USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 281 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 1 GLY N :NH3+ 172:sc= 0.894 (180deg=0.848) USER MOD Single : A 5 ASN : amide:sc= 0.367 X(o=0.37,f=0) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.275 F(o=-1.7!,f=-0.28) USER MOD Single : A 14 LYS NZ :NH3+ -132:sc= 0.185 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -1.9! C(o=-1.9!,f=-3.1!) USER MOD Single : A 17 ASN : amide:sc= -0.268 K(o=-0.27,f=-1.7!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -3.06 F(o=-4.3!,f=-3.1) USER MOD Single : A 20 LYS NZ :NH3+ 147:sc= -1.78! (180deg=-3.4!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0426) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0631) USER MOD Single : A 38 LYS NZ :NH3+ 170:sc=-0.00196 (180deg=-0.111) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.087 -0.476 5.874 1.00 1.75 N ATOM 2 CA GLY A 1 3.792 -1.927 5.934 1.00 0.95 C ATOM 3 C GLY A 1 2.533 -2.283 5.176 1.00 1.06 C ATOM 4 O GLY A 1 2.104 -1.528 4.307 1.00 2.12 O ATOM 0 H1 GLY A 1 4.876 -0.255 6.514 1.00 1.75 H new ATOM 0 H2 GLY A 1 4.347 -0.214 4.901 1.00 1.75 H new ATOM 0 H3 GLY A 1 3.245 0.062 6.164 1.00 1.75 H new ATOM 0 HA2 GLY A 1 4.633 -2.485 5.522 1.00 0.95 H new ATOM 0 HA3 GLY A 1 3.687 -2.232 6.975 1.00 0.95 H new ATOM 10 N PHE A 2 1.950 -3.438 5.511 1.00 0.58 N ATOM 11 CA PHE A 2 0.724 -3.943 4.876 1.00 0.59 C ATOM 12 C PHE A 2 0.956 -4.304 3.414 1.00 0.60 C ATOM 13 O PHE A 2 0.010 -4.545 2.662 1.00 0.84 O ATOM 14 CB PHE A 2 -0.419 -2.929 4.972 1.00 0.66 C ATOM 15 CG PHE A 2 -0.739 -2.497 6.371 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.410 -1.229 6.811 1.00 0.78 C ATOM 17 CD2 PHE A 2 -1.383 -3.359 7.238 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.717 -0.826 8.095 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.694 -2.967 8.523 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.363 -1.697 8.954 1.00 0.99 C ATOM 0 H PHE A 2 2.317 -4.055 6.236 1.00 0.58 H new ATOM 0 HA PHE A 2 0.443 -4.844 5.421 1.00 0.59 H new ATOM 0 HB2 PHE A 2 -0.161 -2.050 4.382 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -1.313 -3.362 4.524 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.093 -0.546 6.143 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -1.646 -4.352 6.905 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.454 0.167 8.428 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -2.195 -3.652 9.191 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.608 -1.385 9.959 1.00 0.99 H new ATOM 30 N GLY A 3 2.215 -4.364 3.030 1.00 0.67 N ATOM 31 CA GLY A 3 2.565 -4.632 1.656 1.00 0.77 C ATOM 32 C GLY A 3 3.955 -4.141 1.332 1.00 0.66 C ATOM 33 O GLY A 3 4.890 -4.934 1.243 1.00 0.89 O ATOM 0 H GLY A 3 3.011 -4.230 3.653 1.00 0.67 H new ATOM 0 HA2 GLY A 3 2.503 -5.704 1.466 1.00 0.77 H new ATOM 0 HA3 GLY A 3 1.845 -4.149 0.995 1.00 0.77 H new ATOM 37 N CYS A 4 4.097 -2.833 1.172 1.00 0.59 N ATOM 38 CA CYS A 4 5.378 -2.234 0.861 1.00 