USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 333 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 Single : A 4 LYS NZ :NH3+ -165:sc= 1.24 (180deg=1.15) USER MOD Single : A 6 SER OG : rot 180:sc= 0.414 USER MOD Single : A 7 HIS : +bothHN:sc= 1.22 K(o=1.2,f=-3.9!) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0159) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.344 X(o=-0.34,f=-0.041) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.464 K(o=0.46,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -120:sc= -1.12! USER MOD Single : A 24 THR OG1 : rot -7:sc= 0.0392 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.322 USER MOD Single : A 27 GLN : amide:sc= -0.958 K(o=-0.96,f=-4.3!) USER MOD Single : A 32 SER OG : rot 86:sc= 2.03 USER MOD Single : A 33 SER OG : rot 8:sc= 0.946 USER MOD Single : A 34 CYS SG : rot -175:sc= -1.08 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.3 K(o=-0.3,f=-0.85) USER MOD Single : A 47 CYS SG : rot 32:sc= 0.0208 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -11.789 6.148 4.696 1.00 2.46 N ATOM 56 CA LYS A 4 -10.697 5.466 3.977 1.00 1.61 C ATOM 57 C LYS A 4 -11.148 4.163 3.330 1.00 1.51 C ATOM 58 O LYS A 4 -12.135 3.554 3.739 1.00 1.88 O ATOM 59 CB LYS A 4 -9.497 5.215 4.906 1.00 1.33 C ATOM 60 CG LYS A 4 -9.001 6.544 5.479 1.00 1.49 C ATOM 61 CD LYS A 4 -7.630 6.482 6.161 1.00 2.08 C ATOM 62 CE LYS A 4 -6.506 6.221 5.152 1.00 2.67 C ATOM 63 NZ LYS A 4 -5.185 6.159 5.814 1.00 4.00 N ATOM 0 HA LYS A 4 -10.388 6.136 3.174 1.00 1.61 H new ATOM 0 HB2 LYS A 4 -9.785 4.544 5.715 1.00 1.33 H new ATOM 0 HB3 LYS A 4 -8.695 4.724 4.355 1.00 1.33 H new ATOM 0 HG2 LYS A 4 -8.957 7.276 4.673 1.00 1.49 H new ATOM 0 HG3 LYS A 4 -9.733 6.908 6.200 1.00 1.49 H new ATOM 0 HD2 LYS A 4 -7.440 7.420 6.682 1.00 2.08 H new ATOM 0 HD3 LYS A 4 -7.633 5.694 6.914 1.00 2.08 H new ATOM 0 HE2 LYS A 4 -6.696 5.284 4.629 1.00 2.67 H new ATOM 0 HE3 LYS A 4 -6.500 7.010 4.400 1.00 2.67 H new ATOM 0 HZ1 LYS A 4 -4.434 6.237 5.099 1.00 4.00 H new ATOM 0 HZ2 LYS A 4 -5.099 6.943 6.492 1.00 4.00 H new ATOM 0 HZ3 LYS A 4 -5.091 5.254 6.317 1.00 4.00 H new ATOM 77 N ALA A 5 -10.381 3.711 2.346 1.00 1.14 N ATOM 78 CA ALA A 5 -10.595 2.406 1.722 1.00 1.02 C ATOM 79 C ALA A 5 -10.103 1.278 2.642 1.00 0.82 C ATOM 80 O ALA A 5 -9.015 1.367 3.217 1.00 0.81 O ATOM 81 CB ALA A 5 -9.922 2.348 0.347 1.00 1.13 C ATOM 0 H ALA A 5 -9.596 4.234 1.958 1.00 1.14 H new ATOM 0 HA ALA A 5 -11.665 2.264 1.571 1.00 1.02 H new ATOM 0 HB1 ALA A 5 -10.093 1.369 -0.101 1.00 1.13 H new ATOM 0 HB2 ALA A 5 -10.343 3.120 -0.297 1.00 1.13 H new ATOM 0 HB3 ALA A 5 -8.851 2.514 0.459 1.00 1.13 H new ATOM 87 N SER A 6 -10.883 0.204 2.753 1.00 0.85 N ATOM 88 CA SER A 6 -10.454 -1.031 3.415 1.00 0.86 C ATOM 89 C SER A 6 -9.332 -1.725 2.635 1.00 0.80 C ATOM 90 O SER A 6 -9.137 -1.479 1.441 1.00 0.81 O ATOM 91 CB SER A 6 -11.655 -1.964 3.597 1.00 1.00 C ATOM 92 OG SER A 6 -12.205 -2.336 2.349 1.00 1.10 O ATOM 0 H SER A 6 -11.834 0.164 2.386 1.00 0.85 H new ATOM 0 HA SER A 6 -10.052 -0.776 4.396 1.00 0.86 H new ATOM 0 HB2 SER A 6 -11.347 -2.856 4.142 1.00 1.00 H new ATOM 0 HB3 SER A 6 -12.416 -1.469 4.200 1.00 1.00 H new ATOM 0 HG SER A 6 -12.969 -2.933 2.493 1.00 1.10 H new ATOM 98 N HIS A 7 -8.603 -2.646 3.274 1.00 0.89 N ATOM 99 CA HIS A 7 -7.593 -3.466 2.576 1.00 0.94 C ATOM 100 C HIS A 7 -8.209 -4.329 1.455 1.00 0.99 C ATOM 101 O HIS A 7 -7.528 -4.652 0.476 1.00 1.10 O ATOM 102 CB HIS A 7 -6.776 -4.280 3.594 1.00 1.19 C ATOM 103 CG HIS A 7 -5.684 -3.453 4.233 1.00 1.81 C ATOM 104 ND1 HIS A 7 -4.332 -3.521 3.891 1.00 2.77 N ATOM 105 CD2 HIS A 7 -5.861 -2.409 5.095 1.00 2.10 C ATOM 106 CE1 HIS A 7 -3.736 -2.488 4.508 1.00 3.50 C ATOM 107 NE2 HIS A 7 -4.627 -1.812 5.250 1.00 3.06 N ATOM 0 H HIS A 7 -8.689 -2.846 4.270 1.00 0.89 H new ATOM 0 HA HIS A 7 -6.901 -2.798 2.064 1.00 0.94 H new ATOM 0 HB2 HIS A 7 -7.440 -4.664 4.368 1.00 1.19 H new ATOM 0 HB3 HIS A 7 -6.333 -5.143 3.097 1.00 1.19 H new ATOM 0 HD1 HIS A 7 -3.886 -4.216 3.292 1.00 2.77 H new ATOM 0 HD2 HIS A 7 -6.786 -2.109 5.564 1.00 2.10 H new ATOM 0 HE1 HIS A 7 -2.689 -2.237 4.420 1.00 3.50 H new ATOM 0 HE2 HIS A 7 -4.426 -0.997 5.829 1.00 3.06 H new ATOM 115 N LYS A 8 -9.512 -4.625 1.540 1.00 1.06 N ATOM 116 CA LYS A 8 -10.360 -5.145 0.457 1.00 1.18 C ATOM 117 C LYS A 8 -10.552 -4.141 -0.687 1.00 1.21 C ATOM 118 O LYS A 8 -10.146 -4.415 -1.815 1.00 1.34 O ATOM 119 CB LYS A 8 -11.673 -5.620 1.088 1.00 1.35 C ATOM 120 CG LYS A 8 -12.750 -6.062 0.098 1.00 2.11 C ATOM 121 CD LYS A 8 -12.315 -7.173 -0.869 1.00 2.55 C ATOM 122 CE LYS A 8 -13.513 -7.824 -1.571 1.00 3.95 C ATOM 123 NZ LYS A 8 -14.301 -6.854 -2.366 1.00 5.71 N ATOM 0 H LYS A 8 -10.031 -4.502 2.410 1.00 1.06 H new ATOM 0 HA LYS A 8 -9.870 -5.988 -0.029 1.00 1.18 H new ATOM 0 HB2 LYS A 8 -11.455 -6.452 1.758 1.00 1.35 H new ATOM 0 HB3 LYS A 8 -12.075 -4.814 1.701 1.00 1.35 H new ATOM 0 HG2 LYS A 8 -13.620 -6.406 0.658 1.00 2.11 H new ATOM 0 HG3 LYS A 8 -13.067 -5.196 -0.484 1.00 2.11 H new ATOM 0 HD2 LYS A 8 -11.638 -6.759 -1.616 1.00 2.55 H new ATOM 0 HD3 LYS A 8 -11.759 -7.933 -0.321 1.00 2.55 H new ATOM 0 HE2 LYS A 8 -13.158 -8.621 -2.224 1.00 3.95 H new ATOM 0 HE3 LYS A 8 -14.159 -8.287 -0.825 1.00 3.95 H new ATOM 0 HZ1 LYS A 8 -15.089 -7.347 -2.833 1.00 5.71 H new ATOM 0 HZ2 LYS A 8 -14.678 -6.116 -1.738 1.00 5.71 H new ATOM 0 HZ3 LYS A 8 -13.690 -6.417 -3.085 1.00 5.71 H new ATOM 137 N ASP A 9 -11.121 -2.971 -0.410 1.00 1.16 N ATOM 138 CA ASP A 9 -11.485 -1.963 -1.407 1.00 1.25 C ATOM 139 C ASP A 9 -10.307 -1.193 -2.030 1.00 1.36 C ATOM 140 O ASP A 9 -10.467 -0.609 -3.107 1.00 1.68 O ATOM 141 CB ASP A 9 -12.497 -1.011 -0.763 1.00 1.19 C ATOM 142 CG ASP A 9 -13.922 -1.571 -0.719 1.00 1.85 C ATOM 143 OD1 ASP A 9 -14.638 -1.294 0.274 1.00 2.62 O ATOM 144 OD2 ASP A 9 -14.329 -2.254 -1.694 1.00 2.81 O ATOM 0 H ASP A 9 -11.349 -2.688 0.543 1.00 1.16 H new ATOM 0 HA ASP A 9 -11.916 -2.492 -2.257 1.00 1.25 H new ATOM 0 HB2 ASP A 9 -12.174 -0.783 0.253 1.00 1.19 H new ATOM 0 HB3 ASP A 9 -12.502 -0.071 -1.315 1.00 1.19 H new ATOM 149 N ALA A 10 -9.126 -1.222 -1.410 1.00 1.18 N ATOM 150 CA ALA A 10 -7.862 -0.795 -2.016 1.00 1.25 C ATOM 151 C ALA A 10 -7.165 -1.913 -2.825 1.00 1.31 C ATOM 152 O ALA A 10 -6.192 -1.646 -3.532 1.00 1.41 O ATOM 153 CB ALA A 10 -6.955 -0.267 -0.900 1.00 1.17 C ATOM 0 H ALA A 10 -9.019 -1.551 -0.450 1.00 1.18 H new ATOM 0 HA ALA A 10 -8.073 -0.010 -2.742 1.00 1.25 H new ATOM 0 HB1 ALA A 10 -6.006 0.058 -1.326 1.00 1.17 H new ATOM 0 HB2 ALA A 10 -7.439 0.576 -0.406 1.00 1.17 H new ATOM 0 HB3 ALA A 10 -6.774 -1.059 -0.173 1.00 1.17 H new ATOM 159 N GLY A 11 -7.634 -3.163 -2.733 1.00 1.33 N ATOM 160 CA GLY A 11 -7.054 -4.309 -3.438 1.00 1.47 C ATOM 161 C GLY A 11 -5.662 -4.717 -2.941 1.00 1.43 C ATOM 162 O GLY A 11 -4.824 -5.098 -3.759 1.00 1.56 O ATOM 0 H GLY A 11 -8.439 -3.409 -2.158 1.00 1.33 H new ATOM 0 HA2 GLY A 11 -7.727 -5.161 -3.338 1.00 1.47 H new ATOM 0 HA3 GLY A 11 -6.993 -4.074 -4.501 1.00 1.47 H new ATOM 166 N TYR A 12 -5.404 -4.628 -1.630 1.00 1.30 N ATOM 167 CA TYR A 12 -4.131 -5.030 -1.013 1.00 1.28 C ATOM 168 C TYR A 12 -3.797 -6.506 -1.291 1.00 1.29 C ATOM 169 O TYR A 12 -4.695 -7.360 -1.270 1.00 1.40 O ATOM 170 CB TYR A 12 -4.186 -4.772 0.504 1.00 1.41 C ATOM 171 CG TYR A 12 -2.958 -5.230 1.274 1.00 1.66 C ATOM 172 CD1 TYR A 12 -1.853 -4.370 1.409 1.00 2.98 C ATOM 173 CD2 TYR A 12 -2.917 -6.521 1.845 1.00 2.23 C ATOM 174 CE1 TYR A 12 -0.714 -4.796 2.119 1.00 3.36 C ATOM 175 CE2 TYR A 12 -1.771 -6.955 2.541 1.00 2.49 C ATOM 176 CZ TYR A 12 -0.667 -6.087 2.680 1.00 2.52 C ATOM 177 OH TYR A 12 0.463 -6.484 3.323 1.00 3.01 O ATOM 0 H TYR A 12 -6.082 -4.270 -0.958 1.00 1.30 H new ATOM 0 HA TYR A 12 -3.338 -4.429 -1.459 1.00 1.28 H new ATOM 0 HB2 TYR A 12 -4.325 -3.704 0.672 1.00 1.41 H new ATOM 0 HB3 TYR A 12 -5.062 -5.276 0.912 1.00 1.41 H new ATOM 0 HD1 TYR A 12 -1.878 -3.384 0.969 1.00 2.98 H new ATOM 0 HD2 TYR A 12 -3.768 -7.179 1.748 1.00 2.23 H new ATOM 0 HE1 TYR A 12 0.128 -4.129 2.234 1.00 3.36 H new ATOM 0 HE2 TYR A 12 -1.738 -7.947 2.966 1.00 2.49 H new ATOM 0 HH TYR A 12 0.345 -7.398 3.658 1.00 3.01 H new ATOM 187 N GLN A 13 -2.509 -6.796 -1.497 1.00 1.32 N ATOM 188 CA GLN A 13 -1.946 -8.135 -1.708 1.00 1.41 C ATOM 189 C GLN A 13 -0.736 -8.397 -0.795 1.00 1.57 C ATOM 190 O GLN A 13 0.020 -7.492 -0.439 1.00 1.62 O ATOM 191 CB GLN A 13 -1.608 -8.371 -3.199 1.00 1.23 C ATOM 192 CG GLN A 13 -0.927 -7.198 -3.929 1.00 0.93 C ATOM 193 CD GLN A 13 -0.612 -7.483 -5.388 1.00 0.89 C ATOM 194 OE1 GLN A 13 -1.351 -8.103 -6.143 1.00 1.20 O ATOM 195 NE2 GLN A 13 0.533 -7.045 -5.848 1.00 0.80 N ATOM 0 H GLN A 13 -1.795 -6.068 -1.523 1.00 1.32 H new ATOM 0 HA GLN A 13 -2.711 -8.860 -1.429 1.00 1.41 H new ATOM 0 HB2 GLN A 13 -0.959 -9.244 -3.271 1.00 1.23 H new ATOM 0 HB3 GLN A 13 -2.530 -8.615 -3.726 1.00 1.23 H new ATOM 0 HG2 GLN A 13 -1.573 -6.322 -3.871 1.00 0.93 H new ATOM 0 HG3 GLN A 13 -0.002 -6.947 -3.410 1.00 0.93 H new ATOM 0 HE21 GLN A 13 1.164 -6.526 -5.236 1.00 0.80 H new ATOM 0 HE22 GLN A 13 0.794 -7.222 -6.818 1.00 0.80 H new ATOM 204 N GLU A 14 -0.523 -9.664 -0.432 1.00 1.80 N ATOM 205 CA GLU A 14 0.569 -10.078 0.466 1.00 2.05 C ATOM 206 C GLU A 14 1.969 -10.028 -0.172 1.00 1.88 C ATOM 207 O GLU A 14 2.967 -10.196 0.525 1.00 2.12 O ATOM 208 CB GLU A 14 0.268 -11.456 1.074 1.00 2.46 C ATOM 209 CG GLU A 14 0.316 -12.608 0.063 1.00 2.52 C ATOM 210 CD GLU A 14 -0.016 -13.958 0.709 1.00 3.24 C ATOM 211 OE1 GLU A 14 -0.988 -14.623 0.258 1.00 3.54 O ATOM 212 OE2 GLU A 14 0.713 -14.391 1.635 1.00 4.19 O ATOM 0 H GLU A 14 -1.104 -10.439 -0.752 1.00 1.80 H new ATOM 0 HA GLU A 14 0.604 -9.336 1.264 1.00 2.05 H new ATOM 0 HB2 GLU A 14 0.985 -11.655 1.870 1.00 2.46 H new ATOM 0 HB3 GLU A 14 -0.720 -11.431 1.534 1.00 2.46 H new ATOM 0 HG2 GLU A 14 -0.389 -12.410 -0.745 1.00 2.52 H new ATOM 0 HG3 GLU A 14 1.309 -12.655 -0.385 1.00 2.52 H new ATOM 219 N SER A 15 2.061 -9.773 -1.480 1.00 1.59 N ATOM 220 CA SER A 15 3.331 -9.572 -2.197 1.00 1.67 C ATOM 221 C SER A 15 3.275 -8.390 -3.172 1.00 1.31 C ATOM 222 O SER A 15 2.229 -8.162 -3.780 1.00 1.05 O ATOM 223 CB SER A 15 3.794 -10.850 -2.910 1.00 2.02 C ATOM 224 OG SER A 15 2.734 -11.555 -3.546 1.00 2.07 O ATOM 0 H SER A 15 1.243 -9.698 -2.084 1.00 1.59 H new ATOM 0 HA SER A 15 4.072 -9.326 -1.436 1.00 1.67 H new ATOM 0 HB2 SER A 15 4.546 -10.590 -3.655 1.00 2.02 H new ATOM 0 HB3 SER A 15 4.276 -11.507 -2.186 1.00 2.02 H new ATOM 0 HG SER A 15 3.090 -12.357 -3.983 1.00 2.07 H new ATOM 230 N PRO A 16 4.391 -7.667 -3.380 1.00 1.61 N ATOM 231 CA PRO A 16 4.436 -6.447 -4.188 1.00 1.56 C ATOM 232 C PRO A 16 4.305 -6.767 -5.686 1.00 1.18 C ATOM 233 O PRO A 16 4.416 -7.928 -6.085 1.00 1.26 O ATOM 234 CB PRO A 16 5.775 -5.797 -3.828 1.00 2.23 C ATOM 235 CG PRO A 16 6.682 -6.994 -3.534 1.00 2.41 C ATOM 236 CD PRO A 16 5.734 -8.056 -2.972 1.00 2.15 C ATOM 0 HA PRO A 16 3.606 -5.771 -3.983 1.00 1.56 H new ATOM 0 HB2 PRO A 16 6.161 -5.192 -4.648 1.00 2.23 H new ATOM 0 HB3 PRO A 16 5.683 -5.140 -2.963 1.00 2.23 H new ATOM 0 HG2 PRO A 16 7.183 -7.345 -4.436 1.00 2.41 H new ATOM 0 HG3 PRO A 16 7.461 -6.736 -2.817 1.00 2.41 H new ATOM 0 HD2 PRO A 16 5.986 -9.044 -3.357 1.00 2.15 H new ATOM 0 HD3 PRO A 16 5.810 -8.108 -1.886 1.00 2.15 H new ATOM 244 N ASN A 17 4.069 -5.760 -6.530 1.00 1.05 N ATOM 245 CA ASN A 17 3.846 -5.942 -7.969 1.00 0.93 C ATOM 246 C ASN A 17 5.052 -5.438 -8.779 1.00 1.13 C ATOM 247 O ASN A 17 5.112 -4.266 -9.148 1.00 1.33 O ATOM 248 CB ASN A 17 2.515 -5.261 -8.338 1.00 0.94 C ATOM 249 CG ASN A 17 2.161 -5.356 -9.815 1.00 1.08 C ATOM 250 OD1 ASN A 17 2.799 -6.046 -10.601 1.00 1.41 O ATOM 251 ND2 ASN A 17 1.120 -4.678 -10.233 1.00 1.42 N ATOM 0 H ASN A 17 4.027 -4.785 -6.232 1.00 1.05 H new ATOM 0 HA ASN A 17 3.761 -6.999 -8.222 1.00 0.93 H new ATOM 0 HB2 ASN A 17 1.713 -5.712 -7.753 1.00 0.94 H new ATOM 0 HB3 ASN A 17 2.565 -4.210 -8.054 1.00 0.94 H new ATOM 0 HD21 ASN A 17 0.841 -4.725 -11.213 1.00 1.42 H new ATOM 0 HD22 ASN A 17 0.589 -4.104 -9.578 1.00 1.42 H new ATOM 258 N GLY A 18 6.025 -6.316 -9.047 1.00 1.27 N ATOM 259 CA GLY A 18 7.279 -5.954 -9.709 1.00 1.49 C ATOM 260 C GLY A 18 8.013 -4.862 -8.934 1.00 1.47 C ATOM 261 O GLY A 18 8.350 -5.049 -7.763 1.00 1.54 O ATOM 0 H GLY A 18 5.962 -7.306 -8.808 1.00 1.27 H new ATOM 0 HA2 GLY A 18 7.916 -6.834 -9.795 1.00 1.49 H new ATOM 0 HA3 GLY A 18 7.073 -5.609 -10.722 1.00 1.49 H new ATOM 265 N ALA A 19 8.200 -3.710 -9.574 1.00 1.57 N ATOM 266 CA ALA A 19 8.809 -2.517 -8.983 1.00 1.75 C ATOM 267 C ALA A 19 7.821 -1.613 -8.207 1.00 1.55 C ATOM 268 O ALA A 19 8.250 -0.622 -7.602 1.00 1.76 O ATOM 269 CB ALA A 19 9.514 -1.757 -10.110 1.00 2.24 C ATOM 0 H ALA A 19 7.924 -3.575 -10.547 1.00 1.57 H new ATOM 0 HA ALA A 19 9.519 -2.835 -8.220 1.00 1.75 H new ATOM 0 HB1 ALA A 19 9.981 -0.859 -9.706 1.00 2.24 H new ATOM 0 HB2 ALA A 19 10.278 -2.394 -10.556 1.00 2.24 H new ATOM 0 HB3 ALA A 19 8.786 -1.476 -10.871 1.00 2.24 H new ATOM 275 N LYS A 20 6.513 -1.921 -8.214 1.00 1.28 N ATOM 276 CA LYS A 20 5.454 -1.137 -7.561 1.00 1.20 C ATOM 277 C LYS A 20 5.169 -1.685 -6.154 1.00 1.03 C ATOM 278 O LYS A 20 4.723 -2.825 -6.002 1.00 1.10 O ATOM 279 CB LYS A 20 4.180 -1.104 -8.431 1.00 1.15 C ATOM 280 CG LYS A 20 4.353 -0.564 -9.861 1.00 1.41 C ATOM 281 CD LYS A 20 4.694 -1.623 -10.922 1.00 1.20 C ATOM 282 CE LYS A 20 4.724 -0.944 -12.294 1.00 1.50 C ATOM 283 NZ LYS A 20 5.020 -1.881 -13.401 1.00 1.93 N ATOM 0 H LYS A 20 6.154 -2.749 -8.690 1.00 1.28 H new ATOM 0 HA LYS A 20 5.799 -0.109 -7.452 1.00 1.20 H new ATOM 0 HB2 LYS A 20 3.780 -2.116 -8.492 1.00 1.15 H new ATOM 0 HB3 LYS A 20 3.432 -0.496 -7.922 1.00 1.15 H new ATOM 0 HG2 LYS A 20 3.433 -0.060 -10.156 1.00 1.41 H new ATOM 0 HG3 LYS A 20 5.141 0.189 -9.855 1.00 1.41 H new ATOM 0 HD2 LYS A 20 5.659 -2.080 -10.704 1.00 1.20 H new ATOM 0 HD3 LYS A 20 3.953 -2.422 -10.911 1.00 1.20 H new ATOM 0 HE2 LYS A 20 3.761 -0.467 -12.478 1.00 1.50 H new ATOM 0 HE3 LYS A 20 5.474 -0.154 -12.285 1.00 1.50 H new ATOM 0 HZ1 LYS A 20 5.026 -1.362 -14.302 1.00 1.93 H new ATOM 0 HZ2 LYS A 20 5.951 -2.318 -13.246 1.00 1.93 H new ATOM 0 HZ3 LYS A 20 4.291 -2.622 -13.433 1.00 1.93 H new ATOM 297 N ARG A 21 5.454 -0.874 -5.127 1.00 0.90 N ATOM 298 CA ARG A 21 5.457 -1.261 -3.702 1.00 0.77 C ATOM 299 C ARG A 21 5.147 -0.078 -2.780 