USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 486 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 30 SER OG : rot 180:sc= 0.0273 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc=0.000224 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -170:sc= 0.0854 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -11.4! C(o=-11!,f=-21!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -0.399 K(o=-0.4,f=-4.5!) USER MOD Single : A 34 CYS SG : rot 150:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 77:sc= 0.233 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.73 X(o=-0.73,f=-0.97) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 8 -9.191 7.075 -2.020 1.00 4.51 N ATOM 70 CA GLN A 8 -10.101 5.916 -2.253 1.00 5.30 C ATOM 71 C GLN A 8 -10.070 4.973 -1.039 1.00 5.47 C ATOM 72 O GLN A 8 -10.986 4.200 -0.827 1.00 6.21 O ATOM 73 CB GLN A 8 -9.637 5.153 -3.499 1.00 5.63 C ATOM 74 CG GLN A 8 -9.991 5.952 -4.759 1.00 6.22 C ATOM 75 CD GLN A 8 -11.414 5.605 -5.207 1.00 7.21 C ATOM 76 OE1 GLN A 8 -12.370 6.198 -4.747 1.00 7.78 O ATOM 77 NE2 GLN A 8 -11.598 4.664 -6.095 1.00 7.68 N ATOM 0 HA GLN A 8 -11.118 6.280 -2.398 1.00 5.30 H new ATOM 0 HB2 GLN A 8 -8.561 4.985 -3.454 1.00 5.63 H new ATOM 0 HB3 GLN A 8 -10.111 4.172 -3.534 1.00 5.63 H new ATOM 0 HG2 GLN A 8 -9.913 7.020 -4.558 1.00 6.22 H new ATOM 0 HG3 GLN A 8 -9.283 5.725 -5.556 1.00 6.22 H new ATOM 0 HE21 GLN A 8 -10.797 4.165 -6.483 1.00 7.68 H new ATOM 0 HE22 GLN A 8 -12.542 4.429 -6.401 1.00 7.68 H new ATOM 86 N CYS A 9 -9.024 5.030 -0.242 1.00 5.04 N ATOM 87 CA CYS A 9 -8.931 4.142 0.953 1.00 5.45 C ATOM 88 C CYS A 9 -8.772 4.984 2.219 1.00 5.99 C ATOM 89 O CYS A 9 -7.714 5.526 2.484 1.00 6.13 O ATOM 90 CB CYS A 9 -7.715 3.219 0.811 1.00 5.08 C ATOM 91 SG CYS A 9 -8.252 1.580 0.272 1.00 5.12 S ATOM 0 H CYS A 9 -8.231 5.658 -0.374 1.00 5.04 H new ATOM 0 HA CYS A 9 -9.842 3.548 1.025 1.00 5.45 H new ATOM 0 HB2 CYS A 9 -7.012 3.637 0.091 1.00 5.08 H new ATOM 0 HB3 CYS A 9 -7.190 3.145 1.763 1.00 5.08 H new ATOM 96 N ILE A 10 -9.808 5.068 3.023 1.00 6.61 N ATOM 97 CA ILE A 10 -9.705 5.841 4.299 1.00 7.44 C ATOM 98 C ILE A 10 -8.698 5.115 5.202 1.00 7.48 C ATOM 99 O ILE A 10 -7.931 5.729 5.918 1.00 8.16 O ATOM 100 CB ILE A 10 -11.079 5.909 4.991 1.00 8.38 C ATOM 101 CG1 ILE A 10 -12.088 6.658 4.102 1.00 8.63 C ATOM 102 CG2 ILE A 10 -10.951 6.640 6.332 1.00 9.31 C ATOM 103 CD1 ILE A 10 -11.508 8.006 3.653 1.00 9.47 C ATOM 0 H ILE A 10 -10.716 4.636 2.850 1.00 6.61 H new ATOM 0 HA ILE A 10 -9.376 6.861 4.100 1.00 7.44 H new ATOM 0 HB ILE A 10 -11.433 4.892 5.159 1.00 8.38 H new ATOM 0 HG12 ILE A 10 -12.334 6.052 3.230 1.00 8.63 H new ATOM 0 HG13 ILE A 10 -13.016 6.819 4.650 1.00 8.63 H new ATOM 0 HG21 ILE A 10 -11.926 6.685 6.817 1.00 9.31 H new ATOM 0 HG22 ILE A 10 -10.251 6.104 6.973 1.00 9.31 H new ATOM 0 HG23 ILE A 10 -10.584 7.652 6.161 1.00 9.31 H new ATOM 0 HD11 ILE A 10 -12.234 8.523 3.025 1.00 9.47 H new ATOM 0 HD12 ILE A 10 -11.285 8.616 4.528 1.00 9.47 H new ATOM 0 HD13 ILE A 10 -10.592 7.837 3.086 1.00 9.47 H new ATOM 115 N LYS A 11 -8.687 3.803 5.137 1.00 6.93 N ATOM 116 CA LYS A 11 -7.727 2.996 5.942 1.00 7.15 C ATOM 117 C LYS A 11 -6.857 2.191 4.972 1.00 6.42 C ATOM 118 O LYS A 11 -7.365 1.440 4.158 1.00 6.35 O ATOM 119 CB LYS A 11 -8.497 2.039 6.861 1.00 8.05 C ATOM 120 CG LYS A 11 -8.996 2.794 8.097 1.00 8.65 C ATOM 121 CD LYS A 11 -10.454 3.214 7.888 1.00 9.04 C ATOM 122 CE LYS A 11 -10.827 4.297 8.905 1.00 9.50 C ATOM 123 NZ LYS A 11 -11.360 3.660 10.145 1.00 9.69 N ATOM 0 H LYS A 11 -9.314 3.254 4.550 1.00 6.93 H new ATOM 0 HA LYS A 11 -7.107 3.648 6.558 1.00 7.15 H new ATOM 0 HB2 LYS A 11 -9.340 1.605 6.324 1.00 8.05 H new ATOM 0 HB3 LYS A 11 -7.852 1.214 7.164 1.00 8.05 H new ATOM 0 HG2 LYS A 11 -8.912 2.161 8.981 1.00 8.65 H new ATOM 0 HG3 LYS A 11 -8.376 3.673 8.274 1.00 8.65 H new ATOM 0 HD2 LYS A 11 -10.593 3.589 6.874 1.00 9.04 H new ATOM 0 HD3 LYS A 11 -11.111 2.352 8.002 1.00 9.04 H new ATOM 0 HE2 LYS A 11 -9.953 4.903 9.143 1.00 9.50 H new ATOM 0 HE3 LYS A 11 -11.573 4.968 8.479 1.00 9.50 H new ATOM 0 HZ1 LYS A 11 -11.612 4.398 10.833 1.00 9.69 H new ATOM 0 HZ2 LYS A 11 -12.205 3.100 9.912 1.00 9.69 H new ATOM 0 HZ3 LYS A 11 -10.635 3.038 10.555 1.00 9.69 H new ATOM 137 N THR A 12 -5.557 2.351 5.031 1.00 6.02 N ATOM 138 CA THR A 12 -4.668 1.600 4.088 1.00 5.35 C ATOM 139 C THR A 12 -4.271 0.245 4.671 1.00 5.31 C ATOM 140 O THR A 12 -4.735 -0.161 5.722 1.00 5.80 O ATOM 141 CB THR A 12 -3.402 2.406 3.782 1.00 5.23 C ATOM 142 OG1 THR A 12 -3.208 3.415 4.765 1.00 5.90 O ATOM 143 CG2 THR A 12 -3.531 3.038 2.400 1.00 5.32 C ATOM 0 H THR A 12 -5.075 2.965 5.687 1.00 6.02 H new ATOM 0 HA THR A 12 -5.228 1.440 3.166 1.00 5.35 H new ATOM 0 HB THR A 12 -2.539 1.740 3.799 1.00 5.23 H new ATOM 0 HG1 THR A 12 -2.493 4.020 4.477 1.00 5.90 H new ATOM 0 HG21 THR A 12 -2.632 3.613 2.178 1.00 5.32 H new ATOM 0 HG22 THR A 12 -3.655 2.255 1.652 1.00 5.32 H new ATOM 0 HG23 THR A 12 -4.398 3.698 2.381 1.00 5.32 H new ATOM 151 N TYR A 13 -3.425 -0.464 3.966 1.00 4.96 N ATOM 152 CA TYR A 13 -2.986 -1.808 4.421 1.00 5.03 C ATOM 153 C TYR A 13 -1.720 -1.695 5.270 1.00 5.08 C ATOM 154 O TYR A 13 -0.716 -1.158 4.837 1.00 4.67 O ATOM 155 CB TYR A 13 -2.695 -2.669 3.188 1.00 4.85 C ATOM 156 CG TYR A 13 -2.785 -4.135 3.524 1.00 5.22 C ATOM 157 CD1 TYR A 13 -3.560 -4.572 4.601 1.00 5.34 C ATOM 158 CD2 TYR A 13 -2.084 -5.055 2.741 1.00 5.75 C ATOM 159 CE1 TYR A 13 -3.634 -5.936 4.901 1.00 5.79 C ATOM 160 CE2 TYR A 13 -2.156 -6.422 3.038 1.00 6.30 C ATOM 161 CZ TYR A 13 -2.932 -6.863 4.119 1.00 6.23 C ATOM 162 OH TYR A 13 -3.006 -8.211 4.409 1.00 6.84 O ATOM 0 H TYR A 13 -3.017 -0.159 3.082 1.00 4.96 H new ATOM 0 HA TYR A 13 -3.772 -2.261 5.025 1.00 5.03 H new ATOM 0 HB2 TYR A 13 -3.404 -2.429 2.396 1.00 4.85 H new ATOM 0 HB3 TYR A 13 -1.700 -2.440 2.806 1.00 4.85 H new ATOM 0 HD1 TYR A 13 -4.102 -3.857 5.202 1.00 5.34 H new ATOM 0 HD2 TYR A 13 -1.488 -4.713 1.908 1.00 5.75 H new ATOM 0 HE1 TYR A 13 -4.232 -6.275 5.735 1.00 5.79 H new ATOM 0 HE2 TYR A 13 -1.614 -7.135 2.435 1.00 6.30 H new ATOM 0 HH TYR A 13 -2.461 -8.714 3.768 1.00 6.84 H new ATOM 172 N SER A 14 -1.759 -2.221 6.468 1.00 5.82 N ATOM 173 CA SER A 14 -0.559 -2.178 7.353 1.00 6.06 C ATOM 174 C SER A 14 0.125 -3.549 7.343 1.00 6.51 C ATOM 175 O SER A 14 1.331 -3.645 7.471 1.00 6.88 O ATOM 176 CB SER A 14 -0.975 -1.809 8.782 1.00 6.42 C ATOM 177 OG SER A 14 -1.726 -2.874 9.354 1.00 6.80 O ATOM 0 H SER A 14 -2.575 -2.680 6.872 1.00 5.82 H new ATOM 0 HA SER A 14 0.136 -1.423 6.986 1.00 6.06 H new ATOM 0 HB2 SER A 14 -0.091 -1.608 9.388 1.00 6.42 H new ATOM 0 HB3 SER A 14 -1.570 -0.896 8.773 