USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 273 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 ASN : amide:sc= -0.0723 K(o=0.02,f=-2.6!) USER MOD Set 1.2: A 27 LYS NZ :NH3+ -163:sc= 0.0927 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 32:sc= 0.0168 USER MOD Single : A 6 SER OG : rot 55:sc= 0.0464 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.11) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -4.79! C(o=-4.8!,f=-4.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -96:sc= 0.0806 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0135) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 6.500 -3.160 -6.773 1.00 0.00 N ATOM 2 CA THR A 4 5.960 -2.019 -7.566 1.00 0.00 C ATOM 3 C THR A 4 6.346 -0.704 -6.899 1.00 0.00 C ATOM 4 O THR A 4 7.357 -0.105 -7.209 1.00 0.00 O ATOM 5 CB THR A 4 4.435 -2.127 -7.646 1.00 0.00 C ATOM 6 OG1 THR A 4 4.082 -3.259 -8.429 1.00 0.00 O ATOM 7 CG2 THR A 4 3.867 -0.862 -8.291 1.00 0.00 C ATOM 0 HA THR A 4 6.378 -2.048 -8.572 1.00 0.00 H new ATOM 0 HB THR A 4 4.025 -2.237 -6.642 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.760 -3.958 -8.318 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.781 -0.939 -8.348 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.138 0.006 -7.690 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.276 -0.750 -9.295 1.00 0.00 H new ATOM 17 N ILE A 5 5.547 -0.254 -5.983 1.00 0.00 N ATOM 18 CA ILE A 5 5.859 1.028 -5.281 1.00 0.00 C ATOM 19 C ILE A 5 6.889 0.764 -4.181 1.00 0.00 C ATOM 20 O ILE A 5 6.860 -0.256 -3.522 1.00 0.00 O ATOM 21 CB ILE A 5 4.600 1.645 -4.646 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.386 0.726 -4.808 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.301 2.986 -5.317 1.00 0.00 C ATOM 24 CD1 ILE A 5 2.162 1.391 -4.178 1.00 0.00 C ATOM 0 H ILE A 5 4.687 -0.714 -5.684 1.00 0.00 H new ATOM 0 HA ILE A 5 6.252 1.729 -6.018 1.00 0.00 H new ATOM 0 HB ILE A 5 4.790 1.783 -3.581 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.203 0.528 -5.864 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.577 -0.236 -4.332 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.410 3.426 -4.870 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.147 3.659 -5.178 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.133 2.830 -6.383 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.295 0.740 -4.291 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.348 1.566 -3.118 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.969 2.342 -4.675 1.00 0.00 H new ATOM 36 N SER A 6 7.795 1.680 -3.969 1.00 0.00 N ATOM 37 CA SER A 6 8.818 1.484 -2.903 1.00 0.00 C ATOM 38 C SER A 6 8.378 2.237 -1.646 1.00 0.00 C ATOM 39 O SER A 6 8.668 3.404 -1.478 1.00 0.00 O ATOM 40 CB SER A 6 10.167 2.028 -3.376 1.00 0.00 C ATOM 41 OG SER A 6 9.954 3.187 -4.169 1.00 0.00 O ATOM 0 H SER A 6 7.871 2.555 -4.488 1.00 0.00 H new ATOM 0 HA SER A 6 8.918 0.421 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.795 2.270 -2.519 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.695 1.270 -3.954 1.00 0.00 H new ATOM 0 HG SER A 6 9.418 3.834 -3.665 1.00 0.00 H new ATOM 47 N CYS A 7 7.674 1.581 -0.765 1.00 0.00 N ATOM 48 CA CYS A 7 7.209 2.267 0.474 1.00 0.00 C ATOM 49 C CYS A 7 7.606 1.446 1.701 1.00 0.00 C ATOM 50 O CYS A 7 7.900 0.270 1.608 1.00 0.00 O ATOM 51 CB CYS A 7 5.687 2.411 0.432 1.00 0.00 C ATOM 52 SG CYS A 7 4.927 0.768 0.381 1.00 0.00 S ATOM 0 H CYS A 7 7.401 0.602 -0.849 1.00 0.00 H new ATOM 0 HA CYS A 7 7.671 3.252 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.338 2.958 1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.390 2.988 -0.443 1.00 0.00 H new ATOM 57 N THR A 8 7.607 2.058 2.854 1.00 0.00 N ATOM 58 CA THR A 8 7.973 1.320 4.094 1.00 0.00 C ATOM 59 C THR A 8 6.905 1.577 5.157 1.00 0.00 C ATOM 60 O THR A 8 6.542 0.697 5.913 1.00 0.00 O ATOM 61 CB THR A 8 9.331 1.811 4.602 1.00 0.00 C ATOM 62 OG1 THR A 8 9.303 3.224 4.735 1.00 0.00 O ATOM 63 CG2 THR A 8 10.425 1.408 3.612 1.00 0.00 C ATOM 0 H THR A 8 7.369 3.041 2.990 1.00 0.00 H new ATOM 0 HA THR A 8 8.035 0.252 3.883 1.00 0.00 H new ATOM 0 HB THR A 8 9.541 1.361 5.572 