1.00 0.71 C ATOM 300 O ARG A 21 5.612 1.033 -3.019 1.00 1.14 O ATOM 301 CB ARG A 21 6.829 -1.903 -3.388 1.00 1.25 C ATOM 302 CG ARG A 21 7.355 -1.692 -1.960 1.00 0.89 C ATOM 303 CD ARG A 21 8.517 -2.637 -1.673 1.00 1.24 C ATOM 304 NE ARG A 21 9.090 -2.393 -0.339 1.00 1.38 N ATOM 305 CZ ARG A 21 10.307 -2.731 0.046 1.00 1.93 C ATOM 306 NH1 ARG A 21 11.095 -3.428 -0.717 1.00 2.54 N ATOM 307 NH2 ARG A 21 10.775 -2.380 1.206 1.00 2.18 N ATOM 0 H ARG A 21 5.698 0.106 -5.266 1.00 0.90 H new ATOM 0 HA ARG A 21 4.662 -1.983 -3.515 1.00 0.77 H new ATOM 0 HB2 ARG A 21 6.759 -2.975 -3.574 1.00 1.25 H new ATOM 0 HB3 ARG A 21 7.564 -1.505 -4.088 1.00 1.25 H new ATOM 0 HG2 ARG A 21 7.679 -0.659 -1.835 1.00 0.89 H new ATOM 0 HG3 ARG A 21 6.553 -1.864 -1.242 1.00 0.89 H new ATOM 0 HD2 ARG A 21 8.174 -3.669 -1.740 1.00 1.24 H new ATOM 0 HD3 ARG A 21 9.289 -2.508 -2.432 1.00 1.24 H new ATOM 0 HE ARG A 21 8.497 -1.923 0.345 1.00 1.38 H new ATOM 0 HH11 ARG A 21 10.778 -3.728 -1.639 1.00 2.54 H new ATOM 0 HH12 ARG A 21 12.030 -3.675 -0.394 1.00 2.54 H new ATOM 0 HH21 ARG A 21 10.199 -1.830 1.843 1.00 2.18 H new ATOM 0 HH22 ARG A 21 11.719 -2.654 1.479 1.00 2.18 H new ATOM 321 N CYS A 22 4.462 -0.340 -1.669 1.00 0.57 N ATOM 322 CA CYS A 22 4.152 0.620 -0.604 1.00 0.74 C ATOM 323 C CYS A 22 5.390 1.315 -0.015 1.00 1.11 C ATOM 324 O CYS A 22 5.501 2.540 -0.062 1.00 1.64 O ATOM 325 CB CYS A 22 3.369 -0.156 0.450 1.00 0.87 C ATOM 326 SG CYS A 22 1.799 -0.592 -0.314 1.00 0.72 S ATOM 0 H CYS A 22 4.089 -1.269 -1.475 1.00 0.57 H new ATOM 0 HA CYS A 22 3.567 1.446 -1.009 1.00 0.74 H new ATOM 0 HB2 CYS A 22 3.912 -1.048 0.760 1.00 0.87 H new ATOM 0 HB3 CYS A 22 3.213 0.449 1.343 1.00 0.87 H new ATOM 0 HG CYS A 22 0.824 -0.074 0.372 1.00 0.72 H new ATOM 331 N GLY A 23 6.386 0.547 0.431 1.00 1.22 N ATOM 332 CA GLY A 23 7.665 1.042 0.958 1.00 1.51 C ATOM 333 C GLY A 23 8.512 1.899 0.002 1.00 1.78 C ATOM 334 O GLY A 23 9.534 2.437 0.429 1.00 2.36 O ATOM 0 H GLY A 23 6.325 -0.471 0.437 1.00 1.22 H new ATOM 0 HA2 GLY A 23 7.461 1.629 1.854 1.00 1.51 H new ATOM 0 HA3 GLY A 23 8.262 0.184 1.268 1.00 1.51 H new ATOM 338 N THR A 24 8.106 2.049 -1.265 1.00 1.67 N ATOM 339 CA THR A 24 8.681 3.009 -2.225 1.00 1.97 C ATOM 340 C THR A 24 7.639 3.976 -2.824 1.00 1.69 C ATOM 341 O THR A 24 8.003 4.920 -3.527 1.00 2.08 O ATOM 342 CB THR A 24 9.477 2.276 -3.324 1.00 2.52 C ATOM 343 OG1 THR A 24 8.664 1.417 -4.103 1.00 3.32 O ATOM 344 CG2 THR A 24 10.605 1.415 -2.752 1.00 3.74 C ATOM 0 H THR A 24 7.349 1.494 -1.664 1.00 1.67 H new ATOM 0 HA THR A 24 9.371 3.636 -1.660 1.00 1.97 H new ATOM 0 HB THR A 24 9.884 3.076 -3.942 1.00 2.52 H new ATOM 0 HG1 THR A 24 7.766 1.373 -3.713 1.00 3.32 H new ATOM 0 HG21 THR A 24 11.134 0.921 -3.567 1.00 3.74 H new ATOM 0 HG22 THR A 24 11.300 2.047 -2.198 1.00 3.74 H new ATOM 0 HG23 THR A 24 10.186 0.664 -2.083 1.00 3.74 H new ATOM 352 N CYS A 25 6.348 3.808 -2.516 1.00 1.58 N ATOM 353 CA CYS A 25 5.219 4.587 -3.033 1.00 1.41 C ATOM 354 C CYS A 25 5.170 6.035 -2.523 1.00 1.98 C ATOM 355 O CYS A 25 5.473 6.297 -1.355 1.00 3.09 O ATOM 356 CB CYS A 25 3.923 3.863 -2.650 1.00 1.16 C ATOM 357 SG CYS A 25 2.477 4.806 -3.153 1.00 0.91 S ATOM 0 H CYS A 25 6.047 3.084 -1.863 1.00 1.58 H new ATOM 0 HA CYS A 25 5.343 4.657 -4.114 1.00 1.41 H new ATOM 0 HB2 CYS A 25 3.900 2.880 -3.120 1.00 1.16 H new ATOM 0 HB3 CYS A 25 3.898 3.702 -1.572 1.00 1.16 H new ATOM 0 HG CYS A 25 1.400 4.162 -2.815 1.00 0.91 H new ATOM 362 N ARG A 26 4.693 6.958 -3.371 1.00 1.65 N ATOM 363 CA ARG A 26 4.489 8.382 -3.049 1.00 2.03 C ATOM 364 C ARG A 26 3.419 8.649 -1.975 1.00 1.55 C ATOM 365 O ARG A 26 3.354 9.769 -1.470 1.00 1.87 O ATOM 366 CB ARG A 26 4.219 9.178 -4.349 1.00 2.63 C ATOM 367 CG ARG A 26 2.745 9.199 -4.809 1.00 2.69 C ATOM 368 CD ARG A 26 2.527 10.023 -6.090 1.00 3.39 C ATOM 369 NE ARG A 26 1.097 10.306 -6.336 1.00 4.03 N ATOM 370 CZ ARG A 26 0.389 11.286 -5.798 1.00 4.88 C ATOM 371 NH1 ARG A 26 0.872 12.150 -4.957 1.00 5.44 N ATOM 372 NH2 ARG A 26 -0.869 11.438 -6.081 1.00 5.92 N ATOM 0 H ARG A 26 4.430 6.729 -4.330 1.00 1.65 H new ATOM 0 HA ARG A 26 5.414 8.734 -2.593 1.00 2.03 H new ATOM 0 HB2 ARG A 26 4.553 10.205 -4.204 1.00 2.63 H new ATOM 0 HB3 ARG A 26 4.827 8.755 -5.149 1.00 2.63 H new ATOM 0 HG2 ARG A 26 2.409 8.176 -4.980 1.00 2.69 H new ATOM 0 HG3 ARG A 26 2.127 9.609 -4.010 1.00 2.69 H new ATOM 0 HD2 ARG A 26 3.073 10.963 -6.013 1.00 3.39 H new ATOM 0 HD3 ARG A 26 2.940 9.483 -6.942 1.00 3.39 H new ATOM 0 HE ARG A 26 0.609 9.686 -6.983 1.00 4.03 H new ATOM 0 HH11 ARG A 26 1.851 12.096 -4.676 1.00 5.44 H new ATOM 0 HH12 ARG A 26 0.272 12.883 -4.578 1.00 5.44 H new ATOM 0 HH21 ARG A 26 -1.327 10.796 -6.728 1.00 5.92 H new ATOM 0 HH22 ARG A 26 -1.399 12.199 -5.657 1.00 5.92 H new ATOM 386 N GLN