USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=15 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 Set 1.1: A 42 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 44 ASN : amide:sc= -0.0768 K(o=-0.077,f=-1.8) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 1.23 (180deg=1.23) USER MOD Single : A 6 SER OG : rot 180:sc= 0.32 USER MOD Single : A 7 HIS : no HD1:sc= -0.0241 X(o=-0.024,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot -6:sc= 0.645 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.752 F(o=-3.1!,f=-0.75) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.929 K(o=0.93,f=-1.9) USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.01) USER MOD Single : A 22 CYS SG : rot -150:sc= -0.453 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot -141:sc= 0.532! USER MOD Single : A 27 GLN : amide:sc= -0.13 K(o=-0.13,f=-0.72) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.256 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 47 CYS SG : rot -160:sc= -0.0993 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -10.461 3.957 6.949 1.00 2.90 N ATOM 56 CA LYS A 4 -10.314 4.129 5.488 1.00 2.02 C ATOM 57 C LYS A 4 -10.640 2.858 4.692 1.00 1.83 C ATOM 58 O LYS A 4 -10.985 1.828 5.270 1.00 2.27 O ATOM 59 CB LYS A 4 -8.915 4.694 5.190 1.00 1.29 C ATOM 60 CG LYS A 4 -8.790 6.077 5.848 1.00 1.58 C ATOM 61 CD LYS A 4 -8.025 7.114 5.019 1.00 1.80 C ATOM 62 CE LYS A 4 -8.964 7.695 3.955 1.00 2.97 C ATOM 63 NZ LYS A 4 -8.284 8.676 3.087 1.00 4.10 N ATOM 0 HA LYS A 4 -11.058 4.848 5.145 1.00 2.02 H new ATOM 0 HB2 LYS A 4 -8.147 4.022 5.574 1.00 1.29 H new ATOM 0 HB3 LYS A 4 -8.761 4.773 4.114 1.00 1.29 H new ATOM 0 HG2 LYS A 4 -9.790 6.460 6.050 1.00 1.58 H new ATOM 0 HG3 LYS A 4 -8.292 5.963 6.811 1.00 1.58 H new ATOM 0 HD2 LYS A 4 -7.650 7.909 5.664 1.00 1.80 H new ATOM 0 HD3 LYS A 4 -7.159 6.652 4.545 1.00 1.80 H new ATOM 0 HE2 LYS A 4 -9.362 6.886 3.343 1.00 2.97 H new ATOM 0 HE3 LYS A 4 -9.813 8.172 4.444 1.00 2.97 H new ATOM 0 HZ1 LYS A 4 -8.957 9.042 2.383 1.00 4.10 H new ATOM 0 HZ2 LYS A 4 -7.926 9.462 3.666 1.00 4.10 H new ATOM 0 HZ3 LYS A 4 -7.489 8.216 2.599 1.00 4.10 H new ATOM 77 N ALA A 5 -10.562 2.948 3.365 1.00 1.41 N ATOM 78 CA ALA A 5 -10.974 1.865 2.462 1.00 1.22 C ATOM 79 C ALA A 5 -10.216 0.550 2.743 1.00 0.93 C ATOM 80 O ALA A 5 -9.010 0.565 2.998 1.00 0.85 O ATOM 81 CB ALA A 5 -10.794 2.327 1.011 1.00 1.32 C ATOM 0 H ALA A 5 -10.211 3.774 2.881 1.00 1.41 H new ATOM 0 HA ALA A 5 -12.027 1.644 2.639 1.00 1.22 H new ATOM 0 HB1 ALA A 5 -11.098 1.528 0.334 1.00 1.32 H new ATOM 0 HB2 ALA A 5 -11.409 3.209 0.831 1.00 1.32 H new ATOM 0 HB3 ALA A 5 -9.747 2.573 0.835 1.00 1.32 H new ATOM 87 N SER A 6 -10.920 -0.587 2.725 1.00 0.97 N ATOM 88 CA SER A 6 -10.367 -1.872 3.172 1.00 0.93 C ATOM 89 C SER A 6 -9.211 -2.397 2.314 1.00 0.78 C ATOM 90 O SER A 6 -9.051 -2.023 1.147 1.00 0.78 O ATOM 91 CB SER A 6 -11.459 -2.946 3.290 1.00 1.16 C ATOM 92 OG SER A 6 -11.910 -3.383 2.022 1.00 1.20 O ATOM 0 H SER A 6 -11.886 -0.644 2.402 1.00 0.97 H new ATOM 0 HA SER A 6 -9.950 -1.663 4.157 1.00 0.93 H new ATOM 0 HB2 SER A 6 -11.072 -3.797 3.850 1.00 1.16 H new ATOM 0 HB3 SER A 6 -12.300 -2.547 3.857 1.00 1.16 H new ATOM 0 HG SER A 6 -12.602 -4.067 2.139 1.00 1.20 H new ATOM 98 N HIS A 7 -8.431 -3.325 2.887 1.00 0.80 N ATOM 99 CA HIS A 7 -7.449 -4.141 2.137 1.00 0.83 C ATOM 100 C HIS A 7 -7.967 -4.637 0.771 1.00 0.89 C ATOM 101 O HIS A 7 -7.278 -4.472 -0.238 1.00 1.07 O ATOM 102 CB HIS A 7 -6.967 -5.342 2.984 1.00 1.11 C ATOM 103 CG HIS A 7 -5.853 -5.058 3.969 1.00 1.74 C ATOM 104 ND1 HIS A 7 -5.011 -6.022 4.546 1.00 2.85 N ATOM 105 CD2 HIS A 7 -5.476 -3.828 4.417 1.00 1.95 C ATOM 106 CE1 HIS A 7 -4.151 -5.340 5.323 1.00 3.45 C ATOM 107 NE2 HIS A 7 -4.418 -4.027 5.270 1.00 2.92 N ATOM 0 H HIS A 7 -8.459 -3.536 3.885 1.00 0.80 H new ATOM 0 HA HIS A 7 -6.611 -3.474 1.931 1.00 0.83 H new ATOM 0 HB2 HIS A 7 -7.820 -5.737 3.535 1.00 1.11 H new ATOM 0 HB3 HIS A 7 -6.634 -6.128 2.306 1.00 1.11 H new ATOM 0 HD2 HIS A 7 -5.922 -2.881 4.153 1.00 1.95 H new ATOM 0 HE1 HIS A 7 -3.359 -5.786 5.906 1.00 3.45 H new ATOM 0 HE2 HIS A 7 -3.919 -3.297 5.779 1.00 2.92 H new ATOM 115 N LYS A 8 -9.184 -5.185 0.715 1.00 1.10 N ATOM 116 CA LYS A 8 -9.854 -5.608 -0.530 1.00 1.36 C ATOM 117 C LYS A 8 -10.233 -4.422 -1.418 1.00 1.27 C ATOM 118 O LYS A 8 -9.854 -4.391 -2.588 1.00 1.46 O ATOM 119 CB LYS A 8 -11.069 -6.472 -0.182 1.00 1.74 C ATOM 120 CG LYS A 8 -11.873 -6.936 -1.402 1.00 2.80 C ATOM 121 CD LYS A 8 -11.145 -7.907 -2.348 1.00 3.35 C ATOM 122 CE LYS A 8 -12.125 -8.453 -3.401 1.00 4.84 C ATOM 123 NZ LYS A 8 -11.447 -9.299 -4.414 1.00 5.99 N ATOM 0 H LYS A 8 -9.748 -5.353 1.548 1.00 1.10 H new ATOM 0 HA LYS A 8 -9.153 -6.202 -1.115 1.00 1.36 H new ATOM 0 HB2 