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.171 3.539 5.062 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.391 1.758 3.975 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.446 0.323 3.515 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.219 1.856 2.640 1.00 0.00 H new ATOM 71 N ASN A 9 6.394 2.776 5.214 1.00 0.00 N ATOM 72 CA ASN A 9 5.343 3.093 6.219 1.00 0.00 C ATOM 73 C ASN A 9 3.985 2.632 5.686 1.00 0.00 C ATOM 74 O ASN A 9 3.770 2.558 4.494 1.00 0.00 O ATOM 75 CB ASN A 9 5.310 4.602 6.468 1.00 0.00 C ATOM 76 CG ASN A 9 5.738 4.895 7.907 1.00 0.00 C ATOM 77 OD1 ASN A 9 4.908 5.060 8.778 1.00 0.00 O ATOM 78 ND2 ASN A 9 7.009 4.964 8.197 1.00 0.00 N ATOM 0 H ASN A 9 6.660 3.551 4.606 1.00 0.00 H new ATOM 0 HA ASN A 9 5.564 2.580 7.155 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.975 5.110 5.770 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.306 4.988 6.291 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.304 5.156 9.154 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.707 4.826 7.466 1.00 0.00 H new ATOM 85 N GLU A 10 3.069 2.317 6.558 1.00 0.00 N ATOM 86 CA GLU A 10 1.731 1.856 6.095 1.00 0.00 C ATOM 87 C GLU A 10 0.993 3.011 5.412 1.00 0.00 C ATOM 88 O GLU A 10 0.365 2.837 4.387 1.00 0.00 O ATOM 89 CB GLU A 10 0.917 1.368 7.296 1.00 0.00 C ATOM 90 CG GLU A 10 0.866 -0.161 7.288 1.00 0.00 C ATOM 91 CD GLU A 10 0.047 -0.652 8.484 1.00 0.00 C ATOM 92 OE1 GLU A 10 -0.526 0.182 9.166 1.00 0.00 O ATOM 93 OE2 GLU A 10 0.004 -1.852 8.695 1.00 0.00 O ATOM 0 H GLU A 10 3.189 2.359 7.570 1.00 0.00 H new ATOM 0 HA GLU A 10 1.857 1.040 5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.367 1.723 8.223 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.093 1.777 7.255 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.420 -0.515 6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.876 -0.569 7.333 1.00 0.00 H new ATOM 100 N LYS A 11 1.059 4.188 5.973 1.00 0.00 N ATOM 101 CA LYS A 11 0.353 5.349 5.356 1.00 0.00 C ATOM 102 C LYS A 11 1.000 5.700 4.011 1.00 0.00 C ATOM 103 O LYS A 11 0.470 6.481 3.246 1.00 0.00 O ATOM 104 CB LYS A 11 0.442 6.556 6.293 1.00 0.00 C ATOM 105 CG LYS A 11 -0.622 7.585 5.906 1.00 0.00 C ATOM 106 CD LYS A 11 -1.631 7.734 7.046 1.00 0.00 C ATOM 107 CE LYS A 11 -3.042 7.865 6.466 1.00 0.00 C ATOM 108 NZ LYS A 11 -3.936 8.504 7.473 1.00 0.00 N ATOM 0 H LYS A 11 1.570 4.396 6.831 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.692 5.086 5.193 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.297 6.239 7.326 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.434 7.003 6.233 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.153 8.546 5.694 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.131 7.271 4.995 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.577 6.870 7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.390 8.611 7.646 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.018 8.462 5.554 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.427 6.882 6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.894 8.593 7.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.967 7.917 8.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.571 9.448 7.712 1.00 0.00 H new ATOM 122 N GLN A 12 2.139 5.134 3.714 1.00 0.00 N ATOM 123 CA GLN A 12 2.808 5.449 2.418 1.00 0.00 C ATOM 124 C GLN A 12 2.022 4.821 1.263 1.00 0.00 C ATOM 125 O GLN A 12 2.334 5.026 0.106 1.00 0.00 O ATOM 126 CB GLN A 12 4.235 4.894 2.426 1.00 0.00 C ATOM 127 CG GLN A 12 5.199 5.968 2.936 1.00 0.00 C ATOM 128 CD GLN A 12 6.426 6.030 2.023 1.00 0.00 C ATOM 129 OE1 GLN A 12 7.547 6.000 2.492 1.00 0.00 O ATOM 130 NE2 GLN A 12 6.261 6.118 0.732 1.00 0.00 N ATOM 0 H GLN A 12 2.634 4.470 4.310 1.00 0.00 H new ATOM 0 HA GLN A 12 2.840 6.531 2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.289 4.010 3.062 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.520 4.582 1.421 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.701 6.937 2.959 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.504 5.742 3.958 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.320 6.143 0.339 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.073 