1.00 6.42 H new ATOM 0 HG SER A 14 -1.989 -2.635 10.268 1.00 6.80 H new ATOM 183 N LYS A 15 -0.634 -4.612 7.173 1.00 6.59 N ATOM 184 CA LYS A 15 -0.021 -5.968 7.136 1.00 7.06 C ATOM 185 C LYS A 15 0.620 -6.171 5.758 1.00 6.32 C ATOM 186 O LYS A 15 0.065 -5.764 4.757 1.00 6.13 O ATOM 187 CB LYS A 15 -1.066 -7.069 7.356 1.00 7.75 C ATOM 188 CG LYS A 15 -2.242 -6.578 8.219 1.00 8.64 C ATOM 189 CD LYS A 15 -1.748 -6.246 9.630 1.00 9.43 C ATOM 190 CE LYS A 15 -2.944 -5.941 10.537 1.00 10.20 C ATOM 191 NZ LYS A 15 -2.460 -5.429 11.850 1.00 10.59 N ATOM 0 H LYS A 15 -1.647 -4.591 7.059 1.00 6.59 H new ATOM 0 HA LYS A 15 0.717 -6.034 7.935 1.00 7.06 H new ATOM 0 HB2 LYS A 15 -1.441 -7.412 6.392 1.00 7.75 H new ATOM 0 HB3 LYS A 15 -0.595 -7.926 7.837 1.00 7.75 H new ATOM 0 HG2 LYS A 15 -2.694 -5.696 7.765 1.00 8.64 H new ATOM 0 HG3 LYS A 15 -3.015 -7.345 8.266 1.00 8.64 H new ATOM 0 HD2 LYS A 15 -1.178 -7.083 10.033 1.00 9.43 H new ATOM 0 HD3 LYS A 15 -1.076 -5.389 9.598 1.00 9.43 H new ATOM 0 HE2 LYS A 15 -3.592 -5.203 10.065 1.00 10.20 H new ATOM 0 HE3 LYS A 15 -3.540 -6.842 10.684 1.00 10.20 H new ATOM 0 HZ1 LYS A 15 -3.274 -5.223 12.464 1.00 10.59 H new ATOM 0 HZ2 LYS A 15 -1.859 -6.147 12.302 1.00 10.59 H new ATOM 0 HZ3 LYS A 15 -1.909 -4.559 11.702 1.00 10.59 H new ATOM 205 N PRO A 16 1.777 -6.777 5.753 1.00 6.02 N ATOM 206 CA PRO A 16 2.545 -7.029 4.523 1.00 5.35 C ATOM 207 C PRO A 16 2.052 -8.288 3.804 1.00 5.50 C ATOM 208 O PRO A 16 1.434 -9.156 4.393 1.00 6.37 O ATOM 209 CB PRO A 16 3.971 -7.214 5.038 1.00 5.39 C ATOM 210 CG PRO A 16 3.856 -7.629 6.525 1.00 6.26 C ATOM 211 CD PRO A 16 2.428 -7.269 6.977 1.00 6.51 C ATOM 0 HA PRO A 16 2.452 -6.226 3.792 1.00 5.35 H new ATOM 0 HB2 PRO A 16 4.494 -7.977 4.462 1.00 5.39 H new ATOM 0 HB3 PRO A 16 4.542 -6.291 4.937 1.00 5.39 H new ATOM 0 HG2 PRO A 16 4.042 -8.696 6.644 1.00 6.26 H new ATOM 0 HG3 PRO A 16 4.597 -7.107 7.131 1.00 6.26 H new ATOM 0 HD2 PRO A 16 1.908 -8.136 7.384 1.00 6.51 H new ATOM 0 HD3 PRO A 16 2.437 -6.508 7.757 1.00 6.51 H new ATOM 219 N PHE A 17 2.338 -8.388 2.530 1.00 4.76 N ATOM 220 CA PHE A 17 1.909 -9.588 1.745 1.00 4.96 C ATOM 221 C PHE A 17 2.781 -9.724 0.484 1.00 4.78 C ATOM 222 O PHE A 17 3.431 -8.783 0.064 1.00 4.77 O ATOM 223 CB PHE A 17 0.414 -9.475 1.378 1.00 4.69 C ATOM 224 CG PHE A 17 0.189 -8.487 0.250 1.00 3.72 C ATOM 225 CD1 PHE A 17 0.310 -7.110 0.479 1.00 3.74 C ATOM 226 CD2 PHE A 17 -0.159 -8.954 -1.024 1.00 3.29 C ATOM 227 CE1 PHE A 17 0.089 -6.203 -0.565 1.00 3.14 C ATOM 228 CE2 PHE A 17 -0.381 -8.047 -2.066 1.00 2.59 C ATOM 229 CZ PHE A 17 -0.257 -6.672 -1.838 1.00 2.38 C ATOM 0 H PHE A 17 2.853 -7.687 1.997 1.00 4.76 H new ATOM 0 HA PHE A 17 2.040 -10.484 2.352 1.00 4.96 H new ATOM 0 HB2 PHE A 17 0.036 -10.454 1.085 1.00 4.69 H new ATOM 0 HB3 PHE A 17 -0.154 -9.163 2.255 1.00 4.69 H new ATOM 0 HD1 PHE A 17 0.574 -6.748 1.462 1.00 3.74 H new ATOM 0 HD2 PHE A 17 -0.256 -10.015 -1.202 1.00 3.29 H new ATOM 0 HE1 PHE A 17 0.185 -5.142 -0.388 1.00 3.14 H new ATOM 0 HE2 PHE A 17 -0.648 -8.409 -3.048 1.00 2.59 H new ATOM 0 HZ PHE A 17 -0.428 -5.973 -2.643 1.00 2.38 H new ATOM 239 N HIS A 18 2.809 -10.897 -0.104 1.00 4.92 N ATOM 240 CA HIS A 18 3.650 -11.123 -1.320 1.00 5.06 C ATOM 241 C HIS A 18 3.061 -10.347 -2.529 1.00 4.32 C ATOM 242 O HIS A 18 1.858 -10.282 -2.698 1.00 4.10 O ATOM 243 CB HIS A 18 3.729 -12.629 -1.559 1.00 5.95 C ATOM 244 CG HIS A 18 4.283 -12.897 -2.908 1.00 6.25 C ATOM 245 ND1 HIS A 18 5.636 -13.064 -3.160 1.00 6.36 N ATOM 246 CD2 HIS A 18 3.661 -13.011 -4.097 1.00 6.72 C ATOM 247 CE1 HIS A 18 5.766 -13.268 -4.482 1.00 6.81 C ATOM 248 NE2 HIS A 18 4.588 -13.251 -5.090 1.00 7.07 N ATOM 0 H HIS A 18 2.281 -11.712 0.210 1.00 4.92 H new ATOM 0 HA HIS A 18 4.662 -10.742 -1.181 1.00 5.06 H new ATOM 0 HB2 HIS A 18 4.357 -13.094 -0.799 1.00 5.95 H new ATOM 0 HB3 HIS A 18 2.738 -13.073 -1.469 1.00 5.95 H new ATOM 0 HD1 HIS A 18 6.389 -13.037 -2.473 1.00 6.36 H new ATOM 0 HD2 HIS A 18 2.595 -12.927 -4.250 1.00 6.72 H new ATOM 0 HE1 HIS A 18 6.709 -13.426 -4.984 1.00 6.81 H new ATOM 256 N PRO A 19 3.950 -9.724 -3.294 1.00 4.16 N ATOM 257 CA PRO A 19 3.589 -8.858 -4.452 1.00 3.77 C ATOM 258 C PRO A 19 3.151 -9.611 -5.720 1.00 4.27 C ATOM 259 O PRO A 19 2.227 -9.182 -6.382 1.00 4.32 O ATOM 260 CB PRO A 19 4.874 -8.078 -4.730 1.00 3.96 C ATOM 261 CG PRO A 19 6.032 -8.912 -4.135 1.00 4.62 C ATOM 262 CD PRO A 19 5.410 -9.831 -3.070 1.00 4.65 C ATOM 0 HA PRO A 19 2.721 -8.248 -4.203 1.00 3.77 H new ATOM 0 HB2 PRO A 19 5.013 -7.929 -5.801 1.00 3.96 H new ATOM 0 HB3 PRO A 19 4.834 -7.089 -4.273 1.00 3.96 H new ATOM 0 HG2 PRO A 19 6.526 -9.497 -4.911 1.00 4.62 H new ATOM 0 HG3 PRO A 19 6.789 -8.264 -3.693 1.00 4.62 H new ATOM 0 HD2 PRO A 19 5.754 -10.859 -3.183 1.00 4.65 H new ATOM 0 HD3 PRO A 19 5.681 -9.512 -2.064 1.00 4.65 H new ATOM 270 N LYS A 20 3.814 -10.681 -6.099 1.00 4.91 N ATOM 271 CA LYS A 20 3.416 -11.394 -7.367 1.00 5.52 C ATOM 272 C LYS A 20 1.907 -11.708 -7.372 1.00 5.00 C ATOM 273 O LYS A 20 1.305 -11.824 -8.423 1.00 5.39 O ATOM 274 CB LYS A 20 4.216 -12.677 -7.558 1.00 6.44 C ATOM 275 CG LYS A 20 4.272 -13.040 -9.045 1.00 7.16 C ATOM 276 CD LYS A 20 5.181 -14.257 -9.237 1.00 7.91 C ATOM 277 CE LYS A 20 5.080 -14.755 -10.681 1.00 8.41 C ATOM 278 NZ LYS A 20 6.324 -15.496 -11.044 1.00 8.95 N ATOM 0 H LYS A 20 4.602 -11.089 -5.597 1.00 4.91 H new ATOM 0 HA LYS A 20 3.638 -10.725 -8.199 1.00 5.52 H new ATOM 0 HB2 LYS A 20 5.226 -12.548 -7.168 1.00 6.44 H new ATOM 0 HB3 LYS A 20 3.758 -13.489 -6.993 1.00 6.44 H new ATOM 0 HG2 LYS A 20 3.270 -13.258 -9.415 1.00 7.16 H new ATOM 0 HG3 LYS A 20 4.649 -12.196 -9.623 1.00 7.16 H new ATOM 0 HD2 LYS A 20 6.213 -13.992 -9.005 1.00 7.91 H new ATOM 0 HD3 LYS A 20 4.893 -15.051 -8.548 1.00 7.91 H new ATOM 0 HE2 LYS A 20 4.212 -15.405 -10.792 1.00 8.41 H new ATOM 0 HE3 LYS A 20 4.936 -13.913 -11.358 1.00 8.41 H new ATOM 0 HZ1 LYS A 20 6.253 -15.833 -12.025 1.00 8.95 H new ATOM 0 HZ2 LYS A 20 7.144 -14.863 -10.954 1.00 8.95 H new ATOM 0 HZ3 LYS A 20 6.443 -16.309 -10.406 1.00 8.95 H new ATOM 292 N PHE A 21 1.280 -11.810 -6.213 1.00 4.37 N ATOM 293 CA PHE A 21 -0.190 -12.070 -6.167 1.00 4.15 C ATOM 294 C PHE A 21 -0.917 -10.916 -6.868 1.00 3.56 C ATOM 295 O PHE A 21 -1.893 -11.111 -7.566 1.00 3.88 O ATOM 296 CB PHE A 21 -0.666 -12.121 -4.717 1.00 4.02 C ATOM 297 CG PHE A 21 0.024 -13.220 -3.934 1.00 4.64 C ATOM 298 CD1 PHE A 21 0.508 -14.369 -4.576 1.00 5.12 C ATOM 299 CD2 PHE A 21 0.170 -13.083 -2.548 1.00 5.11 C ATOM 300 CE1 PHE A 21 1.134 -15.373 -3.830 1.00 5.85 C ATOM 301 CE2 PHE A 21 0.795 -14.087 -1.804 1.00 5.85 C ATOM 302 CZ PHE A 21 1.279 -15.232 -2.444 1.00 6.13 C ATOM 0 