 C ATOM 122 CD LYS A 20 -13.509 -1.679 6.539 1.00 0.00 C ATOM 123 CE LYS A 20 -13.904 -1.930 8.000 1.00 0.00 C ATOM 124 NZ LYS A 20 -15.020 -1.064 8.415 1.00 0.00 N ATOM 0 H LYS A 20 -9.652 -2.060 4.785 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.204 -4.413 4.684 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.754 -1.463 4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.021 -2.632 4.065 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.595 -3.630 6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.454 -2.335 6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.216 -0.637 6.412 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.369 -1.849 5.891 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.187 -2.975 8.127 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.044 -1.752 8.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.261 -1.260 9.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.741 -0.067 8.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.848 -1.252 7.814 1.00 0.00 H new ATOM 138 N GLU A 21 -11.921 -4.851 2.326 1.00 0.00 N ATOM 139 CA GLU A 21 -12.086 -5.344 0.974 1.00 0.00 C ATOM 140 C GLU A 21 -13.234 -4.641 0.253 1.00 0.00 C ATOM 141 O GLU A 21 -13.714 -3.589 0.676 1.00 0.00 O ATOM 142 CB GLU A 21 -12.279 -6.870 1.002 1.00 0.00 C ATOM 143 CG GLU A 21 -11.175 -7.559 1.812 1.00 0.00 C ATOM 144 CD GLU A 21 -11.047 -9.048 1.501 1.00 0.00 C ATOM 145 OE1 GLU A 21 -10.823 -9.369 0.313 1.00 0.00 O ATOM 146 OE2 GLU A 21 -11.137 -9.842 2.462 1.00 0.00 O ATOM 0 H GLU A 21 -12.419 -5.406 3.022 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.183 -5.118 0.407 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.251 -7.107 1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.280 -7.257 -0.017 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.223 -7.068 1.609 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.379 -7.432 2.875 1.00 0.00 H new ATOM 153 N GLY A 22 -13.643 -5.235 -0.870 1.00 0.00 N ATOM 154 CA GLY A 22 -14.678 -4.722 -1.755 1.00 0.00 C ATOM 155 C GLY A 22 -14.243 -3.504 -2.579 1.00 0.00 C ATOM 156 O GLY A 22 -15.014 -3.056 -3.427 1.00 0.00 O ATOM 0 H GLY A 22 -13.246 -6.117 -1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -14.988 -5.516 -2.434 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.551 -4.453 -1.160 1.00 0.00 H new ATOM 160 N HIS A 23 -13.038 -2.957 -2.347 1.00 0.00 N ATOM 161 CA HIS A 23 -12.582 -1.739 -2.999 1.00 0.00 C ATOM 162 C HIS A 23 -11.057 -1.640 -3.057 1.00 0.00 C ATOM 163 O HIS A 23 -10.357 -2.370 -2.358 1.00 0.00 O ATOM 164 CB HIS A 23 -13.206 -0.520 -2.311 1.00 0.00 C ATOM 165 CG HIS A 23 -12.654 -0.236 -0.940 1.00 0.00 C ATOM 166 ND1 HIS A 23 -13.136 -0.834 0.213 1.00 0.00 N ATOM 167 CD2 HIS A 23 -11.613 0.556 -0.525 1.00 0.00 C ATOM 168 CE1 HIS A 23 -12.395 -0.379 1.237 1.00 0.00 C ATOM 169 NE2 HIS A 23 -11.447 0.482 0.853 1.00 0.00 N ATOM 0 H HIS A 23 -12.358 -3.355 -1.699 1.00 0.00 H new ATOM 0 HA HIS A 23 -12.916 -1.767 -4.036 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.053 0.356 -2.941 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.282 -0.672 -2.233 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.003 1.158 -1.183 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -12.549 -0.678 2.263 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.764 0.969 1.433 1.00 0.00 H new ATOM 177 N THR A 24 -10.560 -0.723 -3.895 1.00 0.00 N ATOM 178 CA THR A 24 -9.142 -0.494 -4.149 1.00 0.00 C ATOM 179 C THR A 24 -8.674 0.843 -3.578 1.00 0.00 C ATOM 180 O THR A 24 -9.481 1.667 -3.154 1.00 0.00 O ATOM 181 CB THR A 24 -8.882 -0.543 -5.662 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.941 