LYS A 8 -10.732 -7.348 0.373 1.00 1.74 H new ATOM 0 HB3 LYS A 8 -11.726 -5.908 0.480 1.00 1.74 H new ATOM 0 HG2 LYS A 8 -12.787 -7.415 -1.051 1.00 2.80 H new ATOM 0 HG3 LYS A 8 -12.173 -6.057 -1.973 1.00 2.80 H new ATOM 0 HD2 LYS A 8 -10.318 -7.396 -2.840 1.00 3.35 H new ATOM 0 HD3 LYS A 8 -10.716 -8.731 -1.777 1.00 3.35 H new ATOM 0 HE2 LYS A 8 -12.901 -9.036 -2.905 1.00 4.84 H new ATOM 0 HE3 LYS A 8 -12.621 -7.620 -3.899 1.00 4.84 H new ATOM 0 HZ1 LYS A 8 -12.146 -9.644 -5.102 1.00 5.99 H new ATOM 0 HZ2 LYS A 8 -10.724 -8.738 -4.907 1.00 5.99 H new ATOM 0 HZ3 LYS A 8 -10.995 -10.109 -3.944 1.00 5.99 H new ATOM 137 N ASP A 9 -10.981 -3.460 -0.883 1.00 1.13 N ATOM 138 CA ASP A 9 -11.527 -2.303 -1.618 1.00 1.19 C ATOM 139 C ASP A 9 -10.442 -1.495 -2.357 1.00 1.22 C ATOM 140 O ASP A 9 -10.593 -1.163 -3.534 1.00 1.45 O ATOM 141 CB ASP A 9 -12.286 -1.408 -0.626 1.00 1.20 C ATOM 142 CG ASP A 9 -13.362 -0.508 -1.239 1.00 1.64 C ATOM 143 OD1 ASP A 9 -13.572 -0.516 -2.471 1.00 2.61 O ATOM 144 OD2 ASP A 9 -14.062 0.194 -0.470 1.00 2.62 O ATOM 0 H ASP A 9 -11.236 -3.457 0.104 1.00 1.13 H new ATOM 0 HA ASP A 9 -12.200 -2.677 -2.389 1.00 1.19 H new ATOM 0 HB2 ASP A 9 -12.754 -2.044 0.125 1.00 1.20 H new ATOM 0 HB3 ASP A 9 -11.564 -0.779 -0.106 1.00 1.20 H new ATOM 149 N ALA A 10 -9.301 -1.259 -1.706 1.00 1.09 N ATOM 150 CA ALA A 10 -8.157 -0.546 -2.288 1.00 1.28 C ATOM 151 C ALA A 10 -7.192 -1.426 -3.124 1.00 1.47 C ATOM 152 O ALA A 10 -6.206 -0.918 -3.676 1.00 1.69 O ATOM 153 CB ALA A 10 -7.437 0.184 -1.153 1.00 1.32 C ATOM 0 H ALA A 10 -9.141 -1.562 -0.745 1.00 1.09 H new ATOM 0 HA ALA A 10 -8.542 0.160 -3.023 1.00 1.28 H new ATOM 0 HB1 ALA A 10 -6.580 0.725 -1.554 1.00 1.32 H new ATOM 0 HB2 ALA A 10 -8.122 0.888 -0.681 1.00 1.32 H new ATOM 0 HB3 ALA A 10 -7.095 -0.540 -0.414 1.00 1.32 H new ATOM 159 N GLY A 11 -7.445 -2.737 -3.220 1.00 1.49 N ATOM 160 CA GLY A 11 -6.638 -3.689 -3.996 1.00 1.76 C ATOM 161 C GLY A 11 -5.279 -4.052 -3.378 1.00 1.72 C ATOM 162 O GLY A 11 -4.363 -4.432 -4.108 1.00 1.88 O ATOM 0 H GLY A 11 -8.236 -3.177 -2.749 1.00 1.49 H new ATOM 0 HA2 GLY A 11 -7.214 -4.605 -4.130 1.00 1.76 H new ATOM 0 HA3 GLY A 11 -6.468 -3.272 -4.988 1.00 1.76 H new ATOM 166 N TYR A 12 -5.133 -3.908 -2.058 1.00 1.58 N ATOM 167 CA TYR A 12 -3.905 -4.179 -1.300 1.00 1.58 C ATOM 168 C TYR A 12 -3.617 -5.688 -1.181 1.00 1.64 C ATOM 169 O TYR A 12 -4.538 -6.508 -1.213 1.00 1.72 O ATOM 170 CB TYR A 12 -4.040 -3.521 0.081 1.00 1.76 C ATOM 171 CG TYR A 12 -2.775 -3.547 0.911 1.00 2.13 C ATOM 172 CD1 TYR A 12 -1.762 -2.605 0.657 1.00 3.42 C ATOM 173 CD2 TYR A 12 -2.609 -4.508 1.929 1.00 2.14 C ATOM 174 CE1 TYR A 12 -0.580 -2.625 1.417 1.00 3.89 C ATOM 175 CE2 TYR A 12 -1.418 -4.536 2.680 1.00 2.53 C ATOM 176 CZ TYR A 12 -0.398 -3.600 2.418 1.00 3.12 C ATOM 177 OH TYR A 12 0.752 -3.635 3.140 1.00 3.65 O ATOM 0 H TYR A 12 -5.897 -3.587 -1.463 1.00 1.58 H new ATOM 0 HA TYR A 12 -3.053 -3.756 -1.832 1.00 1.58 H new ATOM 0 HB2 TYR A 12 -4.352 -2.485 -0.052 1.00 1.76 H new ATOM 0 HB3 TYR A 12 -4.833 -4.024 0.634 1.00 1.76 H new ATOM 0 HD1 TYR A 12 -1.892 -1.867 -0.121 1.00 3.42 H new ATOM 0 HD2 TYR A 12 -3.394 -5.221 2.133 1.00 2.14 H new ATOM 0 HE1 TYR A 12 0.191 -1.891 1.233 1.00 3.89 H new ATOM 0 HE2 TYR A 12 -1.287 -5.275 3.457 1.00 2.53 H new ATOM 0 HH TYR A 12 1.388 -2.985 2.774 1.00 3.65 H new ATOM 187 N GLN A 13 -2.346 -6.073 -1.026 1.00 1.74 N ATOM 188 CA GLN A 13 -1.871 -7.454 -1.222 1.00 1.79 C ATOM 189 C GLN A 13 -0.758 -7.893 -0.255 1.00 1.91 C ATOM 190 O GLN A 13 -0.091 -7.078 0.384 1.00 2.01 O ATOM 191 CB GLN A 13 -1.425 -7.641 -2.687 1.00 1.64 C ATOM 192 CG GLN A 13 -0.502 -6.530 -3.202 1.00 1.51 C ATOM 193 CD GLN A 13 -0.047 -6.724 -4.626 1.00 1.51 C ATOM 194 OE1 GLN A 13 0.905 -5.939 -5.030 1.00 1.70 O flip ATOM 195 NE2 GLN A 13 -0.475 -7.579 -5.393 1.00 1.68 N flip ATOM 0 H GLN A 13 -1.604 -5.427 -0.757 1.00 1.74 H new ATOM 0 HA GLN A 13 -2.716 -8.103 -0.992 1.00 1.79 H new ATOM 0 HB2 GLN A 13 -0.913 -8.598 -2.781 1.00 1.64 H new ATOM 0 HB3 GLN A 13 -2.309 -7.689 -3.322 1.00 1.64 H new ATOM 0 HG2 GLN A 13 -1.021 -5.575 -3.124 1.00 1.51 H new ATOM 0 HG3 GLN A 13 0.374 -6.471 -2.556 1.00 1.51 H new ATOM 0 HE21 GLN A 13 -1.223 -8.205 -5.093 1.00 1.68 H new ATOM 0 HE22 GLN A 13 -0.083 -7.665 -6.331 1.00 1.68 H new ATOM 204 N GLU A 14 -0.543 -9.211 -0.171 1.00 2.00 N ATOM 205 CA GLU A 14 0.464 -9.842 0.703 1.00 2.18 C ATOM 206 C GLU A 14 1.896 -9.864 0.127 1.00 2.03 C ATOM 207 O GLU A 14 2.852 -10.148 0.855 1.00 2.23 O ATOM 208 CB GLU A 14 -0.032 -11.229 1.154 1.00 2.51 C ATOM 209 CG GLU A 14 -0.089 -12.310 0.062 1.00 2.50 C ATOM 210 CD GLU A 14 -0.916 -13.518 0.533 1.00 3.12 C ATOM 211 OE1 GLU A 14 -2.108 -13.618 0.151 1.00 3.65 O ATOM 212 OE2 GLU A 14 -0.400 -14.354 1.316 1.00 