USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=19 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 7 GLN : amide:sc= 2.53 K(o=4.2,f=-4.1!) USER MOD Set 1.2: A 8 SER OG : rot 69:sc= 1.7 USER MOD Set 2.1: A 5 ASN : amide:sc= -0.654 K(o=0.58,f=-1.9) USER MOD Set 2.2: A 13 THR OG1 : rot 129:sc= 1.24 USER MOD Set 3.1: A 4 TYR OH : rot 108:sc= 1.14 USER MOD Set 3.2: A 62 TYR OH : rot 180:sc= 0.0326 USER MOD Single : A 1 ARG N :NH3+ -172:sc= 1.28 (180deg=1.21) USER MOD Single : A 6 HIS : no HE2:sc= 0.00604 K(o=0.006,f=-2.1!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -76:sc= 1.02 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0387 USER MOD Single : A 15 LYS NZ :NH3+ -161:sc= 1.28 (180deg=0.961) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0206 USER MOD Single : A 22 ASN : amide:sc= -0.356 K(o=-0.36,f=-0.93) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0886 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 142:sc= 1.64 (180deg=0.318) USER MOD Single : A 28 TYR OH : rot 68:sc= 0.0696 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.007) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 161:sc= 1.25 (180deg=0.95) USER MOD Single : A 47 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0321) USER MOD Single : A 53 HIS : no HD1:sc= -0.149 X(o=-0.15,f=-0.57) USER MOD Single : A 56 GLN : amide:sc= -0.181 K(o=-0.18,f=-1.8) USER MOD Single : A 57 SER OG : rot 180:sc= -0.111 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 1.36 K(o=1.4,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.131 4.805 11.975 1.00 0.52 N ATOM 2 CA ARG A 1 -3.417 5.302 10.781 1.00 0.46 C ATOM 3 C ARG A 1 -4.461 5.518 9.676 1.00 0.37 C ATOM 4 O ARG A 1 -5.507 4.883 9.743 1.00 0.54 O ATOM 5 CB ARG A 1 -2.318 4.288 10.411 1.00 0.74 C ATOM 6 CG ARG A 1 -1.487 4.580 9.159 1.00 1.58 C ATOM 7 CD ARG A 1 -0.434 5.667 9.393 1.00 1.03 C ATOM 8 NE ARG A 1 0.859 5.233 8.846 1.00 1.44 N ATOM 9 CZ ARG A 1 1.209 5.221 7.554 1.00 3.11 C ATOM 10 NH1 ARG A 1 0.378 5.711 6.644 1.00 4.48 N ATOM 11 NH2 ARG A 1 2.399 4.731 7.209 1.00 3.46 N ATOM 0 H1 ARG A 1 -3.477 4.776 12.783 1.00 0.52 H new ATOM 0 H2 ARG A 1 -4.925 5.440 12.194 1.00 0.52 H new ATOM 0 H3 ARG A 1 -4.494 3.848 11.789 1.00 0.52 H new ATOM 0 HA ARG A 1 -2.915 6.255 10.950 1.00 0.46 H new ATOM 0 HB2 ARG A 1 -1.636 4.206 11.257 1.00 0.74 H new ATOM 0 HB3 ARG A 1 -2.788 3.313 10.284 1.00 0.74 H new ATOM 0 HG2 ARG A 1 -0.993 3.665 8.833 1.00 1.58 H new ATOM 0 HG3 ARG A 1 -2.150 4.889 8.351 1.00 1.58 H new ATOM 0 HD2 ARG A 1 -0.746 6.597 8.918 1.00 1.03 H new ATOM 0 HD3 ARG A 1 -0.338 5.870 10.460 1.00 1.03 H new ATOM 0 HE ARG A 1 1.557 4.910 9.516 1.00 1.44 H new ATOM 0 HH11 ARG A 1 -0.523 6.095 6.930 1.00 4.48 H new ATOM 0 HH12 ARG A 1 0.640 5.704 5.658 1.00 4.48 H new ATOM 0 HH21 ARG A 1 3.030 4.371 7.925 1.00 3.46 H new ATOM 0 HH22 ARG A 1 2.679 4.715 6.228 1.00 3.46 H new ATOM 25 N ILE A 2 -4.232 6.426 8.720 1.00 0.31 N ATOM 26 CA ILE A 2 -5.142 6.705 7.606 1.00 0.36 C ATOM 27 C ILE A 2 -4.347 6.522 6.315 1.00 0.47 C ATOM 28 O ILE A 2 -3.214 7.006 6.247 1.00 0.52 O ATOM 29 CB ILE A 2 -5.671 8.150 7.705 1.00 0.49 C ATOM 30 CG1 ILE A 2 -6.351 8.477 9.049 1.00 0.66 C ATOM 31 CG2 ILE A 2 -6.592 8.507 6.531 1.00 0.67 C ATOM 32 CD1 ILE A 2 -7.627 7.673 9.322 1.00 1.37 C ATOM 0 H ILE A 2 -3.389 7.000 8.700 1.00 0.31 H new ATOM 0 HA ILE A 2 -5.999 6.032 7.628 1.00 0.36 H new ATOM 0 HB ILE A 2 -4.781 8.777 7.651 1.00 0.49 H new ATOM 0 HG12 ILE A 2 -5.641 8.295 9.856 1.00 0.66 H new ATOM 0 HG13 ILE A 2 -6.593 9.540 9.071 1.00 0.66 H new ATOM 0 HG21 ILE A 2 -6.941 9.534 6.642 1.00 0.67 H new ATOM 0 HG22 ILE A 2 -6.042 8.410 5.595 1.00 0.67 H new ATOM 0 HG23 ILE A 2 -7.448 7.832 6.521 1.00 0.67 H new ATOM 0 HD11 ILE A 2 -8.041 7.964 10.287 1.00 1.37 H new ATOM 0 HD12 ILE A 2 -8.358 7.873 8.538 1.00 1.37 H new ATOM 0 HD13 ILE A 2 -7.391 6.609 9.335 1.00 1.37 H new ATOM 44 N CYS A 3 -4.914 5.831 5.316 1.00 0.57 N ATOM 45 CA CYS A 3 -4.214 5.483 4.075 1.00 0.64 C ATOM 46 C CYS A 3 -5.175 5.363 2.902 1.00 0.59 C ATOM 47 O CYS A 3 -6.383 5.224 3.091 1.00 0.66 O ATOM 48 CB CYS A 3 -3.404 4.196 4.262 1.00 0.66 C ATOM 49 SG CYS A 3 -1.872 4.561 5.121 1.00 1.30 S ATOM 0 H CYS A 3 -5.877 5.497 5.348 1.00 0.57 H new ATOM 0 HA CYS A 3 -3.524 6.294 3.841 1.00 0.64 H new ATOM 0 HB2 CYS A 3 -3.985 3.469 4.829 1.00 0.66 H new ATOM 0 HB3 CYS A 3 -3.190 3.746 3.292 1.00 0.66 H new ATOM 54 N TYR A 4 -4.630 5.442 1.686 1.00 0.57 N ATOM 55 CA TYR A 4 -5.381 5.375 0.445 1.00 0.60 C ATOM 56 C TYR A 4 -5.529 3.908 0.036 1.00 0.61 C ATOM 57 O TYR A 4 -4.609 3.116 0.260 1.00 0.66 O ATOM 58 CB TYR A 4 -4.689 6.222 -0.632 1.00 0.75 C ATOM 59 CG TYR A 4 -4.942 7.726 -0.535 1.00 0.88 C ATOM 60 CD1 TYR A 4 -4.652 8.440 0.643 1.00 1.92 C ATOM 61 CD2 TYR A 4 -5.493 8.416 -1.630 1.00 1.93 C ATOM 62 CE1 TYR A 4 -5.047 9.787 0.768 1.00 2.17 C ATOM 63 CE2 TYR A 4 -5.851 9.765 -1.523 1.00 2.14 C ATOM 64 CZ TYR A 4 -5.644 10.447 -0.317 1.00 1.60 C ATOM 65 OH TYR A 4 -6.092 11.726 -0.190 1.00 2.10 O ATOM 0 H TYR A 4 -3.627 5.557 1.541 1.00 0.57 H new ATOM 0 HA TYR A 4 -6.381 5.789 0.576 1.00 0.60 H new ATOM 0 HB2 TYR A 4 -3.615 6.046 -0.576 1.00 0.75 H new ATOM 0 HB3 TYR A 4 -5.019 5.876 -1.612 1.00 0.75 H new ATOM 0 HD1 TYR A 4 -4.126 7.955 1.452 1.00 1.92 H new ATOM 0 HD2 TYR A 4 -5.642 7.898 -2.566 1.00 1.93 H new ATOM 0 HE1 TYR A 4 -4.890 10.311 1.699 1.00 2.17 H new ATOM 0 HE2 TYR A 4 -6.286 10.279 -2.368 1.00 2.14 H new ATOM 0 HH TYR A 4 -5.498 12.331 -0.681 1.00 2.10 H new ATOM 75 N ASN A 5 -6.684 3.551 -0.546 1.00 0.63 N ATOM 76 CA ASN A 5 -7.005 2.176 -0.971 1.00 0.64 C ATOM 77 C ASN A 5 -7.471 2.068 -2.429 1.00 0.69 C ATOM 78 O ASN A 5 -7.860 0.988 -2.855 1.00 1.06 O ATOM 79 CB ASN A 5 -8.065 1.556 -0.048 1.00 0.77 C ATOM 80 CG ASN A 5 -9.372 2.340 -0.047 1.00 0.96 C ATOM 81 OD1 ASN A 5 -10.246 2.155 -0.888 1.00 1.95 O ATOM 82 ND2 ASN A 5 -9.505 3.228 0.931 1.00 1.61 N ATOM 0 H ASN A 5 -7.433 4.217 -0.738 1.00 0.63 H new ATOM 0 HA ASN A 5 -6.069 1.623 -0.897 1.00 0.64 H new ATOM 0 HB2 ASN A 5 -8.261 0.531 -0.363 1.00 0.77 H new ATOM 0 HB3 ASN A 5 -7.673 1.508 0.968 1.00 0.77 H new ATOM 0 HD21 ASN A 5 -10.357 3.785 1.002 1.00 1.61 H new ATOM 0 HD22 ASN A 5 -8.756 3.353 1.612 1.00 1.61 H new ATOM 89 N HIS A 6 -7.464 3.157 -3.202 1.00 0.73 N ATOM 90 CA HIS A 6 -8.004 3.104 -4.559 1.00 0.78 C ATOM 91 C HIS A 6 -7.131 2.285 -5.501 1.00 0.76 C ATOM 92 O HIS A 6 -5.903 2.343 -5.461 1.00 0.91 O ATOM 93 CB HIS A 6 -8.211 4.491 -5.165 1.00 0.95 C ATOM 94 CG HIS A 6 -6.940 5.294 -5.265 1.00 1.09 C ATOM 95 ND1 HIS A 6 -6.014 5.267 -6.303 1.00 2.08 N ATOM 96 CD2 HIS A 6 -6.434 6.062 -4.258 1.00 1.31 C ATOM 97 CE1 HIS A 6 -4.978 6.061 -5.927 1.00 1.78 C ATOM 98 NE2 HIS A 6 -5.225 6.537 -4.702 1.00 1.02 N ATOM 0 H HIS A 6 -7.099 4.066 -2.918 1.00 0.73 H new ATOM 0 HA HIS A 6 -8.973 2.616 -4.455 1.00 0.78 H new ATOM 0 HB2 HIS A 6 -8.644 4.384 -6.160 1.00 0.95 H new ATOM 0 HB3 HIS A 6 -8.933 5.040 -4.560 1.00 0.95 H new ATOM 0 HD1 HIS A 6 -6.097 4.750 -7.178 1.00 2.08 H new ATOM 0 HD2 HIS A 6 -6.894 6.258 -3.300 1.00 1.31 H new ATOM 0 HE1 HIS A 6 -4.100 6.273 -6.519 1.00 1.78 H new ATOM 107 N GLN A 7 -7.794 1.619 -6.437 1.00 0.80 N ATOM 108 CA GLN A 7 -7.142 0.890 -7.504 1.00 0.85 C ATOM 109 C GLN A 7 -6.414 1.855 -8.452 1.00 0.80 C ATOM 110 O GLN A 7 -6.364 3.079 -8.243 1.00 1.19 O ATOM 111 CB GLN A 7 -8.214 0.040 -8.229 1.00 1.53 C ATOM 112 CG GLN A 7 -8.026 -1.460 -7.956 1.00 1.59 C ATOM 113 CD GLN A 7 -6.787 -2.019 -8.653 1.00 2.78 C ATOM 114 OE1 GLN A 7 -6.437 -1.575 -9.745 1.00 4.00 O ATOM 115 NE2 GLN A 7 -6.108 -2.982 -8.045 1.00 3.69 N ATOM 0 H GLN A 7 -8.812 1.572 -6.472 1.00 0.80 H new ATOM 0 HA GLN A 7 -6.377 0.223 -7.106 1.00 0.85 H new ATOM 0 HB2 GLN A 7 -9.207 0.348 -7.901 1.00 1.53 H new ATOM 0 HB3 GLN A 7 -8.161 0.225 -9.302 1.00 1.53 H new ATOM 0 HG2 GLN A 7 -7.943 -1.625 -6.882 1.00 1.59 H new ATOM 0 HG3 GLN A 7 -8.908 -2.003 -8.295 1.00 1.59 H new ATOM 0 HE21 GLN A 7 -6.420 -3.332 -7.139 1.00 3.69 H new ATOM 0 HE22 GLN A 7 -5.274 -3.372 -8.483 1.00 3.69 H new ATOM 124 N SER A 8 -5.882 1.281 -9.533 1.00 0.86 N ATOM 125 CA SER A 8 -5.543 1.993 -10.751 1.00 1.21 C ATOM 126 C SER A 8 -6.768 2.765 -11.233 1.00 1.87 C ATOM 127 O SER A 8 -7.877 2.242 -11.156 1.00 2.19 O ATOM 128 CB SER A 8 -5.120 1.000 -11.845 1.00 1.14 C ATOM 129 OG SER A 8 -4.662 -0.218 -11.297 1.00 1.53 O ATOM 0 H SER A 8 -5.673 0.284 -9.579 1.00 0.86 H new ATOM 0 HA SER A 8 -4.719 2.676 -10.547 1.00 1.21 H new ATOM 0 HB2 SER A 8 -5.964 0.806 -12.507 1.00 1.14 H new ATOM 0 HB3 SER A 8 -4.333 1.444 -12.454 1.00 1.14 H new ATOM 0 HG SER A 8 -5.415 -0.699 -10.893 1.00 1.53 H new ATOM 135 N THR A 9 -6.570 3.977 -11.755 1.00 2.53 N ATOM 136 CA THR A 9 -7.500 4.589 -12.697 1.00 3.28 C ATOM 137 C THR A 9 -8.929 4.692 -12.140 1.00 2.20 C ATOM 138 O THR A 9 -9.900 4.645 -12.892 1.00 2.72 O ATOM 139 CB THR A 9 -7.429 3.787 -14.012 1.00 4.64 C ATOM 140 OG1 THR A 9 -6.098 3.348 -14.235 1.00 5.70 O ATOM 141 CG2 THR A 9 -7.861 4.587 -15.246 1.00 6.19 C ATOM 0 H THR A 9 -5.761 4.558 -11.535 1.00 2.53 H new ATOM 0 HA THR A 9 -7.209 5.623 -12.881 1.00 3.28 H new ATOM 0 HB THR A 9 -8.122 2.955 -13.888 1.00 4.64 H new ATOM 0 HG1 THR A 9 -6.058 2.837 -15.071 1.00 5.70 H new ATOM 0 HG21 THR A 9 -7.785 3.958 -16.133 1.00 6.19 H new ATOM 0 HG22 THR A 9 -8.893 4.917 -15.123 1.00 6.19 H new ATOM 0 HG23 THR A 9 -7.213 5.456 -15.361 1.00 6.19 H new ATOM 149 N THR A 10 -9.052 4.825 -10.817 1.00 1.43 N ATOM 150 CA THR A 10 -10.322 4.844 -10.107 1.00 1.37 C ATOM 151 C THR A 10 -10.342 6.005 -9.117 1.00 1.04 C ATOM 152 O THR A 10 -9.300 6.576 -8.795 1.00 1.00 O ATOM 153 CB THR A 10 -10.556 3.494 -9.412 1.00 2.62 C ATOM 154 OG1 THR A 10 -9.337 3.013 -8.886 1.00 3.36 O ATOM 155 CG2 THR A 10 -11.099 2.461 -10.402 1.00 2.90 C ATOM 0 H THR A 10 -8.247 4.925 -10.199 1.00 1.43 H new ATOM 0 HA THR A 10 -11.138 4.995 -10.814 1.00 1.37 H new ATOM 0 HB THR A 10 -11.282 3.644 -8.613 1.00 2.62 H new ATOM 0 HG1 THR A 10 -8.784 2.658 -9.613 1.00 3.36 H new ATOM 0 HG21 THR A 10 -11.257 1.513 -9.888 1.00 2.90 H new ATOM 0 HG22 THR A 10 -12.045 2.813 -10.813 1.00 2.90 H new ATOM 0 HG23 THR A 10 -10.382 2.320 -11.211 1.00 2.90 H new ATOM 163 N ARG A 11 -11.547 6.377 -8.671 1.00 1.21 N ATOM 164 CA ARG A 11 -11.740 7.493 -7.759 1.00 1.19 C ATOM 165 C ARG A 11 -10.857 7.310 -6.522 1.00 1.01 C ATOM 166 O ARG A 11 -10.769 6.210 -5.981 1.00 1.13 O ATOM 167 CB ARG A 11 -13.224 7.592 -7.380 1.00 1.65 C ATOM 168 CG ARG A 11 -13.602 8.883 -6.635 1.00 1.83 C ATOM 169 CD ARG A 11 -13.430 10.165 -7.465 1.00 2.32 C ATOM 170 NE ARG A 11 -14.161 10.091 -8.742 1.00 3.47 N ATOM 171 CZ ARG A 11 -14.077 10.982 -9.744 1.00 5.00 C ATOM 172 NH1 ARG A 11 -13.315 12.073 -9.609 1.00 5.70 N ATOM 173 NH2 ARG A 11 -14.758 10.773 -10.878 1.00 6.49 N ATOM 0 H ARG A 11 -12.413 5.907 -8.937 1.00 1.21 H new ATOM 0 HA ARG A 11 -11.448 8.425 -8.244 1.00 1.19 H new ATOM 0 HB2 ARG A 11 -13.824 7.521 -8.287 1.00 1.65 H new ATOM 0 HB3 ARG A 11 -13.486 6.737 -6.757 1.00 1.65 H new ATOM 0 HG2 ARG A 11 -14.640 8.811 -6.310 1.00 1.83 H new ATOM 0 HG3 ARG A 11 -12.991 8.962 -5.735 1.00 1.83 H new ATOM 0 HD2 ARG A 11 -13.786 11.020 -6.891 1.00 2.32 H new ATOM 0 HD3 ARG A 11 -12.371 10.332 -7.661 1.00 2.32 H new ATOM 0 HE ARG A 11 -14.784 9.295 -8.877 1.00 3.47 H new ATOM 0 HH11 ARG A 11 -12.797 12.229 -8.744 1.00 5.70 H new ATOM 0 HH12 ARG A 11 -13.252 12.749 -10.371 1.00 5.70 H new ATOM 0 HH21 ARG A 11 -15.338 9.940 -10.979 1.00 6.49 H new ATOM 0 HH22 ARG A 11 -14.697 11.447 -11.641 1.00 6.49 H new ATOM 187 N ALA A 12 -10.199 8.385 -6.087 1.00 1.01 N ATOM 188 CA ALA A 12 -9.405 8.374 -4.872 1.00 1.13 C ATOM 189 C ALA A 12 -10.291 8.011 -3.678 1.00 0.91 C ATOM 190 O ALA A 12 -11.301 8.673 -3.448 1.00 1.23 O ATOM 191 CB ALA A 12 -8.763 9.746 -4.668 1.00 1.62 C ATOM 0 H ALA A 12 -10.205 9.283 -6.570 1.00 1.01 H new ATOM 0 HA ALA A 12 -8.616 7.627 -4.958 1.00 1.13 H new ATOM 0 HB1 ALA A 12 -8.167 9.737 -3.755 1.00 1.62 H new ATOM 0 HB2 ALA A 12 -8.121 9.977 -5.518 1.00 1.62 H new ATOM 0 HB3 ALA A 12 -9.542 10.504 -4.585 1.00 1.62 H new ATOM 197 N THR A 13 -9.903 6.979 -2.923 1.00 0.66 N ATOM 198 CA THR A 13 -10.567 6.540 -1.710 1.00 0.62 C ATOM 199 C THR A 13 -9.523 6.365 -0.610 1.00 0.57 C ATOM 200 O THR A 13 -8.419 5.864 -0.857 1.00 0.61 O ATOM 201 CB THR A 13 -11.293 5.212 -1.951 1.00 0.81 C ATOM 202 OG1 THR A 13 -10.414 4.277 -2.546 1.00 0.95 O ATOM 203 CG2 THR A 13 -12.499 5.393 -2.876 1.00 0.92 C ATOM 0 H THR A 13 -9.088 6.412 -3.155 1.00 0.66 H new ATOM 0 HA THR A 13 -11.302 7.287 -1.410 1.00 0.62 H new ATOM 0 HB THR A 13 -11.636 4.850 -0.982 1.00 0.81 H new ATOM 0 HG1 THR A 13 -10.440 3.437 -2.042 1.00 0.95 H new ATOM 0 HG21 THR A 13 -12.990 4.432 -3.025 1.00 0.92 H new ATOM 0 HG22 THR A 13 -13.202 6.094 -2.425 1.00 0.92 H new ATOM 0 HG23 THR A 13 -12.165 5.783 -3.837 1.00 0.92 H new ATOM 211 N THR A 14 -9.894 6.776 0.603 1.00 0.58 N ATOM 212 CA THR A 14 -9.138 6.634 1.832 1.00 0.59 C ATOM 213 C THR A 14 -9.807 5.573 2.706 1.00 0.58 C ATOM 214 O THR A 14 -10.946 