0.079 -6.361 1.00 0.00 O ATOM 183 CG2 THR A 24 -8.719 -1.975 -6.157 1.00 0.00 C ATOM 0 H THR A 24 -11.161 -0.099 -4.433 1.00 0.00 H new ATOM 0 HA THR A 24 -8.574 -1.279 -3.649 1.00 0.00 H new ATOM 0 HB THR A 24 -7.952 -0.007 -5.852 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.763 0.043 -7.324 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.537 -1.970 -7.232 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.876 -2.442 -5.648 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.628 -2.539 -5.946 1.00 0.00 H new ATOM 191 N ALA A 25 -7.351 1.049 -3.592 1.00 0.00 N ATOM 192 CA ALA A 25 -6.682 2.264 -3.146 1.00 0.00 C ATOM 193 C ALA A 25 -7.292 3.525 -3.771 1.00 0.00 C ATOM 194 O ALA A 25 -7.475 4.522 -3.076 1.00 0.00 O ATOM 195 CB ALA A 25 -5.188 2.148 -3.468 1.00 0.00 C ATOM 0 H ALA A 25 -6.697 0.342 -3.929 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.819 2.366 -2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.674 3.051 -3.140 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.770 1.284 -2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.056 2.026 -4.543 1.00 0.00 H new ATOM 201 N ARG A 26 -7.618 3.468 -5.070 1.00 0.00 N ATOM 202 CA ARG A 26 -8.215 4.566 -5.819 1.00 0.00 C ATOM 203 C ARG A 26 -9.616 4.905 -5.301 1.00 0.00 C ATOM 204 O ARG A 26 -9.963 6.075 -5.171 1.00 0.00 O ATOM 205 CB ARG A 26 -8.224 4.205 -7.313 1.00 0.00 C ATOM 206 CG ARG A 26 -9.237 3.105 -7.659 1.00 0.00 C ATOM 207 CD ARG A 26 -9.050 2.519 -9.060 1.00 0.00 C ATOM 208 NE ARG A 26 -7.860 1.662 -9.129 1.00 0.00 N ATOM 209 CZ ARG A 26 -7.493 0.943 -10.203 1.00 0.00 C ATOM 210 NH1 ARG A 26 -8.241 0.943 -11.314 1.00 0.00 N ATOM 211 NH2 ARG A 26 -6.364 0.223 -10.164 1.00 0.00 N ATOM 0 H ARG A 26 -7.467 2.633 -5.637 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.616 5.466 -5.679 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.453 5.098 -7.895 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.227 3.879 -7.608 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.155 2.303 -6.925 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.245 3.512 -7.576 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.932 1.941 -9.335 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.960 3.328 -9.785 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.268 1.608 -8.300 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.099 1.493 -11.351 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.952 0.393 -12.123 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.788 0.223 -9.322 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.080 -0.325 -10.976 1.00 0.00 H new ATOM 225 N ASN A 27 -10.418 3.873 -5.013 1.00 0.00 N ATOM 226 CA ASN A 27 -11.804 3.998 -4.591 1.00 0.00 C ATOM 227 C ASN A 27 -11.901 4.427 -3.126 1.00 0.00 C ATOM 228 O ASN A 27 -12.853 5.095 -2.730 1.00 0.00 O ATOM 229 CB ASN A 27 -12.500 2.646 -4.784 1.00 0.00 C ATOM 230 CG ASN A 27 -13.987 2.724 -4.444 1.00 0.00 C ATOM 231 OD1 ASN A 27 -14.361 2.632 -3.279 1.00 0.00 O ATOM 232 ND2 ASN A 27 -14.841 2.890 -5.451 1.00 0.00 N ATOM 0 H ASN A 27 -10.105 2.904 -5.071 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.290 4.765 -5.195 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.379 2.318 -5.817 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -12.021 1.897 -4.154 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.843 2.945 -5.266 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -14.494 2.963 -6.407 1.00 0.00 H new ATOM 239 N CYS A 28 -10.925 4.004 -2.318 1.00 0.00 N ATOM 240 CA CYS A 28 -10.904 4.210 -0.883 1.00 0.00 C ATOM 241 C CYS A 28 -11.109 5.666 -0.482 1.00 0.00 C ATOM 242 O CYS A 28 -10.328 