3.86 O ATOM 0 H GLU A 14 -1.074 -9.887 -0.719 1.00 2.00 H new ATOM 0 HA GLU A 14 0.565 -9.206 1.582 1.00 2.18 H new ATOM 0 HB2 GLU A 14 0.617 -11.583 1.955 1.00 2.51 H new ATOM 0 HB3 GLU A 14 -1.029 -11.116 1.579 1.00 2.51 H new ATOM 0 HG2 GLU A 14 -0.528 -11.894 -0.845 1.00 2.50 H new ATOM 0 HG3 GLU A 14 0.921 -12.631 -0.191 1.00 2.50 H new ATOM 219 N SER A 15 2.069 -9.526 -1.155 1.00 1.78 N ATOM 220 CA SER A 15 3.378 -9.377 -1.817 1.00 1.88 C ATOM 221 C SER A 15 3.343 -8.367 -2.977 1.00 1.39 C ATOM 222 O SER A 15 2.276 -8.189 -3.568 1.00 1.08 O ATOM 223 CB SER A 15 3.912 -10.722 -2.337 1.00 2.29 C ATOM 224 OG SER A 15 2.893 -11.552 -2.867 1.00 2.34 O ATOM 0 H SER A 15 1.285 -9.343 -1.781 1.00 1.78 H new ATOM 0 HA SER A 15 4.051 -8.996 -1.049 1.00 1.88 H new ATOM 0 HB2 SER A 15 4.660 -10.537 -3.108 1.00 2.29 H new ATOM 0 HB3 SER A 15 4.415 -11.246 -1.524 1.00 2.29 H new ATOM 0 HG SER A 15 3.287 -12.391 -3.184 1.00 2.34 H new ATOM 230 N PRO A 16 4.489 -7.750 -3.346 1.00 1.59 N ATOM 231 CA PRO A 16 4.597 -6.715 -4.383 1.00 1.38 C ATOM 232 C PRO A 16 3.937 -7.077 -5.718 1.00 1.05 C ATOM 233 O PRO A 16 3.889 -8.249 -6.099 1.00 1.17 O ATOM 234 CB PRO A 16 6.100 -6.495 -4.585 1.00 1.80 C ATOM 235 CG PRO A 16 6.690 -6.818 -3.217 1.00 2.56 C ATOM 236 CD PRO A 16 5.788 -7.944 -2.713 1.00 2.28 C ATOM 0 HA PRO A 16 4.064 -5.824 -4.051 1.00 1.38 H new ATOM 0 HB2 PRO A 16 6.501 -7.148 -5.360 1.00 1.80 H new ATOM 0 HB3 PRO A 16 6.320 -5.471 -4.886 1.00 1.80 H new ATOM 0 HG2 PRO A 16 7.730 -7.136 -3.290 1.00 2.56 H new ATOM 0 HG3 PRO A 16 6.667 -5.954 -2.553 1.00 2.56 H new ATOM 0 HD2 PRO A 16 6.203 -8.918 -2.971 1.00 2.28 H new ATOM 0 HD3 PRO A 16 5.699 -7.913 -1.627 1.00 2.28 H new ATOM 244 N ASN A 17 3.453 -6.075 -6.460 1.00 1.03 N ATOM 245 CA ASN A 17 2.910 -6.233 -7.812 1.00 1.19 C ATOM 246 C ASN A 17 4.083 -6.218 -8.808 1.00 1.37 C ATOM 247 O ASN A 17 4.361 -5.191 -9.433 1.00 1.49 O ATOM 248 CB ASN A 17 1.840 -5.152 -8.096 1.00 1.22 C ATOM 249 CG ASN A 17 1.193 -5.273 -9.468 1.00 1.46 C ATOM 250 OD1 ASN A 17 1.494 -6.151 -10.265 1.00 1.84 O ATOM 251 ND2 ASN A 17 0.244 -4.421 -9.772 1.00 1.71 N ATOM 0 H ASN A 17 3.428 -5.110 -6.129 1.00 1.03 H new ATOM 0 HA ASN A 17 2.394 -7.187 -7.919 1.00 1.19 H new ATOM 0 HB2 ASN A 17 1.064 -5.212 -7.332 1.00 1.22 H new ATOM 0 HB3 ASN A 17 2.299 -4.167 -8.007 1.00 1.22 H new ATOM 0 HD21 ASN A 17 -0.238 -4.493 -10.668 1.00 1.71 H new ATOM 0 HD22 ASN A 17 -0.012 -3.686 -9.112 1.00 1.71 H new ATOM 258 N GLY A 18 4.829 -7.325 -8.866 1.00 1.58 N ATOM 259 CA GLY A 18 6.113 -7.414 -9.565 1.00 1.78 C ATOM 260 C GLY A 18 7.071 -6.295 -9.139 1.00 1.64 C ATOM 261 O GLY A 18 7.507 -6.226 -7.987 1.00 1.60 O ATOM 0 H GLY A 18 4.552 -8.200 -8.420 1.00 1.58 H new ATOM 0 HA2 GLY A 18 6.571 -8.382 -9.362 1.00 1.78 H new ATOM 0 HA3 GLY A 18 5.946 -7.360 -10.641 1.00 1.78 H new ATOM 265 N ALA A 19 7.356 -5.374 -10.058 1.00 1.83 N ATOM 266 CA ALA A 19 8.253 -4.243 -9.829 1.00 1.99 C ATOM 267 C ALA A 19 7.764 -3.231 -8.765 1.00 1.58 C ATOM 268 O ALA A 19 8.579 -2.455 -8.256 1.00 1.73 O ATOM 269 CB ALA A 19 8.471 -3.553 -11.179 1.00 2.64 C ATOM 0 H ALA A 19 6.963 -5.393 -10.999 1.00 1.83 H new ATOM 0 HA ALA A 19 9.183 -4.633 -9.415 1.00 1.99 H new ATOM 0 HB1 ALA A 19 9.138 -2.701 -11.048 1.00 2.64 H new ATOM 0 HB2 ALA A 19 8.917 -4.258 -11.880 1.00 2.64 H new ATOM 0 HB3 ALA A 19 7.514 -3.208 -11.570 1.00 2.64 H new ATOM 275 N LYS A 20 6.465 -3.207 -8.423 1.00 1.26 N ATOM 276 CA LYS A 20 5.844 -2.158 -7.590 1.00 1.04 C ATOM 277 C LYS A 20 5.482 -2.643 -6.178 1.00 0.96 C ATOM 278 O LYS A 20 4.786 -3.646 -6.033 1.00 1.08 O ATOM 279 CB LYS A 20 4.605 -1.572 -8.296 1.00 0.94 C ATOM 280 CG LYS A 20 4.831 -1.036 -9.724 1.00 1.17 C ATOM 281 CD LYS A 20 4.523 -2.058 -10.836 1.00 1.22 C ATOM 282 CE LYS A 20 4.772 -1.502 -12.247 1.00 1.45 C ATOM 283 NZ LYS A 20 3.856 -0.391 -12.601 1.00 2.61 N ATOM 0 H LYS A 20 5.805 -3.926 -8.721 1.00 1.26 H new ATOM 0 HA LYS A 20 6.593 -1.376 -7.465 1.00 1.04 H new ATOM 0 HB2 LYS A 20 3.836 -2.343 -8.336 1.00 0.94 H new ATOM 0 HB3 LYS A 20 4.212 -0.761 -7.683 1.00 0.94 H new ATOM 0 HG2 LYS A 20 4.207 -0.155 -9.873 1.00 1.17 H new ATOM 0 HG3 LYS A 20 5.868 -0.713 -9.819 1.00 1.17 H new ATOM 0 HD2 LYS A 20 5.138 -2.945 -10.687 1.00 1.22 H new ATOM 0 HD3 LYS A 20 3.483 -2.374 -10.754 1.00 1.22 H new ATOM 0 HE2 LYS A 20 5.802 -1.153 -12.318 1.00 1.45 H new ATOM 0 HE3 LYS A 20 4.657 -2.306 -12.974 1.00 1.45 H new ATOM 0 HZ1 LYS A 20 4.036 -0.091 -13.580 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 2.871 -0.712 -12.513 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 4.017 0.410 -11.958 1.00 2.61 H new ATOM 297 N ARG A 21 5.874 -1.894 -5.138 1.00 0.92 N ATOM 298 CA ARG A 21 5.484 -2.108 -3.719 1.00 0.92 C ATOM 299 C ARG A 21 4.994 -0.805 -3.063 1.00 0.85 C ATOM 300 O ARG A 21 4.892 0.226 -3.733 1.00 1.18 O ATOM 301 CB ARG A 21 6.634 -2.802 -2.955 1.00 1.14 C ATOM 302 CG ARG A 21 7.752 -1.848 -2.507 1.00 1.11 C ATOM 303 CD ARG A 21 9.008 -2.609 -2.043 1.00 1.50 C ATOM 304 NE ARG A 21 8.903 -3.105 -0.654 1.00 1.70 N ATOM 305 CZ ARG A 21 9.455 -4.200 -0.159 1.00 2.85 C ATOM 306 NH1 ARG A 21 10.069 -5.094 -0.870 1.00 3.58 N ATOM 307 NH2 ARG A 21 9.432 -4.445 1.113 1.00 3.66 N ATOM 0 H ARG A 21 6.493 -1.092 -5.255 1.00 0.92 H new ATOM 0 HA ARG A 21 4.628 -2.782 -3.677 1.00 0.92 H new ATOM 0 HB2 ARG A 21 6.224 -3.302 -2.078 1.00 1.14 H new ATOM 0 HB3 ARG A 21 7.064 -3.576 -3.591 1.00 1.14 H new ATOM 0 HG2 ARG A 21 8.014 -1.184 -3.331 1.00 1.11 H new ATOM 0 HG3 ARG A 21 7.388 -1.219 -1.694 1.00 1.11 H new ATOM 0 HD2 ARG A 21 9.183 -3.452 -2.712 1.00 1.50 H new ATOM 0 HD3 ARG A 21 9.874 -1.953 -2.124 1.00 1.50 H new ATOM 0 HE ARG A 21 8.346 -2.543 -0.010 1.00 1.70 H new ATOM 0 HH11 ARG A 21 10.149 -4.975 -1.880 1.00 3.58 H new ATOM 0 HH12 ARG A 21 10.472 -5.916 -0.419 1.00 3.58 H new ATOM 0 HH21 ARG A 21 8.983 -3.788 1.751 1.00 3.66 H new ATOM 0 HH22 ARG A 21 9.863 -5.295 1.477 1.00 3.66 H new ATOM 321 N CYS A 22 4.718 -0.831 -1.759 1.00 0.83 N ATOM 322 CA CYS A 22 4.369 0.359 -0.969 1.00 0.81 C ATOM 323 C CYS A 22 5.562 1.241 -0.548 1.00 0.92 C ATOM 324 O CYS A 22 5.448 2.459 -0.564 1.00 1.39 O ATOM 325 CB CYS A 22 3.624 -0.108 0.277 1.00 0.80 C ATOM 326 SG CYS A 22 1.876 -0.460 0.012 1.00 0.59 S ATOM 0 H CYS A 22 4.730 -1.690 -1.210 1.00 0.83 H new ATOM 0 HA CYS A 22 3.760 0.993 -1.613 1.00 0.81 H new ATOM 0 HB2 CYS A 22 4.109 -1.006 0.660 1.00 0.80 H new ATOM 0 HB3 CYS A 22 3.715 0.657 1.048 1.00 0.80 H new ATOM 0 HG CYS A 22 1.216 -0.228 1.108 1.00 0.59 H new ATOM 331 N GLY A 23 6.681 0.631 -0.145 1.00 1.07 N ATOM 332 CA GLY A 23 7.818 1.258 0.550 1.00 1.22 C ATOM 333 C GLY A 23 8.357 2.595 0.015 1.00 1.50 C ATOM 334 O GLY A 23 8.850 3.391 0.811 1.00 2.08 O ATOM 0 H GLY A 23 6.829 -0.366 -0.301 1.00 1.07 H new ATOM 0 HA2 GLY A 23 7.528 1.409 1.590 1.00 1.22 H new ATOM 0 HA3 GLY A 23 8.642 0.544 0.549 1.00 1.22 H new ATOM 338 N THR A 24 8.242 2.892 -1.283 1.00 1.44 N ATOM 339 CA THR A 24 8.509 4.224 -1.854 1.00 1.93 C ATOM 340 C THR A 24 7.190 4.998 -1.980 1.00 2.20 C ATOM 341 O THR A 24 6.916 5.865 -1.140 1.00 3.99 O ATOM 342 CB THR A 24 9.284 4.159 -3.187 1.00 2.28 C ATOM 343 OG1 THR A 24 10.356 3.235 -3.132 1.00 3.12 O ATOM 344 CG2 THR A 24 9.889 5.514 -3.549 1.00 3.45 C ATOM 0 H THR A 24 7.956 2.205 -1.981 1.00 1.44 H new ATOM 0 HA THR A 24 9.167 4.763 -1.172 1.00 1.93 H new ATOM 0 HB THR A 24 8.554 3.848 -3.934 1.00 2.28 H new ATOM 0 HG1 THR A 24 10.821 3.221 -3.995 1.00 3.12 H new ATOM 0 HG21 THR A 24 10.427 5.432 -4.493 1.00 3.45 H new ATOM 0 HG22 THR A 24 9.094 6.253 -3.648 1.00 3.45 H new ATOM 0 HG23 THR A 24 10.578 5.826 -2.764 1.00 3.45 H new ATOM 352 N CYS A 25 6.356 4.641 -2.973 1.00 1.29 N ATOM 353 CA CYS A 25 5.035 5.222 -3.275 1.00 1.25 C ATOM 354 C CYS A 25 5.024 6.767 -3.409 1.00 1.58 C ATOM 355 O CYS A 25 6.069 7.421 -3.483 1.00 2.43 O ATOM 356 CB CYS A 25 4.041 4.640 -2.241 1.00 1.37 C ATOM 357 SG CYS A 25 2.312 5.180 -2.361 1.00 0.91 S ATOM 0 H CYS A 25 6.600 3.895 -3.625 1.00 1.29 H new ATOM 0 HA CYS A 25 4.720 4.934 -4.278 1.00 1.25 H new ATOM 0 HB2 CYS A 25 4.063 3.553 -2.325 1.00 1.37 H new ATOM 0 HB3 CYS A 25 4.405 4.890 -1.244 1.00 1.37 H new ATOM 0 HG CYS A 25 1.826 5.348 -1.167 1.00 0.91 H new ATOM 362 N ARG A 26 3.819 7.350 -3.448 1.00 1.36 N ATOM 363 CA ARG A 26 3.535 8.779 -3.209 1.00 1.69 C ATOM 364 C ARG A 26 2.758 9.044 -1.913 1.00 1.51 C ATOM 365 O ARG A 26 2.547 10.205 -1.572 1.00 1.86 O ATOM 366 CB ARG A 26 2.853 9.414 -4.439 1.00 2.05 C ATOM 367 CG ARG A 26 1.342 9.169 -4.589 1.00 2.76 C ATOM 368 CD ARG A 26 0.862 9.829 -5.890 1.00 3.21 C ATOM 369 NE ARG A 26 -0.605 9.941 -5.962 1.00 4.43 N ATOM 370 CZ ARG A 26 -1.314 10.133 -7.059 1.00 5.36 C ATOM 371 NH1 ARG A 26 -0.779 10.222 -8.241 1.00 5.64 N ATOM 372 NH2 ARG A 26 -2.608 10.250 -7.024 1.00 6.71 N ATOM 0 H ARG A 26 2.974 6.818 -3.656 1.00 1.36 H new ATOM 0 HA ARG A 26 4.498 9.268 -3.064 1.00 1.69 H new ATOM 0 HB2 ARG A 26 3.022 10.490 -4.405 1.00 2.05 H new ATOM 0 HB3 ARG A 26 3.350 9.041 -5.335 1.00 2.05 H new ATOM 0 HG2 ARG A 26 1.133 8.099 -4.609 1.00 2.76 H new ATOM 0 HG3 ARG A 26 0.806 9.583 -3.735 1.00 2.76 H new ATOM 0 HD2 ARG A 26 1.303 10.822 -5.973 1.00 3.21 H new ATOM 0 HD3 ARG A 26 1.220 9.249 -6.741 1.00 3.21 H new ATOM 0 HE ARG A 26 -1.120 9.863 -5.085 1.00 4.43 H new ATOM 0 HH11 ARG A 26 0.232 10.143 -8.350 1.00 5.64 H new ATOM 0 HH12 ARG A 26 -1.370 10.371 -9.059 1.00 5.64 H new ATOM 0 HH21 ARG A 26 -3.101 10.194 -6.133 1.00 6.71 H new ATOM 0 HH22 ARG A 26 -3.130 10.398 -7.888 1.00 6.71 H