5.181 2.447 1.00 0.86 O ATOM 215 CB THR A 14 -9.089 8.002 2.530 1.00 0.80 C ATOM 216 OG1 THR A 14 -10.343 8.645 2.389 1.00 0.93 O ATOM 217 CG2 THR A 14 -8.001 8.877 1.904 1.00 0.82 C ATOM 0 H THR A 14 -10.787 7.245 0.755 1.00 0.58 H new ATOM 0 HA THR A 14 -8.116 6.310 1.635 1.00 0.59 H new ATOM 0 HB THR A 14 -8.863 7.853 3.586 1.00 0.80 H new ATOM 0 HG1 THR A 14 -10.315 9.517 2.835 1.00 0.93 H new ATOM 0 HG21 THR A 14 -7.977 9.843 2.408 1.00 0.82 H new ATOM 0 HG22 THR A 14 -7.033 8.387 2.012 1.00 0.82 H new ATOM 0 HG23 THR A 14 -8.217 9.025 0.846 1.00 0.82 H new ATOM 225 N LYS A 15 -9.089 5.061 3.708 1.00 0.52 N ATOM 226 CA LYS A 15 -9.641 4.240 4.776 1.00 0.51 C ATOM 227 C LYS A 15 -8.680 4.320 5.958 1.00 0.46 C ATOM 228 O LYS A 15 -7.578 4.862 5.850 1.00 0.51 O ATOM 229 CB LYS A 15 -9.827 2.782 4.312 1.00 0.56 C ATOM 230 CG LYS A 15 -11.006 2.011 4.933 1.00 1.69 C ATOM 231 CD LYS A 15 -10.617 0.813 5.817 1.00 2.69 C ATOM 232 CE LYS A 15 -9.694 -0.193 5.101 1.00 3.42 C ATOM 233 NZ LYS A 15 -8.383 -0.333 5.777 1.00 4.94 N ATOM 0 H LYS A 15 -8.084 5.212 3.797 1.00 0.52 H new ATOM 0 HA LYS A 15 -10.627 4.606 5.064 1.00 0.51 H new ATOM 0 HB2 LYS A 15 -9.951 2.781 3.229 1.00 0.56 H new ATOM 0 HB3 LYS A 15 -8.909 2.235 4.528 1.00 0.56 H new ATOM 0 HG2 LYS A 15 -11.598 2.705 5.530 1.00 1.69 H new ATOM 0 HG3 LYS A 15 -11.649 1.654 4.129 1.00 1.69 H new ATOM 0 HD2 LYS A 15 -10.119 1.178 6.715 1.00 2.69 H new ATOM 0 HD3 LYS A 15 -11.522 0.299 6.141 1.00 2.69 H new ATOM 0 HE2 LYS A 15 -10.184 -1.166 5.058 1.00 3.42 H new ATOM 0 HE3 LYS A 15 -9.537 0.130 4.072 1.00 3.42 H new ATOM 0 HZ1 LYS A 15 -7.695 -0.748 5.117 1.00 4.94 H new ATOM 0 HZ2 LYS A 15 -8.049 0.603 6.083 1.00 4.94 H new ATOM 0 HZ3 LYS A 15 -8.484 -0.953 6.606 1.00 4.94 H new ATOM 247 N SER A 16 -9.109 3.747 7.079 1.00 0.49 N ATOM 248 CA SER A 16 -8.279 3.600 8.266 1.00 0.47 C ATOM 249 C SER A 16 -7.234 2.501 8.039 1.00 0.52 C ATOM 250 O SER A 16 -7.337 1.722 7.087 1.00 0.97 O ATOM 251 CB SER A 16 -9.169 3.299 9.480 1.00 0.96 C ATOM 252 OG SER A 16 -8.406 3.290 10.671 1.00 1.14 O ATOM 0 H SER A 16 -10.050 3.369 7.188 1.00 0.49 H new ATOM 0 HA SER A 16 -7.743 4.529 8.463 1.00 0.47 H new ATOM 0 HB2 SER A 16 -9.958 4.048 9.553 1.00 0.96 H new ATOM 0 HB3 SER A 16 -9.658 2.334 9.348 1.00 0.96 H new ATOM 0 HG SER A 16 -8.991 3.098 11.433 1.00 1.14 H new ATOM 258 N CYS A 17 -6.249 2.421 8.930 1.00 0.40 N ATOM 259 CA CYS A 17 -5.184 1.430 8.977 1.00 0.76 C ATOM 260 C CYS A 17 -4.730 1.328 10.430 1.00 0.55 C ATOM 261 O CYS A 17 -4.749 2.331 11.149 1.00 0.45 O ATOM 262 CB CYS A 17 -4.030 1.863 8.069 1.00 1.21 C ATOM 263 SG CYS A 17 -2.422 1.063 8.366 1.00 2.59 S ATOM 0 H CYS A 17 -6.171 3.096 9.691 1.00 0.40 H new ATOM 0 HA CYS A 17 -5.530 0.459 8.623 1.00 0.76 H new ATOM 0 HB2 CYS A 17 -4.320 1.674 7.035 1.00 1.21 H new ATOM 0 HB3 CYS A 17 -3.900 2.940 8.172 1.00 1.21 H new ATOM 268 N GLU A 20 -4.358 0.129 10.873 1.00 0.78 N ATOM 269 CA GLU A 20 -3.856 -0.109 12.215 1.00 0.77 C ATOM 270 C GLU A 20 -2.344 0.125 12.280 1.00 0.61 C ATOM 271 O GLU A 20 -1.891 0.963 13.057 1.00 0.63 O ATOM 272 CB GLU A 20 -4.310 -1.496 12.688 1.00 1.07 C ATOM 273 CG GLU A 20 -3.890 -2.686 11.812 1.00 1.31 C ATOM 274 CD GLU A 20 -4.866 -3.838 11.999 1.00 2.07 C ATOM 275 OE1 GLU A 20 -4.675 -4.590 12.976 1.00 2.73 O ATOM 276 OE2 GLU A 20 -5.808 -3.907 11.180 1.00 3.04 O ATOM 0 H GLU A 20 -4.399 -0.713 10.298 1.00 0.78 H new ATOM 0 HA GLU A 20 -4.279 0.610 12.917 1.00 0.77 H new ATOM 0 HB2 GLU A 20 -3.922 -1.658 13.694 1.00 1.07 H new ATOM 0 HB3 GLU A 20 -5.397 -1.493 12.762 1.00 1.07 H new ATOM 0 HG2 GLU A 20 -3.865 -2.386 10.764 1.00 1.31 H new ATOM 0 HG3 GLU A 20 -2.882 -3.006 12.077 1.00 1.31 H new ATOM 283 N GLU A 21 -1.575 -0.597 11.460 1.00 0.60 N ATOM 284 CA GLU A 21 -0.120 -0.526 11.446 1.00 0.58 C ATOM 285 C GLU A 21 0.412 0.897 11.247 1.00 0.63 C ATOM 286 O GLU A 21 -0.240 1.774 10.681 1.00 0.73 O ATOM 287 CB GLU A 21 0.454 -1.444 10.358 1.00 0.76 C ATOM 288 CG GLU A 21 0.163 -2.924 10.632 1.00 0.93 C ATOM 289 CD GLU A 21 0.920 -3.872 9.709 1.00 2.15 C ATOM 290 OE1 GLU A 21 2.149 -3.689 9.574 1.00 3.34 O ATOM 291 OE2 GLU A 21 0.253 -4.754 9.128 1.00 2.77 O ATOM 0 H GLU A 21 -1.956 -1.255 10.780 1.00 0.60 H new ATOM 0 HA GLU A 21 0.209 -0.861 12.430 1.00 0.58 H new ATOM 0 HB2 GLU A 21 0.033 -1.166 9.392 1.00 0.76 H new ATOM 0 HB3 GLU A 21 1.532 -1.294 10.291 1.00 0.76 H new ATOM 0 HG2 GLU A 21 0.422 -3.152 11.666 1.00 0.93 H new ATOM 0 HG3 GLU A 21 -0.907 -3.102 10.525 1.00 0.93 H new ATOM 298 N ASN A 22 1.656 1.095 11.682 1.00 0.67 N ATOM 299 CA ASN A 22 2.389 2.336 11.488 1.00 0.79 C ATOM 300 C ASN A 22 2.721 2.546 10.007 1.00 0.68 C ATOM 301 O ASN A 22 2.891 3.690 9.582 1.00 0.68 O ATOM 302 CB ASN A 22 3.654 2.323 12.361 1.00 1.02 C ATOM 303 CG ASN A 22 4.550 3.559 12.217 1.00 1.67 C ATOM 304 OD1 ASN A 22 5.767 3.449 12.288 1.00 3.27 O ATOM 305 ND2 ASN A 22 3.987 4.752 12.047 1.00 2.25 N ATOM 0 H ASN A 22 2.187 0.384 12.186 1.00 0.67 H new ATOM 0 HA ASN A 22 1.767 3.177 11.796 1.00 0.79 H new ATOM 0 HB2 ASN A 22 3.356 2.228 13.405 1.00 1.02 H new ATOM 0 HB3 ASN A 22 4.239 1.437 12.114 1.00 1.02 H new ATOM 0 HD21 ASN A 22 4.570 5.586 11.975 1.00 2.25 H new ATOM 0 HD22 ASN A 22 2.972 4.833 11.989 1.00 2.25 H new ATOM 312 N SER A 23 2.790 1.477 9.210 1.00 0.57 N ATOM 313 CA SER A 23 3.195 1.492 7.819 1.00 0.52 C ATOM 314 C SER A 23 1.974 1.373 6.919 1.00 0.49 C ATOM 315 O SER A 23 0.907 0.917 7.330 1.00 0.58 O ATOM 316 CB SER A 23 4.135 0.304 7.582 1.00 0.55 C ATOM 317 OG SER A 23 3.824 -0.728 8.507 1.00 1.04 O ATOM 0 H SER A 23 2.553 0.541 9.539 1.00 0.57 H new ATOM 0 HA SER A 23 3.703 2.428 7.587 1.00 0.52 H new ATOM 0 HB2 SER A 23 4.028 -0.062 6.561 1.00 0.55 H new ATOM 0 HB3 SER A 23 5.173 0.616 7.702 1.00 0.55 H new ATOM 0 HG SER A 23 4.421 -1.491 8.359 1.00 1.04 H new ATOM 323 N CYS A 24 2.171 1.780 5.668 1.00 0.42 N ATOM 324 CA CYS A 24 1.257 1.468 4.577 1.00 0.47 C ATOM 325 C CYS A 24 2.070 1.140 3.342 1.00 0.36 C ATOM 326 O CYS A 24 3.276 1.390 3.334 1.00 0.41 O ATOM 327 CB CYS A 24 0.299 2.628 4.326 1.00 0.68 C ATOM 328 SG CYS A 24 -0.965 2.780 5.595 1.00 1.40 S ATOM 0 H CYS A 24 2.975 2.339 5.383 1.00 0.42 H new ATOM 0 HA CYS A 24 0.646 0.604 4.840 1.00 0.47 H new ATOM 0 HB2 CYS A 24 0.867 3.557 4.273 1.00 0.68 H new ATOM 0 HB3 CYS A 24 -0.181 2.493 3.357 1.00 0.68 H new ATOM 333 N TYR A 25 1.422 0.587 2.311 1.00 0.36 N ATOM 334 CA TYR A 25 2.109 0.073 1.142 1.00 0.36 C ATOM 335 C TYR A 25 1.337 0.290 -0.153 1.00 0.30 C ATOM 336 O TYR A 25 