6.538 -0.856 1.00 0.00 O ATOM 243 CB CYS A 28 -9.594 3.695 -0.308 1.00 0.00 C ATOM 244 SG CYS A 28 -9.628 3.560 1.492 1.00 0.00 S ATOM 0 H CYS A 28 -10.110 3.496 -2.662 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.744 3.650 -0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.373 2.718 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.785 4.363 -0.603 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.483 3.114 1.915 1.00 0.00 H new ATOM 249 N ARG A 29 -12.146 5.900 0.326 1.00 0.00 N ATOM 250 CA ARG A 29 -12.481 7.200 0.877 1.00 0.00 C ATOM 251 C ARG A 29 -11.655 7.414 2.148 1.00 0.00 C ATOM 252 O ARG A 29 -12.202 7.554 3.240 1.00 0.00 O ATOM 253 CB ARG A 29 -13.997 7.258 1.121 1.00 0.00 C ATOM 254 CG ARG A 29 -14.774 7.068 -0.192 1.00 0.00 C ATOM 255 CD ARG A 29 -16.278 6.935 0.059 1.00 0.00 C ATOM 256 NE ARG A 29 -16.989 6.688 -1.206 1.00 0.00 N ATOM 257 CZ ARG A 29 -18.050 5.881 -1.383 1.00 0.00 C ATOM 258 NH1 ARG A 29 -18.639 5.262 -0.350 1.00 0.00 N ATOM 259 NH2 ARG A 29 -18.532 5.694 -2.619 1.00 0.00 N ATOM 0 H ARG A 29 -12.789 5.164 0.619 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.237 8.010 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -14.284 6.484 1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.261 8.216 1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.588 7.916 -0.852 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.410 6.178 -0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -16.466 6.118 0.755 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.657 7.844 0.525 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.642 7.178 -2.031 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -18.283 5.398 0.596 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -19.443 4.655 -0.510 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.095 6.161 -3.413 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.336 5.084 -2.766 1.00 0.00 H new ATOM 273 N ALA A 30 -10.324 7.428 1.988 1.00 0.00 N ATOM 274 CA ALA A 30 -9.356 7.697 3.041 1.00 0.00 C ATOM 275 C ALA A 30 -8.112 8.337 2.417 1.00 0.00 C ATOM 276 O ALA A 30 -7.874 8.146 1.223 1.00 0.00 O ATOM 277 CB ALA A 30 -8.983 6.405 3.777 1.00 0.00 C ATOM 0 H ALA A 30 -9.884 7.245 1.086 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.793 8.380 3.770 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.258 6.629 4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.877 5.970 4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.548 5.697 3.072 1.00 0.00 H new ATOM 283 N PRO A 31 -7.307 9.082 3.194 1.00 0.00 N ATOM 284 CA PRO A 31 -6.101 9.737 2.705 1.00 0.00 C ATOM 285 C PRO A 31 -5.131 8.718 2.104 1.00 0.00 C ATOM 286 O PRO A 31 -4.717 7.789 2.795 1.00 0.00 O ATOM 287 CB PRO A 31 -5.486 10.447 3.919 1.00 0.00 C ATOM 288 CG PRO A 31 -6.671 10.632 4.864 1.00 0.00 C ATOM 289 CD PRO A 31 -7.502 9.378 4.603 1.00 0.00 C ATOM 0 HA PRO A 31 -6.326 10.446 1.908 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.698 9.849 4.376 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.041 11.403 3.642 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.353 10.699 5.905 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.229 11.542 4.642 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.172 8.549 5.229 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.555 9.549 4.828 1.00 0.00 H new ATOM 297 N ARG A 32 -4.759 8.901 0.831 1.00 0.00 N ATOM 298 CA ARG A 32 -3.895 7.970 0.116 1.00 0.00 C ATOM 299 C ARG A 32 -2.432 8.355 0.322 1.00 0.00 C ATOM 300 O ARG A 32 -2.109 9.508 0.607 1.00 0.00 O ATOM 301 CB ARG A 32 -4.286 7.834 -1.365 1.00 0.00 C ATOM 302 CG ARG A 32 -3.965 9.021 -2.288 1.00 0.00 C ATOM 