USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 456 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 25 TYR OH : rot 30:sc= -0.132 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -131:sc= 2.31 (180deg=0.707) USER MOD Set 2.1: A 22 ASN : amide:sc= 0.704 K(o=1.5,f=-1.2) USER MOD Set 2.2: A 23 SER OG : rot -34:sc= 0.776 USER MOD Single : A 1 ARG N :NH3+ -149:sc= 1.29 (180deg=1.22) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.00061) USER MOD Single : A 6 HIS : no HD1:sc= -2.81 K(o=-2.8,f=-1.7) USER MOD Single : A 7 GLN : amide:sc= 1.18 K(o=1.2,f=-0.2) USER MOD Single : A 8 SER OG : rot 57:sc= 0.347 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.316 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 1.34 (180deg=1.26) USER MOD Single : A 16 SER OG : rot 17:sc= 1.21 USER MOD Single : A 26 LYS NZ :NH3+ 173:sc= -0.106 (180deg=-0.359) USER MOD Single : A 28 TYR OH : rot 61:sc= 0.00897 USER MOD Single : A 32 HIS : no HD1:sc= -0.361 X(o=-0.36,f=-0.36) USER MOD Single : A 35 THR OG1 : rot 11:sc= 1.16 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc=-0.00269 X(o=-0.0027,f=0) USER MOD Single : A 56 GLN : amide:sc= -1.51 K(o=-1.5,f=-0.92) USER MOD Single : A 57 SER OG : rot 180:sc= 0.182 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 1.16 K(o=1.2,f=-12!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.209 4.888 12.092 1.00 0.56 N ATOM 2 CA ARG A 1 -3.461 5.530 10.992 1.00 0.44 C ATOM 3 C ARG A 1 -4.400 5.675 9.795 1.00 0.36 C ATOM 4 O ARG A 1 -5.448 5.035 9.820 1.00 0.54 O ATOM 5 CB ARG A 1 -2.244 4.659 10.653 1.00 0.61 C ATOM 6 CG ARG A 1 -1.278 5.176 9.583 1.00 1.21 C ATOM 7 CD ARG A 1 -0.561 6.473 9.991 1.00 0.74 C ATOM 8 NE ARG A 1 0.872 6.260 10.249 1.00 1.02 N ATOM 9 CZ ARG A 1 1.631 6.788 11.223 1.00 2.31 C ATOM 10 NH1 ARG A 1 1.113 7.624 12.130 1.00 3.39 N ATOM 11 NH2 ARG A 1 2.923 6.466 11.288 1.00 2.66 N ATOM 0 H1 ARG A 1 -3.844 5.228 13.005 1.00 0.56 H new ATOM 0 H2 ARG A 1 -5.218 5.127 12.012 1.00 0.56 H new ATOM 0 H3 ARG A 1 -4.092 3.856 12.035 1.00 0.56 H new ATOM 0 HA ARG A 1 -3.103 6.520 11.275 1.00 0.44 H new ATOM 0 HB2 ARG A 1 -1.677 4.503 11.571 1.00 0.61 H new ATOM 0 HB3 ARG A 1 -2.608 3.683 10.333 1.00 0.61 H new ATOM 0 HG2 ARG A 1 -0.534 4.408 9.373 1.00 1.21 H new ATOM 0 HG3 ARG A 1 -1.829 5.348 8.658 1.00 1.21 H new ATOM 0 HD2 ARG A 1 -0.680 7.215 9.202 1.00 0.74 H new ATOM 0 HD3 ARG A 1 -1.033 6.881 10.885 1.00 0.74 H new ATOM 0 HE ARG A 1 1.351 5.630 9.605 1.00 1.02 H new ATOM 0 HH11 ARG A 1 0.124 7.871 12.090 1.00 3.39 H new ATOM 0 HH12 ARG A 1 1.707 8.014 12.862 1.00 3.39 H new ATOM 0 HH21 ARG A 1 3.324 5.826 10.603 1.00 2.66 H new ATOM 0 HH22 ARG A 1 3.510 6.860 12.023 1.00 2.66 H new ATOM 25 N ILE A 2 -4.062 6.497 8.792 1.00 0.29 N ATOM 26 CA ILE A 2 -4.840 6.657 7.565 1.00 0.33 C ATOM 27 C ILE A 2 -3.943 6.268 6.388 1.00 0.42 C ATOM 28 O ILE A 2 -2.783 6.676 6.357 1.00 0.55 O ATOM 29 CB ILE A 2 -5.367 8.102 7.425 1.00 0.51 C ATOM 30 CG1 ILE A 2 -6.010 8.660 8.710 1.00 0.75 C ATOM 31 CG2 ILE A 2 -6.372 8.192 6.266 1.00 0.56 C ATOM 32 CD1 ILE A 2 -7.304 7.954 9.129 1.00 1.16 C ATOM 0 H ILE A 2 -3.224 7.078 8.815 1.00 0.29 H new ATOM 0 HA ILE A 2 -5.718 6.011 7.588 1.00 0.33 H new ATOM 0 HB ILE A 2 -4.492 8.719 7.221 1.00 0.51 H new ATOM 0 HG12 ILE A 2 -5.289 8.585 9.524 1.00 0.75 H new ATOM 0 HG13 ILE A 2 -6.219 9.720 8.566 1.00 0.75 H new ATOM 0 HG21 ILE A 2 -6.736 9.216 6.178 1.00 0.56 H new ATOM 0 HG22 ILE A 2 -5.883 7.900 5.337 1.00 0.56 H new ATOM 0 HG23 ILE A 2 -7.211 7.524 6.460 1.00 0.56 H new ATOM 0 HD11 ILE A 2 -7.688 8.410 10.042 1.00 1.16 H new ATOM 0 HD12 ILE A 2 -8.045 8.051 8.335 1.00 1.16 H new ATOM 0 HD13 ILE A 2 -7.101 6.898 9.308 1.00 1.16 H new ATOM 44 N CYS A 3 -4.464 5.483 5.440 1.00 0.47 N ATOM 45 CA CYS A 3 -3.731 4.987 4.278 1.00 0.60 C ATOM 46 C CYS A 3 -4.631 5.083 3.048 1.00 0.52 C ATOM 47 O CYS A 3 -5.857 5.028 3.166 1.00 0.60 O ATOM 48 CB CYS A 3 -3.313 3.525 4.490 1.00 0.74 C ATOM 49 SG CYS A 3 -2.069 3.213 5.768 1.00 1.37 S ATOM 0 H CYS A 3 -5.434 5.168 5.463 1.00 0.47 H new ATOM 0 HA CYS A 3 -2.834 5.590 4.138 1.00 0.60 H new ATOM 0 HB2 CYS A 3 -4.205 2.948 4.735 1.00 0.74 H new ATOM 0 HB3 CYS A 3 -2.933 3.139 3.544 1.00 0.74 H new ATOM 54 N TYR A 4 -4.033 5.206 1.860 1.00 0.48 N ATOM 55 CA TYR A 4 -4.755 5.102 0.601 1.00 0.52 C ATOM 56 C TYR A 4 -5.132 3.639 0.349 1.00 0.46 C ATOM 57 O TYR A 4 -4.428 2.736 0.801 1.00 0.50 O ATOM 58 CB TYR A 4 -3.906 5.664 -0.544 1.00 0.75 C ATOM 59 CG TYR A 4 -3.805 7.173 -0.579 1.00 0.78 C ATOM 60 CD1 TYR A 4 -4.917 7.931 -0.989 1.00 1.37 C ATOM 61 CD2 TYR A 4 -2.580 7.817 -0.317 1.00 2.24 C ATOM 62 CE1 TYR A 4 -4.827 9.329 -1.077 1.00 1.43 C ATOM 63 CE2 TYR A 4 -2.473 9.208 -0.492 1.00 2.33 C ATOM 64 CZ TYR A 4 -3.603 9.971 -0.824 1.00 1.09 C ATOM 65 OH TYR A 4 -3.516 11.323 -0.952 1.00 1.32 O ATOM 0 H TYR A 4 -3.034 5.380 1.750 1.00 0.48 H new ATOM 0 HA TYR A 4 -5.671 5.691 0.654 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -2.901 5.249 -0.470 1.00 0.75 H new ATOM 0 HB3 TYR A 4 -4.324 5.320 -1.490 1.00 0.75 H new ATOM 0 HD1 TYR A 4 -5.844 7.435 -1.237 1.00 1.37 H new ATOM 0 HD2 TYR A 4 -1.727 7.245 0.017 1.00 2.24 H new ATOM 0 HE1 TYR A 4 -5.698 9.911 -1.339 1.00 1.43 H new ATOM 0 HE2 TYR A 4 -1.515 9.692 -0.370 1.00 2.33 H new ATOM 0 HH TYR A 4 -2.604 11.613 -0.742 1.00 1.32 H new ATOM 75 N ASN A 5 -6.230 3.405 -0.383 1.00 0.51 N ATOM 76 CA ASN A 5 -6.681 2.054 -0.737 1.00 0.51 C ATOM 77 C ASN A 5 -7.349 2.001 -2.117 1.00 0.56 C ATOM 78 O ASN A 5 -8.182 1.137 -2.365 1.00 0.85 O ATOM 79 CB ASN A 5 -7.580 1.462 0.363 1.00 0.55 C ATOM 80 CG ASN A 5 -8.994 2.043 0.418 1.00 0.75 C ATOM 81 OD1 ASN A 5 -9.975 1.322 0.293 1.00 1.91 O ATOM 82 ND2 ASN A 5 -9.125 3.341 0.674 1.00 1.72 N ATOM 0 H ASN A 5 -6.829 4.147 -0.745 1.00 0.51 H new ATOM 0 HA ASN A 5 -5.792 1.428 -0.807 1.00 0.51 H new ATOM 0 HB2 ASN A 5 -7.651 0.385 0.214 1.00 0.55 H new ATOM 0 HB3 ASN A 5 -7.100 1.619 1.329 1.00 0.55 H new ATOM 0 HD21 ASN A 5 -10.054 3.751 0.769 1.00 1.72 H new ATOM 0 HD22 ASN A 5 -8.296 3.927 0.775 1.00 1.72 H new ATOM 89 N HIS A 6 -6.972 2.906 -3.028 1.00 0.54 N ATOM 90 CA HIS A 6 -7.475 2.894 -4.405 1.00 0.59 C ATOM 91 C HIS A 6 -6.782 1.806 -5.235 1.00 0.63 C ATOM 92 O HIS A 6 -5.610 1.515 -4.998 1.00 0.82 O ATOM 93 CB HIS A 6 -7.393 4.284 -5.070 1.00 0.76 C ATOM 94 CG HIS A 6 -6.100 5.076 -4.959 1.00 0.84 C ATOM 95 ND1 HIS A 6 -5.380 5.645 -6.005 1.00 1.86 N ATOM 96 CD2 HIS A 6 -5.640 5.650 -3.806 1.00 0.94 C ATOM 97 CE1 HIS A 6 -4.455 6.481 -5.477 1.00 1.43 C ATOM 98 NE2 HIS A 6 -4.598 6.488 -4.138 1.00 0.68 N ATOM 0 H HIS A 6 -6.315 3.661 -2.833 1.00 0.54 H new ATOM 0 HA HIS A 6 -8.535 2.644 -4.364 1.00 0.59 H new ATOM 0 HB2 HIS A 6 -7.611 4.156 -6.130 1.00 0.76 H new ATOM 0 HB3 HIS A 6 -8.192 4.897 -4.652 1.00 0.76 H new ATOM 0 HD2 HIS A 6 -6.025 5.477 -2.812 1.00 0.94 H new ATOM 0 HE1 HIS A 6 -3.725 7.047 -6.036 1.00 1.43 H new ATOM 0 HE2 HIS A 6 -4.031 7.023 -3.481 1.00 0.68 H new ATOM 107 N GLN A 7 -7.488 1.244 -6.221 1.00 0.66 N ATOM 108 CA GLN A 7 -6.951 0.342 -7.239 1.00 0.71 C ATOM 109 C GLN A 7 -6.809 1.146 -8.538 1.00 0.84 C ATOM 110 O GLN A 7 -7.359 2.245 -8.656 1.00 1.28 O ATOM 111 CB GLN A 7 -7.891 -0.871 -7.396 1.00 1.07 C ATOM 112 CG GLN A 7 -7.434 -1.962 -8.388 1.00 1.87 C ATOM 113 CD GLN A 7 -8.435 -3.114 -8.476 1.00 2.30 C ATOM 114 OE1 GLN A 7 -9.328 -3.092 -9.317 1.00 2.98 O ATOM 115 NE2 GLN A 7 -8.312 -4.133 -7.633 1.00 2.87 N ATOM 0 H GLN A 7 -8.488 1.413 -6.334 1.00 0.66 H new ATOM 0 HA GLN A 7 -5.973 -0.050 -6.960 1.00 0.71 H new ATOM 0 HB2 GLN A 7 -8.023 -1.331 -6.417 1.00 1.07 H new ATOM 0 HB3 GLN A 7 -8.869 -0.508 -7.712 1.00 1.07 H new ATOM 0 HG2 GLN A 7 -7.302 -1.521 -9.376 1.00 1.87 H new ATOM 0 HG3 GLN A 7 -6.463 -2.349 -8.079 1.00 1.87 H new ATOM 0 HE21 GLN A 7 -7.563 -4.134 -6.940 1.00 2.87 H new ATOM 0 HE22 GLN A 7 -8.966 -4.914 -7.678 1.00 2.87 H new ATOM 124 N SER A 8 -6.055 0.624 -9.507 1.00 0.77 N ATOM 125 CA SER A 8 -5.924 1.219 -10.829 1.00 1.03 C ATOM 126 C SER A 8 -7.267 1.183 -11.554 1.00 1.66 C ATOM 127 O SER A 8 -7.532 0.259 -12.326 1.00 2.28 O ATOM 128 CB SER A 8 -4.900 0.469 -11.669 1.00 1.05 C ATOM 129 OG SER A 8 -5.065 -0.904 -11.389 1.00 1.84 O ATOM 0 H SER A 8 -5.514 -0.233 -9.390 1.00 0.77 H new ATOM 0 HA SER A 8 -5.593 2.249 -10.697 1.00 1.03 H new ATOM 0 HB2 SER A 8 -5.051 0.667 -12.730 1.00 1.05 H new ATOM 0 HB3 SER A 8 -3.888 0.794 -11.425 1.00 1.05 H new ATOM 0 HG SER A 8 -5.991 -1.167 -11.574 1.00 1.84 H new ATOM 135 N THR A 9 -8.127 2.158 -11.293 1.00 2.03 N ATOM 136 CA THR A 9 -9.444 2.220 -11.908 1.00 2.66 C ATOM 137 C THR A 9 -9.914 3.668 -11.978 1.00 1.85 C ATOM 138 O THR A 9 -10.404 4.107 -13.015 1.00 2.67 O ATOM 139 CB THR A 9 -10.428 1.330 -11.122 1.00 3.84 C ATOM 140 OG1 THR A 9 -9.857 0.061 -10.877 1.00 4.62 O ATOM 141 CG2 THR A 9 -11.740 1.114 -11.882 1.00 5.26 C ATOM 0 H THR A 9 -7.931 2.926 -10.651 1.00 2.03 H new ATOM 0 HA THR A 9 -9.397 1.840 -12.928 1.00 2.66 H new ATOM 0 HB THR A 9 -10.636 1.849 -10.187 1.00 3.84 H new ATOM 0 HG1 THR A 9 -10.492 -0.492 -10.376 1.00 4.62 H new ATOM 0 HG21 THR A 9 -12.403 0.482 -11.291 1.00 5.26 H new ATOM 0 HG22 THR A 9 -12.220 2.076 -12.060 1.00 5.26 H new ATOM 0 HG23 THR A 9 -11.532 0.630 -12.836 1.00 5.26 H new ATOM 149 N THR A 10 -9.775 4.397 -10.868 1.00 1.24 N ATOM 150 CA THR A 10 -10.532 5.620 -10.622 1.00 1.52 C ATOM 151 C THR A 10 -9.874 6.456 -9.517 1.00 1.23 C ATOM 152 O THR A 10 -8.825 6.085 -8.988 1.00 0.97 O ATOM 153 CB THR A 10 -11.998 5.260 -10.273 1.00 2.63 C ATOM 154 OG1 THR A 10 -12.079 4.009 -9.617 1.00 2.99 O ATOM 155 CG2 THR A 10 -12.896 5.220 -11.512 1.00 3.52 C ATOM 0 H THR A 10 -9.132 4.153 -10.115 1.00 1.24 H new ATOM 0 HA THR A 10 -10.534 6.231 -11.525 1.00 1.52 H new ATOM 0 HB THR A 10 -12.350 6.049 -9.608 1.00 2.63 H new ATOM 0 HG1 THR A 10 -13.015 3.809 -9.408 1.00 2.99 H new ATOM 0 HG21 THR A 10 -13.913 4.963 -11.216 1.00 3.52 H new ATOM 0 HG22 THR A 10 -12.894 6.197 -11.994 1.00 3.52 H new ATOM 0 HG23 THR A 10 -12.521 4.471 -12.209 1.00 3.52 H new ATOM 163 N ARG A 11 -10.508 7.593 -9.201 1.00 1.76 N ATOM 164 CA ARG A 11 -10.108 8.564 -8.192 1.00 2.01 C ATOM 165 C ARG A 11 -9.680 7.910 -6.871 1.00 1.63 C ATOM 166 O ARG A 11 -10.186 6.860 -6.479 1.00 1.53 O ATOM 167 CB ARG A 11 -11.271 9.548 -7.968 1.00 2.73 C ATOM 168 CG ARG A 11 -10.847 10.797 -7.182 1.00 3.27 C ATOM 169 CD ARG A 11 -12.022 11.766 -7.009 1.00 3.63 C ATOM 170 NE ARG A 11 -11.558 13.043 -6.440 1.00 5.00 N ATOM 171 CZ ARG A 11 -12.343 13.994 -5.905 1.00 5.76 C ATOM 172 NH1 ARG A 11 -13.664 13.806 -5.819 1.00 5.65 N ATOM 173 NH2 ARG A 11 -11.796 15.132 -5.459 1.00 7.21 N ATOM 0 H ARG A 11 -11.367 7.870 -9.677 1.00 1.76 H new ATOM 0 HA ARG A 11 -9.229 9.095 -8.558 1.00 2.01 H new ATOM 0 HB2 ARG A 11 -11.676 9.851 -8.933 1.00 2.73 H new ATOM 0 HB3 ARG A 11 -12.073 9.041 -7.431 1.00 2.73 H new ATOM 0 HG2 ARG A 11 -10.467 10.503 -6.204 1.00 3.27 H new ATOM 0 HG3 ARG A 11 -10.032 11.299 -7.703 1.00 3.27 H new ATOM 0 HD2 ARG A 11 -12.500 11.943 -7.972 1.00 3.63 H new ATOM 0 HD3 ARG A 11 -12.774 11.322 -6.357 1.00 3.63 H new ATOM 0 HE ARG A 11 -10.554 13.221 -6.453 1.00 5.00 H new ATOM 0 HH11 ARG A 11 -14.079 12.939 -6.160 1.00 5.65 H new ATOM 0 HH12 ARG A 11 -14.257 14.530 -5.412 1.00 5.65 H new ATOM 0 HH21 ARG A 11 -10.788 15.274 -5.526 1.00 7.21 H new ATOM 0 HH22 ARG A 11 -12.387 15.857 -5.052 1.00 7.21 H new ATOM 187 N ALA A 12 -8.735 8.558 -6.184 1.00 1.63 N ATOM 188 CA ALA A 12 -8.184 8.083 -4.928 1.00 1.42 C ATOM 189 C ALA A 12 -9.234 7.978 -3.821 1.00 1.15 C ATOM 190 O ALA A 12 -10.167 8.776 -3.756 1.00 1.29 O ATOM 191 CB ALA A 12 -7.039 8.995 -4.494 1.00 1.71 C ATOM 0 H ALA A 12 -8.330 9.441 -6.496 1.00 1.63 H new ATOM 0 HA ALA A 12 -7.811 7.073 -5.096 1.00 1.42 H new ATOM 0 HB1 ALA A 12 -6.626 8.637 -3.551 1.00 1.71 H new ATOM 0 HB2 ALA A 12 -6.260 8.989 -5.256 1.00 1.71 H new ATOM 0 HB3 ALA A 12 -7.412 10.011 -4.365 1.00 1.71 H new ATOM 197 N THR A 13 -9.029 7.006 -2.930 1.00 0.99 N ATOM 198 CA THR A 13 -9.845 6.720 -1.766 1.00 0.81 C ATOM 199 C THR A 13 -8.896 6.337 -0.624 1.00 0.70 C ATOM 200 O THR A 13 -7.842 5.733 -0.864 1.00 0.76 O ATOM 201 CB THR A 13 -10.819 5.579 -2.103 1.00 0.95 C ATOM 202 OG1 THR A 13 -10.119 4.509 -2.714 1.00 1.12 O ATOM 203 CG2 THR A 13 -11.920 6.051 -3.062 1.00 1.13 C ATOM 0 H THR A 13 -8.241 6.364 -3.014 1.00 0.99 H new ATOM 0 HA THR A 13 -10.440 7.582 -1.465 1.00 0.81 H new ATOM 0 HB THR A 13 -11.276 5.250 -1.170 1.00 0.95 H new ATOM 0 HG1 THR A 13 -10.746 3.786 -2.924 1.00 1.12 H new ATOM 0 HG21 THR A 13 -12.592 5.221 -3.281 1.00 1.13 H new ATOM 0 HG22 THR A 13 -12.483 6.862 -2.599 1.00 1.13 H new ATOM 0 HG23 THR A 13 -11.468 6.406 -3.988 1.00 1.13 H new ATOM 211 N THR A 14 -9.245 6.717 0.610 1.00 0.67 N ATOM 212 CA THR A 14 -8.451 6.483 1.811 1.00 0.64 C ATOM 213 C THR A 14 -9.293 5.746 2.843 1.00 0.60 C ATOM 214 O THR A 14 -10.497 5.980 2.914 1.00 0.83 O ATOM 215 CB THR A 14 -7.961 7.812 2.396 1.00 0.87 C ATOM 216 OG1 THR A 14 -9.040 8.712 2.565 