0.160 0.678 -0.161 1.00 0.34 O ATOM 337 CB TYR A 25 2.473 -1.410 1.333 1.00 0.46 C ATOM 338 CG TYR A 25 1.347 -2.387 1.041 1.00 0.47 C ATOM 339 CD1 TYR A 25 0.304 -2.552 1.968 1.00 1.73 C ATOM 340 CD2 TYR A 25 1.351 -3.147 -0.144 1.00 1.76 C ATOM 341 CE1 TYR A 25 -0.734 -3.464 1.710 1.00 1.76 C ATOM 342 CE2 TYR A 25 0.300 -4.042 -0.409 1.00 1.80 C ATOM 343 CZ TYR A 25 -0.744 -4.198 0.513 1.00 0.70 C ATOM 344 OH TYR A 25 -1.741 -5.089 0.252 1.00 0.90 O ATOM 0 H TYR A 25 0.408 0.488 2.272 1.00 0.36 H new ATOM 0 HA TYR A 25 3.029 0.650 1.043 1.00 0.36 H new ATOM 0 HB2 TYR A 25 3.318 -1.648 0.687 1.00 0.46 H new ATOM 0 HB3 TYR A 25 2.806 -1.558 2.360 1.00 0.46 H new ATOM 0 HD1 TYR A 25 0.300 -1.976 2.882 1.00 1.73 H new ATOM 0 HD2 TYR A 25 2.162 -3.042 -0.850 1.00 1.76 H new ATOM 0 HE1 TYR A 25 -1.525 -3.600 2.433 1.00 1.76 H new ATOM 0 HE2 TYR A 25 0.297 -4.612 -1.327 1.00 1.80 H new ATOM 0 HH TYR A 25 -1.587 -5.505 -0.622 1.00 0.90 H new ATOM 354 N LYS A 26 2.074 0.026 -1.234 1.00 0.32 N ATOM 355 CA LYS A 26 1.698 0.108 -2.626 1.00 0.29 C ATOM 356 C LYS A 26 2.249 -1.160 -3.285 1.00 0.30 C ATOM 357 O LYS A 26 3.418 -1.481 -3.075 1.00 0.39 O ATOM 358 CB LYS A 26 2.321 1.392 -3.209 1.00 0.46 C ATOM 359 CG LYS A 26 1.264 2.310 -3.831 1.00 1.15 C ATOM 360 CD LYS A 26 0.748 1.758 -5.167 1.00 1.88 C ATOM 361 CE LYS A 26 1.685 1.998 -6.359 1.00 1.64 C ATOM 362 NZ LYS A 26 1.667 3.390 -6.855 1.00 1.97 N ATOM 0 H LYS A 26 3.042 -0.280 -1.134 1.00 0.32 H new ATOM 0 HA LYS A 26 0.622 0.162 -2.789 1.00 0.29 H new ATOM 0 HB2 LYS A 26 2.849 1.929 -2.421 1.00 0.46 H new ATOM 0 HB3 LYS A 26 3.060 1.126 -3.965 1.00 0.46 H new ATOM 0 HG2 LYS A 26 0.430 2.426 -3.139 1.00 1.15 H new ATOM 0 HG3 LYS A 26 1.689 3.301 -3.987 1.00 1.15 H new ATOM 0 HD2 LYS A 26 0.581 0.686 -5.063 1.00 1.88 H new ATOM 0 HD3 LYS A 26 -0.219 2.212 -5.384 1.00 1.88 H new ATOM 0 HE2 LYS A 26 2.703 1.738 -6.068 1.00 1.64 H new ATOM 0 HE3 LYS A 26 1.404 1.328 -7.172 1.00 1.64 H new ATOM 0 HZ1 LYS A 26 2.321 3.481 -7.658 1.00 1.97 H new ATOM 0 HZ2 LYS A 26 0.705 3.637 -7.162 1.00 1.97 H new ATOM 0 HZ3 LYS A 26 1.963 4.034 -6.094 1.00 1.97 H new ATOM 376 N LYS A 27 1.412 -1.873 -4.043 1.00 0.35 N ATOM 377 CA LYS A 27 1.731 -3.071 -4.810 1.00 0.38 C ATOM 378 C LYS A 27 1.417 -2.757 -6.273 1.00 0.36 C ATOM 379 O LYS A 27 0.415 -2.100 -6.544 1.00 0.46 O ATOM 380 CB LYS A 27 0.883 -4.242 -4.282 1.00 0.54 C ATOM 381 CG LYS A 27 0.889 -5.470 -5.206 1.00 1.49 C ATOM 382 CD LYS A 27 0.166 -6.662 -4.550 1.00 1.56 C ATOM 383 CE LYS A 27 -1.055 -7.160 -5.340 1.00 2.65 C ATOM 384 NZ LYS A 27 -0.693 -7.738 -6.652 1.00 3.91 N ATOM 0 H LYS A 27 0.432 -1.609 -4.141 1.00 0.35 H new ATOM 0 HA LYS A 27 2.779 -3.357 -4.716 1.00 0.38 H new ATOM 0 HB2 LYS A 27 1.254 -4.535 -3.300 1.00 0.54 H new ATOM 0 HB3 LYS A 27 -0.144 -3.904 -4.147 1.00 0.54 H new ATOM 0 HG2 LYS A 27 0.404 -5.221 -6.150 1.00 1.49 H new ATOM 0 HG3 LYS A 27 1.917 -5.748 -5.440 1.00 1.49 H new ATOM 0 HD2 LYS A 27 0.872 -7.484 -4.435 1.00 1.56 H new ATOM 0 HD3 LYS A 27 -0.154 -6.374 -3.549 1.00 1.56 H new ATOM 0 HE2 LYS A 27 -1.582 -7.911 -4.751 1.00 2.65 H new ATOM 0 HE3 LYS A 27 -1.746 -6.331 -5.492 1.00 2.65 H new ATOM 0 HZ1 LYS A 27 -1.297 -8.562 -6.847 1.00 3.91 H new ATOM 0 HZ2 LYS A 27 -0.831 -7.024 -7.396 1.00 3.91 H new ATOM 0 HZ3 LYS A 27 0.304 -8.035 -6.637 1.00 3.91 H new ATOM 398 N TYR A 28 2.261 -3.171 -7.220 1.00 0.36 N ATOM 399 CA TYR A 28 2.096 -2.783 -8.606 1.00 0.38 C ATOM 400 C TYR A 28 2.697 -3.826 -9.542 1.00 0.43 C ATOM 401 O TYR A 28 3.757 -4.380 -9.255 1.00 0.53 O ATOM 402 CB TYR A 28 2.706 -1.397 -8.815 1.00 0.46 C ATOM 403 CG TYR A 28 4.008 -1.119 -8.088 1.00 0.57 C ATOM 404 CD1 TYR A 28 3.988 -0.680 -6.750 1.00 2.25 C ATOM 405 CD2 TYR A 28 5.237 -1.243 -8.761 1.00 1.71 C ATOM 406 CE1 TYR A 28 5.184 -0.345 -6.096 1.00 2.44 C ATOM 407 CE2 TYR A 28 6.431 -0.880 -8.116 1.00 1.63 C ATOM 408 CZ TYR A 28 6.403 -0.421 -6.788 1.00 0.97 C ATOM 409 OH TYR A 28 7.547 -0.001 -6.180 1.00 1.24 O ATOM 0 H TYR A 28 3.064 -3.775 -7.044 1.00 0.36 H new ATOM 0 HA TYR A 28 1.034 -2.730 -8.847 1.00 0.38 H new ATOM 0 HB2 TYR A 28 2.873 -1.254 -9.883 1.00 0.46 H new ATOM 0 HB3 TYR A 28 1.975 -0.651 -8.504 1.00 0.46 H new ATOM 0 HD1 TYR A 28 3.048 -0.601 -6.225 1.00 2.25 H new ATOM 0 HD2 TYR A 28 5.263 -1.617 -9.774 1.00 1.71 H new ATOM 0 HE1 TYR A 28 5.166 -0.030 -5.063 1.00 2.44 H new ATOM 0 HE2 TYR A 28 7.372 -0.954 -8.641 1.00 1.63 H new ATOM 0 HH TYR A 28 7.766 -0.606 -5.441 1.00 1.24 H new ATOM 419 N TRP A 29 1.999 -4.113 -10.643 1.00 0.42 N ATOM 420 CA TRP A 29 2.413 -5.071 -11.651 1.00 0.48 C ATOM 421 C TRP A 29 1.894 -4.615 -13.011 1.00 0.52 C ATOM 422 O TRP A 29 1.163 -3.630 -13.099 1.00 0.69 O ATOM 423 CB TRP A 29 1.919 -6.474 -11.282 1.00 0.53 C ATOM 424 CG TRP A 29 0.436 -6.723 -11.254 1.00 0.55 C ATOM 425 CD1 TRP A 29 -0.250 -7.466 -12.154 1.00 0.73 C ATOM 426 CD2 TRP A 29 -0.546 -6.312 -10.255 1.00 0.60 C ATOM 427 NE1 TRP A 29 -1.570 -7.566 -11.767 1.00 0.82 N ATOM 428 CE2 TRP A 29 -1.810 -6.883 -10.593 1.00 0.75 C ATOM 429 CE3 TRP A 29 -0.500 -5.531 -9.080 1.00 0.68 C ATOM 430 CZ2 TRP A 29 -2.955 -6.700 -9.801 1.00 0.89 C ATOM 431 CZ3 TRP A 29 -1.661 -5.255 -8.341 1.00 0.92 C ATOM 432 CH2 TRP A 29 -2.880 -5.873 -8.669 1.00 0.96 C ATOM 0 H TRP A 29 1.106 -3.669 -10.857 1.00 0.42 H new ATOM 0 HA TRP A 29 3.501 -5.121 -11.701 1.00 0.48 H new ATOM 0 HB2 TRP A 29 2.361 -7.178 -11.987 1.00 0.53 H new ATOM 0 HB3 TRP A 29 2.316 -6.718 -10.296 1.00 0.53 H new ATOM 0 HD1 TRP A 29 0.173 -7.913 -13.042 1.00 0.73 H new ATOM 0 HE1 TRP A 29 -2.281 -8.082 -12.285 1.00 0.82 H new ATOM 0 HE3 TRP A 29 0.448 -5.138 -8.743 1.00 0.68 H new ATOM 0 HZ2 TRP A 29 -3.882 -7.190 -10.060 1.00 0.89 H new ATOM 0 HZ3 TRP A 29 -1.617 -4.562 -7.514 1.00 0.92 H new ATOM 0 HH2 TRP A 29 -3.753 -5.713 -8.054 1.00 0.96 H new ATOM 443 N ARG A 30 2.283 -5.316 -14.075 1.00 0.65 N ATOM 444 CA ARG A 30 1.965 -4.967 -15.449 1.00 0.70 C ATOM 445 C ARG A 30 1.737 -6.256 -16.214 1.00 1.27 C ATOM 446 O ARG A 30 2.262 -7.300 -15.833 1.00 1.65 O ATOM 447 CB ARG A 30 3.126 -4.149 -16.032 1.00 1.17 C ATOM 448 CG ARG A 30 2.890 -3.525 -17.415 1.00 1.83 C ATOM 449 CD ARG A 30 3.261 -4.455 -18.585 1.00 2.99 C ATOM 450 NE ARG A 30 4.119 -3.786 -19.578 1.00 3.75 N ATOM 451 CZ ARG A 30 5.432 -3.540 -19.429 1.00 4.16 C ATOM 452 NH1 ARG A 30 6.032 -3.825 -18.269 1.00 3.94 N ATOM 453 NH2 ARG A 30 6.136 -3.004 -20.434 1.00 5.36 N ATOM 0 H ARG A 30 2.843 -6.165 -13.997 1.00 0.65 H new ATOM 0 HA ARG A 30 1.064 -4.358 -15.516 1.00 