A 27 2.581 7.660 -1.649 1.00 1.18 N ATOM 387 CA GLN A 27 1.405 7.812 -0.775 1.00 1.53 C ATOM 388 C GLN A 27 1.625 7.341 0.677 1.00 1.27 C ATOM 389 O GLN A 27 0.777 7.586 1.533 1.00 1.71 O ATOM 390 CB GLN A 27 0.220 7.035 -1.386 1.00 2.46 C ATOM 391 CG GLN A 27 -0.095 7.270 -2.878 1.00 3.47 C ATOM 392 CD GLN A 27 -0.518 8.687 -3.248 1.00 3.71 C ATOM 393 OE1 GLN A 27 -0.136 9.679 -2.645 1.00 3.52 O ATOM 394 NE2 GLN A 27 -1.305 8.846 -4.286 1.00 4.84 N ATOM 0 H GLN A 27 2.701 6.707 -1.992 1.00 1.18 H new ATOM 0 HA GLN A 27 1.202 8.881 -0.719 1.00 1.53 H new ATOM 0 HB2 GLN A 27 0.408 5.971 -1.246 1.00 2.46 H new ATOM 0 HB3 GLN A 27 -0.674 7.279 -0.811 1.00 2.46 H new ATOM 0 HG2 GLN A 27 0.788 7.010 -3.462 1.00 3.47 H new ATOM 0 HG3 GLN A 27 -0.888 6.584 -3.176 1.00 3.47 H new ATOM 0 HE21 GLN A 27 -1.636 8.032 -4.804 1.00 4.84 H new ATOM 0 HE22 GLN A 27 -1.586 9.783 -4.574 1.00 4.84 H new ATOM 403 N PHE A 28 2.731 6.643 0.954 1.00 1.07 N ATOM 404 CA PHE A 28 2.878 5.706 2.081 1.00 1.04 C ATOM 405 C PHE A 28 3.075 6.326 3.477 1.00 1.25 C ATOM 406 O PHE A 28 2.726 5.683 4.465 1.00 2.39 O ATOM 407 CB PHE A 28 4.075 4.815 1.735 1.00 1.01 C ATOM 408 CG PHE A 28 4.448 3.739 2.741 1.00 1.00 C ATOM 409 CD1 PHE A 28 3.647 2.592 2.900 1.00 1.29 C ATOM 410 CD2 PHE A 28 5.637 3.860 3.485 1.00 2.09 C ATOM 411 CE1 PHE A 28 4.046 1.568 3.781 1.00 1.27 C ATOM 412 CE2 PHE A 28 6.021 2.849 4.382 1.00 2.19 C ATOM 413 CZ PHE A 28 5.231 1.697 4.525 1.00 1.17 C ATOM 0 H PHE A 28 3.575 6.714 0.386 1.00 1.07 H new ATOM 0 HA PHE A 28 1.933 5.172 2.180 1.00 1.04 H new ATOM 0 HB2 PHE A 28 3.871 4.330 0.780 1.00 1.01 H new ATOM 0 HB3 PHE A 28 4.944 5.457 1.588 1.00 1.01 H new ATOM 0 HD1 PHE A 28 2.725 2.497 2.345 1.00 1.29 H new ATOM 0 HD2 PHE A 28 6.258 4.736 3.366 1.00 2.09 H new ATOM 0 HE1 PHE A 28 3.439 0.681 3.885 1.00 1.27 H new ATOM 0 HE2 PHE A 28 6.925 2.958 4.962 1.00 2.19 H new ATOM 0 HZ PHE A 28 5.533 0.913 5.204 1.00 1.17 H new ATOM 423 N ARG A 29 3.659 7.532 3.565 1.00 0.92 N ATOM 424 CA ARG A 29 4.095 8.221 4.806 1.00 0.95 C ATOM 425 C ARG A 29 4.792 7.280 5.821 1.00 0.89 C ATOM 426 O ARG A 29 4.146 6.808 6.761 1.00 1.00 O ATOM 427 CB ARG A 29 2.962 9.025 5.472 1.00 1.14 C ATOM 428 CG ARG A 29 2.555 10.307 4.729 1.00 2.06 C ATOM 429 CD ARG A 29 1.835 10.006 3.416 1.00 3.51 C ATOM 430 NE ARG A 29 1.148 11.193 2.877 1.00 4.34 N ATOM 431 CZ ARG A 29 1.215 11.672 1.649 1.00 5.47 C ATOM 432 NH1 ARG A 29 2.029 11.229 0.736 1.00 6.08 N ATOM 433 NH2 ARG A 29 0.436 12.654 1.318 1.00 6.33 N ATOM 0 H ARG A 29 3.853 8.088 2.732 1.00 0.92 H new ATOM 0 HA ARG A 29 4.849 8.936 4.478 1.00 0.95 H new ATOM 0 HB2 ARG A 29 2.086 8.383 5.565 1.00 1.14 H new ATOM 0 HB3 ARG A 29 3.271 9.291 6.483 1.00 1.14 H new ATOM 0 HG2 ARG A 29 1.907 10.906 5.369 1.00 2.06 H new ATOM 0 HG3 ARG A 29 3.443 10.905 4.526 1.00 2.06 H new ATOM 0 HD2 ARG A 29 2.555 9.640 2.684 1.00 3.51 H new ATOM 0 HD3 ARG A 29 1.109 9.209 3.575 1.00 3.51 H new ATOM 0 HE ARG A 29 0.552 11.704 3.528 1.00 4.34 H new ATOM 0 HH11 ARG A 29 2.669 10.464 0.951 1.00 6.08 H new ATOM 0 HH12 ARG A 29 2.028 11.647 -0.195 1.00 6.08 H new ATOM 0 HH21 ARG A 29 -0.214 13.042 2.002 1.00 6.33 H new ATOM 0 HH22 ARG A 29 0.473 13.038 0.374 1.00 6.33 H new ATOM 447 N PRO A 30 6.105 7.010 5.670 1.00 0.90 N ATOM 448 CA PRO A 30 6.876 6.181 6.603 1.00 0.93 C ATOM 449 C PRO A 30 6.701 6.592 8.085 1.00 0.93 C ATOM 450 O PRO A 30 6.636 7.792 8.378 1.00 1.02 O ATOM 451 CB PRO A 30 8.338 6.349 6.177 1.00 1.17 C ATOM 452 CG PRO A 30 8.244 6.637 4.682 1.00 1.31 C ATOM 453 CD PRO A 30 6.962 7.462 4.582 1.00 1.10 C ATOM 0 HA PRO A 30 6.529 5.149 6.555 1.00 0.93 H new ATOM 0 HB2 PRO A 30 8.821 7.166 6.713 1.00 1.17 H new ATOM 0 HB3 PRO A 30 8.920 5.449 6.376 1.00 1.17 H new ATOM 0 HG2 PRO A 30 9.111 7.190 4.320 1.00 1.31 H new ATOM 0 HG3 PRO A 30 8.183 5.720 4.096 1.00 1.31 H new ATOM 0 HD2 PRO A 30 7.176 8.527 4.671 1.00 1.10 H new ATOM 0 HD3 PRO A 30 6.477 7.314 3.617 1.00 1.10 H new ATOM 461 N PRO A 31 6.663 5.644 9.041 1.00 0.91 N ATOM 462 CA PRO A 31 6.901 4.211 8.852 1.00 0.90 C ATOM 463 C PRO A 31 5.733 3.419 8.239 1.00 0.87 C ATOM 464 O PRO A 31 6.008 2.386 7.631 1.00 0.93 O ATOM 465 CB PRO A 31 7.237 3.685 10.252 1.00 0.98 C ATOM 466 CG PRO A 31 6.450 4.610 11.178 1.00 1.00 C ATOM 467 CD PRO A 31 6.586 5.952 10.465 1.00 0.98 C ATOM 0 HA PRO A 31 7.698 4.074 8.121 1.00 0.90 H new ATOM 0 HB2 PRO A 31 6.936 2.645 10.373 1.00 0.98 H new ATOM 0 HB3 PRO A 31 8.307 3.732 10.452 1.00 0.98 H new ATOM 0 HG2 PRO A 31 5.409 4.302 11.275 1.00 1.00 H new ATOM 0 HG3 PRO A 31 6.870 4.636 12.183 1.00 1.00 H new ATOM 0 HD2 PRO A 31 5.733 6.596 10.679 1.00 0.98 H new ATOM 0 HD3 PRO A 31 7.478 6.482 10.798 1.00 0.98 H new ATOM 475 N SER A 32 4.470 3.845 8.397 1.00 0.89 N ATOM 476 CA SER