new ATOM 386 N GLN A 27 2.310 7.998 -1.208 1.00 1.26 N ATOM 387 CA GLN A 27 1.377 8.118 -0.078 1.00 1.57 C ATOM 388 C GLN A 27 1.782 7.320 1.182 1.00 1.37 C ATOM 389 O GLN A 27 1.243 7.586 2.257 1.00 1.77 O ATOM 390 CB GLN A 27 -0.025 7.728 -0.589 1.00 2.14 C ATOM 391 CG GLN A 27 -1.187 8.235 0.276 1.00 3.53 C ATOM 392 CD GLN A 27 -1.366 9.751 0.219 1.00 3.72 C ATOM 393 OE1 GLN A 27 -0.630 10.512 0.832 1.00 3.99 O ATOM 394 NE2 GLN A 27 -2.355 10.246 -0.489 1.00 4.49 N ATOM 0 H GLN A 27 2.586 7.036 -1.406 1.00 1.26 H new ATOM 0 HA GLN A 27 1.392 9.152 0.268 1.00 1.57 H new ATOM 0 HB2 GLN A 27 -0.148 8.114 -1.601 1.00 2.14 H new ATOM 0 HB3 GLN A 27 -0.084 6.641 -0.653 1.00 2.14 H new ATOM 0 HG2 GLN A 27 -2.110 7.755 -0.050 1.00 3.53 H new ATOM 0 HG3 GLN A 27 -1.019 7.935 1.310 1.00 3.53 H new ATOM 0 HE21 GLN A 27 -2.976 9.622 -1.005 1.00 4.49 H new ATOM 0 HE22 GLN A 27 -2.503 11.255 -0.523 1.00 4.49 H new ATOM 403 N PHE A 28 2.752 6.399 1.099 1.00 1.19 N ATOM 404 CA PHE A 28 3.152 5.515 2.212 1.00 1.07 C ATOM 405 C PHE A 28 3.589 6.252 3.492 1.00 1.13 C ATOM 406 O PHE A 28 3.261 5.790 4.584 1.00 2.24 O ATOM 407 CB PHE A 28 4.267 4.571 1.726 1.00 1.05 C ATOM 408 CG PHE A 28 4.746 3.540 2.740 1.00 1.01 C ATOM 409 CD1 PHE A 28 3.835 2.662 3.360 1.00 1.42 C ATOM 410 CD2 PHE A 28 6.115 3.450 3.060 1.00 1.98 C ATOM 411 CE1 PHE A 28 4.282 1.730 4.315 1.00 1.48 C ATOM 412 CE2 PHE A 28 6.563 2.515 4.013 1.00 2.00 C ATOM 413 CZ PHE A 28 5.646 1.662 4.649 1.00 1.13 C ATOM 0 H PHE A 28 3.290 6.242 0.247 1.00 1.19 H new ATOM 0 HA PHE A 28 2.262 4.955 2.500 1.00 1.07 H new ATOM 0 HB2 PHE A 28 3.912 4.045 0.840 1.00 1.05 H new ATOM 0 HB3 PHE A 28 5.121 5.175 1.418 1.00 1.05 H new ATOM 0 HD1 PHE A 28 2.787 2.705 3.101 1.00 1.42 H new ATOM 0 HD2 PHE A 28 6.825 4.102 2.572 1.00 1.98 H new ATOM 0 HE1 PHE A 28 3.576 1.066 4.792 1.00 1.48 H new ATOM 0 HE2 PHE A 28 7.614 2.454 4.255 1.00 2.00 H new ATOM 0 HZ PHE A 28 5.987 0.956 5.392 1.00 1.13 H new ATOM 423 N ARG A 29 4.301 7.385 3.350 1.00 0.92 N ATOM 424 CA ARG A 29 4.718 8.330 4.420 1.00 1.00 C ATOM 425 C ARG A 29 5.057 7.616 5.752 1.00 0.94 C ATOM 426 O ARG A 29 4.234 7.613 6.677 1.00 1.24 O ATOM 427 CB ARG A 29 3.665 9.448 4.585 1.00 1.31 C ATOM 428 CG ARG A 29 3.846 10.641 3.629 1.00 2.60 C ATOM 429 CD ARG A 29 3.711 10.288 2.144 1.00 3.54 C ATOM 430 NE ARG A 29 3.879 11.478 1.292 1.00 4.41 N ATOM 431 CZ ARG A 29 4.735 11.643 0.297 1.00 5.51 C ATOM 432 NH1 ARG A 29 5.544 10.717 -0.133 1.00 6.13 N ATOM 433 NH2 ARG A 29 4.822 12.774 -0.332 1.00 6.34 N ATOM 0 H ARG A 29 4.624 7.690 2.432 1.00 0.92 H new ATOM 0 HA ARG A 29 5.652 8.798 4.109 1.00 1.00 H new ATOM 0 HB2 ARG A 29 2.674 9.022 4.430 1.00 1.31 H new ATOM 0 HB3 ARG A 29 3.699 9.813 5.612 1.00 1.31 H new ATOM 0 HG2 ARG A 29 3.109 11.405 3.877 1.00 2.60 H new ATOM 0 HG3 ARG A 29 4.829 11.080 3.798 1.00 2.60 H new ATOM 0 HD2 ARG A 29 4.457 9.539 1.877 1.00 3.54 H new ATOM 0 HD3 ARG A 29 2.733 9.843 1.962 1.00 3.54 H new ATOM 0 HE ARG A 29 3.264 12.266 1.493 1.00 4.41 H new ATOM 0 HH11 ARG A 29 5.542 9.795 0.304 1.00 6.13 H new ATOM 0 HH12 ARG A 29 6.179 10.914 -0.906 1.00 6.13 H new ATOM 0 HH21 ARG A 29 4.224 13.555 -0.062 1.00 6.34 H new ATOM 0 HH22 ARG A 29 5.488 12.882 -1.097 1.00 6.34 H new ATOM 447 N PRO A 30 6.256 6.997 5.857 1.00 0.87 N ATOM 448 CA PRO A 30 6.636 6.094 6.951 1.00 0.90 C ATOM 449 C PRO A 30 6.444 6.672 8.371 1.00 0.93 C ATOM 450 O PRO A 30 6.464 7.899 8.537 1.00 1.02 O ATOM 451 CB PRO A 30 8.096 5.714 6.679 1.00 1.09 C ATOM 452 CG PRO A 30 8.209 5.812 5.164 1.00 1.45 C ATOM 453 CD PRO A 30 7.300 6.991 4.838 1.00 1.08 C ATOM 0 HA PRO A 30 5.972 5.230 6.955 1.00 0.90 H new ATOM 0 HB2 PRO A 30 8.788 6.393 7.178 1.00 1.09 H new ATOM 0 HB3 PRO A 30 8.323 4.709 7.035 1.00 1.09 H new ATOM 0 HG2 PRO A 30 9.236 5.991 4.845 1.00 1.45 H new ATOM 0 HG3 PRO A 30 7.878 4.897 4.673 1.00 1.45 H new ATOM 0 HD2 PRO A 30 7.859 7.927 4.848 1.00 1.08 H new ATOM 0 HD3 PRO A 30 6.870 6.887 3.842 1.00 1.08 H new ATOM 461 N PRO A 31 6.297 5.828 9.416 1.00 0.97 N ATOM 462 CA PRO A 31 6.683 4.409 9.465 1.00 1.00 C ATOM 463 C PRO A 31 5.773 3.447 8.688 1.00 0.85 C ATOM 464 O PRO A 31 6.265 2.462 8.142 1.00 0.94 O ATOM 465 CB PRO A 31 6.701 4.056 10.959 1.00 1.28 C ATOM 466 CG PRO A 31 5.704 5.032 11.582 1.00 1.34 C ATOM 467 CD PRO A 31 5.933 6.290 10.749 1.00 1.17 C ATOM 0 HA PRO A 31 7.646 4.286 8.970 1.00 1.00 H new ATOM 0 HB2 PRO A 31 6.405 3.021 11.128 1.00 1.28 H new ATOM 0 HB3 PRO A 31 7.697 4.176 11.386 1.00 1.28 H new ATOM 0 HG2 PRO A 31 4.678 4.672 11.505 1.00 1.34 H new ATOM 0 HG3 PRO A 31 5.904 5.201 12.640 1.00 1.34 H new ATOM 0 HD2 PRO A 31 5.034 6.906 10.717 1.00 1.17 H new ATOM 0 HD3 PRO A 31 6.724 6.904 11.179 1.00 1.17 H new ATOM 475 N SER A 32 4.468 3.725 8.615 1.00 