0.70 H new ATOM 0 HB2 ARG A 30 3.366 -3.349 -15.332 1.00 1.17 H new ATOM 0 HB3 ARG A 30 4.003 -4.794 -16.092 1.00 1.17 H new ATOM 0 HG2 ARG A 30 1.840 -3.246 -17.503 1.00 1.83 H new ATOM 0 HG3 ARG A 30 3.472 -2.607 -17.494 1.00 1.83 H new ATOM 0 HD2 ARG A 30 3.774 -5.335 -18.198 1.00 2.99 H new ATOM 0 HD3 ARG A 30 2.350 -4.805 -19.071 1.00 2.99 H new ATOM 0 HE ARG A 30 3.681 -3.485 -20.449 1.00 3.75 H new ATOM 0 HH11 ARG A 30 5.494 -4.227 -17.502 1.00 3.94 H new ATOM 0 HH12 ARG A 30 7.028 -3.640 -18.151 1.00 3.94 H new ATOM 0 HH21 ARG A 30 5.676 -2.781 -21.317 1.00 5.36 H new ATOM 0 HH22 ARG A 30 7.132 -2.819 -20.317 1.00 5.36 H new ATOM 467 N ASP A 31 0.951 -6.156 -17.279 1.00 1.63 N ATOM 468 CA ASP A 31 0.598 -7.264 -18.157 1.00 2.37 C ATOM 469 C ASP A 31 0.308 -6.674 -19.529 1.00 2.22 C ATOM 470 O ASP A 31 1.133 -6.718 -20.439 1.00 2.96 O ATOM 471 CB ASP A 31 -0.626 -8.013 -17.592 1.00 3.06 C ATOM 472 CG ASP A 31 -1.348 -8.815 -18.672 1.00 4.05 C ATOM 473 OD1 ASP A 31 -0.773 -9.827 -19.112 1.00 5.34 O ATOM 474 OD2 ASP A 31 -2.437 -8.354 -19.085 1.00 4.08 O ATOM 0 H ASP A 31 0.528 -5.273 -17.564 1.00 1.63 H new ATOM 0 HA ASP A 31 1.409 -7.988 -18.230 1.00 2.37 H new ATOM 0 HB2 ASP A 31 -0.306 -8.683 -16.795 1.00 3.06 H new ATOM 0 HB3 ASP A 31 -1.317 -7.297 -17.148 1.00 3.06 H new ATOM 479 N HIS A 32 -0.879 -6.082 -19.636 1.00 1.92 N ATOM 480 CA HIS A 32 -1.435 -5.580 -20.871 1.00 2.12 C ATOM 481 C HIS A 32 -0.776 -4.242 -21.217 1.00 2.55 C ATOM 482 O HIS A 32 0.270 -3.881 -20.680 1.00 3.41 O ATOM 483 CB HIS A 32 -2.965 -5.487 -20.697 1.00 2.48 C ATOM 484 CG HIS A 32 -3.744 -5.940 -21.902 1.00 2.85 C ATOM 485 ND1 HIS A 32 -3.814 -7.248 -22.343 1.00 3.61 N ATOM 486 CD2 HIS A 32 -4.576 -5.176 -22.674 1.00 3.86 C ATOM 487 CE1 HIS A 32 -4.659 -7.273 -23.393 1.00 4.58 C ATOM 488 NE2 HIS A 32 -5.133 -6.027 -23.611 1.00 4.70 N ATOM 0 H HIS A 32 -1.493 -5.938 -18.834 1.00 1.92 H new ATOM 0 HA HIS A 32 -1.235 -6.245 -21.711 1.00 2.12 H new ATOM 0 HB2 HIS A 32 -3.260 -6.089 -19.838 1.00 2.48 H new ATOM 0 HB3 HIS A 32 -3.233 -4.455 -20.470 1.00 2.48 H new ATOM 0 HD2 HIS A 32 -4.761 -4.117 -22.572 1.00 3.86 H new ATOM 0 HE1 HIS A 32 -4.916 -8.150 -23.969 1.00 4.58 H new ATOM 0 HE2 HIS A 32 -5.791 -5.759 -24.343 1.00 4.70 H new ATOM 497 N ARG A 33 -1.439 -3.433 -22.043 1.00 2.58 N ATOM 498 CA ARG A 33 -1.056 -2.056 -22.323 1.00 2.94 C ATOM 499 C ARG A 33 -1.480 -1.172 -21.143 1.00 2.25 C ATOM 500 O ARG A 33 -2.070 -0.113 -21.333 1.00 2.43 O ATOM 501 CB ARG A 33 -1.715 -1.595 -23.638 1.00 3.88 C ATOM 502 CG ARG A 33 -1.410 -2.491 -24.849 1.00 5.11 C ATOM 503 CD ARG A 33 0.054 -2.402 -25.297 1.00 6.87 C ATOM 504 NE ARG A 33 0.311 -3.308 -26.429 1.00 8.07 N ATOM 505 CZ ARG A 33 1.449 -3.351 -27.141 1.00 9.57 C ATOM 506 NH1 ARG A 33 2.444 -2.503 -26.853 1.00 10.10 N ATOM 507 NH2 ARG A 33 1.586 -4.243 -28.128 1.00 10.87 N ATOM 0 H ARG A 33 -2.276 -3.727 -22.546 1.00 2.58 H new ATOM 0 HA ARG A 33 0.024 -1.978 -22.444 1.00 2.94 H new ATOM 0 HB2 ARG A 33 -2.795 -1.554 -23.494 1.00 3.88 H new ATOM 0 HB3 ARG A 33 -1.384 -0.580 -23.860 1.00 3.88 H new ATOM 0 HG2 ARG A 33 -1.647 -3.525 -24.600 1.00 5.11 H new ATOM 0 HG3 ARG A 33 -2.057 -2.207 -25.678 1.00 5.11 H new ATOM 0 HD2 ARG A 33 0.289 -1.377 -25.585 1.00 6.87 H new ATOM 0 HD3 ARG A 33 0.710 -2.658 -24.465 1.00 6.87 H new ATOM 0 HE ARG A 33 -0.433 -3.953 -26.693 1.00 8.07 H new ATOM 0 HH11 ARG A 33 2.336 -1.828 -26.096 1.00 10.10 H new ATOM 0 HH12 ARG A 33 3.310 -2.532 -27.391 1.00 10.10 H new ATOM 0 HH21 ARG A 33 0.826 -4.890 -28.340 1.00 10.87 H new ATOM 0 HH22 ARG A 33 2.450 -4.276 -28.669 1.00 10.87 H new ATOM 521 N GLY A 34 -1.205 -1.627 -19.919 1.00 1.73 N ATOM 522 CA GLY A 34 -1.531 -0.928 -18.692 1.00 1.39 C ATOM 523 C GLY A 34 -0.863 -1.620 -17.510 1.00 1.08 C ATOM 524 O GLY A 34 -0.572 -2.818 -17.563 1.00 1.23 O ATOM 0 H GLY A 34 -0.736 -2.518 -19.758 1.00 1.73 H new ATOM 0 HA2 GLY A 34 -1.198 0.108 -18.754 1.00 1.39 H new ATOM 0 HA3 GLY A 34 -2.612 -0.908 -18.550 1.00 1.39 H new ATOM 528 N THR A 35 -0.624 -0.837 -16.460 1.00 0.97 N ATOM 529 CA THR A 35 0.030 -1.233 -15.225 1.00 0.79 C ATOM 530 C THR A 35 -1.022 -1.166 -14.123 1.00 0.75 C ATOM 531 O THR A 35 -1.688 -0.141 -13.993 1.00 0.95 O ATOM 532 CB THR A 35 1.197 -0.272 -14.963 1.00 1.06 C ATOM 533 OG1 THR A 35 2.005 -0.184 -16.123 1.00 2.47 O ATOM 534 CG2 THR A 35 2.073 -0.707 -13.783 1.00 1.92 C ATOM 0 H THR A 35 -0.899 0.145 -16.453 1.00 0.97 H new ATOM 0 HA THR A 35 0.437 -2.243 -15.271 1.00 0.79 H new ATOM 0 HB THR A 35 0.762 0.695 -14.712 1.00 1.06 H new ATOM 0 HG1 THR A 35 2.750 0.431 -15.957 1.00 2.47 H new ATOM 0 HG21 THR A 35 2.882 0.011 -13.646 1.00 1.92 H new ATOM 0 HG22 THR A 35 1.468 -0.750 -12.877 1.00 1.92 H new ATOM 0 HG23 THR A 35 2.493 -1.692 -13.986 1.00 1.92 H new ATOM 542 N ILE A 36 -1.196 -2.242 -13.355 1.00 0.63 N ATOM 543 CA ILE A 36 -2.190 -2.309 -12.304 1.00 0.61 C ATOM 544 C ILE A 36 -1.517 -1.858 -11.009 1.00 0.52 C ATOM 545 O ILE A 36 -0.420 -2.315 -10.682 1.00 0.56 O ATOM 546 CB ILE A 36 -2.794 -3.719 -12.188 1.00 0.65 C ATOM 547 CG1 ILE A 36 -3.445 -4.210 -13.497 1.00 1.10 C ATOM 548 CG2 ILE A 36 -3.886 -3.709 -11.108 1.00 0.93 C ATOM 549 CD1 ILE A 36 -2.454 -4.725 -14.550 1.00 2.91 C ATOM 0 H ILE A 36 -0.643 -3.093 -13.452 1.00 0.63 H new ATOM 0 HA ILE A 36 -3.030 -1.652 -12.530 1.00 0.61 H new ATOM 0 HB ILE A 36 -1.971 -4.391 -11.942 1.00 0.65 H new ATOM 0 HG12 ILE A 36 -4.150 -5.007 -13.260 1.00 1.10 H new ATOM 0 HG13 ILE A 36 -4.022 -3.392 -13.929 1.00 1.10 H new ATOM 0 HG21 ILE A 36 -4.319 -4.705 -11.020 1.00 0.93 H new ATOM 0 HG22 ILE A 36 -3.450 -3.417 -10.153 1.00 0.93 H new ATOM 0 HG23 ILE A 36 -4.665 -2.998 -11.384 1.00 0.93 H new ATOM 0 HD11 ILE A 36 -3.000 -5.049 -15.436 1.00 2.91 H new ATOM 0 HD12 ILE A 36 -1.764 -3.926 -14.821 1.00 2.91 H new ATOM 0 HD13 ILE A 36 -1.894 -5.566 -14.142 1.00 2.91 H new ATOM 561 N ILE A 37 -2.165 -0.932 -10.303 1.00 0.51 N ATOM 562 CA ILE A 37 -1.749 -0.327 -9.053 1.00 0.51 C ATOM 563 C ILE A 37 -2.741 -0.793 -7.986 1.00 0.54 C ATOM 564 O ILE A 37 -3.947 -0.653 -8.184 1.00 0.81 O ATOM 565 CB ILE A 37 -1.779 1.207 -9.227 1.00 0.72 C ATOM 566 CG1 ILE A 37 -0.475 1.765 -9.823 1.00 1.05 C ATOM 567 CG2 ILE A 37 -2.007 1.936 -7.903 1.00 1.01 C ATOM 568 CD1 ILE A 37 -0.195 1.295 -11.249 1.00 1.13 C ATOM 0 H ILE A 37 -3.061 -0.562 -10.620 1.00 0.51 H new ATOM 0 HA ILE A 37 -0.739 -0.614 -8.760 1.00 0.51 H new ATOM 0 HB ILE A 37 -2.609 1.385 -9.911 1.00 0.72 H new ATOM 0 HG12 ILE A 37 -0.519 2.854 -9.812 1.00 1.05 H new