1.00 1.00 O ATOM 217 CG2 THR A 14 -6.936 8.478 1.480 1.00 0.96 C ATOM 0 H THR A 14 -10.116 7.211 0.801 1.00 0.67 H new ATOM 0 HA THR A 14 -7.584 5.877 1.548 1.00 0.64 H new ATOM 0 HB THR A 14 -7.502 7.584 3.358 1.00 0.87 H new ATOM 0 HG1 THR A 14 -8.708 9.554 2.941 1.00 1.00 H new ATOM 0 HG21 THR A 14 -6.608 9.418 1.923 1.00 0.96 H new ATOM 0 HG22 THR A 14 -6.078 7.818 1.354 1.00 0.96 H new ATOM 0 HG23 THR A 14 -7.389 8.674 0.508 1.00 0.96 H new ATOM 225 N LYS A 15 -8.652 4.900 3.652 1.00 0.53 N ATOM 226 CA LYS A 15 -9.264 4.228 4.779 1.00 0.50 C ATOM 227 C LYS A 15 -8.361 4.412 5.990 1.00 0.43 C ATOM 228 O LYS A 15 -7.179 4.727 5.841 1.00 0.44 O ATOM 229 CB LYS A 15 -9.452 2.739 4.474 1.00 0.66 C ATOM 230 CG LYS A 15 -8.136 1.988 4.204 1.00 2.95 C ATOM 231 CD LYS A 15 -8.367 0.517 3.813 1.00 3.52 C ATOM 232 CE LYS A 15 -9.041 -0.358 4.886 1.00 3.81 C ATOM 233 NZ LYS A 15 -8.301 -0.414 6.168 1.00 5.12 N ATOM 0 H LYS A 15 -7.667 4.663 3.530 1.00 0.53 H new ATOM 0 HA LYS A 15 -10.247 4.654 4.979 1.00 0.50 H new ATOM 0 HB2 LYS A 15 -9.963 2.268 5.314 1.00 0.66 H new ATOM 0 HB3 LYS A 15 -10.103 2.635 3.606 1.00 0.66 H new ATOM 0 HG2 LYS A 15 -7.591 2.492 3.406 1.00 2.95 H new ATOM 0 HG3 LYS A 15 -7.508 2.030 5.094 1.00 2.95 H new ATOM 0 HD2 LYS A 15 -8.979 0.491 2.911 1.00 3.52 H new ATOM 0 HD3 LYS A 15 -7.405 0.072 3.558 1.00 3.52 H new ATOM 0 HE2 LYS A 15 -10.045 0.023 5.074 1.00 3.81 H new ATOM 0 HE3 LYS A 15 -9.152 -1.370 4.498 1.00 3.81 H new ATOM 0 HZ1 LYS A 15 -8.787 -1.060 6.822 1.00 5.12 H new ATOM 0 HZ2 LYS A 15 -7.335 -0.758 5.996 1.00 5.12 H new ATOM 0 HZ3 LYS A 15 -8.261 0.537 6.587 1.00 5.12 H new ATOM 247 N SER A 16 -8.903 4.160 7.181 1.00 0.46 N ATOM 248 CA SER A 16 -8.077 4.023 8.367 1.00 0.41 C ATOM 249 C SER A 16 -7.479 2.617 8.412 1.00 0.46 C ATOM 250 O SER A 16 -7.965 1.708 7.732 1.00 0.75 O ATOM 251 CB SER A 16 -8.857 4.371 9.638 1.00 0.65 C ATOM 252 OG SER A 16 -7.963 4.523 10.726 1.00 0.70 O ATOM 0 H SER A 16 -9.904 4.048 7.344 1.00 0.46 H new ATOM 0 HA SER A 16 -7.256 4.738 8.316 1.00 0.41 H new ATOM 0 HB2 SER A 16 -9.421 5.292 9.488 1.00 0.65 H new ATOM 0 HB3 SER A 16 -9.581 3.586 9.858 1.00 0.65 H new ATOM 0 HG SER A 16 -7.051 4.641 10.386 1.00 0.70 H new ATOM 258 N CYS A 17 -6.424 2.442 9.207 1.00 0.39 N ATOM 259 CA CYS A 17 -5.894 1.144 9.590 1.00 0.81 C ATOM 260 C CYS A 17 -5.154 1.269 10.917 1.00 0.59 C ATOM 261 O CYS A 17 -4.784 2.376 11.325 1.00 0.47 O ATOM 262 CB CYS A 17 -5.017 0.527 8.511 1.00 1.38 C ATOM 263 SG CYS A 17 -5.650 -1.065 7.912 1.00 2.89 S ATOM 0 H CYS A 17 -5.905 3.222 9.610 1.00 0.39 H new ATOM 0 HA CYS A 17 -6.733 0.459 9.713 1.00 0.81 H new ATOM 0 HB2 CYS A 17 -4.939 1.220 7.673 1.00 1.38 H new ATOM 0 HB3 CYS A 17 -4.010 0.387 8.904 1.00 1.38 H new ATOM 268 N GLU A 20 -4.950 0.130 11.569 1.00 0.68 N ATOM 269 CA GLU A 20 -4.244 -0.035 12.824 1.00 0.66 C ATOM 270 C GLU A 20 -2.737 0.181 12.652 1.00 0.50 C ATOM 271 O GLU A 20 -2.121 0.853 13.480 1.00 0.58 O ATOM 272 CB GLU A 20 -4.580 -1.413 13.423 1.00 0.89 C ATOM 273 CG GLU A 20 -4.596 -2.595 12.435 1.00 1.04 C ATOM 274 CD GLU A 20 -5.982 -2.838 11.850 1.00 2.22 C ATOM 275 OE1 GLU A 20 -6.339 -2.068 10.928 1.00 3.48 O ATOM 276 OE2 GLU A 20 -6.667 -3.753 12.349 1.00 2.74 O ATOM 0 H GLU A 20 -5.298 -0.758 11.207 1.00 0.68 H new ATOM 0 HA GLU A 20 -4.576 0.729 13.527 1.00 0.66 H new ATOM 0 HB2 GLU A 20 -3.856 -1.632 14.208 1.00 0.89 H new ATOM 0 HB3 GLU A 20 -5.558 -1.351 13.900 1.00 0.89 H new ATOM 0 HG2 GLU A 20 -3.891 -2.400 11.627 1.00 1.04 H new ATOM 0 HG3 GLU A 20 -4.255 -3.497 12.944 1.00 1.04 H new ATOM 283 N GLU A 21 -2.145 -0.376 11.589 1.00 0.45 N ATOM 284 CA GLU A 21 -0.710 -0.284 11.352 1.00 0.40 C ATOM 285 C GLU A 21 -0.249 1.169 11.272 1.00 0.41 C ATOM 286 O GLU A 21 -1.017 2.062 10.925 1.00 0.52 O ATOM 287 CB GLU A 21 -0.332 -0.959 10.033 1.00 0.56 C ATOM 288 CG GLU A 21 -0.462 -2.485 10.078 1.00 0.79 C ATOM 289 CD GLU A 21 0.913 -3.111 10.279 1.00 2.05 C ATOM 290 OE1 GLU A 21 1.402 -3.017 11.425 1.00 3.23 O ATOM 291 OE2 GLU A 21 1.483 -3.586 9.271 1.00 3.05 O ATOM 0 H GLU A 21 -2.650 -0.900 10.874 1.00 0.45 H new ATOM 0 HA GLU A 21 -0.224 -0.783 12.191 1.00 0.40 H new ATOM 0 HB2 GLU A 21 -0.968 -0.570 9.238 1.00 0.56 H new ATOM 0 HB3 GLU A 21 0.695 -0.695 9.778 1.00 0.56 H new ATOM 0 HG2 GLU A 21 -1.128 -2.779 10.889 1.00 0.79 H new ATOM 0 HG3 GLU A 21 -0.906 -2.849 9.152 1.00 0.79 H new ATOM 298 N ASN A 22 1.043 1.386 11.513 1.00 0.43 N ATOM 299 CA ASN A 22 1.669 2.684 11.296 1.00 0.50 C ATOM 300 C ASN A 22 1.953 2.908 9.807 1.00 0.51 C ATOM 301 O ASN A 22 2.018 4.051 9.361 1.00 0.65 O ATOM 302 CB ASN A 22 2.957 2.824 12.115 1.00 0.69 C ATOM 303 CG ASN A 22 4.114 2.051 11.492 1.00 1.90 C ATOM 304 OD1 ASN A 22 4.796 2.553 10.601 1.00 3.06 O ATOM 305 ND2 ASN A 22 4.330 0.814 11.923 1.00 3.28 N ATOM 0 H ASN A 22 1.680 0.670 11.862 1.00 0.43 H new ATOM 0 HA ASN A 22 0.970 3.449 11.634 1.00 0.50 H new ATOM 0 HB2 ASN A 22 3.225 3.878 12.193 1.00 0.69 H new ATOM 0 HB3 ASN A 22 2.784 2.463 13.129 1.00 0.69 H new ATOM 0 HD21 ASN A 22 5.078 0.254 11.513 1.00 3.28 H new ATOM 0 HD22 ASN A 22 3.748 0.423 12.664 1.00 3.28 H new ATOM 312 N SER A 23 2.180 1.827 9.056 1.00 0.45 N ATOM 313 CA SER A 23 2.666 1.888 7.688 1.00 0.47 C ATOM 314 C SER A 23 1.526 1.778 6.679 1.00 0.43 C ATOM 315 O SER A 23 0.403 1.414 7.034 1.00 0.45 O ATOM 316 CB SER A 23 3.730 0.802 7.482 1.00 0.54 C ATOM 317 OG SER A 23 4.487 0.606 8.664 1.00 1.38 O ATOM 0 H SER A 23 2.027 0.876 9.392 1.00 0.45 H new ATOM 0 HA SER A 23 3.125 2.861 7.515 1.00 0.47 H new ATOM 0 HB2 SER A 23 3.250 -0.133 7.193 1.00 0.54 H new ATOM 0 HB3 SER A 23 4.392 1.086 6.664 1.00 0.54 H new ATOM 0 HG SER A 23 4.585 1.460 9.135 1.00 1.38 H new ATOM 323 N CYS A 24 1.832 2.079 5.418 1.00 0.42 N ATOM 324 CA CYS A 24 0.942 1.913 4.282 1.00 0.45 C ATOM 325 C CYS A 24 1.782 1.370 3.130 1.00 0.41 C ATOM 326 O CYS A 24 2.998 1.592 3.129 1.00 0.43 O ATOM 327 CB CYS A 24 0.344 3.262 3.871 1.00 0.56 C ATOM 328 SG CYS A 24 -0.419 4.305 5.138 1.00 0.90 S ATOM 0 H CYS A 24 2.741 2.459 5.155 1.00 0.42 H new ATOM 0 HA CYS A 24 0.125 1.238 4.537 1.00 0.45 H new ATOM 0 HB2 CYS A 24 1.136 3.843 3.399 1.00 0.56 H new ATOM 0 HB3 CYS A 24 -0.408 3.069 3.106 1.00 0.56 H new ATOM 333 N TYR A 25 1.162 0.703 2.146 1.00 0.43 N ATOM 334 CA TYR A 25 1.891 0.127 1.023 1.00 0.40 C ATOM 335 C TYR A 25 1.125 0.164 -0.299 1.00 0.36 C ATOM 336 O TYR A 25 -0.100 0.317 -0.322 1.00 0.45 O ATOM 337 CB TYR A 25 2.357 -1.291 1.365 1.00 0.48 C ATOM 338 CG