0.61 C ATOM 39 C CYS A 4 6.345 -2.379 2.039 1.00 0.69 C ATOM 40 O CYS A 4 6.333 -1.576 2.968 1.00 1.67 O ATOM 41 CB CYS A 4 5.179 -0.758 0.528 1.00 0.67 C ATOM 42 SG CYS A 4 3.658 -0.398 -0.407 1.00 1.06 S ATOM 0 H CYS A 4 3.331 -2.165 1.254 1.00 0.59 H new ATOM 0 HA CYS A 4 5.808 -2.749 0.002 1.00 0.61 H new ATOM 0 HB2 CYS A 4 5.164 -0.187 1.456 1.00 0.67 H new ATOM 0 HB3 CYS A 4 6.036 -0.409 -0.047 1.00 0.67 H new ATOM 47 N ASN A 5 7.169 -3.416 1.997 1.00 0.79 N ATOM 48 CA ASN A 5 8.152 -3.665 3.049 1.00 0.74 C ATOM 49 C ASN A 5 9.509 -3.102 2.659 1.00 0.83 C ATOM 50 O ASN A 5 10.520 -3.804 2.677 1.00 1.36 O ATOM 51 CB ASN A 5 8.270 -5.169 3.322 1.00 0.79 C ATOM 52 CG ASN A 5 7.155 -5.699 4.194 1.00 0.85 C ATOM 53 OD1 ASN A 5 7.271 -5.739 5.417 1.00 1.68 O ATOM 54 ND2 ASN A 5 6.070 -6.115 3.575 1.00 1.09 N ATOM 0 H ASN A 5 7.178 -4.103 1.243 1.00 0.79 H new ATOM 0 HA ASN A 5 7.814 -3.165 3.957 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.269 -5.706 2.374 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.227 -5.372 3.802 1.00 0.79 H new ATOM 0 HD21 ASN A 5 5.287 -6.487 4.113 1.00 1.09 H new ATOM 0 HD22 ASN A 5 6.012 -6.065 2.558 1.00 1.09 H new ATOM 61 N GLY A 6 9.528 -1.835 2.303 1.00 0.55 N ATOM 62 CA GLY A 6 10.750 -1.218 1.852 1.00 0.55 C ATOM 63 C GLY A 6 10.876 -1.290 0.347 1.00 0.44 C ATOM 64 O GLY A 6 10.229 -2.127 -0.283 1.00 0.50 O ATOM 0 H GLY A 6 8.715 -1.219 2.318 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.774 -0.176 2.172 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.603 -1.714 2.315 1.00 0.55 H new ATOM 68 N PRO A 7 11.685 -0.407 -0.256 1.00 0.44 N ATOM 69 CA PRO A 7 11.936 -0.376 -1.705 1.00 0.51 C ATOM 70 C PRO A 7 12.231 -1.753 -2.298 1.00 0.58 C ATOM 71 O PRO A 7 11.765 -2.086 -3.387 1.00 0.72 O ATOM 72 CB PRO A 7 13.188 0.503 -1.837 1.00 0.58 C ATOM 73 CG PRO A 7 13.594 0.890 -0.451 1.00 0.61 C ATOM 74 CD PRO A 7 12.403 0.670 0.429 1.00 0.55 C ATOM 0 HA PRO A 7 11.059 -0.010 -2.240 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.990 -0.040 -2.337 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.978 1.387 -2.439 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.439 0.289 -0.114 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.911 1.932 -0.418 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.695 0.383 1.439 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.794 1.570 0.517 1.00 0.55 H new ATOM 82 N TRP A 8 13.013 -2.540 -1.568 1.00 0.64 N ATOM 83 CA TRP A 8 13.433 -3.870 -2.005 1.00 0.82 C ATOM 84 C TRP A 8 12.224 -4.741 -2.318 1.00 0.73 C ATOM 85 O TRP A 8 12.273 -5.623 -3.176 1.00 0.87 O ATOM 86 CB TRP A 8 14.254 -4.546 -0.906 1.00 1.03 C ATOM 87 CG TRP A 8 15.033 -3.591 -0.052 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.537 -2.806 0.945 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.439 -3.332 -0.106 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.546 -2.068 1.511 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.725 -2.376 0.885 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.483 -3.812 -0.898 1.00 1.99 C ATOM 93 CZ2 TRP A 8 18.012 -1.895 1.108 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.761 -3.335 -0.677 1.00 2.50 C ATOM 95 CH2 TRP A 8 19.016 -2.385 0.319 1.00 2.60 C ATOM 0 H TRP A 8 13.376 -2.274 -0.653 1.00 0.64 H new ATOM 0 HA TRP A 8 14.037 -3.755 -2.905 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.584 -5.123 -0.269 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.945 -5.253 -1.365 1.00 1.03 H new ATOM 0 HD1 TRP A 8 13.500 -2.770 1.246 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.436 -1.399 2.273 1.00 1.38 H new ATOM 0 HE3 TRP A 8 17.295 -4.543 -1.670 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.210 -1.162 1.876 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.577 -3.701 -1.283 1.00 2.50 H new ATOM 0 HH2 TRP A 8 20.026 -2.032 0.467 1.00 2.60 H new ATOM 106 N GLN A 9 11.146 -4.485 -1.599 1.00 0.64 N ATOM 107 CA GLN A 9 9.918 -5.238 -1.745 1.00 0.79 C ATOM 108 C GLN A 9 8.946 -4.463 -2.618 1.00 0.82 C ATOM 109 O GLN A 9 8.588 -4.903 -3.713 1.00 1.45 O ATOM 110 CB GLN A 9 9.296 -5.463 -0.371 1.00 1.02 C ATOM 111 CG GLN A 9 10.260 -6.055 0.641 1.00 0.92 C ATOM 112 CD GLN A 9 9.999 -7.521 0.927 1.00 1.36 C ATOM 113 OE1 GLN A 9 8.740 -7.935 0.846 1.00 1.86 O flip ATOM 114 NE2 GLN A 9 10.921 -8.277 1.230 1.00 2.02 N flip ATOM 0 H GLN A 9 11.100 -3.747 -0.896 1.00 0.64 H new ATOM 0 HA GLN A 9 10.135 -6.199 -2.210 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.921 -4.513 0.009 1.00 1.02 H new ATOM 0 HB3 GLN A 9 8.437 -6.126 -0.474 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.279 -5.939 0.273 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.191 -5.492 1.572 1.00 0.92 H new ATOM 0 HE21 GLN A 9 11.876 -7.922 1.282 1.00 2.02 H new ATOM 0 HE22 GLN A 9 10.731 -9.259 1.429 1.00 2.02 H new ATOM 123 N GLU A 10 8.552 -3.295 -2.108 1.00 0.51 N ATOM 124 CA GLU A 10 7.619 -2.396 -2.781 1.00 0.50 C ATOM 125 C GLU A 10 6.436 -3.171 -3.364 1.00 0.52 C ATOM 126 O GLU A 10 6.132 -3.069 -4.554 1.00 0.85 O ATOM 127 CB GLU A 10 8.344 -1.605 -3.874 1.00 0.56 C ATOM 128 CG GLU A 10 7.864 -0.168 -3.993 1.00 0.65 C ATOM 129 CD GLU A 10 8.476 0.562 -5.169 1.00 1.27 C ATOM 130 OE1 GLU A 10 9.673 0.914 -5.095 1.00 1.65 O ATOM 131 OE2 GLU A 10 7.772 0.793 -6.174 1.00 1.86 O ATOM 0 H GLU A 10 8.876 -2.945 -1.207 1.00 0.51 H new ATOM 0 HA GLU A 10 7.226 -1.693 -2.046 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.414 -1.608 -3.666 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.204 -2.108 -4.831 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.779 -0.160 -4.092 1.00 0.65 H new ATOM 0 HG3 GLU A 10 8.104 0.367 -3.074 1.00 0.65 H new ATOM 138 N ASP A 11 5.793 -3.964 -2.512 1.00 0.55 N ATOM 139 CA ASP A 11 4.666 -4.796 -2.917 1.00 0.65 C ATOM 140 C ASP A 11 3.435 -3.938 -3.191 1.00 0.81 C ATOM 141 O ASP A 11 2.603 -3.719 -2.309 1.00 1.37 O ATOM 142 CB ASP A 11 4.359 -5.830 -1.832 