H PHE A 21 1.731 -11.723 -5.302 1.00 4.37 H new ATOM 0 HA PHE A 21 -0.401 -13.020 -6.658 1.00 4.15 H new ATOM 0 HB2 PHE A 21 -0.476 -11.160 -4.239 1.00 4.02 H new ATOM 0 HB3 PHE A 21 -1.744 -12.281 -4.694 1.00 4.02 H new ATOM 0 HD1 PHE A 21 0.398 -14.478 -5.645 1.00 5.12 H new ATOM 0 HD2 PHE A 21 -0.202 -12.198 -2.053 1.00 5.11 H new ATOM 0 HE1 PHE A 21 1.506 -16.259 -4.324 1.00 5.85 H new ATOM 0 HE2 PHE A 21 0.904 -13.979 -0.735 1.00 5.85 H new ATOM 0 HZ PHE A 21 1.764 -16.007 -1.870 1.00 6.13 H new ATOM 312 N ILE A 22 -0.429 -9.714 -6.671 1.00 2.94 N ATOM 313 CA ILE A 22 -1.048 -8.508 -7.295 1.00 2.62 C ATOM 314 C ILE A 22 -0.890 -8.559 -8.817 1.00 3.41 C ATOM 315 O ILE A 22 0.208 -8.624 -9.337 1.00 4.13 O ATOM 316 CB ILE A 22 -0.349 -7.251 -6.748 1.00 2.18 C ATOM 317 CG1 ILE A 22 -0.617 -7.114 -5.241 1.00 2.00 C ATOM 318 CG2 ILE A 22 -0.863 -6.006 -7.472 1.00 2.53 C ATOM 319 CD1 ILE A 22 -2.119 -7.234 -4.954 1.00 2.47 C ATOM 0 H ILE A 22 0.388 -9.518 -6.092 1.00 2.94 H new ATOM 0 HA ILE A 22 -2.111 -8.481 -7.054 1.00 2.62 H new ATOM 0 HB ILE A 22 0.724 -7.347 -6.917 1.00 2.18 H new ATOM 0 HG12 ILE A 22 -0.073 -7.886 -4.696 1.00 2.00 H new ATOM 0 HG13 ILE A 22 -0.248 -6.152 -4.885 1.00 2.00 H new ATOM 0 HG21 ILE A 22 -0.362 -5.122 -7.077 1.00 2.53 H new ATOM 0 HG22 ILE A 22 -0.656 -6.094 -8.539 1.00 2.53 H new ATOM 0 HG23 ILE A 22 -1.938 -5.913 -7.317 1.00 2.53 H new ATOM 0 HD11 ILE A 22 -2.294 -7.135 -3.883 1.00 2.47 H new ATOM 0 HD12 ILE A 22 -2.655 -6.446 -5.483 1.00 2.47 H new ATOM 0 HD13 ILE A 22 -2.477 -8.206 -5.292 1.00 2.47 H new ATOM 331 N LYS A 23 -1.988 -8.503 -9.526 1.00 3.62 N ATOM 332 CA LYS A 23 -1.931 -8.515 -11.017 1.00 4.61 C ATOM 333 C LYS A 23 -1.821 -7.069 -11.528 1.00 5.00 C ATOM 334 O LYS A 23 -1.365 -6.829 -12.630 1.00 5.88 O ATOM 335 CB LYS A 23 -3.204 -9.164 -11.571 1.00 5.10 C ATOM 336 CG LYS A 23 -2.908 -9.796 -12.933 1.00 5.85 C ATOM 337 CD LYS A 23 -4.216 -10.263 -13.580 1.00 6.35 C ATOM 338 CE LYS A 23 -4.391 -11.769 -13.361 1.00 6.93 C ATOM 339 NZ LYS A 23 -5.603 -12.243 -14.093 1.00 7.72 N ATOM 0 H LYS A 23 -2.927 -8.449 -9.132 1.00 3.62 H new ATOM 0 HA LYS A 23 -1.064 -9.086 -11.349 1.00 4.61 H new ATOM 0 HB2 LYS A 23 -3.568 -9.923 -10.878 1.00 5.10 H new ATOM 0 HB3 LYS A 23 -3.992 -8.417 -11.669 1.00 5.10 H new ATOM 0 HG2 LYS A 23 -2.409 -9.074 -13.579 1.00 5.85 H new ATOM 0 HG3 LYS A 23 -2.228 -10.640 -12.813 1.00 5.85 H new ATOM 0 HD2 LYS A 23 -5.059 -9.723 -13.150 1.00 6.35 H new ATOM 0 HD3 LYS A 23 -4.205 -10.040 -14.647 1.00 6.35 H new ATOM 0 HE2 LYS A 23 -3.509 -12.303 -13.713 1.00 6.93 H new ATOM 0 HE3 LYS A 23 -4.489 -11.983 -12.297 1.00 6.93 H new ATOM 0 HZ1 LYS A 23 -5.721 -13.265 -13.944 1.00 7.72 H new ATOM 0 HZ2 LYS A 23 -6.442 -11.742 -13.737 1.00 7.72 H new ATOM 0 HZ3 LYS A 23 -5.492 -12.052 -15.109 1.00 7.72 H new ATOM 353 N GLU A 24 -2.236 -6.104 -10.729 1.00 4.51 N ATOM 354 CA GLU A 24 -2.157 -4.673 -11.155 1.00 5.13 C ATOM 355 C GLU A 24 -1.772 -3.804 -9.946 1.00 4.55 C ATOM 356 O GLU A 24 -2.593 -3.537 -9.086 1.00 4.65 O ATOM 357 CB GLU A 24 -3.520 -4.228 -11.700 1.00 5.78 C ATOM 358 CG GLU A 24 -3.336 -3.568 -13.070 1.00 6.35 C ATOM 359 CD GLU A 24 -4.506 -2.617 -13.345 1.00 7.36 C ATOM 360 OE1 GLU A 24 -5.531 -3.087 -13.811 1.00 7.92 O ATOM 361 OE2 GLU A 24 -4.356 -1.434 -13.084 1.00 7.77 O ATOM 0 H GLU A 24 -2.626 -6.253 -9.799 1.00 4.51 H new ATOM 0 HA GLU A 24 -1.404 -4.562 -11.935 1.00 5.13 H new ATOM 0 HB2 GLU A 24 -4.186 -5.086 -11.785 1.00 5.78 H new ATOM 0 HB3 GLU A 24 -3.989 -3.528 -11.008 1.00 5.78 H new ATOM 0 HG2 GLU A 24 -2.395 -3.019 -13.097 1.00 6.35 H new ATOM 0 HG3 GLU A 24 -3.283 -4.330 -13.848 1.00 6.35 H new ATOM 390 N ARG A 26 -0.884 -0.223 -8.859 1.00 4.14 N ATOM 391 CA ARG A 26 -0.735 1.195 -9.279 1.00 4.79 C ATOM 392 C ARG A 26 -0.808 2.115 -8.051 1.00 4.70 C ATOM 393 O ARG A 26 -1.728 2.038 -7.259 1.00 4.97 O ATOM 394 CB ARG A 26 -1.834 1.571 -10.285 1.00 5.59 C ATOM 395 CG ARG A 26 -3.223 1.331 -9.676 1.00 5.99 C ATOM 396 CD ARG A 26 -4.045 0.441 -10.609 1.00 6.35 C ATOM 397 NE ARG A 26 -5.453 0.375 -10.125 1.00 7.16 N ATOM 398 CZ ARG A 26 -6.443 0.499 -10.970 1.00 7.92 C ATOM 399 NH1 ARG A 26 -6.758 1.681 -11.439 1.00 8.52 N ATOM 400 NH2 ARG A 26 -7.116 -0.557 -11.348 1.00 8.32 N ATOM 0 HA ARG A 26 0.235 1.319 -9.760 1.00 4.79 H new ATOM 0 HB2 ARG A 26 -1.731 2.618 -10.571 1.00 5.59 H new ATOM 0 HB3 ARG A 26 -1.721 0.980 -11.194 1.00 5.59 H new ATOM 0 HG2 ARG A 26 -3.126 0.859 -8.698 1.00 5.99 H new ATOM 0 HG3 ARG A 26 -3.733 2.282 -9.521 1.00 5.99 H new ATOM 0 HD2 ARG A 26 -4.017 0.837 -11.624 1.00 6.35 H new ATOM 0 HD3 ARG A 26 -3.615 -0.560 -10.645 1.00 6.35 H new ATOM 0 HE ARG A 26 -5.645 0.233 -9.133 1.00 7.16 H new ATOM 0 HH11 ARG A 26 -6.231 2.503 -11.145 1.00 8.52 H new ATOM 0 HH12 ARG A 26 -7.530 1.779 -12.098 1.00 8.52 H new ATOM 0 HH21 ARG A 26 -6.868 -1.477 -10.984 1.00 8.32 H new ATOM 0 HH22 ARG A 26 -7.888 -0.461 -12.007 1.00 8.32 H new ATOM 414 N VAL A 27 0.161 2.981 -7.890 1.00 4.69 N ATOM 415 CA VAL A 27 0.166 3.907 -6.721 1.00 4.83 C ATOM 416 C VAL A 27 -0.279 5.308 -7.168 1.00 4.79 C ATOM 417 O VAL A 27 -0.035 5.715 -8.290 1.00 5.45 O ATOM 418 CB VAL A 27 1.583 3.977 -6.137 1.00 5.66 C ATOM 419 CG1 VAL A 27 1.943 2.634 -5.501 1.00 6.10 C ATOM 420 CG2 VAL A 27 2.598 4.300 -7.242 1.00 6.04 C ATOM 0 H VAL A 27 0.953 3.085 -8.524 1.00 4.69 H new ATOM 0 HA VAL A 27 -0.524 3.539 -5.962 1.00 4.83 H new ATOM 0 HB VAL A 27 1.613 4.763 -5.383 1.00 5.66 H new ATOM 0 HG11 VAL A 27 2.950 2.686 -5.087 1.00 6.10 H new ATOM 0 HG12 VAL A 27 1.234 2.407 -4.705 1.00 6.10 H new ATOM 0 HG13 VAL A 27 1.902 1.850 -6.258 1.00 6.10 H new ATOM 0 HG21 VAL A 27 3.599 4.347 -6.814 1.00 6.04 H new ATOM 0 HG22 VAL A 27 2.565 3.522 -8.005 1.00 6.04 H new ATOM 0 HG23 VAL A 27 2.351 5.261 -7.693 1.00 6.04 H new ATOM 430 N ILE A 28 -0.923 6.050 -6.295 1.00 4.28 N ATOM 431 CA ILE A 28 -1.374 7.427 -6.662 1.00 4.40 C ATOM 432 C ILE A 28 -0.565 8.446 -5.851 1.00 4.70 C ATOM 433 O ILE A 28 -0.318 8.257 -4.675 1.00 5.01 O ATOM 434 CB ILE A 28 -2.873 7.587 -6.361 1.00 4.45 C ATOM 435 CG1 ILE A 28 -3.667 6.545 -7.162 1.00 4.94 C ATOM 436 CG2 ILE A 28 -3.332 8.997 -6.763 1.00 4.49 C ATOM 437 CD1 ILE A 28 -5.161 6.674 -6.846 1.00 5.05 C ATOM 0 H ILE A 28 -1.154 5.759 -5.345 1.00 4.28 H new ATOM 0 HA ILE A 28 -1.214 7.594 -7.727 1.00 4.40 H new ATOM 0 HB ILE A 28 -3.046 7.440 -5.295 1.00 4.45 H new ATOM 0 HG12 ILE A 28 -3.498 6.688 -8.229 1.00 4.94 H new ATOM 0 HG13 ILE A 28 -3.319 5.542 -6.916 1.00 4.94 H new ATOM 0 HG21 ILE A 28 -4.395 9.108 -6.549 1.00 4.49 H new ATOM 0 HG22 ILE A 28 -2.768 9.738 -6.197 1.00 4.49 H new ATOM 0 HG23 ILE A 28 -3.159 9.146 -7.829 1.00 4.49 H new ATOM 0 HD11 ILE A 28 -5.719 5.932 -7.417 1.00 5.05 H new ATOM 0 HD12 ILE A 28 -5.323 6.509 -5.781 1.00 5.05 H new ATOM 0 HD13 ILE A 28 -5.505 7.673 -7.115 1.00 5.05 H new ATOM 449 N GLU A 29 -0.143 9.517 -6.480 1.00 5.08 N ATOM 450 CA GLU A 29 0.665 10.554 -5.771 1.00 5.75 C ATOM 451 C GLU A 29 -0.178 11.268 -4.706 1.00 5.30 C ATOM 452 O GLU A 29 -1.355 11.004 -4.539 1.00 4.95 O ATOM 453 CB GLU A 29 1.178 11.583 -6.785 1.00 6.63 C ATOM 454 CG GLU A 29 0.004 12.194 -7.564 1.00 7.40 C ATOM 455 CD GLU A 29 0.083 11.775 -9.035 1.00 8.35 C ATOM 456 OE1 GLU A 29 -0.309 10.658 -9.336 1.00 8.53 O ATOM 457 OE2 GLU A 29 0.534 12.580 -9.836 1.00 9.09 O ATOM 0 H GLU A 29 -0.327 9.717 -7.463 1.00 5.08 H new ATOM 0 HA GLU A 29 1.505 10.063 -5.280 1.00 5.75 H new ATOM 0 HB2 GLU A 29 1.729 12.369 -6.269 1.00 6.63 H new ATOM 0 HB3 GLU A 29 1.874 11.107 -7.476 1.00 6.63 H new ATOM 0 HG2 GLU A 29 -0.941 11.864 -7.133 1.00 7.40 H new ATOM 0 HG3 GLU A 29 0.029 13.281 -7.484 1.00 7.40 H new ATOM 464 N SER A 30 0.431 12.178 -3.987 1.00 5.67 N ATOM 465 CA SER A 30 -0.301 12.933 -2.927 1.00 5.68 C ATOM 466 C SER A 30 -0.609 14.353 -3.424 1.00 6.20 C ATOM 467 O SER A 30 -0.038 14.820 -4.394 1.00 6.77 O ATOM 468 CB SER A 30 0.559 13.011 -1.660 1.00 6.35 C ATOM 469 OG SER A 30 1.937 13.023 -2.011 1.00 7.18 O ATOM 0 H SER A 30 1.414 12.431 -4.091 1.00 5.67 H new ATOM 0 HA SER A 30 -1.234 12.417 -2.700 1.00 5.68 H new ATOM 0 HB2 SER A 30 0.311 13.910 -1.096 1.00 6.35 H new ATOM 0 HB3 SER A 30 0.347 12.160 -1.013 1.00 6.35 H new ATOM 0 HG SER A 30 2.481 13.075 -1.198 1.00 7.18 H new ATOM 475 N GLY A 31 -1.511 15.035 -2.765 1.00 6.36 N ATOM 476 CA GLY A 31 -1.874 16.425 -3.186 1.00 7.19 C ATOM 477 C GLY A 31 -3.028 16.933 -2.309 1.00 7.66 C ATOM 478 O GLY A 31 -3.161 16.521 -1.172 1.00 7.75 O ATOM 0 H GLY A 31 -2.015 14.688 -1.949 1.00 6.36 H new ATOM 0 HA2 GLY A 31 -1.011 17.084 -3.090 1.00 7.19 H new ATOM 0 HA3 GLY A 31 -2.167 16.435 -4.236 1.00 7.19 H new ATOM 482 N PRO A 32 -3.851 17.792 -2.873 1.00 8.17 N ATOM 483 CA PRO A 32 -5.028 18.338 -2.168 1.00 8.85 C ATOM 484 C PRO A 32 -6.108 17.247 -2.084 1.00 8.11 C ATOM 485 O PRO A 32 -6.824 17.136 -1.106 1.00 8.52 O ATOM 486 CB PRO A 32 -5.467 19.514 -3.048 1.00 9.69 C ATOM 487 CG PRO A 32 -4.883 19.246 -4.455 1.00 9.20 C ATOM 488 CD PRO A 32 -3.690 18.290 -4.258 1.00 8.39 C ATOM 0 HA PRO A 32 -4.831 18.658 -1.145 1.00 8.85 H new ATOM 0 HB2 PRO A 32 -6.554 19.587 -3.086 1.00 9.69 H new ATOM 0 HB3 PRO A 32 -5.098 20.458 -2.647 1.00 9.69 H new ATOM 0 HG2 PRO A 32 -5.633 18.801 -5.108 1.00 9.20 H new ATOM 0 HG3 PRO A 32 -4.562 20.175 -4.925 1.00 9.20 H new ATOM 0 HD2 PRO A 32 -3.710 17.474 -4.980 1.00 8.39 H new ATOM 0 HD3 PRO A 32 -2.739 18.807 -4.388 1.00 8.39 H new ATOM 496 N HIS A 33 -6.192 16.431 -3.109 1.00 7.21 N ATOM 497 CA HIS A 33 -7.177 15.304 -3.143 1.00 6.64 C ATOM 498 C HIS A 33 -6.906 14.339 -1.971 1.00 5.94 C ATOM 499 O HIS A 33 -7.821 13.776 -1.398 1.00 6.05 O ATOM 500 CB HIS A 33 -7.025 14.549 -4.479 1.00 6.27 C ATOM 501 CG HIS A 33 -5.606 14.045 -4.627 1.00 5.79 C ATOM 502 ND1 HIS A 33 -4.573 14.860 -5.070 1.00 6.54 N ATOM 503 CD2 HIS A 33 -5.026 12.832 -4.345 1.00 4.91 C ATOM 504 CE1 HIS A 33 -3.438 14.142 -5.027 1.00 6.20 C ATOM 505 NE2 HIS A 33 -3.658 12.896 -4.596 1.00 5.23 N ATOM 0 H HIS A 33 -5.606 16.502 -3.941 1.00 7.21 H new ATOM 0 HA HIS A 33 -8.189 15.698 -3.052 1.00 6.64 H new ATOM 0 HB2 HIS A 33 -7.723 13.713 -4.515 1.00 6.27 H new ATOM 0 HB3 HIS A 33 -7.274 15.209 -5.310 1.00 6.27 H new ATOM 0 HD2 HIS A 33 -5.552 11.961 -3.983 1.00 4.91 H new ATOM 0 HE1 HIS A 33 -2.467 14.525 -5.306 1.00 6.20 H new ATOM 0 HE2 HIS A 33 -2.971 12.152 -4.477 1.00 5.23 H new ATOM 513 N CYS A 34 -5.653 14.156 -1.617 1.00 5.51 N ATOM 514 CA CYS A 34 -5.293 13.250 -0.495 1.00 5.12 C ATOM 515 C CYS A 34 -3.967 13.720 0.116 1.00 5.54 C ATOM 516 O CYS A 34 -2.969 13.845 -0.570 1.00 5.84 O ATOM 517 CB CYS A 34 -5.153 11.813 -1.010 1.00 4.12 C ATOM 518 SG CYS A 34 -5.494 10.650 0.336 1.00 4.37 S ATOM 0 H CYS A 34 -4.858 14.607 -2.070 1.00 5.51 H new ATOM 0 HA CYS A 34 -6.075 13.274 0.264 1.00 5.12 H new ATOM 0 HB2 CYS A 34 -5.844 11.643 -1.835 1.00 4.12 H new ATOM 0 HB3 CYS A 34 -4.147 11.651 -1.398 1.00 4.12 H new ATOM 0 HG CYS A 34 -5.997 9.556 -0.153 1.00 4.37 H new ATOM 523 N ALA A 35 -3.962 14.003 1.397 1.00 5.90 N ATOM 524 CA ALA A 35 -2.721 14.498 2.074 1.00 6.66 C ATOM 525 C ALA A 35 -1.552 13.520 1.886 1.00 6.33 C ATOM 526 O ALA A 35 -0.506 13.890 1.387 1.00 6.77 O ATOM 527 CB ALA A 35 -2.997 14.674 3.571 1.00 7.59 C ATOM 0 H ALA A 35 -4.773 13.911 2.008 1.00 5.90 H new ATOM 0 HA ALA A 35 -2.444 15.451 1.624 1.00 6.66 H new ATOM 0 HB1 ALA A 35 -2.096 15.034 4.067 1.00 7.59 H new ATOM 0 HB2 ALA A 35 -3.801 15.396 3.710 1.00 7.59 H new ATOM 0 HB3 ALA A 35 -3.290 13.717 4.002 1.00 7.59 H new ATOM 533 N ASN A 36 -1.714 12.290 2.299 1.00 5.85 N ATOM 534 CA ASN A 36 -0.603 11.295 2.166 1.00 5.88 C ATOM 535 C ASN A 36 -0.707 10.534 0.838 1.00 5.34 C ATOM 536 O ASN A 36 -1.720 10.569 0.162 1.00 5.26 O ATOM 537 CB ASN A 36 -0.680 10.299 3.328 1.00 6.50 C ATOM 538 CG ASN A 36 0.151 10.818 4.506 1.00 7.27 C ATOM 539 OD1 ASN A 36 -0.383 11.406 5.425 1.00 7.78 O ATOM 540 ND2 ASN A 36 1.442 10.624 4.518 1.00 7.61 N ATOM 0 H ASN A 36 -2.568 11.929 2.724 1.00 5.85 H new ATOM 0 HA ASN A 36 0.348 11.827 2.186 1.00 5.88 H new ATOM 0 HB2 ASN A 36 -1.717 10.161 3.634 1.00 6.50 H new ATOM 0 HB3 ASN A 36 -0.310 9.324 3.010 1.00 6.50 H new ATOM 0 HD21 ASN A 36 2.002 10.966 5.299 1.00 7.61 H new ATOM 0 HD22 ASN A 36 1.891 10.130 3.746 1.00 7.61 H new ATOM 547 N THR A 37 0.344 9.833 0.474 1.00 5.30 N ATOM 548 CA THR A 37 0.337 9.044 -0.800 1.00 5.18 C ATOM 549 C THR A 37 -0.552 7.807 -0.612 1.00 4.58 C ATOM 550 O THR A 37 -0.641 7.263 0.474 1.00 4.95 O ATOM 551 CB THR A 37 1.771 8.602 -1.135 1.00 5.98 C ATOM 552 OG1 THR A 37 2.677 9.656 -0.840 1.00 6.76 O ATOM 553 CG2 THR A 37 1.869 8.251 -2.620 1.00 6.31 C ATOM 0 H THR A 37 1.210 9.774 1.009 1.00 5.30 H new ATOM 0 HA THR A 37 -0.050 9.656 -1.615 1.00 5.18 H new ATOM 0 HB THR A 37 2.024 7.726 -0.537 1.00 5.98 H new ATOM 0 HG1 THR A 37 3.590 9.371 -1.053 1.00 6.76 H new ATOM 0 HG21 THR A 37 2.887 7.938 -2.854 1.00 6.31 H new ATOM 0 HG22 THR A 37 1.178 7.439 -2.848 1.00 6.31 H new ATOM 0 HG23 THR A 37 1.612 9.125 -3.218 1.00 6.31 H new ATOM 561 N GLU A 38 -1.219 7.366 -1.652 1.00 3.94 N ATOM 562 CA GLU A 38 -2.107 6.180 -1.520 1.00 3.67 C ATOM 563 C GLU A 38 -1.688 5.097 -2.514 1.00 2.99 C ATOM 564 O GLU A 38 -1.814 5.268 -3.714 1.00 3.33 O ATOM 565 CB GLU A 38 -3.547 6.606 -1.817 1.00 4.35 C ATOM 566 CG GLU A 38 -4.192 7.209 -0.564 1.00 4.96 