TYR A 25 1.294 -2.352 1.160 1.00 0.49 C ATOM 339 CD1 TYR A 25 0.260 -2.514 2.097 1.00 1.83 C ATOM 340 CD2 TYR A 25 1.342 -3.173 0.022 1.00 1.68 C ATOM 341 CE1 TYR A 25 -0.727 -3.493 1.890 1.00 1.88 C ATOM 342 CE2 TYR A 25 0.378 -4.173 -0.161 1.00 1.75 C ATOM 343 CZ TYR A 25 -0.699 -4.284 0.729 1.00 0.80 C ATOM 344 OH TYR A 25 -1.685 -5.200 0.506 1.00 1.01 O ATOM 0 H TYR A 25 0.154 0.552 2.112 1.00 0.43 H new ATOM 0 HA TYR A 25 2.763 0.761 0.862 1.00 0.40 H new ATOM 0 HB2 TYR A 25 3.224 -1.536 0.752 1.00 0.48 H new ATOM 0 HB3 TYR A 25 2.685 -1.315 2.404 1.00 0.48 H new ATOM 0 HD1 TYR A 25 0.224 -1.887 2.976 1.00 1.83 H new ATOM 0 HD2 TYR A 25 2.122 -3.034 -0.712 1.00 1.68 H new ATOM 0 HE1 TYR A 25 -1.507 -3.637 2.623 1.00 1.88 H new ATOM 0 HE2 TYR A 25 0.465 -4.860 -0.990 1.00 1.75 H new ATOM 0 HH TYR A 25 -2.519 -4.890 0.917 1.00 1.01 H new ATOM 354 N LYS A 26 1.890 0.046 -1.391 1.00 0.36 N ATOM 355 CA LYS A 26 1.483 0.191 -2.778 1.00 0.32 C ATOM 356 C LYS A 26 2.082 -0.991 -3.545 1.00 0.33 C ATOM 357 O LYS A 26 3.301 -1.155 -3.514 1.00 0.49 O ATOM 358 CB LYS A 26 2.023 1.550 -3.275 1.00 0.46 C ATOM 359 CG LYS A 26 1.011 2.376 -4.082 1.00 1.14 C ATOM 360 CD LYS A 26 1.070 2.168 -5.598 1.00 1.54 C ATOM 361 CE LYS A 26 2.285 2.809 -6.290 1.00 1.15 C ATOM 362 NZ LYS A 26 2.413 4.258 -6.023 1.00 1.89 N ATOM 0 H LYS A 26 2.884 -0.170 -1.313 1.00 0.36 H new ATOM 0 HA LYS A 26 0.402 0.182 -2.918 1.00 0.32 H new ATOM 0 HB2 LYS A 26 2.348 2.135 -2.415 1.00 0.46 H new ATOM 0 HB3 LYS A 26 2.904 1.374 -3.892 1.00 0.46 H new ATOM 0 HG2 LYS A 26 0.007 2.132 -3.736 1.00 1.14 H new ATOM 0 HG3 LYS A 26 1.174 3.432 -3.868 1.00 1.14 H new ATOM 0 HD2 LYS A 26 1.075 1.098 -5.804 1.00 1.54 H new ATOM 0 HD3 LYS A 26 0.161 2.574 -6.042 1.00 1.54 H new ATOM 0 HE2 LYS A 26 3.192 2.304 -5.958 1.00 1.15 H new ATOM 0 HE3 LYS A 26 2.207 2.650 -7.366 1.00 1.15 H new ATOM 0 HZ1 LYS A 26 3.311 4.606 -6.417 1.00 1.89 H new ATOM 0 HZ2 LYS A 26 1.621 4.764 -6.468 1.00 1.89 H new ATOM 0 HZ3 LYS A 26 2.398 4.425 -4.997 1.00 1.89 H new ATOM 376 N LYS A 27 1.245 -1.814 -4.192 1.00 0.35 N ATOM 377 CA LYS A 27 1.641 -2.980 -4.979 1.00 0.36 C ATOM 378 C LYS A 27 1.255 -2.711 -6.441 1.00 0.35 C ATOM 379 O LYS A 27 0.199 -2.129 -6.681 1.00 0.47 O ATOM 380 CB LYS A 27 0.976 -4.249 -4.395 1.00 0.54 C ATOM 381 CG LYS A 27 -0.447 -4.509 -4.914 1.00 1.96 C ATOM 382 CD LYS A 27 -1.309 -5.449 -4.048 1.00 2.44 C ATOM 383 CE LYS A 27 -1.804 -4.757 -2.762 1.00 3.64 C ATOM 384 NZ LYS A 27 -3.259 -4.873 -2.519 1.00 4.71 N ATOM 0 H LYS A 27 0.234 -1.676 -4.178 1.00 0.35 H new ATOM 0 HA LYS A 27 2.716 -3.153 -4.938 1.00 0.36 H new ATOM 0 HB2 LYS A 27 1.599 -5.112 -4.628 1.00 0.54 H new ATOM 0 HB3 LYS A 27 0.945 -4.162 -3.309 1.00 0.54 H new ATOM 0 HG2 LYS A 27 -0.962 -3.553 -5.004 1.00 1.96 H new ATOM 0 HG3 LYS A 27 -0.378 -4.930 -5.917 1.00 1.96 H new ATOM 0 HD2 LYS A 27 -2.166 -5.792 -4.628 1.00 2.44 H new ATOM 0 HD3 LYS A 27 -0.728 -6.333 -3.784 1.00 2.44 H new ATOM 0 HE2 LYS A 27 -1.272 -5.180 -1.910 1.00 3.64 H new ATOM 0 HE3 LYS A 27 -1.540 -3.700 -2.809 1.00 3.64 H new ATOM 0 HZ1 LYS A 27 -3.650 -3.935 -2.300 1.00 4.71 H new ATOM 0 HZ2 LYS A 27 -3.724 -5.252 -3.369 1.00 4.71 H new ATOM 0 HZ3 LYS A 27 -3.427 -5.514 -1.717 1.00 4.71 H new ATOM 398 N TYR A 28 2.092 -3.053 -7.424 1.00 0.34 N ATOM 399 CA TYR A 28 1.852 -2.667 -8.801 1.00 0.36 C ATOM 400 C TYR A 28 2.557 -3.617 -9.768 1.00 0.43 C ATOM 401 O TYR A 28 3.691 -4.021 -9.521 1.00 0.60 O ATOM 402 CB TYR A 28 2.307 -1.219 -8.998 1.00 0.48 C ATOM 403 CG TYR A 28 3.622 -0.838 -8.337 1.00 0.60 C ATOM 404 CD1 TYR A 28 3.645 -0.454 -6.982 1.00 2.28 C ATOM 405 CD2 TYR A 28 4.819 -0.843 -9.076 1.00 1.68 C ATOM 406 CE1 TYR A 28 4.855 -0.104 -6.363 1.00 2.44 C ATOM 407 CE2 TYR A 28 6.025 -0.446 -8.468 1.00 1.63 C ATOM 408 CZ TYR A 28 6.044 -0.087 -7.109 1.00 1.00 C ATOM 409 OH TYR A 28 7.199 0.318 -6.511 1.00 1.30 O ATOM 0 H TYR A 28 2.942 -3.598 -7.282 1.00 0.34 H new ATOM 0 HA TYR A 28 0.786 -2.734 -9.018 1.00 0.36 H new ATOM 0 HB2 TYR A 28 2.392 -1.028 -10.068 1.00 0.48 H new ATOM 0 HB3 TYR A 28 1.527 -0.559 -8.618 1.00 0.48 H new ATOM 0 HD1 TYR A 28 2.726 -0.429 -6.416 1.00 2.28 H new ATOM 0 HD2 TYR A 28 4.813 -1.152 -10.111 1.00 1.68 H new ATOM 0 HE1 TYR A 28 4.871 0.152 -5.314 1.00 2.44 H new ATOM 0 HE2 TYR A 28 6.937 -0.417 -9.046 1.00 1.63 H new ATOM 0 HH TYR A 28 7.408 -0.280 -5.764 1.00 1.30 H new ATOM 419 N TRP A 29 1.890 -3.976 -10.868 1.00 0.40 N ATOM 420 CA TRP A 29 2.404 -4.911 -11.856 1.00 0.46 C ATOM 421 C TRP A 29 1.825 -4.569 -13.227 1.00 0.50 C ATOM 422 O TRP A 29 0.982 -3.677 -13.329 1.00 0.61 O ATOM 423 CB TRP A 29 2.068 -6.342 -11.431 1.00 0.53 C ATOM 424 CG TRP A 29 0.622 -6.749 -11.400 1.00 0.57 C ATOM 425 CD1 TRP A 29 0.047 -7.597 -12.282 1.00 0.80 C ATOM 426 CD2 TRP A 29 -0.429 -6.406 -10.439 1.00 0.62 C ATOM 427 NE1 TRP A 29 -1.274 -7.798 -11.947 1.00 0.91 N ATOM 428 CE2 TRP A 29 -1.622 -7.095 -10.813 1.00 0.78 C ATOM 429 CE3 TRP A 29 -0.503 -5.599 -9.281 1.00 0.73 C ATOM 430 CZ2 TRP A 29 -2.816 -6.989 -10.084 1.00 0.92 C ATOM 431 CZ3 TRP A 29 -1.713 -5.435 -8.580 1.00 0.94 C ATOM 432 CH2 TRP A 29 -2.862 -6.144 -8.963 1.00 0.98 C ATOM 0 H TRP A 29 0.963 -3.616 -11.095 1.00 0.40 H new ATOM 0 HA TRP A 29 3.489 -4.833 -11.924 1.00 0.46 H new ATOM 0 HB2 TRP A 29 2.591 -7.021 -12.104 1.00 0.53 H new ATOM 0 HB3 TRP A 29 2.480 -6.500 -10.434 1.00 0.53 H new ATOM 0 HD1 TRP A 29 0.549 -8.050 -13.124 1.00 0.80 H new ATOM 0 HE1 TRP A 29 -1.915 -8.393 -12.472 1.00 0.91 H new ATOM 0 HE3 TRP A 29 0.386 -5.098 -8.927 1.00 0.73 H new ATOM 0 HZ2 TRP A 29 -3.689 -7.550 -10.381 1.00 0.92 H new ATOM 0 HZ3 TRP A 29 -1.757 -4.758 -7.740 1.00 0.94 H new ATOM 0 HH2 TRP A 29 -3.777 -6.040 -8.399 1.00 0.98 H new ATOM 443 N ARG A 30 2.296 -5.236 -14.285 1.00 0.62 N ATOM 444 CA ARG A 30 1.731 -5.146 -15.616 1.00 0.77 C ATOM 445 C ARG A 30 1.029 -6.457 -15.929 1.00 1.06 C ATOM 446 O ARG A 30 1.434 -7.508 -15.438 1.00 1.25 O ATOM 447 CB ARG A 30 2.833 -4.894 -16.644 1.00 0.93 C ATOM 448 CG ARG A 30 3.233 -3.420 -16.813 1.00 1.57 C ATOM 449 CD ARG A 30 4.065 -2.857 -15.654 1.00 2.92 C ATOM 450 NE ARG A 30 4.367 -1.433 -15.877 1.00 4.31 N ATOM 451 CZ ARG A 30 4.887 -0.600 -14.960 1.00 5.67 C ATOM 452 NH1 ARG A 30 5.282 -1.075 -13.774 1.00 5.82 N ATOM 453 NH2 ARG A 30 5.023 0.702 -15.239 1.00 7.24 N ATOM 0 H ARG A 30 3.098 -5.864 -14.229 1.00 0.62 H new ATOM 0 HA ARG A 30 1.023 -4.318 -15.660 1.00 0.77 H new ATOM 0 HB2 ARG A 30 3.716 -5.465 -16.356 1.00 0.93 H new ATOM 