A 32 3.290 3.107 7.903 1.00 1.11 C ATOM 477 C SER A 32 1.987 3.933 7.998 1.00 1.06 C ATOM 478 O SER A 32 1.204 3.776 8.941 1.00 1.63 O ATOM 479 CB SER A 32 3.145 1.809 8.719 1.00 1.43 C ATOM 480 OG SER A 32 2.086 1.010 8.235 1.00 3.04 O ATOM 0 H SER A 32 4.234 4.716 8.873 1.00 0.89 H new ATOM 0 HA SER A 32 3.448 2.889 6.847 1.00 1.11 H new ATOM 0 HB2 SER A 32 4.077 1.245 8.676 1.00 1.43 H new ATOM 0 HB3 SER A 32 2.968 2.054 9.766 1.00 1.43 H new ATOM 0 HG SER A 32 2.409 0.450 7.499 1.00 3.04 H new ATOM 486 N SER A 33 1.704 4.852 7.063 1.00 1.04 N ATOM 487 CA SER A 33 0.421 5.591 7.033 1.00 1.05 C ATOM 488 C SER A 33 -0.007 6.061 5.635 1.00 1.16 C ATOM 489 O SER A 33 -0.113 7.257 5.347 1.00 2.05 O ATOM 490 CB SER A 33 0.437 6.786 7.982 1.00 1.23 C ATOM 491 OG SER A 33 0.565 6.375 9.333 1.00 1.49 O ATOM 0 H SER A 33 2.346 5.106 6.312 1.00 1.04 H new ATOM 0 HA SER A 33 -0.318 4.862 7.364 1.00 1.05 H new ATOM 0 HB2 SER A 33 1.263 7.447 7.722 1.00 1.23 H new ATOM 0 HB3 SER A 33 -0.481 7.361 7.861 1.00 1.23 H new ATOM 0 HG SER A 33 0.737 5.411 9.367 1.00 1.49 H new ATOM 497 N CYS A 34 -0.332 5.087 4.790 1.00 0.73 N ATOM 498 CA CYS A 34 -0.802 5.302 3.418 1.00 0.60 C ATOM 499 C CYS A 34 -2.083 6.147 3.385 1.00 0.70 C ATOM 500 O CYS A 34 -3.023 5.876 4.134 1.00 1.05 O ATOM 501 CB CYS A 34 -1.008 3.953 2.718 1.00 0.61 C ATOM 502 SG CYS A 34 -1.793 4.225 1.119 1.00 0.57 S ATOM 0 H CYS A 34 -0.276 4.101 5.043 1.00 0.73 H new ATOM 0 HA CYS A 34 -0.038 5.862 2.879 1.00 0.60 H new ATOM 0 HB2 CYS A 34 -0.050 3.449 2.585 1.00 0.61 H new ATOM 0 HB3 CYS A 34 -1.628 3.302 3.334 1.00 0.61 H new ATOM 0 HG CYS A 34 -2.064 3.079 0.568 1.00 0.57 H new ATOM 507 N ILE A 35 -2.149 7.147 2.501 1.00 0.72 N ATOM 508 CA ILE A 35 -3.361 7.968 2.315 1.00 0.92 C ATOM 509 C ILE A 35 -4.424 7.302 1.418 1.00 0.86 C ATOM 510 O ILE A 35 -5.541 7.816 1.303 1.00 1.10 O ATOM 511 CB ILE A 35 -3.023 9.425 1.914 1.00 1.26 C ATOM 512 CG1 ILE A 35 -2.248 9.625 0.595 1.00 2.01 C ATOM 513 CG2 ILE A 35 -2.240 10.101 3.050 1.00 2.10 C ATOM 514 CD1 ILE A 35 -3.023 9.199 -0.656 1.00 3.53 C ATOM 0 H ILE A 35 -1.373 7.413 1.895 1.00 0.72 H new ATOM 0 HA ILE A 35 -3.840 8.033 3.292 1.00 0.92 H new ATOM 0 HB ILE A 35 -3.997 9.881 1.738 1.00 1.26 H new ATOM 0 HG12 ILE A 35 -1.977 10.677 0.501 1.00 2.01 H new ATOM 0 HG13 ILE A 35 -1.318 9.059 0.643 1.00 2.01 H new ATOM 0 HG21 ILE A 35 -2.002 11.127 2.768 1.00 2.10 H new ATOM 0 HG22 ILE A 35 -2.845 10.105 3.957 1.00 2.10 H new ATOM 0 HG23 ILE A 35 -1.317 9.551 3.233 1.00 2.10 H new ATOM 0 HD11 ILE A 35 -2.410 9.371 -1.540 1.00 3.53 H new ATOM 0 HD12 ILE A 35 -3.271 8.140 -0.587 1.00 3.53 H new ATOM 0 HD13 ILE A 35 -3.941 9.782 -0.732 1.00 3.53 H new ATOM 526 N THR A 36 -4.122 6.145 0.817 1.00 0.76 N ATOM 527 CA THR A 36 -5.042 5.384 -0.049 1.00 0.99 C ATOM 528 C THR A 36 -5.856 4.348 0.733 1.00 0.88 C ATOM 529 O THR A 36 -7.000 4.093 0.356 1.00 1.21 O ATOM 530 CB THR A 36 -4.263 4.707 -1.193 1.00 1.22 C ATOM 531 OG1 THR A 36 -3.604 5.691 -1.959 1.00 1.44 O ATOM 532 CG2 THR A 36 -5.125 3.923 -2.182 1.00 1.73 C ATOM 0 H THR A 36 -3.211 5.698 0.919 1.00 0.76 H new ATOM 0 HA THR A 36 -5.752 6.096 -0.470 1.00 0.99 H new ATOM 0 HB THR A 36 -3.590 4.010 -0.693 1.00 1.22 H new ATOM 0 HG1 THR A 36 -3.107 5.261 -2.686 1.00 1.44 H new ATOM 0 HG21 THR A 36 -4.489 3.483 -2.950 1.00 1.73 H new ATOM 0 HG22 THR A 36 -5.656 3.131 -1.654 1.00 1.73 H new ATOM 0 HG23 THR A 36 -5.846 4.595 -2.649 1.00 1.73 H new ATOM 540 N VAL A 37 -5.312 3.773 1.814 1.00 0.59 N ATOM 541 CA VAL A 37 -5.883 2.613 2.534 1.00 0.59 C ATOM 542 C VAL A 37 -5.801 2.759 4.064 1.00 0.64 C ATOM 543 O VAL A 37 -5.015 3.552 4.580 1.00 0.68 O ATOM 544 CB VAL A 37 -5.205 1.319 2.021 1.00 0.64 C ATOM 545 CG1 VAL A 37 -3.735 1.192 2.433 1.00 1.94 C ATOM 546 CG2 VAL A 37 -5.937 0.039 2.432 1.00 2.19 C ATOM 0 H VAL A 37 -4.441 4.106 2.227 1.00 0.59 H new ATOM 0 HA VAL A 37 -6.950 2.561 2.320 1.00 0.59 H new ATOM 0 HB VAL A 37 -5.259 1.423 0.937 1.00 0.64 H new ATOM 0 HG11 VAL A 37 -3.326 0.262 2.039 1.00 1.94 H new ATOM 0 HG12 VAL A 37 -3.171 2.035 2.034 1.00 1.94 H new ATOM 0 HG13 VAL A 37 -3.661 1.189 3.520 1.00 1.94 H new ATOM 0 HG21 VAL A 37 -5.405 -0.827 2.038 1.00 2.19 H new ATOM 0 HG22 VAL A 37 -5.977 -0.024 3.519 1.00 2.19 H new ATOM 0 HG23 VAL A 37 -6.951 0.055 2.032 1.00 2.19 H new ATOM 556 N GLU A 38 -6.636 2.023 4.803 1.00 0.75 N ATOM 557 CA GLU A 38 -6.610 1.919 6.273 1.00 0.89 C ATOM 558 C GLU A 38 -5.244 1.508 6.866 1.00 0.82 C ATOM 559 O GLU A 38 -4.425 0.847 6.225 1.00 0.87 O ATOM 560 CB GLU A 38 -7.674 0.906 6.739 1.00 1.09 C ATOM 561 CG GLU A 38 -9.120 1.417 6.703 1.00 2.39 C ATOM 562 CD GLU A 38 -9.477 2.348 7.866 1.00 3.64 C ATOM 563 OE1 GLU A 38 -10.585 2.208 8.445 1.00 4.37 O ATOM 564 OE2 GLU A 38 -8.684 