6.162 0.116 1.00 0.00 H new ATOM 139 N CYS A 13 1.004 4.063 1.564 1.00 0.00 N ATOM 140 CA CYS A 13 0.202 3.429 0.479 1.00 0.00 C ATOM 141 C CYS A 13 -1.287 3.663 0.744 1.00 0.00 C ATOM 142 O CYS A 13 -2.141 3.096 0.091 1.00 0.00 O ATOM 143 CB CYS A 13 0.481 1.925 0.446 1.00 0.00 C ATOM 144 SG CYS A 13 0.560 1.368 -1.274 1.00 0.00 S ATOM 0 H CYS A 13 0.693 3.855 2.513 1.00 0.00 H new ATOM 0 HA CYS A 13 0.477 3.870 -0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.420 1.707 0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.303 1.386 0.979 1.00 0.00 H new ATOM 149 N TYR A 14 -1.602 4.493 1.696 1.00 0.00 N ATOM 150 CA TYR A 14 -3.032 4.770 2.012 1.00 0.00 C ATOM 151 C TYR A 14 -3.701 5.569 0.881 1.00 0.00 C ATOM 152 O TYR A 14 -4.800 5.245 0.478 1.00 0.00 O ATOM 153 CB TYR A 14 -3.114 5.568 3.313 1.00 0.00 C ATOM 154 CG TYR A 14 -3.248 4.613 4.474 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.366 3.533 4.596 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.256 4.805 5.425 1.00 0.00 C ATOM 157 CE1 TYR A 14 -2.492 2.645 5.669 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.382 3.916 6.499 1.00 0.00 C ATOM 159 CZ TYR A 14 -3.500 2.836 6.620 1.00 0.00 C ATOM 160 OH TYR A 14 -3.625 1.959 7.678 1.00 0.00 O ATOM 0 H TYR A 14 -0.928 4.995 2.273 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.555 3.820 2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.222 6.183 3.433 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.967 6.246 3.284 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.588 3.385 3.861 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.936 5.638 5.331 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.811 1.812 5.763 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.160 4.063 7.234 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.374 2.236 8.246 1.00 0.00 H new ATOM 170 N PRO A 15 -3.036 6.598 0.412 1.00 0.00 N ATOM 171 CA PRO A 15 -3.575 7.461 -0.658 1.00 0.00 C ATOM 172 C PRO A 15 -3.434 6.787 -2.024 1.00 0.00 C ATOM 173 O PRO A 15 -4.397 6.611 -2.741 1.00 0.00 O ATOM 174 CB PRO A 15 -2.700 8.713 -0.584 1.00 0.00 C ATOM 175 CG PRO A 15 -1.382 8.281 0.099 1.00 0.00 C ATOM 176 CD PRO A 15 -1.696 7.000 0.891 1.00 0.00 C ATOM 0 HA PRO A 15 -4.637 7.674 -0.534 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.509 9.113 -1.580 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.194 9.500 -0.014 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.604 8.097 -0.642 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.014 9.065 0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.955 6.223 0.702 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.696 7.186 1.965 1.00 0.00 H new ATOM 184 N HIS A 16 -2.241 6.413 -2.389 1.00 0.00 N ATOM 185 CA HIS A 16 -2.038 5.756 -3.708 1.00 0.00 C ATOM 186 C HIS A 16 -3.018 4.580 -3.836 1.00 0.00 C ATOM 187 O HIS A 16 -3.622 4.374 -4.871 1.00 0.00 O ATOM 188 CB HIS A 16 -0.576 5.281 -3.803 1.00 0.00 C ATOM 189 CG HIS A 16 -0.476 4.011 -4.607 1.00 0.00 C ATOM 190 ND1 HIS A 16 0.095 3.972 -5.868 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.867 2.729 -4.330 1.00 0.00 C ATOM 192 CE1 HIS A 16 0.031 2.700 -6.302 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.548 1.899 -5.401 1.00 0.00 N ATOM 0 H HIS A 16 -1.397 6.534 -1.830 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.230 6.452 -4.524 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.034 6.058 -4.265 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.177 5.115 -2.802 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.350 2.410 -3.418 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.402 2.367 -7.260 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.719 0.897 -5.481 1.00 0.00 H new ATOM 201 N CYS A 17 -3.181 3.812 -2.794 1.00 0.00 N ATOM 202 CA CYS A 17 -4.124 2.657 -2.865 1.00 0.00 C ATOM 203 C CYS A 17 -5.555 3.177 -3.009 1.00 0.00 C ATOM 204 O CYS A 17 -6.348 2.643 -3.760 1.00 0.00 O ATOM 205 CB CYS A 17 -4.020 1.825 -1.586 1.00 0.00 C ATOM 206 SG CYS A 17 -2.535 0.793 -1.645 1.00 0.00 S ATOM 0 H CYS A 17 -2.705 3.932 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.867 