0 HB3 ARG A 30 2.505 -5.280 -17.609 1.00 0.93 H new ATOM 0 HG2 ARG A 30 3.800 -3.313 -17.738 1.00 1.57 H new ATOM 0 HG3 ARG A 30 2.329 -2.820 -16.922 1.00 1.57 H new ATOM 0 HD2 ARG A 30 3.521 -2.977 -14.717 1.00 2.92 H new ATOM 0 HD3 ARG A 30 4.993 -3.421 -15.558 1.00 2.92 H new ATOM 0 HE ARG A 30 4.166 -1.049 -16.800 1.00 4.31 H new ATOM 0 HH11 ARG A 30 5.188 -2.069 -13.566 1.00 5.82 H new ATOM 0 HH12 ARG A 30 5.677 -0.443 -13.077 1.00 5.82 H new ATOM 0 HH21 ARG A 30 4.732 1.062 -16.148 1.00 7.24 H new ATOM 0 HH22 ARG A 30 5.418 1.334 -14.543 1.00 7.24 H new ATOM 467 N ASP A 31 0.005 -6.353 -16.771 1.00 1.36 N ATOM 468 CA ASP A 31 -0.778 -7.444 -17.332 1.00 1.76 C ATOM 469 C ASP A 31 -1.604 -6.817 -18.465 1.00 1.71 C ATOM 470 O ASP A 31 -1.149 -5.854 -19.086 1.00 2.11 O ATOM 471 CB ASP A 31 -1.619 -8.125 -16.232 1.00 2.73 C ATOM 472 CG ASP A 31 -2.246 -9.427 -16.712 1.00 3.90 C ATOM 473 OD1 ASP A 31 -1.526 -10.444 -16.732 1.00 5.29 O ATOM 474 OD2 ASP A 31 -3.431 -9.354 -17.111 1.00 4.06 O ATOM 0 H ASP A 31 -0.319 -5.444 -17.100 1.00 1.36 H new ATOM 0 HA ASP A 31 -0.166 -8.249 -17.737 1.00 1.76 H new ATOM 0 HB2 ASP A 31 -0.988 -8.325 -15.366 1.00 2.73 H new ATOM 0 HB3 ASP A 31 -2.405 -7.444 -15.904 1.00 2.73 H new ATOM 479 N HIS A 32 -2.815 -7.303 -18.729 1.00 2.58 N ATOM 480 CA HIS A 32 -3.736 -6.720 -19.680 1.00 3.04 C ATOM 481 C HIS A 32 -4.285 -5.404 -19.129 1.00 3.99 C ATOM 482 O HIS A 32 -4.140 -5.084 -17.952 1.00 5.25 O ATOM 483 CB HIS A 32 -4.849 -7.738 -19.941 1.00 3.48 C ATOM 484 CG HIS A 32 -5.860 -7.362 -20.995 1.00 3.53 C ATOM 485 ND1 HIS A 32 -7.228 -7.297 -20.808 1.00 4.80 N ATOM 486 CD2 HIS A 32 -5.600 -7.160 -22.323 1.00 3.72 C ATOM 487 CE1 HIS A 32 -7.791 -7.043 -22.005 1.00 5.25 C ATOM 488 NE2 HIS A 32 -6.820 -6.953 -22.938 1.00 4.76 N ATOM 0 H HIS A 32 -3.185 -8.136 -18.271 1.00 2.58 H new ATOM 0 HA HIS A 32 -3.237 -6.490 -20.621 1.00 3.04 H new ATOM 0 HB2 HIS A 32 -4.389 -8.683 -20.229 1.00 3.48 H new ATOM 0 HB3 HIS A 32 -5.379 -7.914 -19.005 1.00 3.48 H new ATOM 0 HD2 HIS A 32 -4.630 -7.162 -22.798 1.00 3.72 H new ATOM 0 HE1 HIS A 32 -8.849 -6.930 -22.189 1.00 5.25 H new ATOM 0 HE2 HIS A 32 -6.963 -6.764 -23.930 1.00 4.76 H new ATOM 497 N ARG A 33 -4.899 -4.618 -20.011 1.00 3.82 N ATOM 498 CA ARG A 33 -5.469 -3.292 -19.761 1.00 4.64 C ATOM 499 C ARG A 33 -4.407 -2.220 -19.485 1.00 3.47 C ATOM 500 O ARG A 33 -4.641 -1.058 -19.806 1.00 3.56 O ATOM 501 CB ARG A 33 -6.582 -3.319 -18.692 1.00 6.04 C ATOM 502 CG ARG A 33 -7.951 -3.592 -19.335 1.00 6.99 C ATOM 503 CD ARG A 33 -9.054 -3.794 -18.285 1.00 8.84 C ATOM 504 NE ARG A 33 -9.194 -2.642 -17.375 1.00 9.76 N ATOM 505 CZ ARG A 33 -9.842 -1.495 -17.645 1.00 10.31 C ATOM 506 NH1 ARG A 33 -10.391 -1.306 -18.850 1.00 10.07 N ATOM 507 NH2 ARG A 33 -9.935 -0.542 -16.710 1.00 11.51 N ATOM 0 H ARG A 33 -5.020 -4.907 -20.982 1.00 3.82 H new ATOM 0 HA ARG A 33 -5.948 -2.994 -20.694 1.00 4.64 H new ATOM 0 HB2 ARG A 33 -6.363 -4.089 -17.952 1.00 6.04 H new ATOM 0 HB3 ARG A 33 -6.607 -2.366 -18.163 1.00 6.04 H new ATOM 0 HG2 ARG A 33 -8.218 -2.759 -19.985 1.00 6.99 H new ATOM 0 HG3 ARG A 33 -7.884 -4.479 -19.965 1.00 6.99 H new ATOM 0 HD2 ARG A 33 -10.003 -3.969 -18.791 1.00 8.84 H new ATOM 0 HD3 ARG A 33 -8.834 -4.688 -17.701 1.00 8.84 H new ATOM 0 HE ARG A 33 -8.759 -2.723 -16.456 1.00 9.76 H new ATOM 0 HH11 ARG A 33 -10.318 -2.032 -19.563 1.00 10.07 H new ATOM 0 HH12 ARG A 33 -10.883 -0.436 -19.056 1.00 10.07 H new ATOM 0 HH21 ARG A 33 -9.514 -0.685 -15.792 1.00 11.51 H new ATOM 0 HH22 ARG A 33 -10.427 0.328 -16.915 1.00 11.51 H new ATOM 521 N GLY A 34 -3.256 -2.584 -18.918 1.00 2.55 N ATOM 522 CA GLY A 34 -2.191 -1.649 -18.599 1.00 1.74 C ATOM 523 C GLY A 34 -1.413 -2.154 -17.395 1.00 1.34 C ATOM 524 O GLY A 34 -1.398 -3.350 -17.105 1.00 1.72 O ATOM 0 H GLY A 34 -3.040 -3.549 -18.667 1.00 2.55 H new ATOM 0 HA2 GLY A 34 -1.524 -1.536 -19.454 1.00 1.74 H new ATOM 0 HA3 GLY A 34 -2.609 -0.665 -18.388 1.00 1.74 H new ATOM 528 N THR A 35 -0.775 -1.221 -16.690 1.00 1.07 N ATOM 529 CA THR A 35 -0.216 -1.494 -15.377 1.00 0.79 C ATOM 530 C THR A 35 -1.342 -1.414 -14.344 1.00 0.70 C ATOM 531 O THR A 35 -2.091 -0.438 -14.322 1.00 0.89 O ATOM 532 CB THR A 35 1.007 -0.605 -15.096 1.00 1.04 C ATOM 533 OG1 THR A 35 1.792 -1.107 -14.030 1.00 1.54 O ATOM 534 CG2 THR A 35 0.658 0.850 -14.795 1.00 1.66 C ATOM 0 H THR A 35 -0.634 -0.264 -17.014 1.00 1.07 H new ATOM 0 HA THR A 35 0.186 -2.505 -15.320 1.00 0.79 H new ATOM 0 HB THR A 35 1.576 -0.630 -16.026 1.00 1.04 H new ATOM 0 HG1 THR A 35 1.490 -2.010 -13.798 1.00 1.54 H new ATOM 0 HG21 THR A 35 1.573 1.412 -14.608 1.00 1.66 H new ATOM 0 HG22 THR A 35 0.134 1.282 -15.648 1.00 1.66 H new ATOM 0 HG23 THR A 35 0.017 0.896 -13.914 1.00 1.66 H new ATOM 542 N ILE A 36 -1.478 -2.456 -13.524 1.00 0.55 N ATOM 543 CA ILE A 36 -2.460 -2.520 -12.458 1.00 0.55 C ATOM 544 C ILE A 36 -1.774 -1.998 -11.197 1.00 0.49 C ATOM 545 O ILE A 36 -0.644 -2.402 -10.913 1.00 0.54 O ATOM 546 CB ILE A 36 -2.966 -3.965 -12.282 1.00 0.62 C ATOM 547 CG1 ILE A 36 -3.386 -4.629 -13.610 1.00 1.24 C ATOM 548 CG2 ILE A 36 -4.119 -4.025 -11.269 1.00 0.99 C ATOM 549 CD1 ILE A 36 -4.490 -3.884 -14.372 1.00 2.00 C ATOM 0 H ILE A 36 -0.895 -3.291 -13.589 1.00 0.55 H new ATOM 0 HA ILE A 36 -3.337 -1.913 -12.683 1.00 0.55 H new ATOM 0 HB ILE A 36 -2.120 -4.535 -11.898 1.00 0.62 H new ATOM 0 HG12 ILE A 36 -2.510 -4.712 -14.253 1.00 1.24 H new ATOM 0 HG13 ILE A 36 -3.726 -5.644 -13.403 1.00 1.24 H new ATOM 0 HG21 ILE A 36 -4.457 -5.056 -11.164 1.00 0.99 H new ATOM 0 HG22 ILE A 36 -3.774 -3.656 -10.303 1.00 0.99 H new ATOM 0 HG23 ILE A 36 -4.945 -3.406 -11.620 1.00 0.99 H new ATOM 0 HD11 ILE A 36 -4.723 -4.420 -15.292 1.00 2.00 H new ATOM 0 HD12 ILE A 36 -5.384 -3.824 -13.751 1.00 2.00 H new ATOM 0 HD13 ILE A 36 -4.149 -2.878 -14.615 1.00 2.00 H new ATOM 561 N ILE A 37 -2.431 -1.089 -10.465 1.00 0.50 N ATOM 562 CA ILE A 37 -1.975 -0.577 -9.187 1.00 0.49 C ATOM 563 C ILE A 37 -2.973 -1.061 -8.142 1.00 0.53 C ATOM 564 O ILE A 37 -4.176 -1.031 -8.388 1.00 0.83 O ATOM 565 CB ILE A 37 -1.905 0.968 -9.198 1.00 0.67 C ATOM 566 CG1 ILE A 37 -0.754 1.498 -10.076 1.00 0.85 C ATOM 567 CG2 ILE A 37 -1.599 1.453 -7.776 1.00 0.89 C ATOM 568 CD1 ILE A 37 -1.122 1.648 -11.545 1.00 1.59 C ATOM 0 H ILE A 37 -3.319 -0.684 -10.763 1.00 0.50 H new ATOM 0 HA ILE A 37 -0.969 -0.934 -8.966 1.00 0.49 H new ATOM 0 HB ILE A 37 -2.859 1.327 -9.584 1.00 0.67 H new ATOM 0 HG12 ILE A 37 -0.432 2.465 -9.691 1.00 0.85 H new ATOM 0 HG13 ILE A 37 