C ATOM 567 CD GLU A 38 -4.300 6.147 0.537 1.00 5.76 C ATOM 568 OE1 GLU A 38 -5.272 5.408 0.528 1.00 6.10 O ATOM 569 OE2 GLU A 38 -3.411 6.097 1.374 1.00 6.28 O ATOM 0 H GLU A 38 -1.183 7.779 -2.584 1.00 3.94 H new ATOM 0 HA GLU A 38 -2.032 5.782 -0.508 1.00 3.67 H new ATOM 0 HB2 GLU A 38 -3.558 7.335 -2.627 1.00 4.35 H new ATOM 0 HB3 GLU A 38 -4.126 5.746 -2.154 1.00 4.35 H new ATOM 0 HG2 GLU A 38 -3.598 8.052 -0.210 1.00 4.96 H new ATOM 0 HG3 GLU A 38 -5.182 7.595 -0.805 1.00 4.96 H new ATOM 576 N ILE A 39 -1.216 3.972 -2.031 1.00 2.48 N ATOM 577 CA ILE A 39 -0.821 2.876 -2.959 1.00 2.38 C ATOM 578 C ILE A 39 -2.075 2.053 -3.282 1.00 2.16 C ATOM 579 O ILE A 39 -3.031 2.057 -2.528 1.00 2.22 O ATOM 580 CB ILE A 39 0.245 1.998 -2.278 1.00 2.57 C ATOM 581 CG1 ILE A 39 1.595 2.728 -2.294 1.00 2.79 C ATOM 582 CG2 ILE A 39 0.388 0.662 -3.019 1.00 3.44 C ATOM 583 CD1 ILE A 39 2.178 2.777 -0.878 1.00 2.94 C ATOM 0 H ILE A 39 -1.089 3.770 -1.039 1.00 2.48 H new ATOM 0 HA ILE A 39 -0.400 3.276 -3.881 1.00 2.38 H new ATOM 0 HB ILE A 39 -0.063 1.806 -1.250 1.00 2.57 H new ATOM 0 HG12 ILE A 39 2.287 2.217 -2.964 1.00 2.79 H new ATOM 0 HG13 ILE A 39 1.467 3.740 -2.679 1.00 2.79 H new ATOM 0 HG21 ILE A 39 1.145 0.052 -2.526 1.00 3.44 H new ATOM 0 HG22 ILE A 39 -0.566 0.136 -3.007 1.00 3.44 H new ATOM 0 HG23 ILE A 39 0.687 0.848 -4.050 1.00 3.44 H new ATOM 0 HD11 ILE A 39 3.136 3.296 -0.897 1.00 2.94 H new ATOM 0 HD12 ILE A 39 1.490 3.308 -0.220 1.00 2.94 H new ATOM 0 HD13 ILE A 39 2.323 1.762 -0.509 1.00 2.94 H new ATOM 595 N ILE A 40 -2.091 1.352 -4.389 1.00 2.34 N ATOM 596 CA ILE A 40 -3.291 0.528 -4.737 1.00 2.36 C ATOM 597 C ILE A 40 -2.841 -0.709 -5.511 1.00 2.37 C ATOM 598 O ILE A 40 -2.051 -0.626 -6.431 1.00 3.02 O ATOM 599 CB ILE A 40 -4.284 1.322 -5.596 1.00 3.14 C ATOM 600 CG1 ILE A 40 -4.583 2.676 -4.938 1.00 3.44 C ATOM 601 CG2 ILE A 40 -5.588 0.521 -5.722 1.00 3.70 C ATOM 602 CD1 ILE A 40 -5.325 3.579 -5.926 1.00 4.01 C ATOM 0 H ILE A 40 -1.328 1.314 -5.065 1.00 2.34 H new ATOM 0 HA ILE A 40 -3.790 0.242 -3.811 1.00 2.36 H new ATOM 0 HB ILE A 40 -3.852 1.493 -6.582 1.00 3.14 H new ATOM 0 HG12 ILE A 40 -5.185 2.530 -4.041 1.00 3.44 H new ATOM 0 HG13 ILE A 40 -3.654 3.151 -4.624 1.00 3.44 H new ATOM 0 HG21 ILE A 40 -6.300 1.078 -6.331 1.00 3.70 H new ATOM 0 HG22 ILE A 40 -5.381 -0.440 -6.193 1.00 3.70 H new ATOM 0 HG23 ILE A 40 -6.010 0.355 -4.731 1.00 3.70 H new ATOM 0 HD11 ILE A 40 -5.535 4.539 -5.454 1.00 4.01 H new ATOM 0 HD12 ILE A 40 -4.707 3.736 -6.810 1.00 4.01 H new ATOM 0 HD13 ILE A 40 -6.262 3.106 -6.218 1.00 4.01 H new ATOM 614 N VAL A 41 -3.340 -1.852 -5.138 1.00 2.04 N ATOM 615 CA VAL A 41 -2.965 -3.106 -5.827 1.00 2.10 C ATOM 616 C VAL A 41 -4.228 -3.936 -6.083 1.00 2.33 C ATOM 617 O VAL A 41 -5.269 -3.694 -5.501 1.00 2.79 O ATOM 618 CB VAL A 41 -1.997 -3.893 -4.944 1.00 2.21 C ATOM 619 CG1 VAL A 41 -0.664 -3.150 -4.844 1.00 2.87 C ATOM 620 CG2 VAL A 41 -2.580 -4.081 -3.539 1.00 3.20 C ATOM 0 H VAL A 41 -4.003 -1.968 -4.371 1.00 2.04 H new ATOM 0 HA VAL A 41 -2.483 -2.880 -6.778 1.00 2.10 H new ATOM 0 HB VAL A 41 -1.838 -4.873 -5.395 1.00 2.21 H new ATOM 0 HG11 VAL A 41 0.022 -3.716 -4.213 1.00 2.87 H new ATOM 0 HG12 VAL A 41 -0.234 -3.039 -5.839 1.00 2.87 H new ATOM 0 HG13 VAL A 41 -0.828 -2.165 -4.408 1.00 2.87 H new ATOM 0 HG21 VAL A 41 -1.876 -4.643 -2.925 1.00 3.20 H new ATOM 0 HG22 VAL A 41 -2.758 -3.106 -3.086 1.00 3.20 H new ATOM 0 HG23 VAL A 41 -3.521 -4.627 -3.606 1.00 3.20 H new ATOM 630 N LYS A 42 -4.141 -4.913 -6.945 1.00 2.44 N ATOM 631 CA LYS A 42 -5.328 -5.765 -7.242 1.00 2.97 C ATOM 632 C LYS A 42 -4.916 -7.240 -7.192 1.00 2.77 C ATOM 633 O LYS A 42 -4.298 -7.750 -8.108 1.00 2.98 O ATOM 634 CB LYS A 42 -5.869 -5.425 -8.636 1.00 3.77 C ATOM 635 CG LYS A 42 -7.331 -4.986 -8.528 1.00 4.68 C ATOM 636 CD LYS A 42 -8.051 -5.275 -9.848 1.00 5.42 C ATOM 637 CE LYS A 42 -9.296 -4.391 -9.955 1.00 5.72 C ATOM 638 NZ LYS A 42 -9.950 -4.606 -11.278 1.00 6.76 N ATOM 0 H LYS A 42 -3.295 -5.159 -7.459 1.00 2.44 H new ATOM 0 HA LYS A 42 -6.106 -5.580 -6.502 1.00 2.97 H new ATOM 0 HB2 LYS A 42 -5.273 -4.630 -9.084 1.00 3.77 H new ATOM 0 HB3 LYS A 42 -5.787 -6.293 -9.290 1.00 3.77 H new ATOM 0 HG2 LYS A 42 -7.821 -5.515 -7.711 1.00 4.68 H new ATOM 0 HG3 LYS A 42 -7.386 -3.922 -8.297 1.00 4.68 H new ATOM 0 HD2 LYS A 42 -7.383 -5.084 -10.688 1.00 5.42 H new ATOM 0 HD3 LYS A 42 -8.333 -6.327 -9.898 1.00 5.42 H new ATOM 0 HE2 LYS A 42 -9.993 -4.628 -9.151 1.00 5.72 H new ATOM 0 HE3 LYS A 42 -9.021 -3.343 -9.840 1.00 5.72 H new ATOM 0 HZ1 LYS A 42 -10.796 -4.005 -11.349 1.00 6.76 H new ATOM 0 HZ2 LYS A 42 -9.285 -4.359 -12.038 1.00 6.76 H new ATOM 0 HZ3 LYS A 42 -10.226 -5.604 -11.370 1.00 6.76 H new ATOM 652 N LEU A 43 -5.247 -7.923 -6.123 1.00 3.01 N ATOM 653 CA LEU A 43 -4.878 -9.363 -5.994 1.00 3.31 C ATOM 654 C LEU A 43 -5.511 -10.175 -7.125 1.00 3.92 C ATOM 655 O LEU A 43 -6.629 -9.914 -7.540 1.00 4.54 O ATOM 656 CB LEU A 43 -5.383 -9.899 -4.655 1.00 4.01 C ATOM 657 CG LEU A 43 -4.517 -9.343 -3.517 1.00 3.77 C ATOM 658 CD1 LEU A 43 -5.244 -9.516 -2.182 1.00 4.46 C ATOM 659 CD2 LEU A 43 -3.185 -10.098 -3.467 1.00 3.91 C ATOM 0 H LEU A 43 -5.761 -7.539 -5.330 1.00 3.01 H new ATOM 0 HA LEU A 43 -3.793 -9.454 -6.049 1.00 3.31 H new ATOM 0 HB2 LEU A 43 -6.424 -9.612 -4.507 1.00 4.01 H new ATOM 0 HB3 LEU A 43 -5.349 -10.988 -4.652 1.00 4.01 H new ATOM 0 HG LEU A 43 -4.331 -8.284 -3.696 1.00 3.77 H new ATOM 0 HD11 LEU A 43 -4.625 -9.120 -1.377 1.00 4.46 H new ATOM 0 HD12 LEU A 43 -6.191 -8.977 -2.211 1.00 4.46 H new ATOM 0 HD13 LEU A 43 -5.434 -10.575 -2.006 1.00 4.46 H new ATOM 0 HD21 LEU A 43 -2.572 -9.701 -2.658 1.00 3.91 H new ATOM 0 HD22 LEU A 43 -3.374 -11.157 -3.293 1.00 3.91 H new ATOM 0 HD23 LEU A 43 -2.660 -9.973 -4.414 1.00 3.91 H new ATOM 671 N SER A 44 -4.797 -11.163 -7.613 1.00 3.99 N ATOM 672 CA SER A 44 -5.314 -12.026 -8.718 1.00 4.72 C ATOM 673 C SER A 44 -6.629 -12.696 -8.301 1.00 5.55 C ATOM 674 O SER A 44 -7.460 -13.007 -9.135 1.00 6.08 O ATOM 675 CB SER A 44 -4.279 -13.101 -9.058 1.00 4.98 C ATOM 676 OG SER A 44 -3.275 -12.538 -9.891 1.00 5.08 O ATOM 0 H SER A 44 -3.863 -11.409 -7.285 1.00 3.99 H new ATOM 0 HA SER A 44 -5.497 -11.403 -9.593 1.00 4.72 H new ATOM 0 HB2 SER A 44 -3.832 -13.494 -8.145 1.00 4.98 H new ATOM 0 HB3 SER A 44 -4.760 -13.938 -9.563 1.00 4.98 H new ATOM 0 HG SER A 44 -2.665 -11.997 -9.348 1.00 5.08 H new ATOM 682 N ASP A 45 -6.833 -12.905 -7.018 1.00 5.91 N ATOM 683 CA ASP A 45 -8.099 -13.533 -6.545 1.00 7.02 C ATOM 684 C ASP A 45 -9.291 -12.609 -6.864 1.00 7.25 C ATOM 685 O ASP A 45 -10.435 -13.020 -6.799 1.00 8.19 O ATOM 686 CB ASP A 45 -8.016 -13.756 -5.029 1.00 7.64 