2.037 -3.724 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.984 2.481 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.905 1.199 -1.476 1.00 0.00 H new ATOM 211 N LYS A 18 -5.894 4.212 -2.289 1.00 0.00 N ATOM 212 CA LYS A 18 -7.275 4.764 -2.375 1.00 0.00 C ATOM 213 C LYS A 18 -7.600 5.131 -3.826 1.00 0.00 C ATOM 214 O LYS A 18 -8.691 4.901 -4.304 1.00 0.00 O ATOM 215 CB LYS A 18 -7.376 6.015 -1.499 1.00 0.00 C ATOM 216 CG LYS A 18 -8.786 6.599 -1.605 1.00 0.00 C ATOM 217 CD LYS A 18 -9.583 6.242 -0.349 1.00 0.00 C ATOM 218 CE LYS A 18 -10.895 7.029 -0.337 1.00 0.00 C ATOM 219 NZ LYS A 18 -11.968 6.192 0.270 1.00 0.00 N ATOM 0 H LYS A 18 -5.272 4.700 -1.644 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.985 4.013 -2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.151 5.765 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.640 6.754 -1.815 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.735 7.682 -1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.287 6.208 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.788 5.172 -0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.000 6.473 0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.773 7.952 0.230 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.171 7.313 -1.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.861 6.725 0.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.089 5.324 -0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.704 5.942 1.244 1.00 0.00 H new ATOM 233 N LYS A 19 -6.662 5.704 -4.528 1.00 0.00 N ATOM 234 CA LYS A 19 -6.923 6.088 -5.944 1.00 0.00 C ATOM 235 C LYS A 19 -6.788 4.858 -6.844 1.00 0.00 C ATOM 236 O LYS A 19 -7.235 4.854 -7.974 1.00 0.00 O ATOM 237 CB LYS A 19 -5.911 7.151 -6.378 1.00 0.00 C ATOM 238 CG LYS A 19 -5.912 8.300 -5.369 1.00 0.00 C ATOM 239 CD LYS A 19 -4.611 9.095 -5.497 1.00 0.00 C ATOM 240 CE LYS A 19 -4.413 9.525 -6.952 1.00 0.00 C ATOM 241 NZ LYS A 19 -3.511 10.711 -7.003 1.00 0.00 N ATOM 0 H LYS A 19 -5.727 5.923 -4.183 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.933 6.489 -6.030 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.915 6.714 -6.446 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.163 7.525 -7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.768 8.952 -5.546 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.013 7.909 -4.357 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.643 9.971 -4.850 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.768 8.487 -5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.986 8.705 -7.529 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.375 9.767 -7.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.377 11.003 -7.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.936 11.494 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.590 10.465 -6.587 1.00 0.00 H new ATOM 255 N GLU A 20 -6.171 3.817 -6.358 1.00 0.00 N ATOM 256 CA GLU A 20 -6.008 2.595 -7.194 1.00 0.00 C ATOM 257 C GLU A 20 -7.304 1.777 -7.179 1.00 0.00 C ATOM 258 O GLU A 20 -7.964 1.629 -8.187 1.00 0.00 O ATOM 259 CB GLU A 20 -4.861 1.748 -6.641 1.00 0.00 C ATOM 260 CG GLU A 20 -3.741 1.666 -7.681 1.00 0.00 C ATOM 261 CD GLU A 20 -3.042 0.311 -7.572 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.147 -0.305 -6.524 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.413 -0.089 -8.538 1.00 0.00 O ATOM 0 H GLU A 20 -5.773 3.759 -5.420 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.783 2.889 -8.219 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.483 2.187 -5.717 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.218 0.748 -6.396 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.150 1.796 -8.683 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.023 2.471 -7.523 1.00 0.00 H new ATOM 270 N THR A 21 -7.669 1.238 -6.047 1.00 0.00 N ATOM 271 CA THR A 21 -8.919 0.425 -5.981 1.00 0.00 C ATOM 272 C THR A 21 -10.034 1.235 -5.318 1.00 0.00 C ATOM 273 O THR A 21 -11.200 1.046 -5.601 1.00 0.00 O ATOM 274 CB THR A 21 -8.658 -0.845 -5.167 1.00 0.00 C ATOM 275 OG1 THR A 21 -9.840 -1.634 -5.136 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.259 -0.467 -3.740 1.00 0.00 C ATOM 0 H THR A 21 -7.159 1.324 -5.168 1.00 0.00 H new ATOM 0 HA THR A 21 -9.225 0.156 -6.992 1.00 0.00 H new ATOM 0 HB THR A 21 -7.850 -1.414 -5.628 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.335 -1.449 -4.311 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.074 -1.372 -3.162 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.354 0.140 -3.764 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.065 0.101 -3.275 1.00 0.00 H new ATOM 284 N GLY A 22 -9.691 2.132 -4.437 1.00 0.00 N ATOM 285 CA GLY A 22 -10.739 2.945 -3.758 1.00 0.00 C ATOM 286 C GLY A 22 -10.738 2.630 -2.262 1.00 0.00 C ATOM 287 O GLY A 22 -11.742 2.760 -1.589 1.00 0.00 O ATOM 0 H GLY A 22 -8.732 2.338 -4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.551 4.007 -3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.718 2.727 -4.186 1.00 0.00 H new ATOM 291 N TYR A 23 -9.618 2.216 -1.736 1.00 0.00 N ATOM 292 CA TYR A 23 -9.554 1.892 -0.283 1.00 0.00 C ATOM 293 C TYR A 23 -8.178 2.288 0.269 1.00 0.00 C ATOM 294 O TYR A 23 -7.165 1.874 -0.259 1.00 0.00 O ATOM 295 CB TYR A 23 -9.762 0.389 -0.091 1.00 0.00 C ATOM 296 CG TYR A 23 -11.074 -0.020 -0.713 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.279 0.280 -0.067 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.086 -0.701 -1.936 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.497 -0.100 -0.645 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.303 -1.081 -2.514 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.508 -0.781 -1.868 1.00 0.00 C ATOM 302 OH TYR A 23 -14.708 -1.156 -2.438 1.00 0.00 O ATOM 0 H TYR A 23 -8.746 2.088 -2.249 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.332 2.441 0.248 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.942 -0.164 -0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.758 0.143 0.971 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.270 0.804 0.877 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.156 -0.933 -2.434 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.427 0.132 -0.147 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.312 -1.605 -3.458 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.537 -1.618 -3.285 1.00 0.00 H new ATOM 312 N PRO A 24 -8.180 3.075 1.316 1.00 0.00 N ATOM 313 CA PRO A 24 -6.938 3.540 1.959 1.00 0.00 C ATOM 314 C PRO A 24 -6.361 2.444 2.859 1.00 0.00 C ATOM 315 O PRO A 24 -5.370 2.639 3.534 1.00 0.00 O ATOM 316 CB PRO A 24 -7.393 4.742 2.791 1.00 0.00 C ATOM 317 CG PRO A 24 -8.910 4.556 3.034 1.00 0.00 C ATOM 318 CD PRO A 24 -9.413 3.578 1.956 1.00 0.00 C ATOM 0 HA PRO A 24 -6.154 3.793 1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.851 4.788 3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.196 5.676 2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.097 4.161 4.033 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.433 5.510 2.966 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.993 2.766 2.395 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.060 4.079 1.235 1.00 0.00 H new ATOM 326 N ASN A 25 -6.977 1.293 2.879 1.00 0.00 N ATOM 327 CA ASN A 25 -6.466 0.189 3.739 1.00 0.00 C ATOM 328 C ASN A 25 -5.408 -0.611 2.976 1.00 0.00 C ATOM 329 O ASN A 25 -5.717 -1.544 2.261 1.00 0.00 O ATOM 330 CB ASN A 25 -7.622 -0.736 4.126 1.00 0.00 C ATOM 331 CG ASN A 25 -7.254 -1.510 5.393 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.451 -1.056 6.184 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.810 -2.668 5.621 1.00 0.00 N ATOM 0 H ASN A 25 -7.812 1.070 2.337 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.021 0.612 4.640 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.528 -0.153 4.293 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.835 -1.429 3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.571 -3.192 6.463 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.484 -3.050 4.957 1.00 0.00 H new ATOM 340 N ALA A 26 -4.161 -0.257 3.125 1.00 0.00 N ATOM 341 CA ALA A 26 -3.086 -0.999 2.411 1.00 0.00 C ATOM 342 C ALA A 26 -1.867 -1.127 3.325 1.00 0.00 C ATOM 343 O ALA A 26 -1.660 -0.327 4.215 1.00 0.00 O ATOM 344 CB ALA A 26 -2.695 -0.240 1.143 1.00 