0.097 0.822 -9.991 1.00 0.85 H new ATOM 0 HG21 ILE A 37 -1.546 2.542 -7.766 1.00 0.89 H new ATOM 0 HG22 ILE A 37 -2.388 1.122 -7.101 1.00 0.89 H new ATOM 0 HG23 ILE A 37 -0.645 1.041 -7.448 1.00 0.89 H new ATOM 0 HD11 ILE A 37 -0.262 2.025 -12.099 1.00 1.59 H new ATOM 0 HD12 ILE A 37 -1.416 0.679 -11.947 1.00 1.59 H new ATOM 0 HD13 ILE A 37 -1.952 2.348 -11.643 1.00 1.59 H new ATOM 580 N GLU A 38 -2.482 -1.432 -6.961 1.00 0.38 N ATOM 581 CA GLU A 38 -3.300 -1.627 -5.782 1.00 0.49 C ATOM 582 C GLU A 38 -2.494 -1.203 -4.563 1.00 0.32 C ATOM 583 O GLU A 38 -1.339 -0.791 -4.675 1.00 0.42 O ATOM 584 CB GLU A 38 -3.729 -3.090 -5.677 1.00 0.83 C ATOM 585 CG GLU A 38 -5.164 -3.235 -5.179 1.00 1.68 C ATOM 586 CD GLU A 38 -5.537 -4.700 -5.205 1.00 2.53 C ATOM 587 OE1 GLU A 38 -4.909 -5.428 -4.400 1.00 2.90 O ATOM 588 OE2 GLU A 38 -6.388 -5.052 -6.039 1.00 3.83 O ATOM 0 H GLU A 38 -1.490 -1.606 -6.802 1.00 0.38 H new ATOM 0 HA GLU A 38 -4.205 -1.022 -5.844 1.00 0.49 H new ATOM 0 HB2 GLU A 38 -3.635 -3.565 -6.653 1.00 0.83 H new ATOM 0 HB3 GLU A 38 -3.056 -3.617 -5.000 1.00 0.83 H new ATOM 0 HG2 GLU A 38 -5.255 -2.839 -4.168 1.00 1.68 H new ATOM 0 HG3 GLU A 38 -5.843 -2.660 -5.809 1.00 1.68 H new ATOM 595 N ARG A 39 -3.115 -1.289 -3.392 1.00 0.56 N ATOM 596 CA ARG A 39 -2.612 -0.723 -2.160 1.00 0.69 C ATOM 597 C ARG A 39 -3.013 -1.602 -0.992 1.00 0.97 C ATOM 598 O ARG A 39 -3.743 -2.584 -1.156 1.00 1.56 O ATOM 599 CB ARG A 39 -3.232 0.672 -2.007 1.00 0.88 C ATOM 600 CG ARG A 39 -2.458 1.681 -2.823 1.00 1.11 C ATOM 601 CD ARG A 39 -3.263 2.962 -2.933 1.00 1.13 C ATOM 602 NE ARG A 39 -2.579 3.844 -3.874 1.00 1.21 N ATOM 603 CZ ARG A 39 -2.736 3.840 -5.212 1.00 1.53 C ATOM 604 NH1 ARG A 39 -3.642 3.052 -5.788 1.00 2.19 N ATOM 605 NH2 ARG A 39 -2.008 4.627 -5.998 1.00 1.98 N ATOM 0 H ARG A 39 -4.007 -1.770 -3.278 1.00 0.56 H new ATOM 0 HA ARG A 39 -1.524 -0.657 -2.180 1.00 0.69 H new ATOM 0 HB2 ARG A 39 -4.272 0.653 -2.331 1.00 0.88 H new ATOM 0 HB3 ARG A 39 -3.231 0.965 -0.957 1.00 0.88 H new ATOM 0 HG2 ARG A 39 -1.495 1.883 -2.354 1.00 1.11 H new ATOM 0 HG3 ARG A 39 -2.252 1.281 -3.816 1.00 1.11 H new ATOM 0 HD2 ARG A 39 -4.275 2.748 -3.277 1.00 1.13 H new ATOM 0 HD3 ARG A 39 -3.353 3.441 -1.958 1.00 1.13 H new ATOM 0 HE ARG A 39 -1.925 4.523 -3.484 1.00 1.21 H new ATOM 0 HH11 ARG A 39 -4.226 2.443 -5.215 1.00 2.19 H new ATOM 0 HH12 ARG A 39 -3.752 3.058 -6.802 1.00 2.19 H new ATOM 0 HH21 ARG A 39 -1.312 5.252 -5.591 1.00 1.98 H new ATOM 0 HH22 ARG A 39 -2.145 4.606 -7.009 1.00 1.98 H new ATOM 619 N GLY A 40 -2.557 -1.210 0.192 1.00 0.65 N ATOM 620 CA GLY A 40 -3.260 -1.491 1.419 1.00 0.57 C ATOM 621 C GLY A 40 -2.529 -0.796 2.555 1.00 0.44 C ATOM 622 O GLY A 40 -1.589 -0.029 2.329 1.00 0.42 O ATOM 0 H GLY A 40 -1.689 -0.689 0.319 1.00 0.65 H new ATOM 0 HA2 GLY A 40 -4.289 -1.138 1.357 1.00 0.57 H new ATOM 0 HA3 GLY A 40 -3.302 -2.566 1.595 1.00 0.57 H new ATOM 626 N CYS A 41 -2.979 -1.059 3.776 1.00 0.51 N ATOM 627 CA CYS A 41 -2.389 -0.563 4.995 1.00 0.45 C ATOM 628 C CYS A 41 -1.353 -1.568 5.504 1.00 0.45 C ATOM 629 O CYS A 41 -1.367 -2.728 5.090 1.00 0.56 O ATOM 630 CB CYS A 41 -3.531 -0.376 5.982 1.00 0.48 C ATOM 631 SG CYS A 41 -4.049 -1.851 6.865 1.00 1.31 S ATOM 0 H CYS A 41 -3.796 -1.647 3.941 1.00 0.51 H new ATOM 0 HA CYS A 41 -1.868 0.383 4.848 1.00 0.45 H new ATOM 0 HB2 CYS A 41 -3.235 0.377 6.713 1.00 0.48 H new ATOM 0 HB3 CYS A 41 -4.390 0.023 5.443 1.00 0.48 H new ATOM 636 N GLY A 42 -0.455 -1.127 6.381 1.00 0.42 N ATOM 637 CA GLY A 42 0.630 -1.961 6.873 1.00 0.46 C ATOM 638 C GLY A 42 1.785 -2.016 5.882 1.00 0.46 C ATOM 639 O GLY A 42 1.824 -1.245 4.922 1.00 0.47 O ATOM 0 H GLY A 42 -0.462 -0.183 6.768 1.00 0.42 H new ATOM 0 HA2 GLY A 42 0.986 -1.572 7.827 1.00 0.46 H new ATOM 0 HA3 GLY A 42 0.260 -2.969 7.058 1.00 0.46 H new ATOM 643 N CYS A 43 2.742 -2.914 6.128 1.00 0.62 N ATOM 644 CA CYS A 43 3.858 -3.175 5.218 1.00 0.66 C ATOM 645 C CYS A 43 4.068 -4.687 5.043 1.00 0.68 C ATOM 646 O CYS A 43 5.080 -5.228 5.487 1.00 0.72 O ATOM 647 CB CYS A 43 5.128 -2.469 5.711 1.00 0.71 C ATOM 648 SG CYS A 43 6.530 -2.675 4.584 1.00 0.97 S ATOM 0 H CYS A 43 2.763 -3.485 6.973 1.00 0.62 H new ATOM 0 HA CYS A 43 3.619 -2.766 4.236 1.00 0.66 H new ATOM 0 HB2 CYS A 43 4.922 -1.406 5.836 1.00 0.71 H new ATOM 0 HB3 CYS A 43 5.397 -2.859 6.693 1.00 0.71 H new ATOM 653 N PRO A 44 3.113 -5.396 4.417 1.00 0.69 N ATOM 654 CA PRO A 44 3.247 -6.807 4.097 1.00 0.69 C ATOM 655 C PRO A 44 4.149 -6.984 2.868 1.00 0.69 C ATOM 656 O PRO A 44 4.534 -6.012 2.218 1.00 0.79 O ATOM 657 CB PRO A 44 1.816 -7.270 3.808 1.00 0.75 C ATOM 658 CG PRO A 44 1.215 -6.040 3.131 1.00 0.76 C ATOM 659 CD PRO A 44 1.849 -4.888 3.914 1.00 0.75 C ATOM 0 HA PRO A 44 3.705 -7.385 4.900 1.00 0.69 H new ATOM 0 HB2 PRO A 44 1.794 -8.145 3.158 1.00 0.75 H new ATOM 0 HB3 PRO A 44 1.281 -7.536 4.720 1.00 0.75 H new ATOM 0 HG2 PRO A 44 1.466 -5.997 2.071 1.00 0.76 H new ATOM 0 HG3 PRO A 44 0.127 -6.029 3.202 1.00 0.76 H new ATOM 0 HD2 PRO A 44 2.004 -4.020 3.274 1.00 0.75 H new ATOM 0 HD3 PRO A 44 1.203 -4.570 4.732 1.00 0.75 H new ATOM 667 N LYS A 45 4.461 -8.239 2.535 1.00 0.69 N ATOM 668 CA LYS A 45 5.266 -8.613 1.378 1.00 0.73 C ATOM 669 C LYS A 45 4.367 -9.139 0.259 1.00 0.74 C ATOM 670 O LYS A 45 3.230 -9.543 0.494 1.00 0.83 O ATOM 671 CB LYS A 45 6.317 -9.631 1.838 1.00 0.86 C ATOM 672 CG LYS A 45 7.288 -10.139 0.763 1.00 0.97 C ATOM 673 CD LYS A 45 8.377 -11.060 1.342 1.00 1.57 C ATOM 674 CE LYS A 45 9.317 -10.332 2.319 1.00 2.80 C ATOM 675 NZ LYS A 45 10.495 -11.151 2.677 1.00 3.61 N ATOM 0 H LYS A 45 4.150 -9.043 3.081 1.00 0.69 H new ATOM 0 HA LYS A 45 5.788 -7.751 0.963 1.00 0.73 H new ATOM 0 HB2 LYS A 45 6.901 -9.181 2.641 1.00 0.86 H new ATOM 0 HB3 LYS A 45 5.798 -10.490 2.264 1.00 0.86 H new ATOM 0 HG2 LYS A 45 6.729 -10.678 -0.002 1.00 0.97 H new ATOM 0 HG3 LYS A 45 7.760 -9.288 0.272 1.00 0.97 H new ATOM 0 HD2 LYS A 45 7.903 -11.896 1.856 1.00 1.57 H new ATOM 0 HD3 LYS A 45 8.964 -11.479 0.525 1.00 1.57 H new ATOM 0 HE2 LYS A 45 9.650 -9.396 1.870 1.00 2.80 H new ATOM 0 HE3 LYS A 45 8.768 -10.074 3.224 1.00 2.80 H new ATOM 0 HZ1 LYS A 45 11.099 -10.620 3.336 1.00 3.61 H new ATOM 0 HZ2 LYS A 45 10.180 -12.033 3.129 1.00 3.61 H new ATOM 0 HZ3 LYS A 45 11.035 -11.376 1.817 1.00 3.61 H new ATOM 689 N VAL A 46 4.909 -9.132 -0.961 1.00 0.77 N ATOM 690 CA VAL A 46 4.247 -9.576 -2.187 1.00 0.79 C ATOM 691 C VAL A 46 5.004 -10.756 -2.809 1.00 0.74 C ATOM 692 O VAL A 46 6.039 -11.178 -2.296 1.00 0.77 O ATOM 693 