C ATOM 687 CG ASP A 45 -9.056 -14.795 -4.599 1.00 8.01 C ATOM 688 OD1 ASP A 45 -8.759 -15.975 -4.691 1.00 7.89 O ATOM 689 OD2 ASP A 45 -10.132 -14.391 -4.185 1.00 8.63 O ATOM 0 H ASP A 45 -6.171 -12.664 -6.281 1.00 5.91 H new ATOM 0 HA ASP A 45 -8.241 -14.488 -7.051 1.00 7.02 H new ATOM 0 HB2 ASP A 45 -7.016 -14.094 -4.756 1.00 7.64 H new ATOM 0 HB3 ASP A 45 -8.189 -12.816 -4.504 1.00 7.64 H new ATOM 694 N GLY A 46 -9.029 -11.364 -7.201 1.00 6.57 N ATOM 695 CA GLY A 46 -10.127 -10.407 -7.516 1.00 7.07 C ATOM 696 C GLY A 46 -10.331 -9.470 -6.324 1.00 6.74 C ATOM 697 O GLY A 46 -11.442 -9.067 -6.031 1.00 7.17 O ATOM 0 H GLY A 46 -8.089 -10.973 -7.270 1.00 6.57 H new ATOM 0 HA2 GLY A 46 -9.880 -9.832 -8.408 1.00 7.07 H new ATOM 0 HA3 GLY A 46 -11.048 -10.949 -7.730 1.00 7.07 H new ATOM 701 N ARG A 47 -9.270 -9.131 -5.626 1.00 6.21 N ATOM 702 CA ARG A 47 -9.407 -8.234 -4.443 1.00 6.07 C ATOM 703 C ARG A 47 -8.748 -6.879 -4.730 1.00 5.32 C ATOM 704 O ARG A 47 -7.972 -6.735 -5.655 1.00 5.06 O ATOM 705 CB ARG A 47 -8.718 -8.897 -3.249 1.00 6.43 C ATOM 706 CG ARG A 47 -9.267 -8.323 -1.939 1.00 7.27 C ATOM 707 CD ARG A 47 -9.589 -9.468 -0.977 1.00 7.96 C ATOM 708 NE ARG A 47 -9.892 -8.914 0.374 1.00 8.82 N ATOM 709 CZ ARG A 47 -11.126 -8.634 0.705 1.00 9.62 C ATOM 710 NH1 ARG A 47 -11.944 -9.595 1.051 1.00 10.10 N ATOM 711 NH2 ARG A 47 -11.540 -7.392 0.689 1.00 10.15 N ATOM 0 H ARG A 47 -8.319 -9.439 -5.828 1.00 6.21 H new ATOM 0 HA ARG A 47 -10.462 -8.069 -4.226 1.00 6.07 H new ATOM 0 HB2 ARG A 47 -8.879 -9.975 -3.279 1.00 6.43 H new ATOM 0 HB3 ARG A 47 -7.642 -8.734 -3.304 1.00 6.43 H new ATOM 0 HG2 ARG A 47 -8.536 -7.651 -1.490 1.00 7.27 H new ATOM 0 HG3 ARG A 47 -10.164 -7.735 -2.135 1.00 7.27 H new ATOM 0 HD2 ARG A 47 -10.441 -10.039 -1.347 1.00 7.96 H new ATOM 0 HD3 ARG A 47 -8.745 -10.156 -0.919 1.00 7.96 H new ATOM 0 HE ARG A 47 -9.137 -8.753 1.040 1.00 8.82 H new ATOM 0 HH11 ARG A 47 -11.619 -10.562 1.062 1.00 10.10 H new ATOM 0 HH12 ARG A 47 -12.906 -9.377 1.309 1.00 10.10 H new ATOM 0 HH21 ARG A 47 -10.901 -6.645 0.419 1.00 10.15 H new ATOM 0 HH22 ARG A 47 -12.502 -7.172 0.947 1.00 10.15 H new ATOM 725 N GLU A 48 -9.048 -5.887 -3.927 1.00 5.24 N ATOM 726 CA GLU A 48 -8.439 -4.539 -4.116 1.00 4.73 C ATOM 727 C GLU A 48 -7.973 -4.033 -2.751 1.00 4.69 C ATOM 728 O GLU A 48 -8.774 -3.793 -1.864 1.00 5.44 O ATOM 729 CB GLU A 48 -9.475 -3.574 -4.707 1.00 5.60 C ATOM 730 CG GLU A 48 -8.758 -2.481 -5.511 1.00 5.76 C ATOM 731 CD GLU A 48 -9.240 -1.102 -5.052 1.00 6.79 C ATOM 732 OE1 GLU A 48 -8.722 -0.615 -4.059 1.00 7.12 O ATOM 733 OE2 GLU A 48 -10.116 -0.556 -5.701 1.00 7.44 O ATOM 0 H GLU A 48 -9.695 -5.957 -3.142 1.00 5.24 H new ATOM 0 HA GLU A 48 -7.595 -4.600 -4.803 1.00 4.73 H new ATOM 0 HB2 GLU A 48 -10.168 -4.117 -5.349 1.00 5.60 H new ATOM 0 HB3 GLU A 48 -10.066 -3.125 -3.909 1.00 5.60 H new ATOM 0 HG2 GLU A 48 -7.680 -2.564 -5.375 1.00 5.76 H new ATOM 0 HG3 GLU A 48 -8.955 -2.610 -6.575 1.00 5.76 H new ATOM 740 N LEU A 49 -6.685 -3.889 -2.563 1.00 4.08 N ATOM 741 CA LEU A 49 -6.172 -3.421 -1.240 1.00 4.35 C ATOM 742 C LEU A 49 -5.227 -2.239 -1.431 1.00 3.99 C ATOM 743 O LEU A 49 -4.227 -2.338 -2.110 1.00 3.87 O ATOM 744 CB LEU A 49 -5.399 -4.553 -0.554 1.00 4.67 C ATOM 745 CG LEU A 49 -6.161 -5.045 0.679 1.00 4.92 C ATOM 746 CD1 LEU A 49 -7.143 -6.145 0.276 1.00 5.51 C ATOM 747 CD2 LEU A 49 -5.164 -5.609 1.692 1.00 4.69 C ATOM 0 H LEU A 49 -5.969 -4.075 -3.266 1.00 4.08 H new ATOM 0 HA LEU A 49 -7.022 -3.120 -0.627 1.00 4.35 H new ATOM 0 HB2 LEU A 49 -5.252 -5.377 -1.252 1.00 4.67 H new ATOM 0 HB3 LEU A 49 -4.409 -4.202 -0.262 1.00 4.67 H new ATOM 0 HG LEU A 49 -6.711 -4.214 1.120 1.00 4.92 H new ATOM 0 HD11 LEU A 49 -7.683 -6.492 1.157 1.00 5.51 H new ATOM 0 HD12 LEU A 49 -7.852 -5.751 -0.452 1.00 5.51 H new ATOM 0 HD13 LEU A 49 -6.595 -6.978 -0.165 1.00 5.51 H new ATOM 0 HD21 LEU A 49 -5.700 -5.961 2.573 1.00 4.69 H new ATOM 0 HD22 LEU A 49 -4.619 -6.439 1.243 1.00 4.69 H new ATOM 0 HD23 LEU A 49 -4.461 -4.829 1.983 1.00 4.69 H new ATOM 759 N CYS A 50 -5.511 -1.134 -0.801 1.00 3.99 N ATOM 760 CA CYS A 50 -4.608 0.039 -0.913 1.00 3.63 C ATOM 761 C CYS A 50 -3.519 -0.117 0.140 1.00 3.49 C ATOM 762 O CYS A 50 -3.781 -0.531 1.253 1.00 4.14 O ATOM 763 CB CYS A 50 -5.374 1.325 -0.678 1.00 3.72 C ATOM 764 SG CYS A 50 -7.069 1.166 -1.309 1.00 4.64 S ATOM 0 H CYS A 50 -6.332 -0.995 -0.212 1.00 3.99 H new ATOM 0 HA CYS A 50 -4.176 0.087 -1.913 1.00 3.63 H new ATOM 0 HB2 CYS A 50 -5.394 1.556 0.387 1.00 3.72 H new ATOM 0 HB3 CYS A 50 -4.869 2.154 -1.174 1.00 3.72 H new ATOM 769 N LEU A 51 -2.300 0.163 -0.211 1.00 2.91 N ATOM 770 CA LEU A 51 -1.185 -0.017 0.748 1.00 2.96 C ATOM 771 C LEU A 51 -0.795 1.293 1.419 1.00 3.35 C ATOM 772 O LEU A 51 -1.052 2.382 0.924 1.00 3.56 O ATOM 773 CB LEU A 51 0.031 -0.572 0.014 1.00 2.71 C ATOM 774 CG LEU A 51 -0.296 -1.912 -0.673 1.00 2.56 C ATOM 775 CD1 LEU A 51 0.975 -2.751 -0.761 1.00 2.98 C ATOM 776 CD2 LEU A 51 -1.343 -2.697 0.128 1.00 2.61 C ATOM 0 H LEU A 51 -2.027 0.512 -1.130 1.00 2.91 H new ATOM 0 HA LEU A 51 -1.522 -0.710 1.519 1.00 2.96 H new ATOM 0 HB2 LEU A 51 0.369 0.148 -0.731 1.00 2.71 H new ATOM 0 HB3 LEU A 51 0.851 -0.712 0.718 1.00 2.71 H new ATOM 0 HG LEU A 51 -0.692 -1.702 -1.667 1.00 2.56 H new ATOM 0 HD11 LEU A 51 0.751 -3.701 -1.246 1.00 2.98 H new ATOM 0 HD12 LEU A 51 1.725 -2.215 -1.342 1.00 2.98 H new ATOM 0 HD13 LEU A 51 1.358 -2.937 0.242 1.00 2.98 H new ATOM 0 HD21 LEU A 51 -1.557 -3.639 -0.377 1.00 2.61 H new ATOM 0 HD22 LEU A 51 -0.959 -2.901 1.128 1.00 2.61 H new ATOM 0 HD23 LEU A 51 -2.258 -2.110 0.204 1.00 2.61 H new ATOM 788 N ASP A 52 -0.150 1.163 2.548 1.00 3.84 N ATOM 789 CA ASP A 52 0.316 2.339 3.326 1.00 4.35 C ATOM 790 C ASP A 52 1.844 2.443 3.185 1.00 4.47 C ATOM 791 O ASP A 52 2.565 1.548 3.602 1.00 4.73 O ATOM 792 CB ASP A 52 -0.057 2.133 4.802 1.00 4.93 C ATOM 793 CG ASP A 52 -0.056 3.472 5.557 1.00 5.39 C ATOM 794 OD1 ASP A 52 0.791 4.306 5.270 1.00 5.40 O ATOM 795 OD2 ASP A 52 -0.900 3.638 6.421 1.00 5.96 O ATOM 0 H ASP A 52 0.077 0.263 2.971 1.00 3.84 H new ATOM 0 HA ASP A 52 -0.149 3.253 2.958 1.00 4.35 H new ATOM 0 HB2 ASP A 52 -1.042 1.672 4.872 1.00 4.93 H new ATOM 0 HB3 ASP A 52 0.650 1.447 5.268 1.00 4.93 H new ATOM 800 N PRO A 53 2.299 3.535 2.610 1.00 4.54 N ATOM 801 CA PRO A 53 3.743 3.776 2.396 1.00 4.96 C ATOM 802 C PRO A 53 4.481 4.015 3.726 1.00 5.21 C ATOM 803 O PRO A 53 5.693 4.111 3.751 1.00 5.67 O ATOM 804 CB PRO A 53 3.774 5.014 1.492 1.00 5.26 C ATOM 805 CG PRO A 53 2.415 5.724 1.680 1.00 5.04 C ATOM 806 CD PRO A 53 1.428 4.639 2.148 1.00 4.55 C ATOM 0 HA PRO A 53 4.252 2.922 1.949 1.00 4.96 H new ATOM 0 HB2 PRO A 53 