ATOM 0 HG13 ILE A 37 0.359 1.473 -9.184 1.00 1.05 H new ATOM 0 HG21 ILE A 37 -2.020 3.012 -8.078 1.00 1.01 H new ATOM 0 HG22 ILE A 37 -2.961 1.626 -7.477 1.00 1.01 H new ATOM 0 HG23 ILE A 37 -1.203 1.691 -7.209 1.00 1.01 H new ATOM 0 HD11 ILE A 37 0.741 1.731 -11.599 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -0.117 0.208 -11.265 1.00 1.13 H new ATOM 0 HD13 ILE A 37 -1.009 1.610 -11.902 1.00 1.13 H new ATOM 580 N GLU A 38 -2.238 -1.310 -6.860 1.00 0.42 N ATOM 581 CA GLU A 38 -3.021 -1.703 -5.699 1.00 0.42 C ATOM 582 C GLU A 38 -2.314 -1.185 -4.449 1.00 0.34 C ATOM 583 O GLU A 38 -1.146 -0.802 -4.518 1.00 0.42 O ATOM 584 CB GLU A 38 -3.172 -3.235 -5.693 1.00 0.53 C ATOM 585 CG GLU A 38 -4.129 -3.784 -4.628 1.00 0.83 C ATOM 586 CD GLU A 38 -5.452 -3.041 -4.650 1.00 2.62 C ATOM 587 OE1 GLU A 38 -5.504 -2.004 -3.956 1.00 3.81 O ATOM 588 OE2 GLU A 38 -6.340 -3.471 -5.424 1.00 3.97 O ATOM 0 H GLU A 38 -1.238 -1.469 -6.734 1.00 0.42 H new ATOM 0 HA GLU A 38 -4.023 -1.275 -5.726 1.00 0.42 H new ATOM 0 HB2 GLU A 38 -3.521 -3.555 -6.675 1.00 0.53 H new ATOM 0 HB3 GLU A 38 -2.189 -3.682 -5.543 1.00 0.53 H new ATOM 0 HG2 GLU A 38 -4.302 -4.846 -4.802 1.00 0.83 H new ATOM 0 HG3 GLU A 38 -3.673 -3.692 -3.642 1.00 0.83 H new ATOM 595 N ARG A 39 -3.009 -1.106 -3.316 1.00 0.49 N ATOM 596 CA ARG A 39 -2.527 -0.446 -2.124 1.00 0.54 C ATOM 597 C ARG A 39 -2.898 -1.212 -0.858 1.00 0.76 C ATOM 598 O ARG A 39 -3.695 -2.144 -0.899 1.00 1.27 O ATOM 599 CB ARG A 39 -3.156 0.943 -2.071 1.00 0.71 C ATOM 600 CG ARG A 39 -3.496 1.581 -3.426 1.00 1.50 C ATOM 601 CD ARG A 39 -3.843 3.056 -3.201 1.00 1.38 C ATOM 602 NE ARG A 39 -2.658 3.903 -3.300 1.00 1.49 N ATOM 603 CZ ARG A 39 -2.007 4.171 -4.433 1.00 1.62 C ATOM 604 NH1 ARG A 39 -2.535 3.843 -5.612 1.00 1.69 N ATOM 605 NH2 ARG A 39 -0.818 4.766 -4.375 1.00 2.61 N ATOM 0 H ARG A 39 -3.940 -1.509 -3.208 1.00 0.49 H new ATOM 0 HA ARG A 39 -1.439 -0.393 -2.168 1.00 0.54 H new ATOM 0 HB2 ARG A 39 -4.070 0.884 -1.480 1.00 0.71 H new ATOM 0 HB3 ARG A 39 -2.476 1.608 -1.539 1.00 0.71 H new ATOM 0 HG2 ARG A 39 -2.651 1.491 -4.108 1.00 1.50 H new ATOM 0 HG3 ARG A 39 -4.335 1.062 -3.888 1.00 1.50 H new ATOM 0 HD2 ARG A 39 -4.582 3.374 -3.937 1.00 1.38 H new ATOM 0 HD3 ARG A 39 -4.299 3.178 -2.218 1.00 1.38 H new ATOM 0 HE ARG A 39 -2.302 4.320 -2.440 1.00 1.49 H new ATOM 0 HH11 ARG A 39 -3.444 3.383 -5.653 1.00 1.69 H new ATOM 0 HH12 ARG A 39 -2.030 4.052 -6.473 1.00 1.69 H new ATOM 0 HH21 ARG A 39 -0.414 5.012 -3.471 1.00 2.61 H new ATOM 0 HH22 ARG A 39 -0.310 4.976 -5.234 1.00 2.61 H new ATOM 619 N GLY A 40 -2.402 -0.749 0.292 1.00 0.50 N ATOM 620 CA GLY A 40 -3.097 -1.007 1.541 1.00 0.48 C ATOM 621 C GLY A 40 -2.239 -0.636 2.742 1.00 0.46 C ATOM 622 O GLY A 40 -1.372 0.232 2.645 1.00 0.48 O ATOM 0 H GLY A 40 -1.542 -0.207 0.378 1.00 0.50 H new ATOM 0 HA2 GLY A 40 -4.026 -0.438 1.566 1.00 0.48 H new ATOM 0 HA3 GLY A 40 -3.368 -2.061 1.597 1.00 0.48 H new ATOM 626 N CYS A 41 -2.499 -1.297 3.873 1.00 0.55 N ATOM 627 CA CYS A 41 -1.913 -1.002 5.174 1.00 0.56 C ATOM 628 C CYS A 41 -0.844 -2.000 5.556 1.00 0.56 C ATOM 629 O CYS A 41 -0.760 -3.094 5.000 1.00 0.65 O ATOM 630 CB CYS A 41 -3.027 -0.977 6.208 1.00 0.70 C ATOM 631 SG CYS A 41 -2.703 -0.962 7.987 1.00 1.38 S ATOM 0 H CYS A 41 -3.149 -2.082 3.904 1.00 0.55 H new ATOM 0 HA CYS A 41 -1.422 -0.030 5.128 1.00 0.56 H new ATOM 0 HB2 CYS A 41 -3.631 -0.095 5.994 1.00 0.70 H new ATOM 0 HB3 CYS A 41 -3.653 -1.848 6.013 1.00 0.70 H new ATOM 636 N GLY A 42 -0.020 -1.575 6.504 1.00 0.51 N ATOM 637 CA GLY A 42 1.105 -2.368 6.966 1.00 0.56 C ATOM 638 C GLY A 42 2.229 -2.372 5.937 1.00 0.50 C ATOM 639 O GLY A 42 2.312 -1.478 5.092 1.00 0.45 O ATOM 0 H GLY A 42 -0.114 -0.673 6.972 1.00 0.51 H new ATOM 0 HA2 GLY A 42 1.473 -1.968 7.911 1.00 0.56 H new ATOM 0 HA3 GLY A 42 0.779 -3.390 7.158 1.00 0.56 H new ATOM 643 N CYS A 43 3.086 -3.395 5.988 1.00 0.55 N ATOM 644 CA CYS A 43 4.088 -3.652 4.956 1.00 0.50 C ATOM 645 C CYS A 43 4.216 -5.158 4.684 1.00 0.49 C ATOM 646 O CYS A 43 5.193 -5.780 5.098 1.00 0.58 O ATOM 647 CB CYS A 43 5.430 -3.030 5.367 1.00 0.55 C ATOM 648 SG CYS A 43 6.696 -3.137 4.081 1.00 0.99 S ATOM 0 H CYS A 43 3.102 -4.071 6.752 1.00 0.55 H new ATOM 0 HA CYS A 43 3.770 -3.185 4.024 1.00 0.50 H new ATOM 0 HB2 CYS A 43 5.273 -1.983 5.625 1.00 0.55 H new ATOM 0 HB3 CYS A 43 5.793 -3.529 6.266 1.00 0.55 H new ATOM 653 N PRO A 44 3.219 -5.773 4.026 1.00 0.45 N ATOM 654 CA PRO A 44 3.209 -7.205 3.768 1.00 0.41 C ATOM 655 C PRO A 44 4.091 -7.559 2.564 1.00 0.41 C ATOM 656 O PRO A 44 4.442 -6.702 1.752 1.00 0.52 O ATOM 657 CB PRO A 44 1.742 -7.548 3.502 1.00 0.49 C ATOM 658 CG PRO A 44 1.207 -6.277 2.846 1.00 0.54 C ATOM 659 CD PRO A 44 1.994 -5.160 3.537 1.00 0.52 C ATOM 0 HA PRO A 44 3.613 -7.773 4.606 1.00 0.41 H new ATOM 0 HB2 PRO A 44 1.642 -8.413 2.847 1.00 0.49 H new ATOM 0 HB3 PRO A 44 1.209 -7.782 4.423 1.00 0.49 H new ATOM 0 HG2 PRO A 44 1.375 -6.280 1.769 1.00 0.54 H new ATOM 0 HG3 PRO A 44 0.134 -6.167 3.001 1.00 0.54 H new ATOM 0 HD2 PRO A 44 2.214 -4.350 2.841 1.00 0.52 H new ATOM 0 HD3 PRO A 44 1.420 -4.728 4.357 1.00 0.52 H new ATOM 667 N LYS A 45 4.426 -8.847 2.436 1.00 0.48 N ATOM 668 CA LYS A 45 5.132 -9.383 1.281 1.00 0.56 C ATOM 669 C LYS A 45 4.168 -9.532 0.096 1.00 0.62 C ATOM 670 O LYS A 45 2.950 -9.573 0.255 1.00 0.88 O ATOM 671 CB LYS A 45 5.797 -10.714 1.672 1.00 0.90 C ATOM 672 CG LYS A 45 6.416 -11.472 0.493 1.00 1.26 C ATOM 673 CD LYS A 45 7.285 -12.658 0.916 1.00 2.13 C ATOM 674 CE LYS A 45 7.468 -13.644 -0.252 1.00 3.77 C ATOM 675 NZ LYS A 45 7.843 -12.980 -1.520 1.00 4.55 N ATOM 0 H LYS A 45 4.209 -9.550 3.143 1.00 0.48 H new ATOM 0 HA LYS A 45 5.918 -8.697 0.963 1.00 0.56 H new ATOM 0 HB2 LYS A 45 6.573 -10.517 2.412 1.00 0.90 H new ATOM 0 HB3 LYS A 45 5.055 -11.352 2.151 1.00 0.90 H new ATOM 0 HG2 LYS A 45 5.618 -11.831 -0.157 1.00 1.26 H new ATOM 0 HG3 LYS A 45 7.020 -10.781 -0.095 1.00 1.26 H new ATOM 0 HD2 LYS A 45 8.258 -12.300 1.252 1.00 2.13 H new ATOM 0 HD3 LYS A 45 6.824 -13.169 1.761 1.00 2.13 H new ATOM 0 HE2 LYS A 45 8.236 -14.371 0.011 1.00 3.77 H new ATOM 0 HE3 LYS A 45 6.541 -14.199 -0.400 1.00 3.77 H new ATOM 0 HZ1 LYS A 45 8.259 -13.679 -2.168 1.00 4.55 H new ATOM 0 HZ2 LYS A 45 6.996 -12.563 -1.957 1.00 4.55 H new ATOM 0 HZ3 LYS A 45 8.538 -12.230 -1.327 1.00 4.55 H new ATOM 689 N VAL A 46 4.752 -9.667 -1.097 1.00 0.57 N ATOM 690 CA VAL A 46 4.076 -9.945 -2.360 1.00 0.67 C ATOM 691 C VAL A 46 4.715 -11.158 -3.059 1.00 0.76 C ATOM 692 O VAL A 46 5.771 -11.651 -2.635 