3.259 8.197 1.00 4.66 O ATOM 0 H GLU A 38 -7.377 1.461 4.383 1.00 0.75 H new ATOM 0 HA GLU A 38 -6.818 2.924 6.640 1.00 0.89 H new ATOM 0 HB2 GLU A 38 -7.604 0.016 6.114 1.00 1.09 H new ATOM 0 HB3 GLU A 38 -7.439 0.599 7.758 1.00 1.09 H new ATOM 0 HG2 GLU A 38 -9.286 1.945 5.764 1.00 2.39 H new ATOM 0 HG3 GLU A 38 -9.797 0.563 6.713 1.00 2.39 H new ATOM 571 N SER A 39 -5.029 1.864 8.136 1.00 0.88 N ATOM 572 CA SER A 39 -3.759 1.695 8.871 1.00 1.00 C ATOM 573 C SER A 39 -3.789 0.492 9.832 1.00 1.27 C ATOM 574 O SER A 39 -4.817 0.282 10.491 1.00 1.62 O ATOM 575 CB SER A 39 -3.453 2.987 9.630 1.00 1.80 C ATOM 576 OG SER A 39 -2.290 2.912 10.432 1.00 2.74 O ATOM 0 H SER A 39 -5.757 2.294 8.707 1.00 0.88 H new ATOM 0 HA SER A 39 -2.970 1.488 8.148 1.00 1.00 H new ATOM 0 HB2 SER A 39 -3.338 3.801 8.914 1.00 1.80 H new ATOM 0 HB3 SER A 39 -4.305 3.237 10.263 1.00 1.80 H new ATOM 0 HG SER A 39 -2.151 3.769 10.887 1.00 2.74 H new ATOM 582 N PRO A 40 -2.697 -0.288 9.983 1.00 1.52 N ATOM 583 CA PRO A 40 -1.384 -0.145 9.336 1.00 1.38 C ATOM 584 C PRO A 40 -1.340 -0.673 7.889 1.00 1.25 C ATOM 585 O PRO A 40 -2.281 -1.298 7.401 1.00 1.59 O ATOM 586 CB PRO A 40 -0.427 -0.927 10.245 1.00 1.85 C ATOM 587 CG PRO A 40 -1.303 -2.069 10.755 1.00 2.57 C ATOM 588 CD PRO A 40 -2.652 -1.381 10.949 1.00 2.21 C ATOM 0 HA PRO A 40 -1.118 0.907 9.233 1.00 1.38 H new ATOM 0 HB2 PRO A 40 0.440 -1.296 9.697 1.00 1.85 H new ATOM 0 HB3 PRO A 40 -0.050 -0.311 11.061 1.00 1.85 H new ATOM 0 HG2 PRO A 40 -1.363 -2.887 10.037 1.00 2.57 H new ATOM 0 HG3 PRO A 40 -0.923 -2.489 11.686 1.00 2.57 H new ATOM 0 HD2 PRO A 40 -3.472 -2.080 10.784 1.00 2.21 H new ATOM 0 HD3 PRO A 40 -2.754 -1.005 11.967 1.00 2.21 H new ATOM 596 N ILE A 41 -0.211 -0.434 7.221 1.00 1.11 N ATOM 597 CA ILE A 41 0.140 -0.903 5.871 1.00 1.14 C ATOM 598 C ILE A 41 1.572 -1.483 5.864 1.00 1.20 C ATOM 599 O ILE A 41 2.498 -0.864 6.392 1.00 1.29 O ATOM 600 CB ILE A 41 -0.070 0.241 4.841 1.00 1.10 C ATOM 601 CG1 ILE A 41 0.342 -0.128 3.398 1.00 2.10 C ATOM 602 CG2 ILE A 41 0.647 1.548 5.242 1.00 1.54 C ATOM 603 CD1 ILE A 41 -0.462 -1.290 2.809 1.00 2.92 C ATOM 0 H ILE A 41 0.534 0.129 7.631 1.00 1.11 H new ATOM 0 HA ILE A 41 -0.522 -1.716 5.572 1.00 1.14 H new ATOM 0 HB ILE A 41 -1.148 0.401 4.855 1.00 1.10 H new ATOM 0 HG12 ILE A 41 0.221 0.747 2.760 1.00 2.10 H new ATOM 0 HG13 ILE A 41 1.401 -0.387 3.386 1.00 2.10 H new ATOM 0 HG21 ILE A 41 0.464 2.310 4.485 1.00 1.54 H new ATOM 0 HG22 ILE A 41 0.265 1.892 6.203 1.00 1.54 H new ATOM 0 HG23 ILE A 41 1.719 1.365 5.322 1.00 1.54 H new ATOM 0 HD11 ILE A 41 -0.118 -1.493 1.795 1.00 2.92 H new ATOM 0 HD12 ILE A 41 -0.321 -2.179 3.424 1.00 2.92 H new ATOM 0 HD13 ILE A 41 -1.520 -1.027 2.788 1.00 2.92 H new ATOM 615 N SER A 42 1.757 -2.675 5.287 1.00 1.25 N ATOM 616 CA SER A 42 3.060 -3.361 5.204 1.00 1.35 C ATOM 617 C SER A 42 4.067 -2.660 4.274 1.00 1.08 C ATOM 618 O SER A 42 3.689 -1.966 3.331 1.00 1.11 O ATOM 619 CB SER A 42 2.851 -4.808 4.738 1.00 1.72 C ATOM 620 OG SER A 42 4.057 -5.549 4.830 1.00 2.39 O ATOM 0 H SER A 42 0.997 -3.202 4.857 1.00 1.25 H new ATOM 0 HA SER A 42 3.490 -3.334 6.205 1.00 1.35 H new ATOM 0 HB2 SER A 42 2.081 -5.282 5.346 1.00 1.72 H new ATOM 0 HB3 SER A 42 2.493 -4.815 3.708 1.00 1.72 H new ATOM 0 HG SER A 42 3.900 -6.468 4.530 1.00 2.39 H new ATOM 626 N GLU A 43 5.366 -2.903 4.483 1.00 1.24 N ATOM 627 CA GLU A 43 6.458 -2.406 3.635 1.00 1.36 C ATOM 628 C GLU A 43 6.353 -2.817 2.154 1.00 1.00 C ATOM 629 O GLU A 43 6.861 -2.095 1.299 1.00 0.97 O ATOM 630 CB GLU A 43 7.815 -2.867 4.213 1.00 2.11 C ATOM 631 CG GLU A 43 7.995 -4.392 4.259 1.00 2.41 C ATOM 632 CD GLU A 43 9.387 -4.823 4.739 1.00 3.11 C ATOM 633 OE1 GLU A 43 10.183 -5.343 3.916 1.00 3.81 O ATOM 634 OE2 GLU A 43 9.680 -4.706 5.955 1.00 3.95 O ATOM 0 H GLU A 43 5.696 -3.466 5.267 1.00 1.24 H new ATOM 0 HA GLU A 43 6.378 -1.319 3.647 1.00 1.36 H new ATOM 0 HB2 GLU A 43 8.617 -2.436 3.614 1.00 2.11 H new ATOM 0 HB3 GLU A 43 7.921 -2.469 5.222 1.00 2.11 H new ATOM 0 HG2 GLU A 43 7.241 -4.820 4.920 1.00 2.41 H new ATOM 0 HG3 GLU A 43 7.818 -4.802 3.265 1.00 2.41 H new ATOM 641 N ASN A 44 5.721 -3.951 1.827 1.00 1.04 N ATOM 642 CA ASN A 44 5.646 -4.514 0.484 1.00 1.12 C ATOM 643 C ASN A 44 4.365 -4.047 -0.241 1.00 1.44 C ATOM 644 O ASN A 44 4.438 -3.187 -1.119 1.00 2.85 O ATOM 645 CB ASN A 44 5.796 -6.043 0.636 1.00 1.40 C ATOM 646 CG ASN A 44 7.157 -6.605 0.303 1.00 2.61 C ATOM 647 OD1 ASN A 44 8.143 -5.927 0.049 1.00 4.15 O ATOM 648 ND2 ASN A 44 7.218 -7.906 0.236 1.00 3.16 N ATOM 0 H ASN A 44 5.232 -4.518 2.520 1.00 1.04 H new ATOM 0 HA ASN A 44 6.448 -4.159 -0.163 1.00 1.12 H new ATOM 0 HB2 ASN A 44 5.554 -6.313 1.664 1.00 1.40 H new ATOM 0 HB3 ASN A 44 5.057 -6.527 -0.003 1.00 1.40 H new ATOM 0 HD21 ASN A 