0.84 N ATOM 476 CA SER A 32 3.466 2.808 8.037 1.00 1.05 C ATOM 477 C SER A 32 2.179 3.511 7.573 1.00 1.09 C ATOM 478 O SER A 32 1.130 2.877 7.407 1.00 1.48 O ATOM 479 CB SER A 32 3.150 1.703 9.062 1.00 1.28 C ATOM 480 OG SER A 32 2.938 2.195 10.378 1.00 1.59 O ATOM 0 H SER A 32 4.068 4.599 8.957 1.00 0.84 H new ATOM 0 HA SER A 32 3.900 2.377 7.135 1.00 1.05 H new ATOM 0 HB2 SER A 32 2.262 1.161 8.738 1.00 1.28 H new ATOM 0 HB3 SER A 32 3.972 0.987 9.078 1.00 1.28 H new ATOM 0 HG SER A 32 2.741 1.447 10.979 1.00 1.59 H new ATOM 486 N SER A 33 2.218 4.837 7.430 1.00 0.98 N ATOM 487 CA SER A 33 1.037 5.691 7.559 1.00 1.13 C ATOM 488 C SER A 33 0.420 6.095 6.220 1.00 1.20 C ATOM 489 O SER A 33 0.305 7.272 5.872 1.00 2.03 O ATOM 490 CB SER A 33 1.344 6.909 8.414 1.00 1.41 C ATOM 491 OG SER A 33 2.023 6.566 9.620 1.00 1.87 O ATOM 0 H SER A 33 3.074 5.351 7.220 1.00 0.98 H new ATOM 0 HA SER A 33 0.280 5.088 8.061 1.00 1.13 H new ATOM 0 HB2 SER A 33 1.955 7.607 7.842 1.00 1.41 H new ATOM 0 HB3 SER A 33 0.414 7.424 8.657 1.00 1.41 H new ATOM 0 HG SER A 33 2.202 7.379 10.137 1.00 1.87 H new ATOM 497 N CYS A 34 -0.048 5.081 5.504 1.00 0.85 N ATOM 498 CA CYS A 34 -0.841 5.242 4.280 1.00 0.80 C ATOM 499 C CYS A 34 -2.236 5.812 4.592 1.00 1.15 C ATOM 500 O CYS A 34 -2.768 5.667 5.702 1.00 1.44 O ATOM 501 CB CYS A 34 -0.910 3.921 3.495 1.00 0.73 C ATOM 502 SG CYS A 34 -1.877 4.072 1.961 1.00 0.73 S ATOM 0 H CYS A 34 0.112 4.106 5.757 1.00 0.85 H new ATOM 0 HA CYS A 34 -0.341 5.969 3.640 1.00 0.80 H new ATOM 0 HB2 CYS A 34 0.101 3.593 3.253 1.00 0.73 H new ATOM 0 HB3 CYS A 34 -1.353 3.150 4.126 1.00 0.73 H new ATOM 0 HG CYS A 34 -1.895 2.927 1.345 1.00 0.73 H new ATOM 507 N ILE A 35 -2.819 6.460 3.586 1.00 1.41 N ATOM 508 CA ILE A 35 -4.176 7.030 3.596 1.00 1.85 C ATOM 509 C ILE A 35 -4.981 6.698 2.329 1.00 1.32 C ATOM 510 O ILE A 35 -6.120 7.142 2.198 1.00 1.56 O ATOM 511 CB ILE A 35 -4.162 8.540 3.905 1.00 2.65 C ATOM 512 CG1 ILE A 35 -3.369 9.316 2.838 1.00 2.44 C ATOM 513 CG2 ILE A 35 -3.633 8.795 5.328 1.00 3.89 C ATOM 514 CD1 ILE A 35 -3.456 10.825 3.031 1.00 3.34 C ATOM 0 H ILE A 35 -2.341 6.612 2.698 1.00 1.41 H new ATOM 0 HA ILE A 35 -4.705 6.541 4.414 1.00 1.85 H new ATOM 0 HB ILE A 35 -5.185 8.913 3.868 1.00 2.65 H new ATOM 0 HG12 ILE A 35 -2.324 9.008 2.871 1.00 2.44 H new ATOM 0 HG13 ILE A 35 -3.747 9.057 1.849 1.00 2.44 H new ATOM 0 HG21 ILE A 35 -3.630 9.866 5.529 1.00 3.89 H new ATOM 0 HG22 ILE A 35 -4.276 8.292 6.051 1.00 3.89 H new ATOM 0 HG23 ILE A 35 -2.618 8.407 5.414 1.00 3.89 H new ATOM 0 HD11 ILE A 35 -2.880 11.325 2.253 1.00 3.34 H new ATOM 0 HD12 ILE A 35 -4.498 11.140 2.970 1.00 3.34 H new ATOM 0 HD13 ILE A 35 -3.053 11.091 4.008 1.00 3.34 H new ATOM 526 N THR A 36 -4.438 5.881 1.420 1.00 0.81 N ATOM 527 CA THR A 36 -5.222 5.250 0.339 1.00 0.92 C ATOM 528 C THR A 36 -6.036 4.065 0.882 1.00 0.93 C ATOM 529 O THR A 36 -7.100 3.742 0.344 1.00 1.34 O ATOM 530 CB THR A 36 -4.284 4.773 -0.783 1.00 1.15 C ATOM 531 OG1 THR A 36 -3.446 5.827 -1.200 1.00 1.42 O ATOM 532 CG2 THR A 36 -5.015 4.306 -2.037 1.00 1.59 C ATOM 0 H THR A 36 -3.448 5.636 1.408 1.00 0.81 H new ATOM 0 HA THR A 36 -5.913 5.990 -0.064 1.00 0.92 H new ATOM 0 HB THR A 36 -3.734 3.937 -0.351 1.00 1.15 H new ATOM 0 HG1 THR A 36 -2.853 5.511 -1.913 1.00 1.42 H new ATOM 0 HG21 THR A 36 -4.288 3.985 -2.783 1.00 1.59 H new ATOM 0 HG22 THR A 36 -5.671 3.472 -1.787 1.00 1.59 H new ATOM 0 HG23 THR A 36 -5.609 5.127 -2.439 1.00 1.59 H new ATOM 540 N VAL A 37 -5.547 3.452 1.969 1.00 0.70 N ATOM 541 CA VAL A 37 -6.044 2.211 2.592 1.00 0.67 C ATOM 542 C VAL A 37 -6.214 2.392 4.110 1.00 0.73 C ATOM 543 O VAL A 37 -5.620 3.288 4.717 1.00 0.84 O ATOM 544 CB VAL A 37 -5.065 1.037 2.309 1.00 0.76 C ATOM 545 CG1 VAL A 37 -5.721 -0.340 2.492 1.00 2.12 C ATOM 546 CG2 VAL A 37 -4.477 1.065 0.891 1.00 1.75 C ATOM 0 H VAL A 37 -4.744 3.831 2.470 1.00 0.70 H new ATOM 0 HA VAL A 37 -7.017 1.979 2.158 1.00 0.67 H new ATOM 0 HB VAL A 37 -4.271 1.182 3.042 1.00 0.76 H new ATOM 0 HG11 VAL A 37 -4.991 -1.122 2.281 1.00 2.12 H new ATOM 0 HG12 VAL A 37 -6.075 -0.441 3.518 1.00 2.12 H new ATOM 0 HG13 VAL A 37 -6.563 -0.436 1.807 1.00 2.12 H new ATOM 0 HG21 VAL A 37 -3.803 0.219 0.760 1.00 1.75 H new ATOM 0 HG22 VAL A 37 -5.284 1.002 0.161 1.00 1.75 H new ATOM 0 HG23 VAL A 37 -3.926 1.994 0.744 1.00 1.75 H new ATOM 556 N GLU A 38 -7.011 1.528 4.742 1.00 0.75 N ATOM 557 CA GLU A 38 -7.013 1.279 6.192 1.00 0.80 C ATOM 558 C GLU A 38 -5.582 1.083 6.748 1.00 0.73 C ATOM 559 O GLU A 38 -4.753 0.430 6.112 1.00 0.76 O ATOM 560 CB GLU A 38 -7.931 0.072 6.495 1.00 0.93 C ATOM 561 CG GLU A 38 -7.523 -1.266 5.865 1.00 2.39 C ATOM 562 CD GLU A 38 -8.238 -2.451 6.532 1.00 3.74 C ATOM 563 OE1 GLU A 38 -7.998 -2.712 7.738 1.00 4.45 O ATOM 564 OE2 GLU