1.00 0.86 O ATOM 693 CB VAL A 46 4.102 -8.689 -3.251 1.00 0.67 C ATOM 694 CG1 VAL A 46 3.285 -7.563 -2.602 1.00 1.05 C ATOM 695 CG2 VAL A 46 5.532 -8.203 -3.528 1.00 0.61 C ATOM 0 H VAL A 46 5.762 -9.580 -1.211 1.00 0.57 H new ATOM 0 HA VAL A 46 3.034 -10.198 -2.165 1.00 0.67 H new ATOM 0 HB VAL A 46 3.657 -8.962 -4.208 1.00 0.67 H new ATOM 0 HG11 VAL A 46 3.311 -6.680 -3.241 1.00 1.05 H new ATOM 0 HG12 VAL A 46 2.253 -7.889 -2.475 1.00 1.05 H new ATOM 0 HG13 VAL A 46 3.711 -7.319 -1.629 1.00 1.05 H new ATOM 0 HG21 VAL A 46 5.499 -7.316 -4.160 1.00 0.61 H new ATOM 0 HG22 VAL A 46 6.022 -7.959 -2.586 1.00 0.61 H new ATOM 0 HG23 VAL A 46 6.092 -8.989 -4.035 1.00 0.61 H new ATOM 705 N LYS A 47 4.065 -11.635 -4.129 1.00 0.90 N ATOM 706 CA LYS A 47 4.588 -12.641 -5.054 1.00 1.08 C ATOM 707 C LYS A 47 5.794 -12.071 -5.823 1.00 0.78 C ATOM 708 O LYS A 47 6.066 -10.875 -5.739 1.00 0.58 O ATOM 709 CB LYS A 47 3.475 -13.065 -6.033 1.00 1.40 C ATOM 710 CG LYS A 47 2.799 -14.408 -5.718 1.00 2.07 C ATOM 711 CD LYS A 47 1.931 -14.329 -4.452 1.00 2.66 C ATOM 712 CE LYS A 47 0.931 -15.493 -4.312 1.00 3.28 C ATOM 713 NZ LYS A 47 1.533 -16.824 -4.541 1.00 3.72 N ATOM 0 H LYS A 47 3.129 -11.318 -4.380 1.00 0.90 H new ATOM 0 HA LYS A 47 4.919 -13.515 -4.493 1.00 1.08 H new ATOM 0 HB2 LYS A 47 2.711 -12.287 -6.048 1.00 1.40 H new ATOM 0 HB3 LYS A 47 3.897 -13.116 -7.037 1.00 1.40 H new ATOM 0 HG2 LYS A 47 2.181 -14.711 -6.564 1.00 2.07 H new ATOM 0 HG3 LYS A 47 3.561 -15.177 -5.589 1.00 2.07 H new ATOM 0 HD2 LYS A 47 2.581 -14.313 -3.577 1.00 2.66 H new ATOM 0 HD3 LYS A 47 1.381 -13.388 -4.458 1.00 2.66 H new ATOM 0 HE2 LYS A 47 0.495 -15.468 -3.313 1.00 3.28 H new ATOM 0 HE3 LYS A 47 0.115 -15.346 -5.020 1.00 3.28 H new ATOM 0 HZ1 LYS A 47 0.832 -17.563 -4.332 1.00 3.72 H new ATOM 0 HZ2 LYS A 47 1.834 -16.903 -5.533 1.00 3.72 H new ATOM 0 HZ3 LYS A 47 2.358 -16.944 -3.919 1.00 3.72 H new ATOM 727 N PRO A 48 6.519 -12.911 -6.578 1.00 1.06 N ATOM 728 CA PRO A 48 7.606 -12.463 -7.425 1.00 1.04 C ATOM 729 C PRO A 48 7.022 -11.828 -8.692 1.00 0.82 C ATOM 730 O PRO A 48 5.856 -12.042 -9.017 1.00 0.84 O ATOM 731 CB PRO A 48 8.420 -13.724 -7.719 1.00 1.49 C ATOM 732 CG PRO A 48 7.379 -14.845 -7.691 1.00 1.74 C ATOM 733 CD PRO A 48 6.266 -14.330 -6.770 1.00 1.61 C ATOM 0 HA PRO A 48 8.239 -11.703 -6.966 1.00 1.04 H new ATOM 0 HB2 PRO A 48 8.916 -13.663 -8.688 1.00 1.49 H new ATOM 0 HB3 PRO A 48 9.198 -13.881 -6.972 1.00 1.49 H new ATOM 0 HG2 PRO A 48 6.998 -15.055 -8.691 1.00 1.74 H new ATOM 0 HG3 PRO A 48 7.808 -15.772 -7.311 1.00 1.74 H new ATOM 0 HD2 PRO A 48 5.285 -14.493 -7.217 1.00 1.61 H new ATOM 0 HD3 PRO A 48 6.274 -14.859 -5.817 1.00 1.61 H new ATOM 741 N GLY A 49 7.830 -11.032 -9.399 1.00 0.75 N ATOM 742 CA GLY A 49 7.407 -10.334 -10.606 1.00 0.60 C ATOM 743 C GLY A 49 6.298 -9.310 -10.341 1.00 0.53 C ATOM 744 O GLY A 49 5.559 -8.946 -11.253 1.00 0.94 O ATOM 0 H GLY A 49 8.802 -10.856 -9.144 1.00 0.75 H new ATOM 0 HA2 GLY A 49 8.265 -9.827 -11.047 1.00 0.60 H new ATOM 0 HA3 GLY A 49 7.056 -11.062 -11.337 1.00 0.60 H new ATOM 748 N VAL A 50 6.193 -8.835 -9.097 1.00 0.44 N ATOM 749 CA VAL A 50 5.226 -7.848 -8.648 1.00 0.47 C ATOM 750 C VAL A 50 6.020 -6.835 -7.825 1.00 0.48 C ATOM 751 O VAL A 50 6.686 -7.222 -6.867 1.00 0.60 O ATOM 752 CB VAL A 50 4.131 -8.554 -7.823 1.00 0.57 C ATOM 753 CG1 VAL A 50 3.185 -7.555 -7.146 1.00 0.73 C ATOM 754 CG2 VAL A 50 3.312 -9.510 -8.704 1.00 0.64 C ATOM 0 H VAL A 50 6.810 -9.146 -8.347 1.00 0.44 H new ATOM 0 HA VAL A 50 4.717 -7.340 -9.467 1.00 0.47 H new ATOM 0 HB VAL A 50 4.643 -9.121 -7.046 1.00 0.57 H new ATOM 0 HG11 VAL A 50 2.430 -8.097 -6.576 1.00 0.73 H new ATOM 0 HG12 VAL A 50 3.754 -6.912 -6.474 1.00 0.73 H new ATOM 0 HG13 VAL A 50 2.697 -6.944 -7.905 1.00 0.73 H new ATOM 0 HG21 VAL A 50 2.546 -9.996 -8.099 1.00 0.64 H new ATOM 0 HG22 VAL A 50 2.837 -8.947 -9.508 1.00 0.64 H new ATOM 0 HG23 VAL A 50 3.971 -10.266 -9.131 1.00 0.64 H new ATOM 764 N GLY A 51 5.996 -5.558 -8.211 1.00 0.46 N ATOM 765 CA GLY A 51 6.653 -4.512 -7.478 1.00 0.47 C ATOM 766 C GLY A 51 5.851 -4.135 -6.247 1.00 0.38 C ATOM 767 O GLY A 51 4.645 -4.381 -6.153 1.00 0.39 O ATOM 0 H GLY A 51 5.513 -5.234 -9.049 1.00 0.46 H new ATOM 0 HA2 GLY A 51 7.650 -4.839 -7.183 1.00 0.47 H new ATOM 0 HA3 GLY A 51 6.780 -3.638 -8.117 1.00 0.47 H new ATOM 771 N ILE A 52 6.558 -3.519 -5.308 1.00 0.36 N ATOM 772 CA ILE A 52 6.072 -3.239 -3.969 1.00 0.30 C ATOM 773 C ILE A 52 6.859 -2.073 -3.382 1.00 0.36 C ATOM 774 O ILE A 52 8.053 -1.936 -3.648 1.00 0.55 O ATOM 775 CB ILE A 52 6.130 -4.518 -3.105 1.00 0.34 C ATOM 776 CG1 ILE A 52 5.486 -4.350 -1.716 1.00 0.44 C ATOM 777 CG2 ILE A 52 7.533 -5.140 -3.028 1.00 0.51 C ATOM 778 CD1 ILE A 52 6.428 -3.943 -0.578 1.00 1.63 C ATOM 0 H ILE A 52 7.512 -3.193 -5.464 1.00 0.36 H new ATOM 0 HA ILE A 52 5.025 -2.937 -3.995 1.00 0.30 H new ATOM 0 HB ILE A 52 5.510 -5.240 -3.637 1.00 0.34 H new ATOM 0 HG12 ILE A 52 4.698 -3.601 -1.792 1.00 0.44 H new ATOM 0 HG13 ILE A 52 5.007 -5.291 -1.444 1.00 0.44 H new ATOM 0 HG21 ILE A 52 7.501 -6.034 -2.406 1.00 0.51 H new ATOM 0 HG22 ILE A 52 7.868 -5.407 -4.030 1.00 0.51 H new ATOM 0 HG23 ILE A 52 8.227 -4.420 -2.593 1.00 0.51 H new ATOM 0 HD11 ILE A 52 5.862 -3.856 0.349 1.00 1.63 H new ATOM 0 HD12 ILE A 52 7.204 -4.699 -0.460 1.00 1.63 H new ATOM 0 HD13 ILE A 52 6.889 -2.984 -0.813 1.00 1.63 H new ATOM 790 N HIS A 53 6.191 -1.224 -2.600 1.00 0.28 N ATOM 791 CA HIS A 53 6.828 -0.160 -1.844 1.00 0.27 C ATOM 792 C HIS A 53 6.031 0.070 -0.564 1.00 0.27 C ATOM 793 O HIS A 53 4.810 -0.069 -0.590 1.00 0.40 O ATOM 794 CB HIS A 53 6.891 1.114 -2.692 1.00 0.34 C ATOM 795 CG HIS A 53 7.771 2.170 -2.072 1.00 0.93 C ATOM 796 ND1 HIS A 53 9.154 2.199 -2.130 1.00 2.18 N ATOM 797 CD2 HIS A 53 7.365 3.110 -1.165 1.00 2.15 C ATOM 798 CE1 HIS A 53 9.579 3.141 -1.265 1.00 2.45 C ATOM 799 NE2 HIS A 53 8.510 3.698 -0.663 1.00 2.43 N ATOM 0 H HIS A 53 5.179 -1.262 -2.476 1.00 0.28 H new ATOM 0 HA HIS A 53 7.849 -0.437 -1.583 1.00 0.27 H new ATOM 0 HB2 HIS A 53 7.266 0.869 -3.685 1.00 0.34 H new ATOM 0 HB3 HIS A 53 5.885 1.512 -2.821 1.00 0.34 H new ATOM 0 HD2 HIS A 53 6.347 3.347 -0.894 1.00 2.15 H new ATOM 0 HE1 HIS A 53 10.610 3.407 -1.084 1.00 2.45 H new ATOM 0 HE2 HIS A 53 8.541 4.431 0.045 1.00 2.43 H new ATOM 808 N CYS A 54 6.708 0.442 0.530 1.00 0.35 N ATOM 809 CA CYS A 54 6.098 0.733 1.824 1.00 0.35 C ATOM 810 C CYS A 54 6.488 2.142 2.271 1.00 0.37 C ATOM 811 O CYS A 54 7.510 2.662 1.821 1.00 0.47 O ATOM 812 CB CYS A 54 6.518 -0.307 2.866 