303 CD ARG A 32 -4.740 10.295 -1.942 1.00 0.00 C ATOM 304 NE ARG A 32 -4.707 11.266 -3.045 1.00 0.00 N ATOM 305 CZ ARG A 32 -5.601 11.353 -4.046 1.00 0.00 C ATOM 306 NH1 ARG A 32 -6.581 10.451 -4.191 1.00 0.00 N ATOM 307 NH2 ARG A 32 -5.523 12.364 -4.917 1.00 0.00 N ATOM 0 H ARG A 32 -5.052 9.702 0.272 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.033 6.973 0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.789 6.950 -1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.359 7.647 -1.415 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.897 9.231 -2.237 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.186 8.740 -3.318 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.775 10.041 -1.711 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.316 10.747 -1.046 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.936 11.934 -3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.662 9.675 -3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.246 10.540 -4.959 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.788 13.065 -4.821 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.198 12.435 -5.678 1.00 0.00 H new ATOM 321 N LYS A 33 -1.555 7.356 0.200 1.00 0.00 N ATOM 322 CA LYS A 33 -0.136 7.461 0.472 1.00 0.00 C ATOM 323 C LYS A 33 0.640 7.881 -0.778 1.00 0.00 C ATOM 324 O LYS A 33 0.062 8.061 -1.850 1.00 0.00 O ATOM 325 CB LYS A 33 0.344 6.103 1.010 1.00 0.00 C ATOM 326 CG LYS A 33 -0.263 5.733 2.375 1.00 0.00 C ATOM 327 CD LYS A 33 -1.606 4.984 2.312 1.00 0.00 C ATOM 328 CE LYS A 33 -2.210 4.814 3.711 1.00 0.00 C ATOM 329 NZ LYS A 33 -2.863 6.052 4.176 1.00 0.00 N ATOM 0 H LYS A 33 -1.832 6.422 -0.102 1.00 0.00 H new ATOM 0 HA LYS A 33 0.046 8.236 1.217 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.094 5.326 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.430 6.119 1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.453 5.117 2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.401 6.647 2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.302 5.532 1.676 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.459 4.006 1.855 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.937 4.002 3.698 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.427 4.529 4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.275 5.895 5.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.160 6.817 4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.616 6.319 3.510 1.00 0.00 H new ATOM 343 N LYS A 34 1.961 8.029 -0.619 1.00 0.00 N ATOM 344 CA LYS A 34 2.916 8.318 -1.681 1.00 0.00 C ATOM 345 C LYS A 34 4.012 7.252 -1.651 1.00 0.00 C ATOM 346 O LYS A 34 4.244 6.573 -2.648 1.00 0.00 O ATOM 347 CB LYS A 34 3.517 9.717 -1.484 1.00 0.00 C ATOM 348 CG LYS A 34 2.464 10.824 -1.602 1.00 0.00 C ATOM 349 CD LYS A 34 3.139 12.191 -1.447 1.00 0.00 C ATOM 350 CE LYS A 34 2.106 13.318 -1.533 1.00 0.00 C ATOM 351 NZ LYS A 34 2.740 14.640 -1.384 1.00 0.00 N ATOM 0 H LYS A 34 2.406 7.946 0.295 1.00 0.00 H new ATOM 0 HA LYS A 34 2.416 8.301 -2.649 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.990 9.772 -0.504 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.299 9.882 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.962 10.762 -2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.699 10.696 -0.836 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.658 12.239 -0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.892 12.321 -2.225 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.588 13.267 -2.491 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.353 13.184 -0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.014 15.382 -1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.213 14.696 -0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.441 14.776 -2.140 1.00 0.00 H new ATOM 365 N GLY A 35 4.674 7.112 -0.495 1.00 0.00 N ATOM 366 CA GLY A 35 5.750 6.159 -0.273 1.00 0.00 C ATOM 367 C GLY A 35 5.244 4.720 -0.195 1.00 0.00 C ATOM 368 O GLY A 35 4.080 4.441 -0.484 1.00 0.00 O ATOM 0 H GLY A 35 4.465 7.677 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.478 6.242 -1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.269 6.410 0.652 1.00 0.00 H new ATOM 372 N CYS A 36 6.135 3.802 0.203 1.00 0.00 N ATOM 373 CA CYS A 36 5.850 2.377 0.230 1.00 0.00 C ATOM 374 C CYS A 36 4.668 2.061 1.141 1.00 0.00 C ATOM 375 O CYS A 36 4.657 2.471 2.297 1.00 0.00 O ATOM 376 CB CYS A 36 7.069 1.593 0.708 1.00 0.00 C ATOM 377 SG CYS A 36 6.879 -0.175 0.418 1.00 0.00 S ATOM 0 H CYS A 36 7.077 4.037 0.515 1.00 0.00 H new ATOM 0 HA CYS A 36 5.599 2.081 -0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.959 1.953 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.223 1.773 1.772 1.00 0.00 H new ATOM 0 HG CYS A 36 8.051 -0.734 0.365 1.00 0.00 H new ATOM 382 N TRP A 37 3.694 1.296 0.638 1.00 0.00 N ATOM 383 CA TRP A 37 2.565 0.832 1.401 1.00 0.00 C ATOM 384 C TRP A 37 3.000 -0.183 2.461 1.00 0.00 C ATOM 385 O TRP A 37 2.633 -0.048 3.626 1.00 0.00 O ATOM 386 CB TRP A 37 1.593 0.217 0.391 1.00 0.00 C ATOM 387 CG TRP A 37 0.650 1.133 -0.323 1.00 0.00 C ATOM 388 CD1 TRP A 37 0.097 2.233 0.213 1.00 0.00 C ATOM 389 CD2 TRP A 37 0.132 1.059 -1.684 1.00 0.00 C ATOM 390 NE1 TRP A 37 -0.739 2.846 -0.693 1.00 0.00 N ATOM 391 CE2 TRP A 37 -0.763 2.152 -1.887 1.00 0.00 C ATOM 392 CE3 TRP A 37 0.318 0.177 -2.768 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.449 2.347 -3.094 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.308 0.406 -4.007 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.218 1.465 -4.163 1.00 0.00 C ATOM 0 H TRP A 37 3.682 0.984 -0.333 1.00 0.00 H new ATOM 0 HA TRP A 37 2.089 1.647 1.947 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.181 -0.309 -0.361 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.999 -0.533 0.913 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.282 2.588 1.216 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -1.269 3.698 -0.508 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.952 -0.689 -2.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.146 3.165 -3.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.087 -0.238 -4.845 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -1.737 1.600 -5.100 1.00 0.00 H new ATOM 406 N LYS A 38 3.767 -1.199 2.053 1.00 0.00 N ATOM 407 CA LYS A 38 4.176 -2.304 2.910 1.00 0.00 C ATOM 408 C LYS A 38 5.060 -1.826 4.067 1.00 0.00 C ATOM 409 O LYS A 38 4.625 -1.823 5.216 1.00 0.00 O ATOM 410 CB LYS A 38 4.865 -3.387 2.061 1.00 0.00 C ATOM 411 CG LYS A 38 3.856 -4.460 1.645 1.00 0.00 C ATOM 412 CD LYS A 38 4.549 -5.594 0.881 1.00 0.00 C ATOM 413 CE LYS A 38 3.559 -6.725 0.588 1.00 0.00 C ATOM 414 NZ LYS A 38 4.227 -7.872 -0.053 1.00 0.00 N ATOM 0 H LYS A 38 4.124 -1.273 1.101 1.00 0.00 H new ATOM 0 HA LYS A 38 3.289 -2.741 3.369 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.311 -2.935 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.676 -3.842 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.360 -4.861 2.529 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.082 -4.015 1.020 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.962 -5.212 -0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.385 -5.977 1.466 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.089 -7.048 1.517 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.764 -6.356 -0.