A 38 -9.070 -3.114 5.868 1.00 4.79 O ATOM 0 H GLU A 38 -7.698 0.961 4.245 1.00 0.75 H new ATOM 0 HA GLU A 38 -7.408 2.156 6.704 1.00 0.80 H new ATOM 0 HB2 GLU A 38 -7.979 -0.059 7.576 1.00 0.93 H new ATOM 0 HB3 GLU A 38 -8.939 0.316 6.159 1.00 0.93 H new ATOM 0 HG2 GLU A 38 -7.756 -1.253 4.800 1.00 2.39 H new ATOM 0 HG3 GLU A 38 -6.444 -1.396 5.953 1.00 2.39 H new ATOM 571 N SER A 39 -5.258 1.638 7.923 1.00 0.81 N ATOM 572 CA SER A 39 -3.872 1.721 8.438 1.00 0.94 C ATOM 573 C SER A 39 -3.695 1.182 9.875 1.00 1.25 C ATOM 574 O SER A 39 -4.692 1.070 10.604 1.00 1.59 O ATOM 575 CB SER A 39 -3.365 3.160 8.274 1.00 1.52 C ATOM 576 OG SER A 39 -4.052 4.064 9.114 1.00 2.30 O ATOM 0 H SER A 39 -5.949 2.046 8.552 1.00 0.81 H new ATOM 0 HA SER A 39 -3.255 1.051 7.840 1.00 0.94 H new ATOM 0 HB2 SER A 39 -2.299 3.196 8.498 1.00 1.52 H new ATOM 0 HB3 SER A 39 -3.483 3.469 7.236 1.00 1.52 H new ATOM 0 HG SER A 39 -3.698 4.968 8.980 1.00 2.30 H new ATOM 582 N PRO A 40 -2.467 0.810 10.314 1.00 1.35 N ATOM 583 CA PRO A 40 -1.160 0.880 9.625 1.00 1.19 C ATOM 584 C PRO A 40 -1.009 -0.102 8.447 1.00 0.95 C ATOM 585 O PRO A 40 -1.740 -1.091 8.360 1.00 1.04 O ATOM 586 CB PRO A 40 -0.118 0.587 10.713 1.00 1.48 C ATOM 587 CG PRO A 40 -0.866 -0.325 11.682 1.00 1.80 C ATOM 588 CD PRO A 40 -2.272 0.264 11.653 1.00 1.78 C ATOM 0 HA PRO A 40 -1.040 1.861 9.165 1.00 1.19 H new ATOM 0 HB2 PRO A 40 0.766 0.099 10.302 1.00 1.48 H new ATOM 0 HB3 PRO A 40 0.221 1.501 11.201 1.00 1.48 H new ATOM 0 HG2 PRO A 40 -0.853 -1.365 11.356 1.00 1.80 H new ATOM 0 HG3 PRO A 40 -0.434 -0.299 12.682 1.00 1.80 H new ATOM 0 HD2 PRO A 40 -3.017 -0.501 11.872 1.00 1.78 H new ATOM 0 HD3 PRO A 40 -2.382 1.042 12.409 1.00 1.78 H new ATOM 596 N ILE A 41 -0.068 0.175 7.538 1.00 0.89 N ATOM 597 CA ILE A 41 0.208 -0.586 6.299 1.00 0.89 C ATOM 598 C ILE A 41 1.656 -1.116 6.265 1.00 0.91 C ATOM 599 O ILE A 41 2.567 -0.509 6.834 1.00 0.97 O ATOM 600 CB ILE A 41 -0.167 0.302 5.078 1.00 1.00 C ATOM 601 CG1 ILE A 41 -1.696 0.288 4.842 1.00 2.02 C ATOM 602 CG2 ILE A 41 0.569 -0.015 3.768 1.00 1.93 C ATOM 603 CD1 ILE A 41 -2.283 -1.013 4.273 1.00 2.58 C ATOM 0 H ILE A 41 0.557 0.974 7.645 1.00 0.89 H new ATOM 0 HA ILE A 41 -0.410 -1.483 6.262 1.00 0.89 H new ATOM 0 HB ILE A 41 0.173 1.299 5.358 1.00 1.00 H new ATOM 0 HG12 ILE A 41 -2.191 0.501 5.789 1.00 2.02 H new ATOM 0 HG13 ILE A 41 -1.945 1.102 4.162 1.00 2.02 H new ATOM 0 HG21 ILE A 41 0.229 0.664 2.986 1.00 1.93 H new ATOM 0 HG22 ILE A 41 1.642 0.108 3.915 1.00 1.93 H new ATOM 0 HG23 ILE A 41 0.359 -1.043 3.472 1.00 1.93 H new ATOM 0 HD11 ILE A 41 -3.361 -0.903 4.151 1.00 2.58 H new ATOM 0 HD12 ILE A 41 -1.828 -1.225 3.305 1.00 2.58 H new ATOM 0 HD13 ILE A 41 -2.078 -1.835 4.958 1.00 2.58 H new ATOM 615 N SER A 42 1.876 -2.258 5.603 1.00 0.97 N ATOM 616 CA SER A 42 3.201 -2.871 5.405 1.00 1.04 C ATOM 617 C SER A 42 3.870 -2.408 4.106 1.00 1.05 C ATOM 618 O SER A 42 3.223 -2.282 3.062 1.00 1.35 O ATOM 619 CB SER A 42 3.094 -4.398 5.450 1.00 1.26 C ATOM 620 OG SER A 42 4.379 -4.983 5.374 1.00 2.03 O ATOM 0 H SER A 42 1.121 -2.797 5.179 1.00 0.97 H new ATOM 0 HA SER A 42 3.839 -2.537 6.223 1.00 1.04 H new ATOM 0 HB2 SER A 42 2.600 -4.708 6.371 1.00 1.26 H new ATOM 0 HB3 SER A 42 2.477 -4.751 4.623 1.00 1.26 H new ATOM 0 HG SER A 42 4.296 -5.959 5.405 1.00 2.03 H new ATOM 626 N GLU A 43 5.187 -2.200 4.150 1.00 0.94 N ATOM 627 CA GLU A 43 6.007 -1.703 3.031 1.00 0.98 C ATOM 628 C GLU A 43 6.012 -2.593 1.768 1.00 0.92 C ATOM 629 O GLU A 43 6.454 -2.150 0.701 1.00 1.02 O ATOM 630 CB GLU A 43 7.453 -1.502 3.519 1.00 1.20 C ATOM 631 CG GLU A 43 8.111 -2.793 4.022 1.00 1.28 C ATOM 632 CD GLU A 43 9.624 -2.640 4.148 1.00 1.71 C ATOM 633 OE1 GLU A 43 10.142 -2.513 5.283 1.00 2.46 O ATOM 634 OE2 GLU A 43 10.303 -2.683 3.094 1.00 2.47 O ATOM 0 H GLU A 43 5.736 -2.377 4.991 1.00 0.94 H new ATOM 0 HA GLU A 43 5.545 -0.766 2.721 1.00 0.98 H new ATOM 0 HB2 GLU A 43 8.050 -1.092 2.704 1.00 1.20 H new ATOM 0 HB3 GLU A 43 7.459 -0.764 4.321 1.00 1.20 H new ATOM 0 HG2 GLU A 43 7.690 -3.063 4.990 1.00 1.28 H new ATOM 0 HG3 GLU A 43 7.883 -3.609 3.337 1.00 1.28 H new ATOM 641 N ASN A 44 5.543 -3.841 1.861 1.00 0.95 N ATOM 642 CA ASN A 44 5.575 -4.829 0.778 1.00 1.13 C ATOM 643 C ASN A 44 4.342 -4.812 -0.151 1.00 1.49 C ATOM 644 O ASN A 44 4.347 -5.534 -1.142 1.00 2.91 O ATOM 645 CB ASN A 44 5.863 -6.222 1.375 1.00 1.24 C ATOM 646 CG ASN A 44 4.811 -6.764 2.316 1.00 1.87 C ATOM 647 OD1 ASN A 44 3.696 -6.279 2.441 1.00 2.85 O ATOM 648 ND2 ASN A 44 5.185 -7.776 3.056 1.00 2.34 N ATOM 0 H ASN A 44 5.119 -4.202 2.715 1.00 0.95 H new ATOM 0 HA ASN A 44 6.387 -4.549 0.107 1.00 1.13 H new ATOM 0 HB2 ASN A 44 5.989 -6.929 0.555 1.00 1.24 H new ATOM 0 HB3 ASN A 44 6.813 -6.179 1.908 1.00 1.24 H new ATOM 0 HD21 