4.598 5.674 1.764 1.00 5.26 H new ATOM 0 HB3 PRO A 53 3.924 4.731 0.450 1.00 5.26 H new ATOM 0 HG2 PRO A 53 2.492 6.524 2.416 1.00 5.04 H new ATOM 0 HG3 PRO A 53 2.081 6.179 0.748 1.00 5.04 H new ATOM 0 HD2 PRO A 53 0.786 5.003 2.950 1.00 4.55 H new ATOM 0 HD3 PRO A 53 0.774 4.318 1.337 1.00 4.55 H new ATOM 814 N LYS A 54 3.764 4.096 4.829 1.00 5.18 N ATOM 815 CA LYS A 54 4.425 4.307 6.143 1.00 5.61 C ATOM 816 C LYS A 54 5.316 3.105 6.483 1.00 5.02 C ATOM 817 O LYS A 54 6.317 3.252 7.161 1.00 5.42 O ATOM 818 CB LYS A 54 3.365 4.475 7.236 1.00 6.23 C ATOM 819 CG LYS A 54 3.071 5.964 7.444 1.00 7.12 C ATOM 820 CD LYS A 54 2.895 6.251 8.937 1.00 7.85 C ATOM 821 CE LYS A 54 4.264 6.484 9.583 1.00 8.63 C ATOM 822 NZ LYS A 54 4.284 5.876 10.946 1.00 9.56 N ATOM 0 H LYS A 54 2.747 4.024 4.865 1.00 5.18 H new ATOM 0 HA LYS A 54 5.038 5.206 6.087 1.00 5.61 H new ATOM 0 HB2 LYS A 54 2.452 3.950 6.955 1.00 6.23 H new ATOM 0 HB3 LYS A 54 3.715 4.030 8.167 1.00 6.23 H new ATOM 0 HG2 LYS A 54 3.886 6.565 7.042 1.00 7.12 H new ATOM 0 HG3 LYS A 54 2.169 6.246 6.901 1.00 7.12 H new ATOM 0 HD2 LYS A 54 2.262 7.128 9.076 1.00 7.85 H new ATOM 0 HD3 LYS A 54 2.391 5.414 9.421 1.00 7.85 H new ATOM 0 HE2 LYS A 54 5.048 6.045 8.966 1.00 8.63 H new ATOM 0 HE3 LYS A 54 4.470 7.552 9.647 1.00 8.63 H new ATOM 0 HZ1 LYS A 54 5.214 6.035 11.383 1.00 9.56 H new ATOM 0 HZ2 LYS A 54 3.546 6.315 11.533 1.00 9.56 H new ATOM 0 HZ3 LYS A 54 4.106 4.854 10.873 1.00 9.56 H new ATOM 836 N GLU A 55 4.973 1.920 6.020 1.00 4.37 N ATOM 837 CA GLU A 55 5.814 0.733 6.324 1.00 4.14 C ATOM 838 C GLU A 55 6.985 0.671 5.353 1.00 3.84 C ATOM 839 O GLU A 55 6.974 1.286 4.301 1.00 3.83 O ATOM 840 CB GLU A 55 4.999 -0.548 6.156 1.00 4.19 C ATOM 841 CG GLU A 55 3.896 -0.612 7.208 1.00 4.76 C ATOM 842 CD GLU A 55 2.581 -0.110 6.606 1.00 5.39 C ATOM 843 OE1 GLU A 55 2.045 -0.794 5.746 1.00 5.43 O ATOM 844 OE2 GLU A 55 2.134 0.949 7.012 1.00 6.13 O ATOM 0 H GLU A 55 4.149 1.734 5.448 1.00 4.37 H new ATOM 0 HA GLU A 55 6.170 0.820 7.351 1.00 4.14 H new ATOM 0 HB2 GLU A 55 4.562 -0.582 5.158 1.00 4.19 H new ATOM 0 HB3 GLU A 55 5.650 -1.417 6.248 1.00 4.19 H new ATOM 0 HG2 GLU A 55 3.777 -1.636 7.563 1.00 4.76 H new ATOM 0 HG3 GLU A 55 4.168 -0.005 8.071 1.00 4.76 H new ATOM 851 N ASN A 56 7.971 -0.106 5.688 1.00 3.90 N ATOM 852 CA ASN A 56 9.140 -0.271 4.785 1.00 3.93 C ATOM 853 C ASN A 56 8.873 -1.446 3.842 1.00 3.74 C ATOM 854 O ASN A 56 9.529 -1.593 2.832 1.00 3.89 O ATOM 855 CB ASN A 56 10.393 -0.547 5.602 1.00 4.29 C ATOM 856 CG ASN A 56 11.396 0.595 5.411 1.00 4.70 C ATOM 857 OD1 ASN A 56 12.027 0.696 4.376 1.00 4.90 O ATOM 858 ND2 ASN A 56 11.573 1.465 6.369 1.00 5.15 N ATOM 0 H ASN A 56 8.019 -0.639 6.556 1.00 3.90 H new ATOM 0 HA ASN A 56 9.290 0.642 4.209 1.00 3.93 H new ATOM 0 HB2 ASN A 56 10.137 -0.646 6.657 1.00 4.29 H new ATOM 0 HB3 ASN A 56 10.840 -1.492 5.293 1.00 4.29 H new ATOM 0 HD21 ASN A 56 12.240 2.228 6.249 1.00 5.15 H new ATOM 0 HD22 ASN A 56 11.045 1.382 7.238 1.00 5.15 H new ATOM 865 N TRP A 57 7.907 -2.283 4.165 1.00 3.55 N ATOM 866 CA TRP A 57 7.593 -3.435 3.295 1.00 3.47 C ATOM 867 C TRP A 57 6.731 -2.972 2.126 1.00 3.28 C ATOM 868 O TRP A 57 6.897 -3.428 1.021 1.00 3.48 O ATOM 869 CB TRP A 57 6.882 -4.526 4.107 1.00 3.64 C ATOM 870 CG TRP A 57 5.456 -4.188 4.387 1.00 3.70 C ATOM 871 CD1 TRP A 57 5.006 -3.721 5.559 1.00 4.08 C ATOM 872 CD2 TRP A 57 4.285 -4.306 3.519 1.00 3.51 C ATOM 873 NE1 TRP A 57 3.639 -3.571 5.489 1.00 4.20 N ATOM 874 CE2 TRP A 57 3.149 -3.901 4.252 1.00 3.80 C ATOM 875 CE3 TRP A 57 4.098 -4.719 2.192 1.00 3.27 C ATOM 876 CZ2 TRP A 57 1.873 -3.902 3.696 1.00 3.76 C ATOM 877 CZ3 TRP A 57 2.814 -4.720 1.623 1.00 3.17 C ATOM 878 CH2 TRP A 57 1.703 -4.313 2.374 1.00 3.38 C ATOM 0 H TRP A 57 7.328 -2.204 5.001 1.00 3.55 H new ATOM 0 HA TRP A 57 8.516 -3.856 2.898 1.00 3.47 H new ATOM 0 HB2 TRP A 57 6.929 -5.469 3.563 1.00 3.64 H new ATOM 0 HB3 TRP A 57 7.409 -4.675 5.049 1.00 3.64 H new ATOM 0 HD1 TRP A 57 5.617 -3.498 6.421 1.00 4.08 H new ATOM 0 HE1 TRP A 57 3.060 -3.252 6.266 1.00 4.20 H new ATOM 0 HE3 TRP A 57 4.946 -5.038 1.604 1.00 3.27 H new ATOM 0 HZ2 TRP A 57 1.023 -3.587 4.283 1.00 3.76 H new ATOM 0 HZ3 TRP A 57 2.682 -5.037 0.599 1.00 3.17 H new ATOM 0 HH2 TRP A 57 0.718 -4.318 1.931 1.00 3.38 H new ATOM 889 N VAL A 58 5.822 -2.060 2.355 1.00 3.02 N ATOM 890 CA VAL A 58 4.968 -1.562 1.232 1.00 2.84 C ATOM 891 C VAL A 58 5.863 -0.852 0.208 1.00 2.99 C ATOM 892 O VAL A 58 5.717 -1.037 -0.986 1.00 3.21 O ATOM 893 CB VAL A 58 3.914 -0.583 1.776 1.00 2.78 C ATOM 894 CG1 VAL A 58 3.434 0.360 0.669 1.00 2.80 C ATOM 895 CG2 VAL A 58 2.719 -1.360 2.316 1.00 2.85 C ATOM 0 H VAL A 58 5.634 -1.640 3.265 1.00 3.02 H new ATOM 0 HA VAL A 58 4.456 -2.398 0.755 1.00 2.84 H new ATOM 0 HB VAL A 58 4.369 0.003 2.574 1.00 2.78 H new ATOM 0 HG11 VAL A 58 2.689 1.045 1.073 1.00 2.80 H new ATOM 0 HG12 VAL A 58 4.280 0.930 0.284 1.00 2.80 H new ATOM 0 HG13 VAL A 58 2.991 -0.223 -0.139 1.00 2.80 H new ATOM 0 HG21 VAL A 58 1.975 -0.662 2.700 1.00 2.85 H new ATOM 0 HG22 VAL A 58 2.279 -1.954 1.515 1.00 2.85 H new ATOM 0 HG23 VAL A 58 3.047 -2.020 3.119 1.00 2.85 H new ATOM 905 N GLN A 59 6.794 -0.050 0.670 1.00 3.12 N ATOM 906 CA GLN A 59 7.705 0.670 -0.264 1.00 3.61 C ATOM 907 C GLN A 59 8.744 -0.302 -0.851 1.00 3.90 C ATOM 908 O GLN A 59 9.242 -0.092 -1.942 1.00 4.47 O ATOM 909 CB GLN A 59 8.389 1.811 0.484 1.00 3.82 C ATOM 910 CG GLN A 59 9.342 1.234 1.516 1.00 4.33 C ATOM 911 CD GLN A 59 9.916 2.359 2.381 1.00 4.72 C ATOM 912 OE1 GLN A 59 11.028 2.799 2.165 1.00 4.84 O ATOM 913 NE2 GLN A 59 9.202 2.846 3.360 1.00 5.29 N ATOM 0 H GLN A 59 6.959 0.135 1.659 1.00 3.12 H new ATOM 0 HA GLN A 59 7.129 1.083 -1.092 1.00 3.61 H new ATOM 0 HB2 GLN A 59 8.933 2.445 -0.216 1.00 3.82 H new ATOM 0 HB3 GLN A 59 7.644 2.440 0.971 1.00 3.82 H new ATOM 0 HG2 GLN A 59 8.819 0.512 2.143 1.00 4.33 H new ATOM 0 HG3 GLN A 59 10.150 0.698 1.018 1.00 4.33 H new ATOM 0 HE21 GLN A 59 8.268 2.478 3.543 1.00 5.29 H new ATOM 0 HE22 GLN A 59 9.578 3.595 3.942 1.00 5.29 H new ATOM 922 N ARG A 60 9.052 -1.375 -0.156 1.00 3.65 N ATOM 923 CA ARG A 60 10.030 -2.368 -0.694 1.00 3.97 C ATOM 924 C ARG A 60 9.282 -3.314 -1.636 1.00 3.96 C ATOM 925 O ARG A 60 9.772 -3.673 -2.689 1.00 4.42 O ATOM 926 CB ARG A 60 10.647 -3.171 0.456 1.00 4.07 C ATOM 927 CG ARG A 60 12.091 -3.543 0.109 1.00 4.60 C ATOM 928 CD ARG A 60 13.014 -2.356 0.400 1.00 4.81 C ATOM 929 NE ARG A 60 14.351 -2.860 0.829 1.00 5.26 N ATOM 930 CZ ARG A 60 15.257 -3.156 -0.067 1.00 5.84 C ATOM 931 NH1 ARG A 60 16.026 -2.215 -0.555 1.00 6.25 N ATOM 932 NH2 ARG A 60 15.395 -4.392 -0.472 1.00 6.35 N ATOM 0 H ARG A 60 8.666 -1.602 0.760 1.00 3.65 H new ATOM 0 HA ARG A 60 10.829 -1.853 -1.228 1.00 3.97 H new ATOM 0 HB2 ARG A 60 10.623 -2.586 1.375 1.00 4.07 H new ATOM 0 HB3 ARG A 60 10.062 -4.073 0.637 1.00 4.07 H new ATOM 0 HG2 ARG A 60 12.403 -4.410 0.691 1.00 4.60 H new ATOM 0 HG3 ARG A 60 12.162 -3.822 -0.942 1.00 4.60 H new ATOM 0 HD2 ARG A 60 13.116 -1.734 -0.489 1.00 4.81 H new ATOM 0 HD3 ARG A 60 12.582 -1.729 1.180 1.00 4.81 H new ATOM 0 HE ARG A 60 14.559 -2.974 1.821 1.00 5.26 H new ATOM 0 HH11 ARG A 60 15.918 -1.252 -0.236 1.00 6.25 H new ATOM 0 HH12 ARG A 60 16.733 -2.445 -1.254 1.00 6.25 H new ATOM 0 HH21 ARG A 60 14.797 -5.124 -0.089 1.00 6.35 H new ATOM 0 HH22 ARG A 60 16.101 -4.624 -1.171 1.00 6.35 H new ATOM 946 N VAL A 61 8.084 -3.699 -1.259 1.00 3.58 N ATOM 947 CA VAL A 61 7.263 -4.603 -2.115 1.00 3.55 C ATOM 948 C VAL A 61 6.922 -3.879 -3.425 1.00 3.25 C ATOM 949 O VAL A 61 6.940 -4.470 -4.488 1.00 3.52 O ATOM 950 CB VAL A 61 5.979 -4.973 -1.355 1.00 3.59 C ATOM 951 CG1 VAL A 61 4.949 -5.571 -2.313 1.00 3.56 C ATOM 952 CG2 VAL A 61 6.314 -6.002 -0.273 1.00 4.31 C ATOM 0 H VAL A 61 7.640 -3.420 -0.384 1.00 3.58 H new ATOM 0 HA VAL A 61 7.814 -5.514 -2.349 1.00 3.55 H new ATOM 0 HB VAL A 61 5.563 -4.073 -0.902 1.00 3.59 H new ATOM 0 HG11 VAL A 61 4.045 -5.828 -1.761 1.00 3.56 H new ATOM 0 HG12 VAL A 61 4.707 -4.843 -3.087 1.00 3.56 H new ATOM 0 HG13 VAL A 61 5.360 -6.469 -2.775 1.00 3.56 H new ATOM 0 HG21 VAL A 61 5.407 -6.268 0.269 1.00 4.31 H new ATOM 0 HG22 VAL A 61 6.734 -6.894 -0.737 1.00 4.31 H new ATOM 0 HG23 VAL A 61 7.040 -5.578 0.420 1.00 4.31 H new ATOM 962 N VAL A 62 6.633 -2.600 -3.354 1.00 2.99 N ATOM 963 CA VAL A 62 6.313 -1.827 -4.592 1.00 3.22 C ATOM 964 C VAL A 62 7.594 -1.670 -5.423 1.00 3.80 C ATOM 965 O VAL A 62 7.568 -1.779 -6.634 1.00 4.15 O ATOM 966 CB VAL A 62 5.755 -0.446 -4.211 1.00 3.53 C ATOM 967 CG1 VAL A 62 5.753 0.478 -5.436 1.00 4.40 C ATOM 968 CG2 VAL A 62 4.321 -0.599 -3.696 1.00 3.34 C ATOM 0 H VAL A 62 6.606 -2.060 -2.489 1.00 2.99 H new ATOM 0 HA VAL A 62 5.562 -2.356 -5.178 1.00 3.22 H new ATOM 0 HB VAL A 62 6.384 -0.012 -3.434 1.00 3.53 H new ATOM 0 HG11 VAL A 62 5.356 1.454 -5.155 1.00 4.40 H new ATOM 0 HG12 VAL A 62 6.772 0.594 -5.806 1.00 4.40 H new ATOM 0 HG13 VAL A 62 5.130 0.044 -6.218 1.00 4.40 H new ATOM 0 HG21 VAL A 62 3.925 0.380 -3.426 1.00 3.34 H new ATOM 0 HG22 VAL A 62 3.699 -1.039 -4.476 1.00 3.34 H new ATOM 0 HG23 VAL A 62 4.316 -1.247 -2.819 1.00 3.34 H new ATOM 978 N GLU A 63 8.716 -1.424 -4.780 1.00 4.04 N ATOM 979 CA GLU A 63 9.996 -1.271 -5.530 1.00 4.68 C ATOM 980 C GLU A 63 10.375 -2.608 -6.178 1.00 4.70 C ATOM 981 O GLU A 63 10.838 -2.645 -7.300 1.00 5.23 O ATOM 982 CB GLU A 63 11.114 -0.824 -4.578 1.00 5.11 C ATOM 983 CG GLU A 63 11.380 0.674 -4.763 1.00 5.73 C ATOM 984 CD GLU A 63 12.789 1.013 -4.268 1.00 6.00 C ATOM 985 OE1 GLU A 63 12.942 1.233 -3.077 1.00 6.04 O ATOM 986 OE2 GLU A 63 13.690 1.051 -5.088 1.00 6.46 O ATOM 0 H GLU A 63 8.794 -1.324 -3.768 1.00 4.04 H new ATOM 0 HA GLU A 63 9.866 -0.515 -6.305 1.00 4.68 H new ATOM 0 HB2 GLU A 63 10.829 -1.028 -3.546 1.00 5.11 H new ATOM 0 HB3 GLU A 63 12.023 -1.392 -4.776 1.00 5.11 H new ATOM 0 HG2 GLU A 63 11.279 0.944 -5.814 1.00 5.73 H new ATOM 0 HG3 GLU A 63 10.641 1.255 -4.212 1.00 5.73 H new ATOM 993 N LYS A 64 10.175 -3.705 -5.488 1.00 4.35 N ATOM 994 CA LYS A 64 10.512 -5.033 -6.071 1.00 4.71 C ATOM 995 C LYS A 64 9.501 -5.385 -7.177 1.00 4.54 C ATOM 996 O LYS A 64 9.812 -6.112 -8.101 1.00 5.00 O ATOM 997 CB LYS A 64 10.467 -6.104 -4.975 1.00 4.74 C ATOM 998 CG LYS A 64 11.447 -7.230 -5.320 1.00 5.62 C ATOM 999 CD LYS A 64 11.669 -8.115 -4.091 1.00 6.24 C ATOM 1000 CE LYS A 64 12.847 -9.060 -4.341 1.00 7.07 C ATOM 1001 NZ LYS A 64 13.477 -9.430 -3.041 1.00 7.79 N ATOM 0 H LYS A 64 9.791 -3.733 -4.543 1.00 4.35 H new ATOM 0 HA LYS A 64 11.514 -4.994 -6.497 1.00 4.71 H new ATOM 0 HB2 LYS A 64 10.726 -5.665 -4.012 1.00 4.74 H new ATOM 0 HB3 LYS A 64 9.457 -6.502 -4.882 1.00 4.74 H new ATOM 0 HG2 LYS A 64 11.055 -7.827 -6.144 1.00 5.62 H new ATOM 0 HG3 LYS A 64 12.396 -6.810 -5.654 1.00 5.62 H new ATOM 0 HD2 LYS A 64 11.867 -7.496 -3.216 1.00 6.24 H new ATOM 0 HD3 LYS A 64 10.768 -8.690 -3.878 1.00 6.24 H new ATOM 0 HE2 LYS A 64 12.504 -9.956 -4.858 1.00 7.07 H new ATOM 0 HE3 LYS A 64 13.581 -8.579 -4.988 1.00 7.07 H new ATOM 0 HZ1 LYS A 64 14.277 -10.072 -3.213 1.00 7.79 H new ATOM 0 HZ2 LYS A 64 13.819 -8.571 -2.564 1.00 7.79 H new ATOM 0 HZ3 LYS A 64 12.775 -9.905 -2.438 1.00 7.79 H new ATOM 1015 N PHE A 65 8.292 -4.874 -7.083 1.00 4.02 N ATOM 1016 CA PHE A 65 7.251 -5.170 -8.115 1.00 3.99 C ATOM 1017 C PHE A 65 7.463 -4.284 -9.348 1.00 4.72 C ATOM 1018 O PHE A 65 7.419 -4.754 -10.470 1.00 5.31 O ATOM 1019 CB PHE A 65 5.868 -4.882 -7.521 1.00 3.16 C ATOM 1020 CG PHE A 65 4.803 -5.627 -8.297 1.00 3.02 C ATOM 1021 CD1 PHE A 65 4.710 -7.022 -8.206 1.00 2.97 C ATOM 1022 CD2 PHE A 65 3.909 -4.919 -9.111 1.00 3.45 C ATOM 1023 CE1 PHE A 65 3.724 -7.706 -8.928 1.00 3.10 C ATOM 1024 CE2 PHE A 65 2.923 -5.604 -9.831 1.00 3.48 C ATOM 1025 CZ PHE A 65 2.832 -6.997 -9.739 1.00 3.19 C ATOM 0 H PHE A 65 7.984 -4.261 -6.329 1.00 4.02 H new ATOM 0 HA PHE A 65 7.325 -6.216 -8.412 1.00 3.99 H new ATOM 0 HB2 PHE A 65 5.844 -5.183 -6.474 1.00 3.16 H new ATOM 0 HB3 PHE A 65 5.667 -3.811 -7.549 1.00 3.16 H new ATOM 0 HD1 PHE A 65 5.398 -7.570 -7.579 1.00 2.97 H new ATOM 0 HD2 PHE A 65 3.981 -3.844 -9.183 1.00 3.45 H new ATOM 0 HE1 PHE A 65 3.652 -8.781 -8.858 1.00 3.10 H new ATOM 0 HE2 PHE A 65 2.233 -5.058 -10.457 1.00 3.48 H new ATOM 0 HZ PHE A 65 2.072 -7.526 -10.295 1.00 3.19 H new ATOM 1035 N LEU A 66 7.681 -3.006 -9.147 1.00 4.92 N ATOM 1036 CA LEU A 66 7.884 -2.080 -10.306 1.00 5.86 C ATOM 1037 C LEU A 66 9.364 -2.064 -10.709 1.00 6.61 C ATOM 1038 O LEU A 66 9.699 -2.263 -11.861 1.00 7.33 O ATOM 1039 CB LEU A 66 7.440 -0.667 -9.910 1.00 6.18 C ATOM 1040 CG LEU A 66 7.464 0.249 -11.139 1.00 7.14 C ATOM 1041 CD1 LEU A 66 6.148 0.114 -11.910 1.00 7.61 C ATOM 1042 CD2 LEU A 66 7.643 1.701 -10.686 1.00 7.67 C ATOM 0 H LEU A 66 7.727 -2.564 -8.229 1.00 4.92 H new ATOM 0 HA LEU A 66 7.290 -2.425 -11.153 1.00 5.86 H new ATOM 0 HB2 LEU A 66 6.436 -0.697 -9.487 1.00 6.18 H new ATOM 0 HB3 LEU A 66 8.100 -0.272 -9.138 1.00 6.18 H new ATOM 0 HG LEU A 66 8.292 -0.037 -11.788 1.00 7.14 H new ATOM 0 HD11 LEU A 66 6.169 0.767 -12.783 1.00 7.61 H new ATOM 0 HD12 LEU A 66 6.020 -0.919 -12.233 1.00 7.61 H new ATOM 0 HD13 LEU A 66 5.317 0.398 -11.264 1.00 7.61 H new ATOM 0 HD21 LEU A 66 7.660 2.355 -11.558 1.00 7.67 H new ATOM 0 HD22 LEU A 66 6.815 1.984 -10.037 1.00 7.67 H new ATOM 0 HD23 LEU A 66 8.582 1.799 -10.140 1.00 7.67 H new