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.529 -8.621 -0.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.655 -7.567 -0.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.969 -8.238 0.577 1.00 0.00 H new ATOM 428 N CYS A 39 6.308 -1.451 3.765 1.00 0.00 N ATOM 429 CA CYS A 39 7.284 -1.077 4.794 1.00 0.00 C ATOM 430 C CYS A 39 7.018 0.315 5.380 1.00 0.00 C ATOM 431 O CYS A 39 7.394 0.560 6.524 1.00 0.00 O ATOM 432 CB CYS A 39 8.736 -1.177 4.303 1.00 0.00 C ATOM 433 SG CYS A 39 9.238 0.092 3.121 1.00 0.00 S ATOM 0 H CYS A 39 6.667 -1.398 2.812 1.00 0.00 H new ATOM 0 HA CYS A 39 7.151 -1.809 5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.399 -1.128 5.167 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.881 -2.155 3.845 1.00 0.00 H new ATOM 0 HG CYS A 39 8.505 0.003 2.051 1.00 0.00 H new ATOM 438 N GLY A 40 6.412 1.228 4.605 1.00 0.00 N ATOM 439 CA GLY A 40 6.130 2.588 5.049 1.00 0.00 C ATOM 440 C GLY A 40 7.103 3.599 4.440 1.00 0.00 C ATOM 441 O GLY A 40 6.693 4.698 4.073 1.00 0.00 O ATOM 0 H GLY A 40 6.106 1.036 3.651 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.110 2.855 4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.191 2.635 6.136 1.00 0.00 H new ATOM 445 N LYS A 41 8.391 3.237 4.351 1.00 0.00 N ATOM 446 CA LYS A 41 9.453 4.128 3.897 1.00 0.00 C ATOM 447 C LYS A 41 9.192 4.643 2.484 1.00 0.00 C ATOM 448 O LYS A 41 8.694 3.913 1.629 1.00 0.00 O ATOM 449 CB LYS A 41 10.822 3.446 3.969 1.00 0.00 C ATOM 450 CG LYS A 41 11.134 2.945 5.380 1.00 0.00 C ATOM 451 CD LYS A 41 12.619 2.585 5.508 1.00 0.00 C ATOM 452 CE LYS A 41 12.895 1.714 6.738 1.00 0.00 C ATOM 453 NZ LYS A 41 12.535 2.394 7.995 1.00 0.00 N ATOM 0 H LYS A 41 8.722 2.304 4.597 1.00 0.00 H new ATOM 0 HA LYS A 41 9.459 4.984 4.572 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.848 2.608 3.272 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.594 4.147 3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 41 10.876 3.712 6.110 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.522 2.072 5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.943 2.058 4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.209 3.499 5.571 1.00 0.00 H new ATOM 0 HE2 LYS A 41 12.332 0.784 6.656 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.951 1.446 6.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.801 1.795 8.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.040 3.301 8.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 11.510 2.566 8.015 1.00 0.00 H new ATOM 467 N GLU A 42 9.530 5.914 2.262 1.00 0.00 N ATOM 468 CA GLU A 42 9.285 6.618 1.012 1.00 0.00 C ATOM 469 C GLU A 42 10.540 6.638 0.144 1.00 0.00 C ATOM 470 O GLU A 42 11.521 5.953 0.433 1.00 0.00 O ATOM 471 CB GLU A 42 8.703 8.013 1.290 1.00 0.00 C ATOM 472 CG GLU A 42 9.670 8.960 2.008 1.00 0.00 C ATOM 473 CD GLU A 42 9.021 10.325 2.209 1.00 0.00 C ATOM 474 OE1 GLU A 42 8.977 11.083 1.215 1.00 0.00 O ATOM 475 OE2 GLU A 42 8.571 10.583 3.347 1.00 0.00 O ATOM 0 H GLU A 42 9.992 6.491 2.965 1.00 0.00 H new ATOM 0 HA GLU A 42 8.533 6.081 0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.403 8.465 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.801 7.906 1.893 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.953 8.539 2.973 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.585 9.067 1.425 1.00 0.00 H new ATOM 482 N GLY A 43 10.481 7.390 -0.960 1.00 0.00 N ATOM 483 CA GLY A 43 11.529 7.448 -1.968 1.00 0.00 C ATOM 484 C GLY A 43 11.284 6.356 -3.007 1.00 0.00 C ATOM 485 O GLY A 43 11.412 6.592 -4.206 1.00 0.00 O ATOM 0 H GLY A 43 9.682 7.986 -1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.537 8.427 -2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.506 7.313 -1.503 1.00 0.00 H new ATOM 489 N HIS A 44 10.908 5.169 -2.518 1.00 0.00 N ATOM 490 CA HIS A 44 10.515 4.002 -3.288 1.00 0.00 C ATOM 491 C HIS A 44 9.064 3.647 -2.944 1.00 0.00 C ATOM 492 O HIS A 44 8.607 3.920 -1.832 1.00 0.00 O ATOM 493 CB HIS A 44 11.471 2.846 -2.959 1.00 0.00 C ATOM 494 CG HIS A 44 11.374 2.362 -1.533 1.00 0.00 C ATOM 495 ND1 HIS A 44 12.243 2.748 -0.522 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.488 1.505 -0.932 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.861 2.106 0.599 1.00 0.00 C ATOM 498 NE2 HIS A 44 10.778 1.346 0.418 1.00 0.00 N ATOM 0 H HIS A 44 10.871 4.996 -1.514 1.00 0.00 H new ATOM 0 HA HIS A 44 10.574 4.202 -4.358 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.263 2.013 -3.630 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.494 3.166 -3.155 1.00 0.00 H new ATOM 0 HD1 HIS A 44 13.025 3.397 -0.611 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.671 1.017 -1.442 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.376 2.196 1.544 1.00 0.00 H new ATOM 506 N GLN A 45 8.346 3.032 -3.890 1.00 0.00 N ATOM 507 CA GLN A 45 6.989 2.529 -3.690 1.00 0.00 C ATOM 508 C GLN A 45 7.050 1.029 -3.403 1.00 0.00 C ATOM 509 O GLN A 45 8.119 0.438 -3.449 1.00 0.00 O ATOM 510 CB GLN A 45 6.143 2.850 -4.927 1.00 0.00 C ATOM 511 CG GLN A 45 5.771 4.337 -4.919 1.00 0.00 C ATOM 512 CD GLN A 45 5.170 4.801 -6.241 1.00 0.00 C ATOM 513 OE1 GLN A 45 5.524 5.867 -6.739 1.00 0.00 O ATOM 514 NE2 GLN A 45 4.265 4.011 -6.819 1.00 0.00 N ATOM 0 H GLN A 45 8.701 2.869 -4.832 1.00 0.00 H new ATOM 0 HA GLN A 45 6.518 3.013 -2.835 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.698 2.608 -5.833 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.241 2.238 -4.933 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.059 4.525 -4.115 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.660 4.929 -4.702 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.997 3.133 -6.375 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.841 4.285 -7.705 1.00 0.00 H new ATOM 523 N MET A 46 5.914 0.409 -3.075 1.00 0.00 N ATOM 524 CA MET A 46 5.843 -1.000 -2.710 1.00 0.00 C ATOM 525 C MET A 46 6.265 -1.903 -3.862 1.00 0.00 C ATOM 526 O MET A 46 7.043 -2.832 -3.655 1.00 0.00 O ATOM 527 CB MET A 46 4.468 -1.297 -2.106 1.00 0.00 C ATOM 528 CG MET A 46 4.278 -2.770 -1.734 1.00 0.00 C ATOM 529 SD MET A 46 3.837 -3.910 -3.078 1.00 0.00 S ATOM 530 CE MET A 46 2.209 -3.268 -3.543 1.00 0.00 C ATOM 0 H MET A 46 5.010 0.880 -3.056 1.00 0.00 H new ATOM 0 HA MET A 46 6.571 -1.229 -1.932 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.329 -0.683 -1.216 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.695 -1.006 -2.818 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.202 -3.126 -1.277 1.00 0.00 H new ATOM 0 HG3 MET A 46 3.502 -2.829 -0.971 1.00 0.00 H new ATOM 0 HE1 MET A 46 1.677 -4.017 -4.130 1.00 0.00 H new ATOM 0 HE2 MET A 46 1.638 -3.038 -2.643 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.331 -2.362 -4.136 1.00 0.00 H new ATOM 540 N LYS A 47 5.782 -1.607 -5.069 1.00 0.00 N ATOM 541 CA LYS A 47 6.184 -2.302 -6.286 1.00 0.00 C ATOM 542 C LYS A 47 7.713 -2.317 -6.428 1.00 0.00 C ATOM 543 O LYS A 47 8.292 -3.343 -6.780 1.00 0.00 O ATOM 544 CB LYS A 47 5.538 -1.621 -7.499 1.00 0.00 C ATOM 545 CG LYS A 47 4.003 -1.554 -7.435 1.00 0.00 C ATOM 546 CD LYS A 47 3.309 -2.912 -7.240 1.00 0.00 C ATOM 547 CE LYS A 47 3.679 -3.965 -8.295 1.00 0.00 C ATOM 548 NZ LYS A 47 3.311 -3.543 -9.656 1.00 0.00 N ATOM 0 H LYS A 47 5.094 -0.871 -5.228 1.00 0.00 H new ATOM 0 HA LYS A 47 5.845 -3.336 -6.231 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.932 -0.609 -7.587 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.831 -2.157 -8.402 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.715 -0.893 -6.617 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.634 -1.101 -8.355 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.562 -3.298 -6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.230 -2.761 -7.256 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.751 -4.157 -8.254 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.178 -4.904 -8.