ASN A 44 4.544 -8.168 3.746 1.00 2.34 H new ATOM 0 HD22 ASN A 44 6.118 -8.173 2.943 1.00 2.34 H new ATOM 655 N GLY A 45 3.316 -4.002 0.136 1.00 0.91 N ATOM 656 CA GLY A 45 2.021 -4.038 -0.558 1.00 1.22 C ATOM 657 C GLY A 45 2.012 -3.625 -2.036 1.00 1.37 C ATOM 658 O GLY A 45 2.039 -4.481 -2.916 1.00 2.06 O ATOM 0 H GLY A 45 3.362 -3.292 0.867 1.00 0.91 H new ATOM 0 HA2 GLY A 45 1.626 -5.052 -0.487 1.00 1.22 H new ATOM 0 HA3 GLY A 45 1.330 -3.389 -0.020 1.00 1.22 H new ATOM 662 N TRP A 46 1.947 -2.316 -2.306 1.00 1.20 N ATOM 663 CA TRP A 46 1.284 -1.712 -3.481 1.00 1.11 C ATOM 664 C TRP A 46 -0.247 -1.898 -3.476 1.00 0.93 C ATOM 665 O TRP A 46 -0.782 -2.888 -2.973 1.00 1.03 O ATOM 666 CB TRP A 46 1.955 -2.078 -4.823 1.00 1.48 C ATOM 667 CG TRP A 46 1.307 -1.557 -6.070 1.00 1.35 C ATOM 668 CD1 TRP A 46 1.664 -0.441 -6.746 1.00 1.55 C ATOM 669 CD2 TRP A 46 0.169 -2.111 -6.802 1.00 1.15 C ATOM 670 NE1 TRP A 46 0.863 -0.295 -7.864 1.00 1.49 N ATOM 671 CE2 TRP A 46 -0.084 -1.292 -7.942 1.00 1.22 C ATOM 672 CE3 TRP A 46 -0.704 -3.202 -6.591 1.00 1.10 C ATOM 673 CZ2 TRP A 46 -1.135 -1.549 -8.834 1.00 1.20 C ATOM 674 CZ3 TRP A 46 -1.767 -3.467 -7.473 1.00 1.14 C ATOM 675 CH2 TRP A 46 -1.982 -2.643 -8.592 1.00 1.15 C ATOM 0 H TRP A 46 2.368 -1.618 -1.693 1.00 1.20 H new ATOM 0 HA TRP A 46 1.438 -0.637 -3.382 1.00 1.11 H new ATOM 0 HB2 TRP A 46 2.983 -1.716 -4.798 1.00 1.48 H new ATOM 0 HB3 TRP A 46 2.002 -3.165 -4.894 1.00 1.48 H new ATOM 0 HD1 TRP A 46 2.455 0.234 -6.456 1.00 1.55 H new ATOM 0 HE1 TRP A 46 0.961 0.457 -8.546 1.00 1.49 H new ATOM 0 HE3 TRP A 46 -0.552 -3.844 -5.736 1.00 1.10 H new ATOM 0 HZ2 TRP A 46 -1.291 -0.915 -9.694 1.00 1.20 H new ATOM 0 HZ3 TRP A 46 -2.421 -4.307 -7.290 1.00 1.14 H new ATOM 0 HH2 TRP A 46 -2.799 -2.852 -9.266 1.00 1.15 H new ATOM 686 N CYS A 47 -0.954 -0.923 -4.056 1.00 0.84 N ATOM 687 CA CYS A 47 -2.408 -0.884 -4.211 1.00 0.72 C ATOM 688 C CYS A 47 -2.808 -0.345 -5.598 1.00 0.82 C ATOM 689 O CYS A 47 -2.000 0.302 -6.271 1.00 1.30 O ATOM 690 CB CYS A 47 -2.954 0.019 -3.103 1.00 0.68 C ATOM 691 SG CYS A 47 -2.635 1.756 -3.511 1.00 0.66 S ATOM 0 H CYS A 47 -0.502 -0.098 -4.450 1.00 0.84 H new ATOM 0 HA CYS A 47 -2.823 -1.889 -4.134 1.00 0.72 H new ATOM 0 HB2 CYS A 47 -4.025 -0.145 -2.983 1.00 0.68 H new ATOM 0 HB3 CYS A 47 -2.484 -0.233 -2.152 1.00 0.68 H new ATOM 0 HG CYS A 47 -2.703 2.475 -2.430 1.00 0.66 H new ATOM 696 N ARG A 48 -4.077 -0.523 -5.995 1.00 0.85 N ATOM 697 CA ARG A 48 -4.628 -0.186 -7.331 1.00 1.04 C ATOM 698 C ARG A 48 -4.759 1.320 -7.657 1.00 1.25 C ATOM 699 O ARG A 48 -5.513 1.703 -8.558 1.00 1.62 O ATOM 700 CB ARG A 48 -5.930 -0.984 -7.564 1.00 1.22 C ATOM 701 CG ARG A 48 -5.649 -2.482 -7.767 1.00 1.36 C ATOM 702 CD ARG A 48 -6.940 -3.281 -7.977 1.00 2.10 C ATOM 703 NE ARG A 48 -6.648 -4.712 -8.180 1.00 2.89 N ATOM 704 CZ ARG A 48 -7.469 -5.734 -8.016 1.00 3.67 C ATOM 705 NH1 ARG A 48 -8.722 -5.588 -7.703 1.00 3.98 N ATOM 706 NH2 ARG A 48 -6.997 -6.937 -8.163 1.00 4.75 N ATOM 0 H ARG A 48 -4.782 -0.921 -5.374 1.00 0.85 H new ATOM 0 HA ARG A 48 -3.877 -0.497 -8.058 1.00 1.04 H new ATOM 0 HB2 ARG A 48 -6.596 -0.851 -6.712 1.00 1.22 H new ATOM 0 HB3 ARG A 48 -6.448 -0.589 -8.438 1.00 1.22 H new ATOM 0 HG2 ARG A 48 -4.995 -2.615 -8.629 1.00 1.36 H new ATOM 0 HG3 ARG A 48 -5.117 -2.873 -6.900 1.00 1.36 H new ATOM 0 HD2 ARG A 48 -7.593 -3.158 -7.113 1.00 2.10 H new ATOM 0 HD3 ARG A 48 -7.478 -2.890 -8.841 1.00 2.10 H new ATOM 0 HE ARG A 48 -5.701 -4.940 -8.483 1.00 2.89 H new ATOM 0 HH11 ARG A 48 -9.110 -4.654 -7.573 1.00 3.98 H new ATOM 0 HH12 ARG A 48 -9.318 -6.408 -7.587 1.00 3.98 H new ATOM 0 HH21 ARG A 48 -6.014 -7.074 -8.399 1.00 4.75 H new ATOM 0 HH22 ARG A 48 -7.610 -7.744 -8.042 1.00 4.75 H new ATOM 720 N LEU A 49 -3.982 2.189 -7.005 1.00 1.30 N ATOM 721 CA LEU A 49 -3.722 3.548 -7.495 1.00 1.66 C ATOM 722 C LEU A 49 -2.641 3.498 -8.600 1.00 2.19 C ATOM 723 O LEU A 49 -1.442 3.539 -8.314 1.00 2.80 O ATOM 724 CB LEU A 49 -3.371 4.436 -6.284 1.00 2.42 C ATOM 725 CG LEU A 49 -3.124 5.923 -6.609 1.00 3.74 C ATOM 726 CD1 LEU A 49 -4.351 6.602 -7.221 1.00 4.38 C ATOM 727 CD2 LEU A 49 -2.760 6.665 -5.323 1.00 4.90 C ATOM 0 H LEU A 49 -3.516 1.972 -6.124 1.00 1.30 H new ATOM 0 HA LEU A 49 -4.597 3.994 -7.967 1.00 1.66 H new ATOM 0 HB2 LEU A 49 -4.181 4.369 -5.558 1.00 2.42 H new ATOM 0 HB3 LEU A 49 -2.479 4.033 -5.804 1.00 2.42 H new ATOM 0 HG LEU A 49 -2.315 5.962 -7.338 1.00 3.74 H new ATOM 0 HD11 LEU A 49 -4.122 7.647 -7.430 1.00 4.38 H new ATOM 0 HD12 LEU A 49 -4.622 6.097 -8.148 1.00 4.38 H new ATOM 0 HD13 LEU A 49 -5.185 6.546 -6.521 1.00 4.38 H new ATOM 0 HD21 LEU A 49 -2.584 7.717 -5.547 1.00 4.90 H new ATOM 0 HD22 LEU A 49 -3.579 6.578 -4.609 1.00 4.90 H new ATOM 0 HD23 LEU A 49 -1.857 6.230 -4.895 1.00 4.90 H new