0.00 C ATOM 0 H ALA A 26 -3.841 0.514 3.711 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.446 -1.992 2.141 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.908 -0.784 0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.564 -0.147 0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.334 0.753 1.410 1.00 0.00 H new ATOM 350 N LYS A 27 -1.059 -2.131 3.117 1.00 0.00 N ATOM 351 CA LYS A 27 0.142 -2.307 3.980 1.00 0.00 C ATOM 352 C LYS A 27 1.399 -2.376 3.109 1.00 0.00 C ATOM 353 O LYS A 27 1.370 -2.864 1.998 1.00 0.00 O ATOM 354 CB LYS A 27 0.008 -3.604 4.781 1.00 0.00 C ATOM 355 CG LYS A 27 -0.500 -3.285 6.188 1.00 0.00 C ATOM 356 CD LYS A 27 -1.844 -2.560 6.095 1.00 0.00 C ATOM 357 CE LYS A 27 -2.758 -3.036 7.225 1.00 0.00 C ATOM 358 NZ LYS A 27 -3.830 -2.027 7.457 1.00 0.00 N ATOM 0 H LYS A 27 -1.179 -2.835 2.389 1.00 0.00 H new ATOM 0 HA LYS A 27 0.222 -1.461 4.663 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.681 -4.284 4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.972 -4.110 4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.610 -4.204 6.763 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.224 -2.664 6.715 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.694 -1.483 6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.309 -2.756 5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.200 -3.999 6.968 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.180 -3.184 8.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.268 -2.193 8.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.419 -1.072 7.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.552 -2.111 6.713 1.00 0.00 H new ATOM 372 N CYS A 28 2.504 -1.896 3.612 1.00 0.00 N ATOM 373 CA CYS A 28 3.766 -1.938 2.820 1.00 0.00 C ATOM 374 C CYS A 28 4.610 -3.123 3.291 1.00 0.00 C ATOM 375 O CYS A 28 5.317 -3.042 4.277 1.00 0.00 O ATOM 376 CB CYS A 28 4.546 -0.639 3.033 1.00 0.00 C ATOM 377 SG CYS A 28 3.797 0.687 2.054 1.00 0.00 S ATOM 0 H CYS A 28 2.587 -1.476 4.538 1.00 0.00 H new ATOM 0 HA CYS A 28 3.533 -2.049 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.544 -0.371 4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.587 -0.776 2.741 1.00 0.00 H new ATOM 382 N MET A 29 4.539 -4.228 2.600 1.00 0.00 N ATOM 383 CA MET A 29 5.331 -5.418 3.019 1.00 0.00 C ATOM 384 C MET A 29 6.580 -5.546 2.142 1.00 0.00 C ATOM 385 O MET A 29 6.532 -6.072 1.049 1.00 0.00 O ATOM 386 CB MET A 29 4.476 -6.677 2.871 1.00 0.00 C ATOM 387 CG MET A 29 4.964 -7.743 3.853 1.00 0.00 C ATOM 388 SD MET A 29 5.396 -9.247 2.945 1.00 0.00 S ATOM 389 CE MET A 29 4.034 -10.275 3.548 1.00 0.00 C ATOM 0 H MET A 29 3.968 -4.358 1.765 1.00 0.00 H new ATOM 0 HA MET A 29 5.632 -5.300 4.060 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.429 -6.443 3.063 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.537 -7.053 1.850 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.830 -7.376 4.403 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.188 -7.959 4.587 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.105 -11.269 3.106 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.092 -10.355 4.633 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.084 -9.821 3.268 1.00 0.00 H new ATOM 399 N ASN A 30 7.700 -5.076 2.619 1.00 0.00 N ATOM 400 CA ASN A 30 8.956 -5.178 1.822 1.00 0.00 C ATOM 401 C ASN A 30 8.781 -4.468 0.476 1.00 0.00 C ATOM 402 O ASN A 30 8.951 -5.057 -0.572 1.00 0.00 O ATOM 403 CB ASN A 30 9.288 -6.652 1.579 1.00 0.00 C ATOM 404 CG ASN A 30 10.498 -7.051 2.426 1.00 0.00 C ATOM 405 OD1 ASN A 30 11.517 -7.453 1.898 1.00 0.00 O ATOM 406 ND2 ASN A 30 10.430 -6.957 3.725 1.00 0.00 N ATOM 0 H ASN A 30 7.800 -4.625 3.528 1.00 0.00 H new ATOM 0 HA ASN A 30 9.768 -4.705 2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.431 -7.275 1.834 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.500 -6.818 0.523 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.232 -7.221 4.298 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.575 -6.620 4.168 1.00 0.00 H new ATOM 413 N ARG A 31 8.451 -3.205 0.496 1.00 0.00 N ATOM 414 CA ARG A 31 8.277 -2.458 -0.782 1.00 0.00 C ATOM 415 C ARG