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.580 -4.285 -10.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.284 -3.385 -9.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.809 -2.661 -9.893 1.00 0.00 H new ATOM 562 N ASP A 48 8.359 -1.180 -6.138 1.00 0.00 N ATOM 563 CA ASP A 48 9.801 -0.990 -6.222 1.00 0.00 C ATOM 564 C ASP A 48 10.547 -1.725 -5.104 1.00 0.00 C ATOM 565 O ASP A 48 11.566 -2.371 -5.346 1.00 0.00 O ATOM 566 CB ASP A 48 10.121 0.506 -6.082 1.00 0.00 C ATOM 567 CG ASP A 48 9.366 1.420 -7.037 1.00 0.00 C ATOM 568 OD1 ASP A 48 9.018 0.953 -8.143 1.00 0.00 O ATOM 569 OD2 ASP A 48 9.150 2.583 -6.632 1.00 0.00 O ATOM 0 H ASP A 48 7.868 -0.341 -5.828 1.00 0.00 H new ATOM 0 HA ASP A 48 10.123 -1.388 -7.184 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.902 0.814 -5.060 1.00 0.00 H new ATOM 0 HB3 ASP A 48 11.191 0.649 -6.236 1.00 0.00 H new ATOM 574 N CYS A 49 10.035 -1.570 -3.878 1.00 0.00 N ATOM 575 CA CYS A 49 10.578 -2.034 -2.613 1.00 0.00 C ATOM 576 C CYS A 49 11.161 -3.444 -2.641 1.00 0.00 C ATOM 577 O CYS A 49 10.597 -4.351 -3.249 1.00 0.00 O ATOM 578 CB CYS A 49 9.516 -1.933 -1.520 1.00 0.00 C ATOM 579 SG CYS A 49 10.227 -1.859 0.134 1.00 0.00 S ATOM 0 H CYS A 49 9.155 -1.073 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 49 11.419 -1.375 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 49 8.908 -1.044 -1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.849 -2.793 -1.586 1.00 0.00 H new ATOM 0 HG CYS A 49 10.441 -0.619 0.459 1.00 0.00 H new ATOM 584 N THR A 50 12.284 -3.604 -1.933 1.00 0.00 N ATOM 585 CA THR A 50 13.022 -4.853 -1.782 1.00 0.00 C ATOM 586 C THR A 50 13.227 -5.227 -0.309 1.00 0.00 C ATOM 587 O THR A 50 13.809 -6.276 -0.038 1.00 0.00 O ATOM 588 CB THR A 50 14.377 -4.723 -2.494 1.00 0.00 C ATOM 589 OG1 THR A 50 15.146 -3.692 -1.909 1.00 0.00 O ATOM 590 CG2 THR A 50 14.191 -4.424 -3.982 1.00 0.00 C ATOM 0 H THR A 50 12.718 -2.831 -1.430 1.00 0.00 H new ATOM 0 HA THR A 50 12.437 -5.654 -2.234 1.00 0.00 H new ATOM 0 HB THR A 50 14.897 -5.675 -2.386 1.00 0.00 H new ATOM 0 HG1 THR A 50 16.007 -3.623 -2.372 1.00 0.00 H new ATOM 0 HG21 THR A 50 15.167 -4.337 -4.460 1.00 0.00 H new ATOM 0 HG22 THR A 50 13.629 -5.233 -4.448 1.00 0.00 H new ATOM 0 HG23 THR A 50 13.645 -3.488 -4.100 1.00 0.00 H new ATOM 598 N GLU A 51 12.767 -4.384 0.629 1.00 0.00 N ATOM 599 CA GLU A 51 12.968 -4.532 2.067 1.00 0.00 C ATOM 600 C GLU A 51 12.550 -5.926 2.543 1.00 0.00 C ATOM 601 O GLU A 51 13.399 -6.781 2.786 1.00 0.00 O ATOM 602 CB GLU A 51 12.209 -3.428 2.819 1.00 0.00 C ATOM 603 CG GLU A 51 12.823 -2.053 2.544 1.00 0.00 C ATOM 604 CD GLU A 51 12.319 -0.961 3.477 1.00 0.00 C ATOM 605 OE1 GLU A 51 11.892 -1.295 4.601 1.00 0.00 O ATOM 606 OE2 GLU A 51 12.383 0.207 3.042 1.00 0.00 O ATOM 0 H GLU A 51 12.226 -3.553 0.391 1.00 0.00 H new ATOM 0 HA GLU A 51 14.031 -4.426 2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.162 -3.430 2.515 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.230 -3.632 3.890 1.00 0.00 H new ATOM 0 HG2 GLU A 51 13.907 -2.124 2.634 1.00 0.00 H new ATOM 0 HG3 GLU A 51 12.607 -1.768 1.514 1.00 0.00 H new