CB VAL A 46 4.116 -8.406 -3.181 1.00 0.80 C ATOM 694 CG1 VAL A 46 3.249 -7.283 -2.602 1.00 1.19 C ATOM 695 CG2 VAL A 46 5.481 -7.848 -3.602 1.00 0.67 C ATOM 0 H VAL A 46 5.860 -8.803 -1.127 1.00 0.77 H new ATOM 0 HA VAL A 46 3.242 -9.919 -1.939 1.00 0.79 H new ATOM 0 HB VAL A 46 3.630 -8.807 -4.070 1.00 0.80 H new ATOM 0 HG11 VAL A 46 3.174 -6.471 -3.325 1.00 1.19 H new ATOM 0 HG12 VAL A 46 2.253 -7.668 -2.384 1.00 1.19 H new ATOM 0 HG13 VAL A 46 3.702 -6.910 -1.684 1.00 1.19 H new ATOM 0 HG21 VAL A 46 5.337 -7.026 -4.303 1.00 0.67 H new ATOM 0 HG22 VAL A 46 6.013 -7.486 -2.722 1.00 0.67 H new ATOM 0 HG23 VAL A 46 6.064 -8.635 -4.081 1.00 0.67 H new ATOM 705 N LYS A 47 4.480 -11.289 -3.917 1.00 0.82 N ATOM 706 CA LYS A 47 5.149 -12.295 -4.738 1.00 0.88 C ATOM 707 C LYS A 47 6.067 -11.609 -5.759 1.00 0.69 C ATOM 708 O LYS A 47 6.018 -10.389 -5.910 1.00 0.59 O ATOM 709 CB LYS A 47 4.084 -13.184 -5.402 1.00 1.09 C ATOM 710 CG LYS A 47 3.864 -14.503 -4.649 1.00 1.97 C ATOM 711 CD LYS A 47 3.347 -14.267 -3.222 1.00 3.19 C ATOM 712 CE LYS A 47 3.100 -15.604 -2.508 1.00 4.17 C ATOM 713 NZ LYS A 47 2.654 -15.417 -1.113 1.00 5.48 N ATOM 0 H LYS A 47 3.561 -11.026 -4.273 1.00 0.82 H new ATOM 0 HA LYS A 47 5.783 -12.935 -4.124 1.00 0.88 H new ATOM 0 HB2 LYS A 47 3.142 -12.638 -5.455 1.00 1.09 H new ATOM 0 HB3 LYS A 47 4.385 -13.401 -6.427 1.00 1.09 H new ATOM 0 HG2 LYS A 47 3.151 -15.119 -5.196 1.00 1.97 H new ATOM 0 HG3 LYS A 47 4.801 -15.059 -4.609 1.00 1.97 H new ATOM 0 HD2 LYS A 47 4.071 -13.677 -2.660 1.00 3.19 H new ATOM 0 HD3 LYS A 47 2.423 -13.690 -3.255 1.00 3.19 H new ATOM 0 HE2 LYS A 47 2.348 -16.173 -3.055 1.00 4.17 H new ATOM 0 HE3 LYS A 47 4.016 -16.194 -2.519 1.00 4.17 H new ATOM 0 HZ1 LYS A 47 2.500 -16.345 -0.670 1.00 5.48 H new ATOM 0 HZ2 LYS A 47 3.382 -14.897 -0.582 1.00 5.48 H new ATOM 0 HZ3 LYS A 47 1.766 -14.876 -1.102 1.00 5.48 H new ATOM 727 N PRO A 48 6.937 -12.373 -6.434 1.00 0.78 N ATOM 728 CA PRO A 48 7.945 -11.819 -7.318 1.00 0.70 C ATOM 729 C PRO A 48 7.300 -11.365 -8.630 1.00 0.62 C ATOM 730 O PRO A 48 6.171 -11.738 -8.941 1.00 0.69 O ATOM 731 CB PRO A 48 8.970 -12.941 -7.506 1.00 0.93 C ATOM 732 CG PRO A 48 8.140 -14.217 -7.351 1.00 1.12 C ATOM 733 CD PRO A 48 7.022 -13.824 -6.382 1.00 1.04 C ATOM 0 HA PRO A 48 8.431 -10.930 -6.915 1.00 0.70 H new ATOM 0 HB2 PRO A 48 9.446 -12.889 -8.485 1.00 0.93 H new ATOM 0 HB3 PRO A 48 9.765 -12.887 -6.762 1.00 0.93 H new ATOM 0 HG2 PRO A 48 7.738 -14.549 -8.308 1.00 1.12 H new ATOM 0 HG3 PRO A 48 8.740 -15.036 -6.955 1.00 1.12 H new ATOM 0 HD2 PRO A 48 6.076 -14.281 -6.672 1.00 1.04 H new ATOM 0 HD3 PRO A 48 7.244 -14.166 -5.371 1.00 1.04 H new ATOM 741 N GLY A 49 8.011 -10.527 -9.392 1.00 0.55 N ATOM 742 CA GLY A 49 7.516 -9.961 -10.637 1.00 0.50 C ATOM 743 C GLY A 49 6.369 -8.965 -10.435 1.00 0.47 C ATOM 744 O GLY A 49 5.712 -8.583 -11.400 1.00 0.81 O ATOM 0 H GLY A 49 8.955 -10.224 -9.153 1.00 0.55 H new ATOM 0 HA2 GLY A 49 8.336 -9.461 -11.152 1.00 0.50 H new ATOM 0 HA3 GLY A 49 7.177 -10.768 -11.286 1.00 0.50 H new ATOM 748 N VAL A 50 6.151 -8.512 -9.197 1.00 0.52 N ATOM 749 CA VAL A 50 5.165 -7.509 -8.829 1.00 0.57 C ATOM 750 C VAL A 50 5.927 -6.452 -8.035 1.00 0.61 C ATOM 751 O VAL A 50 6.563 -6.779 -7.033 1.00 0.72 O ATOM 752 CB VAL A 50 4.044 -8.174 -8.007 1.00 0.66 C ATOM 753 CG1 VAL A 50 3.066 -7.145 -7.421 1.00 0.78 C ATOM 754 CG2 VAL A 50 3.280 -9.186 -8.873 1.00 0.72 C ATOM 0 H VAL A 50 6.682 -8.852 -8.395 1.00 0.52 H new ATOM 0 HA VAL A 50 4.681 -7.048 -9.690 1.00 0.57 H new ATOM 0 HB VAL A 50 4.518 -8.690 -7.172 1.00 0.66 H new ATOM 0 HG11 VAL A 50 2.294 -7.661 -6.850 1.00 0.78 H new ATOM 0 HG12 VAL A 50 3.606 -6.462 -6.766 1.00 0.78 H new ATOM 0 HG13 VAL A 50 2.603 -6.581 -8.231 1.00 0.78 H new ATOM 0 HG21 VAL A 50 2.491 -9.649 -8.281 1.00 0.72 H new ATOM 0 HG22 VAL A 50 2.839 -8.674 -9.728 1.00 0.72 H new ATOM 0 HG23 VAL A 50 3.967 -9.955 -9.226 1.00 0.72 H new ATOM 764 N GLY A 51 5.914 -5.201 -8.497 1.00 0.61 N ATOM 765 CA GLY A 51 6.546 -4.117 -7.792 1.00 0.66 C ATOM 766 C GLY A 51 5.762 -3.782 -6.541 1.00 0.57 C ATOM 767 O GLY A 51 4.568 -4.056 -6.423 1.00 0.54 O ATOM 0 H GLY A 51 5.463 -4.925 -9.369 1.00 0.61 H new ATOM 0 HA2 GLY A 51 7.567 -4.391 -7.528 1.00 0.66 H new ATOM 0 HA3 GLY A 51 6.608 -3.241 -8.437 1.00 0.66 H new ATOM 771 N ILE A 52 6.476 -3.173 -5.608 1.00 0.55 N ATOM 772 CA ILE A 52 6.032 -2.986 -4.242 1.00 0.38 C ATOM 773 C ILE A 52 6.795 -1.820 -3.635 1.00 0.35 C ATOM 774 O ILE A 52 7.974 -1.622 -3.922 1.00 0.45 O ATOM 775 CB ILE A 52 6.222 -4.289 -3.439 1.00 0.47 C ATOM 776 CG1 ILE A 52 5.916 -4.138 -1.938 1.00 0.60 C ATOM 777 CG2 ILE A 52 7.636 -4.874 -3.596 1.00 0.75 C ATOM 778 CD1 ILE A 52 4.458 -3.812 -1.626 1.00 1.76 C ATOM 0 H ILE A 52 7.403 -2.787 -5.787 1.00 0.55 H new ATOM 0 HA ILE A 52 4.968 -2.750 -4.216 1.00 0.38 H new ATOM 0 HB ILE A 52 5.493 -4.976 -3.869 1.00 0.47 H new ATOM 0 HG12 ILE A 52 6.187 -5.063 -1.429 1.00 0.60 H new ATOM 0 HG13 ILE A 52 6.548 -3.351 -1.527 1.00 0.60 H new ATOM 0 HG21 ILE A 52 7.718 -5.790 -3.011 1.00 0.75 H new ATOM 0 HG22 ILE A 52 7.823 -5.096 -4.647 1.00 0.75 H new ATOM 0 HG23 ILE A 52 8.370 -4.151 -3.242 1.00 0.75 H new ATOM 0 HD11 ILE A 52 4.328 -3.723 -0.547 1.00 1.76 H new ATOM 0 HD12 ILE A 52 4.185 -2.871 -2.104 1.00 1.76 H new ATOM 0 HD13 ILE A 52 3.818 -4.609 -2.004 1.00 1.76 H new ATOM 790 N HIS A 53 6.116 -1.063 -2.776 1.00 0.28 N ATOM 791 CA HIS A 53 6.742 -0.091 -1.905 1.00 0.28 C ATOM 792 C HIS A 53 5.850 0.099 -0.688 1.00 0.31 C ATOM 793 O HIS A 53 4.631 0.098 -0.834 1.00 0.46 O ATOM 794 CB HIS A 53 6.918 1.241 -2.640 1.00 0.35 C ATOM 795 CG HIS A 53 7.892 2.149 -1.931 1.00 0.99 C ATOM 796 ND1 HIS A 53 7.572 3.255 -1.163 1.00 2.12 N ATOM 797 CD2 HIS A 53 9.236 1.926 -1.816 1.00 2.24 C ATOM 798 CE1 HIS A 53 8.709 3.698 -0.596 1.00 2.45 C ATOM 799 NE2 HIS A 53 9.732 2.907 -0.979 1.00 2.57 N ATOM 0 H HIS A 53 5.103 -1.114 -2.670 1.00 0.28 H new ATOM 0 HA HIS A 53 7.727 -0.443 -1.598 1.00 0.28 H new ATOM 0 HB2 HIS A 53 7.270 1.052 -3.654 1.00 0.35 H new ATOM 0 HB3 HIS A 53 5.952 1.739 -2.725 1.00 0.35 H new ATOM 0 HD2 HIS A 53 9.801 1.136 -2.288 1.00 2.24 H new ATOM 0 HE1 HIS A 53 8.790 4.551 0.061 1.00 2.45 H new ATOM 0 HE2 HIS A 53 10.707 3.015 -0.698 1.00 2.57 H new ATOM 808 N CYS A 54 6.442 0.298 0.491 1.00 0.35 N ATOM 809 CA CYS A 54 5.736 0.690 1.692 1.00 0.42 C ATOM 810 C CYS A 54 6.451 1.856 2.350 1.00 0.29 C ATOM 811 O CYS A 54 7.557 2.218 1.943 1.00 0.37 O ATOM 812 CB CYS A 54 5.593 -0.503 2.632 