A 31 7.136 -3.073 -1.597 1.00 0.00 C ATOM 416 O ARG A 31 6.952 -2.758 -2.755 1.00 0.00 O ATOM 417 CB ARG A 31 9.573 -2.526 -1.592 1.00 0.00 C ATOM 418 CG ARG A 31 10.436 -1.303 -1.279 1.00 0.00 C ATOM 419 CD ARG A 31 11.613 -1.719 -0.397 1.00 0.00 C ATOM 420 NE ARG A 31 12.858 -1.754 -1.215 1.00 0.00 N ATOM 421 CZ ARG A 31 13.358 -0.646 -1.690 1.00 0.00 C ATOM 422 NH1 ARG A 31 13.264 0.459 -1.002 1.00 0.00 N ATOM 423 NH2 ARG A 31 13.954 -0.643 -2.851 1.00 0.00 N ATOM 0 H ARG A 31 8.294 -2.658 1.343 1.00 0.00 H new ATOM 0 HA ARG A 31 8.037 -1.419 -0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.117 -3.439 -1.351 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.347 -2.561 -2.658 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.801 -0.857 -2.204 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.839 -0.544 -0.773 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.728 -1.018 0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.425 -2.699 0.041 1.00 0.00 H new ATOM 0 HE ARG A 31 13.319 -2.644 -1.404 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.800 0.456 -0.094 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.655 1.325 -1.373 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.029 -1.507 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.344 0.223 -3.222 1.00 0.00 H new ATOM 437 N LYS A 32 6.366 -3.942 -1.004 1.00 0.00 N ATOM 438 CA LYS A 32 5.239 -4.565 -1.753 1.00 0.00 C ATOM 439 C LYS A 32 3.917 -4.001 -1.233 1.00 0.00 C ATOM 440 O LYS A 32 3.416 -4.412 -0.206 1.00 0.00 O ATOM 441 CB LYS A 32 5.266 -6.080 -1.555 1.00 0.00 C ATOM 442 CG LYS A 32 5.296 -6.771 -2.919 1.00 0.00 C ATOM 443 CD LYS A 32 3.996 -6.474 -3.669 1.00 0.00 C ATOM 444 CE LYS A 32 4.300 -6.263 -5.153 1.00 0.00 C ATOM 445 NZ LYS A 32 4.360 -7.583 -5.841 1.00 0.00 N ATOM 0 H LYS A 32 6.468 -4.247 -0.036 1.00 0.00 H new ATOM 0 HA LYS A 32 5.338 -4.342 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.141 -6.366 -0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.389 -6.400 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.151 -6.420 -3.498 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.417 -7.847 -2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.295 -7.299 -3.544 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.519 -5.586 -3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.531 -5.639 -5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.247 -5.737 -5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.567 -7.439 -6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.109 -8.164 -5.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.446 -8.069 -5.741 1.00 0.00 H new ATOM 459 N CYS A 33 3.352 -3.056 -1.931 1.00 0.00 N ATOM 460 CA CYS A 33 2.067 -2.458 -1.474 1.00 0.00 C ATOM 461 C CYS A 33 0.931 -3.468 -1.652 1.00 0.00 C ATOM 462 O CYS A 33 0.808 -4.108 -2.676 1.00 0.00 O ATOM 463 CB CYS A 33 1.768 -1.207 -2.300 1.00 0.00 C ATOM 464 SG CYS A 33 2.247 0.261 -1.356 1.00 0.00 S ATOM 0 H CYS A 33 3.725 -2.672 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 33 2.149 -2.192 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.313 -1.241 -3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.707 -1.165 -2.547 1.00 0.00 H new ATOM 469 N LYS A 34 0.095 -3.606 -0.660 1.00 0.00 N ATOM 470 CA LYS A 34 -1.040 -4.564 -0.764 1.00 0.00 C ATOM 471 C LYS A 34 -2.320 -3.872 -0.293 1.00 0.00 C ATOM 472 O LYS A 34 -2.627 -3.850 0.882 1.00 0.00 O ATOM 473 CB LYS A 34 -0.766 -5.785 0.119 1.00 0.00 C ATOM 474 CG LYS A 34 0.645 -6.310 -0.154 1.00 0.00 C ATOM 475 CD LYS A 34 1.031 -7.323 0.927 1.00 0.00 C ATOM 476 CE LYS A 34 1.036 -8.732 0.330 1.00 0.00 C ATOM 477 NZ LYS A 34 -0.367 -9.206 0.163 1.00 0.00 N ATOM 0 H LYS A 34 0.150 -3.094 0.221 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.153 -4.888 -1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -0.868 -5.516 1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.500 -6.565 -0.083 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.686 -6.778 -1.137 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.356 -5.484 -0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.015 -7.084 1.329 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.326 -7.271 1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.547 -8.729 -0.633 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.586 -9.412 0.