44 8.091 -8.363 -0.029 1.00 3.16 H new ATOM 0 HD22 ASN A 44 6.393 -8.467 0.449 1.00 3.16 H new ATOM 655 N GLY A 45 3.200 -4.562 0.158 1.00 0.94 N ATOM 656 CA GLY A 45 1.873 -4.077 -0.236 1.00 1.04 C ATOM 657 C GLY A 45 1.599 -4.063 -1.741 1.00 1.07 C ATOM 658 O GLY A 45 1.539 -5.125 -2.358 1.00 1.72 O ATOM 0 H GLY A 45 3.152 -5.361 0.790 1.00 0.94 H new ATOM 0 HA2 GLY A 45 1.119 -4.699 0.247 1.00 1.04 H new ATOM 0 HA3 GLY A 45 1.746 -3.065 0.149 1.00 1.04 H new ATOM 662 N TRP A 46 1.447 -2.858 -2.306 1.00 0.91 N ATOM 663 CA TRP A 46 0.734 -2.533 -3.555 1.00 0.85 C ATOM 664 C TRP A 46 -0.797 -2.526 -3.417 1.00 0.75 C ATOM 665 O TRP A 46 -1.400 -3.404 -2.796 1.00 0.82 O ATOM 666 CB TRP A 46 1.191 -3.387 -4.752 1.00 0.95 C ATOM 667 CG TRP A 46 0.622 -3.002 -6.085 1.00 1.14 C ATOM 668 CD1 TRP A 46 1.178 -2.116 -6.934 1.00 1.47 C ATOM 669 CD2 TRP A 46 -0.607 -3.457 -6.741 1.00 1.20 C ATOM 670 NE1 TRP A 46 0.420 -2.022 -8.084 1.00 1.63 N ATOM 671 CE2 TRP A 46 -0.680 -2.851 -8.031 1.00 1.50 C ATOM 672 CE3 TRP A 46 -1.684 -4.292 -6.372 1.00 1.25 C ATOM 673 CZ2 TRP A 46 -1.727 -3.113 -8.928 1.00 1.70 C ATOM 674 CZ3 TRP A 46 -2.756 -4.542 -7.251 1.00 1.56 C ATOM 675 CH2 TRP A 46 -2.771 -3.968 -8.535 1.00 1.71 C ATOM 0 H TRP A 46 1.846 -2.024 -1.875 1.00 0.91 H new ATOM 0 HA TRP A 46 1.022 -1.504 -3.768 1.00 0.85 H new ATOM 0 HB2 TRP A 46 2.278 -3.338 -4.815 1.00 0.95 H new ATOM 0 HB3 TRP A 46 0.929 -4.426 -4.553 1.00 0.95 H new ATOM 0 HD1 TRP A 46 2.084 -1.560 -6.743 1.00 1.47 H new ATOM 0 HE1 TRP A 46 0.645 -1.416 -8.873 1.00 1.63 H new ATOM 0 HE3 TRP A 46 -1.686 -4.749 -5.394 1.00 1.25 H new ATOM 0 HZ2 TRP A 46 -1.730 -2.663 -9.910 1.00 1.70 H new ATOM 0 HZ3 TRP A 46 -3.571 -5.178 -6.937 1.00 1.56 H new ATOM 0 HH2 TRP A 46 -3.581 -4.183 -9.216 1.00 1.71 H new ATOM 686 N CYS A 47 -1.420 -1.539 -4.069 1.00 0.81 N ATOM 687 CA CYS A 47 -2.865 -1.351 -4.195 1.00 0.75 C ATOM 688 C CYS A 47 -3.304 -1.261 -5.664 1.00 0.94 C ATOM 689 O CYS A 47 -2.526 -0.872 -6.545 1.00 1.26 O ATOM 690 CB CYS A 47 -3.244 -0.069 -3.443 1.00 0.74 C ATOM 691 SG CYS A 47 -2.500 1.419 -4.159 1.00 0.84 S ATOM 0 H CYS A 47 -0.896 -0.808 -4.550 1.00 0.81 H new ATOM 0 HA CYS A 47 -3.377 -2.213 -3.767 1.00 0.75 H new ATOM 0 HB2 CYS A 47 -4.329 0.038 -3.443 1.00 0.74 H new ATOM 0 HB3 CYS A 47 -2.932 -0.159 -2.402 1.00 0.74 H new ATOM 0 HG CYS A 47 -2.373 1.266 -5.444 1.00 0.84 H new ATOM 696 N ARG A 48 -4.597 -1.504 -5.915 1.00 1.21 N ATOM 697 CA ARG A 48 -5.257 -1.366 -7.230 1.00 1.57 C ATOM 698 C ARG A 48 -5.378 0.088 -7.734 1.00 1.76 C ATOM 699 O ARG A 48 -5.990 0.300 -8.786 1.00 2.14 O ATOM 700 CB ARG A 48 -6.625 -2.090 -7.206 1.00 1.84 C ATOM 701 CG ARG A 48 -6.513 -3.608 -7.437 1.00 2.05 C ATOM 702 CD ARG A 48 -7.906 -4.260 -7.491 1.00 2.82 C ATOM 703 NE ARG A 48 -7.848 -5.644 -8.003 1.00 3.54 N ATOM 704 CZ ARG A 48 -8.871 -6.393 -8.378 1.00 4.29 C ATOM 705 NH1 ARG A 48 -10.113 -6.018 -8.240 1.00 4.67 N ATOM 706 NH2 ARG A 48 -8.640 -7.549 -8.924 1.00 5.20 N ATOM 0 H ARG A 48 -5.239 -1.813 -5.186 1.00 1.21 H new ATOM 0 HA ARG A 48 -4.606 -1.847 -7.961 1.00 1.57 H new ATOM 0 HB2 ARG A 48 -7.107 -1.910 -6.245 1.00 1.84 H new ATOM 0 HB3 ARG A 48 -7.270 -1.659 -7.972 1.00 1.84 H new ATOM 0 HG2 ARG A 48 -5.981 -3.800 -8.369 1.00 2.05 H new ATOM 0 HG3 ARG A 48 -5.927 -4.059 -6.637 1.00 2.05 H new ATOM 0 HD2 ARG A 48 -8.345 -4.260 -6.493 1.00 2.82 H new ATOM 0 HD3 ARG A 48 -8.561 -3.665 -8.128 1.00 2.82 H new ATOM 0 HE ARG A 48 -6.922 -6.066 -8.075 1.00 3.54 H new ATOM 0 HH11 ARG A 48 -10.329 -5.111 -7.827 1.00 4.67 H new ATOM 0 HH12 ARG A 48 -10.868 -6.632 -8.545 1.00 4.67 H new ATOM 0 HH21 ARG A 48 -7.680 -7.867 -9.058 1.00 5.20 H new ATOM 0 HH22 ARG A 48 -9.418 -8.139 -9.219 1.00 5.20 H new ATOM 720 N LEU A 49 -4.804 1.082 -7.049 1.00 1.68 N ATOM 721 CA LEU A 49 -4.737 2.477 -7.502 1.00 2.01 C ATOM 722 C LEU A 49 -3.331 2.825 -8.020 1.00 2.05 C ATOM 723 O LEU A 49 -2.347 2.682 -7.296 1.00 2.74 O ATOM 724 CB LEU A 49 -5.178 3.400 -6.350 1.00 2.81 C ATOM 725 CG LEU A 49 -5.193 4.900 -6.711 1.00 3.60 C ATOM 726 CD1 LEU A 49 -6.216 5.230 -7.801 1.00 4.69 C ATOM 727 CD2 LEU A 49 -5.534 5.720 -5.470 1.00 4.77 C ATOM 0 H LEU A 49 -4.362 0.936 -6.141 1.00 1.68 H new ATOM 0 HA LEU A 49 -5.416 2.623 -8.342 1.00 2.01 H new ATOM 0 HB2 LEU A 49 -6.176 3.106 -6.026 1.00 2.81 H new ATOM 0 HB3 LEU A 49 -4.510 3.249 -5.502 1.00 2.81 H new ATOM 0 HG LEU A 49 -4.201 5.147 -7.088 1.00 3.60 H new ATOM 0 HD11 LEU A 49 -6.186 6.298 -8.017 1.00 4.69 H new ATOM 0 HD12 LEU A 49 -5.978 4.670 -8.705 1.00 4.69 H new ATOM 0 HD13 LEU A 49 -7.214 4.958 -7.458 1.00 4.69 H new ATOM 0 HD21 LEU A 49 -5.544 6.780 -5.726 1.00 4.77 H new ATOM 0 HD22 LEU A 49 -6.516 5.427 -5.099 1.00 4.77 H new ATOM 0 HD23 LEU A 49 -4.786 5.540 -4.698 1.00 4.77 H new