1.00 0.60 C ATOM 813 SG CYS A 54 5.944 -1.988 2.520 1.00 1.25 S ATOM 0 H CYS A 54 7.722 0.550 0.535 1.00 0.35 H new ATOM 0 HA CYS A 54 5.014 0.684 1.725 1.00 0.35 H new ATOM 0 HB2 CYS A 54 7.606 -0.315 2.935 1.00 0.60 H new ATOM 0 HB3 CYS A 54 6.139 -0.000 3.841 1.00 0.60 H new ATOM 818 N CYS A 55 5.679 2.776 3.126 1.00 0.39 N ATOM 819 CA CYS A 55 5.911 4.121 3.624 1.00 0.51 C ATOM 820 C CYS A 55 5.207 4.381 4.955 1.00 0.50 C ATOM 821 O CYS A 55 4.181 3.777 5.289 1.00 0.62 O ATOM 822 CB CYS A 55 5.517 5.159 2.581 1.00 0.61 C ATOM 823 SG CYS A 55 3.804 5.120 1.993 1.00 0.62 S ATOM 0 H CYS A 55 4.828 2.352 3.495 1.00 0.39 H new ATOM 0 HA CYS A 55 6.980 4.211 3.814 1.00 0.51 H new ATOM 0 HB2 CYS A 55 5.711 6.148 2.996 1.00 0.61 H new ATOM 0 HB3 CYS A 55 6.174 5.041 1.720 1.00 0.61 H new ATOM 828 N GLN A 56 5.803 5.301 5.719 1.00 0.53 N ATOM 829 CA GLN A 56 5.617 5.433 7.160 1.00 0.56 C ATOM 830 C GLN A 56 5.032 6.805 7.545 1.00 0.58 C ATOM 831 O GLN A 56 5.496 7.431 8.496 1.00 0.90 O ATOM 832 CB GLN A 56 6.966 5.192 7.861 1.00 0.77 C ATOM 833 CG GLN A 56 6.810 4.790 9.336 1.00 1.71 C ATOM 834 CD GLN A 56 6.749 3.272 9.492 1.00 2.58 C ATOM 835 OE1 GLN A 56 5.737 2.656 9.177 1.00 3.59 O ATOM 836 NE2 GLN A 56 7.834 2.649 9.944 1.00 3.35 N ATOM 0 H GLN A 56 6.447 5.994 5.337 1.00 0.53 H new ATOM 0 HA GLN A 56 4.893 4.687 7.487 1.00 0.56 H new ATOM 0 HB2 GLN A 56 7.510 4.409 7.332 1.00 0.77 H new ATOM 0 HB3 GLN A 56 7.569 6.098 7.798 1.00 0.77 H new ATOM 0 HG2 GLN A 56 7.646 5.184 9.913 1.00 1.71 H new ATOM 0 HG3 GLN A 56 5.903 5.237 9.743 1.00 1.71 H new ATOM 0 HE21 GLN A 56 8.662 3.187 10.199 1.00 3.35 H new ATOM 0 HE22 GLN A 56 7.838 1.633 10.036 1.00 3.35 H new ATOM 845 N SER A 57 4.016 7.293 6.831 1.00 0.48 N ATOM 846 CA SER A 57 3.313 8.529 7.196 1.00 0.48 C ATOM 847 C SER A 57 1.873 8.465 6.691 1.00 0.51 C ATOM 848 O SER A 57 1.605 7.777 5.702 1.00 0.63 O ATOM 849 CB SER A 57 4.044 9.761 6.648 1.00 0.61 C ATOM 850 OG SER A 57 5.412 9.735 7.011 1.00 1.73 O ATOM 0 H SER A 57 3.657 6.847 5.987 1.00 0.48 H new ATOM 0 HA SER A 57 3.298 8.622 8.282 1.00 0.48 H new ATOM 0 HB2 SER A 57 3.951 9.792 5.562 1.00 0.61 H new ATOM 0 HB3 SER A 57 3.578 10.668 7.033 1.00 0.61 H new ATOM 0 HG SER A 57 5.861 10.528 6.651 1.00 1.73 H new ATOM 856 N ASP A 58 0.927 9.110 7.385 1.00 0.49 N ATOM 857 CA ASP A 58 -0.480 9.070 7.004 1.00 0.49 C ATOM 858 C ASP A 58 -0.638 9.481 5.541 1.00 0.52 C ATOM 859 O ASP A 58 0.075 10.352 5.052 1.00 0.56 O ATOM 860 CB ASP A 58 -1.344 9.930 7.936 1.00 0.56 C ATOM 861 CG ASP A 58 -1.199 11.420 7.654 1.00 2.06 C ATOM 862 OD1 ASP A 58 -0.108 11.934 7.971 1.00 3.28 O ATOM 863 OD2 ASP A 58 -2.177 12.009 7.134 1.00 3.40 O ATOM 0 H ASP A 58 1.118 9.668 8.218 1.00 0.49 H new ATOM 0 HA ASP A 58 -0.837 8.046 7.110 1.00 0.49 H new ATOM 0 HB2 ASP A 58 -2.390 9.642 7.825 1.00 0.56 H new ATOM 0 HB3 ASP A 58 -1.066 9.730 8.971 1.00 0.56 H new ATOM 868 N LYS A 59 -1.511 8.777 4.819 1.00 0.53 N ATOM 869 CA LYS A 59 -1.823 9.047 3.419 1.00 0.59 C ATOM 870 C LYS A 59 -0.644 8.856 2.450 1.00 0.55 C ATOM 871 O LYS A 59 -0.844 8.990 1.246 1.00 0.89 O ATOM 872 CB LYS A 59 -2.427 10.455 3.272 1.00 0.69 C ATOM 873 CG LYS A 59 -3.558 10.719 4.282 1.00 1.09 C ATOM 874 CD LYS A 59 -4.125 12.143 4.197 1.00 1.23 C ATOM 875 CE LYS A 59 -3.012 13.200 4.330 1.00 2.57 C ATOM 876 NZ LYS A 59 -3.436 14.373 5.121 1.00 3.21 N ATOM 0 H LYS A 59 -2.031 7.987 5.201 1.00 0.53 H new ATOM 0 HA LYS A 59 -2.555 8.293 3.128 1.00 0.59 H new ATOM 0 HB2 LYS A 59 -1.642 11.199 3.407 1.00 0.69 H new ATOM 0 HB3 LYS A 59 -2.812 10.578 2.260 1.00 0.69 H new ATOM 0 HG2 LYS A 59 -4.363 10.004 4.112 1.00 1.09 H new ATOM 0 HG3 LYS A 59 -3.184 10.544 5.291 1.00 1.09 H new ATOM 0 HD2 LYS A 59 -4.642 12.274 3.246 1.00 1.23 H new ATOM 0 HD3 LYS A 59 -4.864 12.290 4.985 1.00 1.23 H new ATOM 0 HE2 LYS A 59 -2.139 12.746 4.799 1.00 2.57 H new ATOM 0 HE3 LYS A 59 -2.706 13.527 3.336 1.00 2.57 H new ATOM 0 HZ1 LYS A 59 -2.652 15.054 5.180 1.00 3.21 H new ATOM 0 HZ2 LYS A 59 -4.252 14.825 4.662 1.00 3.21 H new ATOM 0 HZ3 LYS A 59 -3.703 14.068 6.079 1.00 3.21 H new ATOM 890 N CYS A 60 0.563 8.531 2.931 1.00 0.58 N ATOM 891 CA CYS A 60 1.770 8.445 2.111 1.00 0.54 C ATOM 892 C CYS A 60 1.572 7.601 0.856 1.00 0.60 C ATOM 893 O CYS A 60 2.101 7.922 -0.207 1.00 0.77 O ATOM 894 CB CYS A 60 2.935 7.905 2.950 1.00 0.48 C ATOM 895 SG CYS A 60 2.795 6.169 3.467 1.00 0.51 S ATOM 0 H CYS A 60 0.727 8.318 3.915 1.00 0.58 H new ATOM 0 HA CYS A 60 2.004 9.454 1.771 1.00 0.54 H new ATOM 0 HB2 CYS A 60 3.855 8.021 2.378 1.00 0.48 H new ATOM 0 HB3 CYS A 60 3.034 8.524 3.842 1.00 0.48 H new ATOM 900 N ASN A 61 0.796 6.522 0.955 1.00 0.56 N ATOM 901 CA ASN A 61 0.659 5.549 -0.113 1.00 0.61 C ATOM 902 C ASN A 61 -0.329 5.991 -1.197 1.00 0.77 C ATOM 903 O ASN A 61 -1.019 5.132 -1.727 1.00 0.92 O ATOM 904 CB ASN A 61 0.266 4.181 0.478 1.00 0.57 C ATOM 905 CG ASN A 61 -1.209 4.089 0.888 1.00 0.51 C ATOM 906 OD1 ASN A 61 -1.821 5.074 1.299 1.00 0.61 O ATOM 907 ND2 ASN A 61 -1.795 2.900 0.765 1.00 0.44 N ATOM 0 H ASN A 61 0.245 6.303 1.785 1.00 0.56 H new ATOM 0 HA ASN A 61 1.627 5.463 -0.608 1.00 0.61 H new ATOM 0 HB2 ASN A 61 0.480 3.403 -0.255 1.00 0.57 H new ATOM 0 HB3 ASN A 61 0.890 3.978 1.349 1.00 0.57 H new ATOM 0 HD21 ASN A 61 -2.778 2.787 1.014 1.00 0.44 H new ATOM 0 HD22 ASN A 61 -1.261 2.102 0.421 1.00 0.44 H new ATOM 914 N TYR A 62 -0.387 7.275 -1.568 1.00 0.89 N ATOM 915 CA TYR A 62 -1.553 7.915 -2.168 1.00 1.49 C ATOM 916 C TYR A 62 -2.118 7.212 -3.394 1.00 2.30 C ATOM 917 O TYR A 62 -1.501 7.197 -4.462 1.00 2.34 O ATOM 918 CB TYR A 62 -1.185 9.360 -2.522 1.00 1.19 C ATOM 919 CG TYR A 62 -2.242 10.410 -2.276 1.00 2.07 C ATOM 920 CD1 TYR A 62 -3.106 10.788 -3.319 1.00 2.42 C ATOM 921 CD2 TYR A 62 -2.195 11.174 -1.093 1.00 3.42 C ATOM 922 CE1 TYR A 62 -3.888 11.949 -3.199 1.00 3.11 C ATOM 923 CE2 TYR A 62 -2.965 12.342 -0.980 1.00 4.30 C ATOM 924 CZ TYR A 62 -3.803 12.735 -2.038 1.00 3.86 C ATOM 925 OH TYR A 62 -4.538 13.873 -1.924 1.00 4.78 O ATOM 0 H TYR A 62 0.401 7.912 -1.454 1.00 0.89 H new ATOM 0 HA TYR A 62 -2.348 7.865 -1.424 1.00 1.49 H new ATOM 0 HB2 TYR A 62 -0.296 9.633 -1.954 1.00 1.19 H new ATOM 0 HB3 TYR A 62 -0.912 9.393 -3.577 1.00 1.19 H new ATOM 0 HD1 TYR A 62 -3.169 10.185 -4.213 1.00 2.42 H new ATOM 0 HD2 TYR A 62 -1.566 10.861 -0.273 1.00 3.42 H new ATOM 0 HE1 TYR A 62 -4.554 12.237 -3.999 1.00 3.11 H new ATOM 0 HE2 TYR A 62 -2.914 12.938 -0.081 1.00 4.30 H new ATOM 0 HH TYR A 62 -4.359 14.293 -1.057 1.00 4.78 H new TER 935 TYR A 62