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.363 -10.182 -0.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.855 -9.175 1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.863 -8.591 -0.514 1.00 0.00 H new ATOM 491 N CYS A 35 -3.068 -3.304 -1.199 1.00 0.00 N ATOM 492 CA CYS A 35 -4.327 -2.614 -0.794 1.00 0.00 C ATOM 493 C CYS A 35 -5.487 -3.608 -0.868 1.00 0.00 C ATOM 494 O CYS A 35 -5.839 -4.088 -1.928 1.00 0.00 O ATOM 495 CB CYS A 35 -4.622 -1.424 -1.726 1.00 0.00 C ATOM 496 SG CYS A 35 -3.120 -0.893 -2.596 1.00 0.00 S ATOM 0 H CYS A 35 -2.864 -3.287 -2.198 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.210 -2.240 0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.386 -1.705 -2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.023 -0.593 -1.146 1.00 0.00 H new ATOM 501 N PHE A 36 -6.081 -3.927 0.248 1.00 0.00 N ATOM 502 CA PHE A 36 -7.214 -4.895 0.238 1.00 0.00 C ATOM 503 C PHE A 36 -8.532 -4.143 0.050 1.00 0.00 C ATOM 504 O PHE A 36 -9.237 -4.338 -0.919 1.00 0.00 O ATOM 505 CB PHE A 36 -7.244 -5.659 1.563 1.00 0.00 C ATOM 506 CG PHE A 36 -6.228 -6.776 1.525 1.00 0.00 C ATOM 507 CD1 PHE A 36 -6.505 -7.949 0.812 1.00 0.00 C ATOM 508 CD2 PHE A 36 -5.010 -6.639 2.200 1.00 0.00 C ATOM 509 CE1 PHE A 36 -5.564 -8.985 0.776 1.00 0.00 C ATOM 510 CE2 PHE A 36 -4.069 -7.675 2.166 1.00 0.00 C ATOM 511 CZ PHE A 36 -4.346 -8.847 1.453 1.00 0.00 C ATOM 0 H PHE A 36 -5.831 -3.560 1.166 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.081 -5.599 -0.584 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.026 -4.983 2.390 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.240 -6.065 1.738 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.445 -8.054 0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.796 -5.733 2.748 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.777 -9.890 0.226 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.130 -7.570 2.689 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.620 -9.646 1.425 1.00 0.00 H new ATOM 521 N GLY A 37 -8.873 -3.282 0.970 1.00 0.00 N ATOM 522 CA GLY A 37 -10.146 -2.519 0.841 1.00 0.00 C ATOM 523 C GLY A 37 -11.332 -3.444 1.128 1.00 0.00 C ATOM 524 O GLY A 37 -11.924 -4.006 0.228 1.00 0.00 O ATOM 0 H GLY A 37 -8.325 -3.074 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.150 -1.679 1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.232 -2.102 -0.163 1.00 0.00 H new ATOM 528 N ARG A 38 -11.684 -3.604 2.375 1.00 0.00 N ATOM 529 CA ARG A 38 -12.833 -4.490 2.717 1.00 0.00 C ATOM 530 C ARG A 38 -13.063 -4.466 4.229 1.00 0.00 C ATOM 531 O ARG A 38 -13.363 -3.402 4.746 1.00 0.00 O ATOM 532 CB ARG A 38 -12.527 -5.922 2.272 1.00 0.00 C ATOM 533 CG ARG A 38 -13.173 -6.181 0.909 1.00 0.00 C ATOM 534 CD ARG A 38 -13.861 -7.548 0.922 1.00 0.00 C ATOM 535 NE ARG A 38 -13.276 -8.408 -0.146 1.00 0.00 N ATOM 536 CZ ARG A 38 -12.340 -9.268 0.150 1.00 0.00 C ATOM 537 NH1 ARG A 38 -11.362 -8.922 0.940 1.00 0.00 N ATOM 538 NH2 ARG A 38 -12.383 -10.474 -0.345 1.00 0.00 N ATOM 539 OXT ARG A 38 -12.934 -5.512 4.845 1.00 0.00 O ATOM 0 H ARG A 38 -11.226 -3.160 3.171 1.00 0.00 H new ATOM 0 HA ARG A 38 -13.728 -4.135 2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.449 -6.073 2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -12.906 -6.632 3.007 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -13.898 -5.399 0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.417 -6.150 0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.734 -8.022 1.895 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.933 -7.429 0.762 1.00 0.00 H new ATOM 0 HE ARG A 38 -13.607 -8.324 -1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -11.328 -7.979 1.327 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -10.631 -9.595 1.171 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.148 -10.745 -0.963 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.652 -11.146 -0.114 1.00 0.00 H new TER 553 ARG A 38