1.00 0.78 C ATOM 813 SG CYS A 54 6.924 -0.771 3.822 1.00 2.02 S ATOM 0 H CYS A 54 7.446 0.187 0.631 1.00 0.35 H new ATOM 0 HA CYS A 54 4.730 1.021 1.436 1.00 0.42 H new ATOM 0 HB2 CYS A 54 4.661 -0.389 3.186 1.00 0.78 H new ATOM 0 HB3 CYS A 54 5.495 -1.403 2.025 1.00 0.78 H new ATOM 818 N CYS A 55 5.785 2.480 3.319 1.00 0.31 N ATOM 819 CA CYS A 55 6.250 3.686 3.980 1.00 0.47 C ATOM 820 C CYS A 55 5.448 3.887 5.258 1.00 0.41 C ATOM 821 O CYS A 55 4.346 3.355 5.385 1.00 0.30 O ATOM 822 CB CYS A 55 6.170 4.895 3.037 1.00 0.64 C ATOM 823 SG CYS A 55 4.680 5.057 2.009 1.00 0.68 S ATOM 0 H CYS A 55 4.887 2.149 3.671 1.00 0.31 H new ATOM 0 HA CYS A 55 7.301 3.582 4.249 1.00 0.47 H new ATOM 0 HB2 CYS A 55 6.263 5.799 3.639 1.00 0.64 H new ATOM 0 HB3 CYS A 55 7.035 4.863 2.374 1.00 0.64 H new ATOM 828 N GLN A 56 6.041 4.606 6.216 1.00 0.72 N ATOM 829 CA GLN A 56 5.572 4.683 7.601 1.00 0.69 C ATOM 830 C GLN A 56 4.726 5.916 7.914 1.00 0.77 C ATOM 831 O GLN A 56 4.203 6.054 9.019 1.00 1.48 O ATOM 832 CB GLN A 56 6.720 4.481 8.605 1.00 0.82 C ATOM 833 CG GLN A 56 7.886 5.465 8.461 1.00 1.70 C ATOM 834 CD GLN A 56 8.853 5.057 7.353 1.00 2.65 C ATOM 835 OE1 GLN A 56 9.480 4.008 7.421 1.00 3.18 O ATOM 836 NE2 GLN A 56 8.965 5.863 6.300 1.00 4.15 N ATOM 0 H GLN A 56 6.879 5.162 6.045 1.00 0.72 H new ATOM 0 HA GLN A 56 4.884 3.846 7.720 1.00 0.69 H new ATOM 0 HB2 GLN A 56 6.318 4.562 9.615 1.00 0.82 H new ATOM 0 HB3 GLN A 56 7.104 3.467 8.496 1.00 0.82 H new ATOM 0 HG2 GLN A 56 7.495 6.460 8.251 1.00 1.70 H new ATOM 0 HG3 GLN A 56 8.425 5.527 9.406 1.00 1.70 H new ATOM 0 HE21 GLN A 56 8.433 6.733 6.264 1.00 4.15 H new ATOM 0 HE22 GLN A 56 9.583 5.611 5.528 1.00 4.15 H new ATOM 845 N SER A 57 4.608 6.819 6.953 1.00 0.76 N ATOM 846 CA SER A 57 3.830 8.045 7.039 1.00 0.67 C ATOM 847 C SER A 57 2.354 7.734 6.753 1.00 0.77 C ATOM 848 O SER A 57 2.050 6.752 6.077 1.00 0.98 O ATOM 849 CB SER A 57 4.424 9.049 6.041 1.00 0.78 C ATOM 850 OG SER A 57 5.163 8.366 5.036 1.00 1.65 O ATOM 0 H SER A 57 5.073 6.712 6.051 1.00 0.76 H new ATOM 0 HA SER A 57 3.874 8.481 8.037 1.00 0.67 H new ATOM 0 HB2 SER A 57 3.625 9.632 5.582 1.00 0.78 H new ATOM 0 HB3 SER A 57 5.072 9.752 6.564 1.00 0.78 H new ATOM 0 HG SER A 57 5.535 9.017 4.405 1.00 1.65 H new ATOM 856 N ASP A 58 1.431 8.561 7.249 1.00 0.71 N ATOM 857 CA ASP A 58 0.031 8.460 6.866 1.00 0.80 C ATOM 858 C ASP A 58 -0.107 8.851 5.395 1.00 0.79 C ATOM 859 O ASP A 58 0.690 9.630 4.876 1.00 0.98 O ATOM 860 CB ASP A 58 -0.816 9.379 7.757 1.00 0.82 C ATOM 861 CG ASP A 58 -0.471 10.835 7.514 1.00 2.00 C ATOM 862 OD1 ASP A 58 0.689 11.172 7.844 1.00 3.27 O ATOM 863 OD2 ASP A 58 -1.366 11.555 7.021 1.00 3.07 O ATOM 0 H ASP A 58 1.633 9.306 7.916 1.00 0.71 H new ATOM 0 HA ASP A 58 -0.323 7.438 6.997 1.00 0.80 H new ATOM 0 HB2 ASP A 58 -1.874 9.213 7.555 1.00 0.82 H new ATOM 0 HB3 ASP A 58 -0.649 9.131 8.805 1.00 0.82 H new ATOM 868 N LYS A 59 -1.118 8.283 4.731 1.00 0.62 N ATOM 869 CA LYS A 59 -1.532 8.634 3.376 1.00 0.57 C ATOM 870 C LYS A 59 -0.330 8.723 2.425 1.00 0.47 C ATOM 871 O LYS A 59 -0.264 9.607 1.577 1.00 0.73 O ATOM 872 CB LYS A 59 -2.354 9.939 3.401 1.00 0.73 C ATOM 873 CG LYS A 59 -3.315 9.996 4.600 1.00 1.22 C ATOM 874 CD LYS A 59 -4.214 11.240 4.614 1.00 1.15 C ATOM 875 CE LYS A 59 -5.421 11.082 3.680 1.00 1.90 C ATOM 876 NZ LYS A 59 -6.423 12.153 3.867 1.00 2.76 N ATOM 0 H LYS A 59 -1.688 7.542 5.139 1.00 0.62 H new ATOM 0 HA LYS A 59 -2.170 7.840 2.987 1.00 0.57 H new ATOM 0 HB2 LYS A 59 -1.677 10.792 3.439 1.00 0.73 H new ATOM 0 HB3 LYS A 59 -2.924 10.025 2.476 1.00 0.73 H new ATOM 0 HG2 LYS A 59 -3.943 9.105 4.593 1.00 1.22 H new ATOM 0 HG3 LYS A 59 -2.734 9.969 5.522 1.00 1.22 H new ATOM 0 HD2 LYS A 59 -4.563 11.425 5.630 1.00 1.15 H new ATOM 0 HD3 LYS A 59 -3.633 12.112 4.313 1.00 1.15 H new ATOM 0 HE2 LYS A 59 -5.079 11.085 2.645 1.00 1.90 H new ATOM 0 HE3 LYS A 59 -5.890 10.114 3.858 1.00 1.90 H new ATOM 0 HZ1 LYS A 59 -7.218 12.002 3.214 1.00 2.76 H new ATOM 0 HZ2 LYS A 59 -6.771 12.135 4.847 1.00 2.76 H new ATOM 0 HZ3 LYS A 59 -5.985 13.076 3.672 1.00 2.76 H new ATOM 890 N CYS A 60 0.624 7.802 2.576 1.00 0.59 N ATOM 891 CA CYS A 60 1.902 7.851 1.874 1.00 0.52 C ATOM 892 C CYS A 60 1.888 6.940 0.651 1.00 0.60 C ATOM 893 O CYS A 60 2.564 7.205 -0.340 1.00 0.74 O ATOM 894 CB CYS A 60 3.032 7.512 2.851 1.00 0.39 C ATOM 895 SG CYS A 60 3.222 5.770 3.302 1.00 0.44 S ATOM 0 H CYS A 60 0.528 6.996 3.194 1.00 0.59 H new ATOM 0 HA CYS A 60 2.076 8.859 1.499 1.00 0.52 H new ATOM 0 HB2 CYS A 60 3.971 7.855 2.417 1.00 0.39 H new ATOM 0 HB3 CYS A 60 2.875 8.085 3.765 1.00 0.39 H new ATOM 900 N ASN A 61 1.080 5.878 0.685 1.00 0.58 N ATOM 901 CA ASN A 61 0.995 4.905 -0.395 1.00 0.62 C ATOM 902 C ASN A 61 0.117 5.392 -1.555 1.00 0.73 C ATOM 903 O ASN A 61 -0.779 4.677 -2.012 1.00 0.93 O ATOM 904 CB ASN A 61 0.513 3.555 0.141 1.00 0.56 C ATOM 905 CG ASN A 61 -0.910 3.608 0.693 1.00 0.47 C ATOM 906 OD1 ASN A 61 -1.337 4.617 1.256 1.00 0.54 O ATOM 907 ND2 ASN A 61 -1.643 2.511 0.577 1.00 0.43 N ATOM 0 H ASN A 61 0.463 5.672 1.471 1.00 0.58 H new ATOM 0 HA ASN A 61 1.999 4.780 -0.802 1.00 0.62 H new ATOM 0 HB2 ASN A 61 0.560 2.815 -0.658 1.00 0.56 H new ATOM 0 HB3 ASN A 61 1.190 3.219 0.927 1.00 0.56 H new ATOM 0 HD21 ASN A 61 -2.588 2.486 0.959 1.00 0.43 H new ATOM 0 HD22 ASN A 61 -1.262 1.691 0.105 1.00 0.43 H new ATOM 914 N TYR A 62 0.385 6.587 -2.079 1.00 0.81 N ATOM 915 CA TYR A 62 -0.084 6.923 -3.416 1.00 1.28 C ATOM 916 C TYR A 62 0.800 6.153 -4.404 1.00 1.81 C ATOM 917 O TYR A 62 1.884 5.714 -4.019 1.00 2.73 O ATOM 918 CB TYR A 62 -0.007 8.439 -3.659 1.00 1.28 C ATOM 919 CG TYR A 62 -1.183 9.043 -4.397 1.00 1.43 C ATOM 920 CD1 TYR A 62 -2.458 8.962 -3.820 1.00 2.08 C ATOM 921 CD2 TYR A 62 -0.985 9.832 -5.546 1.00 2.65 C ATOM 922 CE1 TYR A 62 -3.520 9.716 -4.337 1.00 2.39 C ATOM 923 CE2 TYR A 62 -2.061 10.557 -6.089 1.00 2.70 C ATOM 924 CZ TYR A 62 -3.311 10.543 -5.452 1.00 1.91 C ATOM 925 OH TYR A 62 -4.333 11.304 -5.930 1.00 2.26 O ATOM 0 H TYR A 62 0.913 7.322 -1.608 1.00 0.81 H new ATOM 0 HA TYR A 62 -1.130 6.644 -3.544 1.00 1.28 H new ATOM 0 HB2 TYR A 62 0.090 8.939 -2.695 1.00 1.28 H new ATOM 0 HB3 TYR A 62 0.901 8.653 -4.222 1.00 1.28 H new ATOM 0 HD1 TYR A 62 -2.623 8.314 -2.972 1.00 2.08 H new ATOM 0 HD2 TYR A 62 -0.010 9.880 -6.009 1.00 2.65 H new ATOM 0 HE1 TYR A 62 -4.497 9.661 -3.879 1.00 2.39 H new ATOM 0 HE2 TYR A 62 -1.925 11.125 -6.997 1.00 2.70 H new ATOM 0 HH TYR A 62 -4.023 11.819 -6.704 1.00 2.26 H new TER 935 TYR A 62