1.00 0.69 C ATOM 143 CG ASP A 11 5.525 -6.759 -1.549 1.00 1.39 C ATOM 144 OD1 ASP A 11 6.351 -6.432 -0.671 1.00 2.14 O ATOM 145 OD2 ASP A 11 5.640 -7.808 -2.220 1.00 1.72 O ATOM 0 H ASP A 11 6.038 -4.047 -1.525 1.00 0.55 H new ATOM 0 HA ASP A 11 4.933 -5.317 -3.836 1.00 0.65 H new ATOM 0 HB2 ASP A 11 4.083 -5.313 -0.913 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.496 -6.422 -2.136 1.00 0.69 H new ATOM 150 N ASP A 12 3.332 -3.470 -4.428 1.00 0.69 N ATOM 151 CA ASP A 12 2.284 -2.537 -4.836 1.00 0.85 C ATOM 152 C ASP A 12 0.889 -3.132 -4.691 1.00 0.65 C ATOM 153 O ASP A 12 0.048 -2.598 -3.965 1.00 0.75 O ATOM 154 CB ASP A 12 2.506 -2.108 -6.289 1.00 1.17 C ATOM 155 CG ASP A 12 1.395 -1.224 -6.812 1.00 1.59 C ATOM 156 OD1 ASP A 12 1.310 -0.052 -6.388 1.00 2.02 O ATOM 157 OD2 ASP A 12 0.598 -1.690 -7.657 1.00 2.01 O ATOM 0 H ASP A 12 3.973 -3.726 -5.180 1.00 0.69 H new ATOM 0 HA ASP A 12 2.346 -1.674 -4.174 1.00 0.85 H new ATOM 0 HB2 ASP A 12 3.455 -1.577 -6.366 1.00 1.17 H new ATOM 0 HB3 ASP A 12 2.586 -2.995 -6.918 1.00 1.17 H new ATOM 162 N LEU A 13 0.646 -4.242 -5.370 1.00 0.47 N ATOM 163 CA LEU A 13 -0.682 -4.822 -5.406 1.00 0.35 C ATOM 164 C LEU A 13 -1.035 -5.461 -4.072 1.00 0.27 C ATOM 165 O LEU A 13 -2.196 -5.477 -3.684 1.00 0.28 O ATOM 166 CB LEU A 13 -0.788 -5.851 -6.523 1.00 0.41 C ATOM 167 CG LEU A 13 -2.181 -6.465 -6.698 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.154 -5.431 -7.245 1.00 0.47 C ATOM 169 CD2 LEU A 13 -2.122 -7.685 -7.603 1.00 0.54 C ATOM 0 H LEU A 13 1.349 -4.756 -5.901 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.392 -4.018 -5.601 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.493 -5.381 -7.461 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.074 -6.652 -6.330 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.540 -6.788 -5.721 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.138 -5.884 -7.363 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.221 -4.592 -6.552 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.800 -5.075 -8.212 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -3.122 -8.105 -7.713 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.741 -7.394 -8.582 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.461 -8.432 -7.164 1.00 0.54 H new ATOM 181 N LYS A 14 -0.036 -5.979 -3.368 1.00 0.27 N ATOM 182 CA LYS A 14 -0.264 -6.580 -2.056 1.00 0.29 C ATOM 183 C LYS A 14 -0.762 -5.508 -1.093 1.00 0.29 C ATOM 184 O LYS A 14 -1.686 -5.731 -0.310 1.00 0.31 O ATOM 185 CB LYS A 14 1.026 -7.214 -1.519 1.00 0.36 C ATOM 186 CG LYS A 14 0.824 -8.573 -0.855 1.00 0.98 C ATOM 187 CD LYS A 14 -0.185 -8.522 0.286 1.00 0.82 C ATOM 188 CE LYS A 14 0.338 -7.741 1.484 1.00 1.05 C ATOM 189 NZ LYS A 14 -0.712 -7.568 2.523 1.00 1.82 N ATOM 0 H LYS A 14 0.935 -5.996 -3.680 1.00 0.27 H new ATOM 0 HA LYS A 14 -1.014 -7.365 -2.150 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.733 -7.325 -2.341 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.480 -6.534 -0.798 1.00 0.36 H new ATOM 0 HG2 LYS A 14 0.487 -9.292 -1.602 1.00 0.98 H new ATOM 0 HG3 LYS A 14 1.780 -8.933 -0.474 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -1.108 -8.064 -0.069 1.00 0.82 H new ATOM 0 HD3 LYS A 14 -0.431 -9.537 0.596 1.00 0.82 H new ATOM 0 HE2 LYS A 14 1.194 -8.262 1.913 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.691 -6.763 1.156 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 -0.741 -6.573 2.825 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 -1.636 -7.838 2.131 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 -0.493 -8.172 3.341 1.00 1.82 H new ATOM 203 N CYS A 15 -0.147 -4.340 -1.173 1.00 0.32 N ATOM 204 CA CYS A 15 -0.565 -3.190 -0.388 1.00 0.35 C ATOM 205 C CYS A 15 -1.984 -2.776 -0.767 1.00 0.27 C ATOM 206 O CYS A 15 -2.826 -2.510 0.095 1.00 0.28 O ATOM 207 CB CYS A 15 0.419 -2.046 -0.620 1.00 0.46 C ATOM 208 SG CYS A 15 -0.073 -0.465 0.085 1.00 1.33 S ATOM 0 H CYS A 15 0.653 -4.162 -1.781 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.567 -3.449 0.671 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.386 -2.328 -0.203 1.00 0.46 H new ATOM 0 HB3 CYS A 15 0.560 -1.920 -1.693 1.00 0.46 H new ATOM 213 N HIS A 16 -2.243 -2.752 -2.068 1.00 0.23 N ATOM 214 CA HIS A 16 -3.571 -2.471 -2.600 1.00 0.20 C ATOM 215 C HIS A 16 -4.582 -3.493 -2.075 1.00 0.20 C ATOM 216 O HIS A 16 -5.643 -3.126 -1.572 1.00 0.22 O ATOM 217 CB HIS A 16 -3.495 -2.493 -4.135 1.00 0.25 C ATOM 218 CG HIS A 16 -4.799 -2.316 -4.851 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.264 -1.097 -5.291 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.717 -3.226 -5.237 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.414 -1.268 -5.915 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.712 -2.551 -5.900 1.00 0.37 N ATOM 0 H HIS A 16 -1.539 -2.927 -2.785 1.00 0.23 H new ATOM 0 HA HIS A 16 -3.908 -1.487 -2.273 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -2.814 -1.706 -4.458 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.056 -3.441 -4.445 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.677 -4.290 -5.057 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.011 -0.487 -6.363 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.544 -2.973 -6.312 1.00 0.37 H new ATOM 231 N ASN A 17 -4.225 -4.768 -2.187 1.00 0.21 N ATOM 232 CA ASN A 17 -5.059 -5.879 -1.726 1.00 0.25 C ATOM 233 C ASN A 17 -5.370 -5.795 -0.236 1.00 0.25 C ATOM 234 O ASN A 17 -6.428 -6.247 0.204 1.00 0.31 O ATOM 235 CB ASN A 17 -4.385 -7.221 -2.038 1.00 0.30 C ATOM 236 CG ASN A 17 -4.531 -7.626 -3.490 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.503 -7.266 -4.154 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.570 -8.384 -3.993 1.00 0.42 N ATOM 0 H ASN A 17 -3.342 -5.065 -2.603 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.004 -5.808 -2.265 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.326 -7.158 -1.788 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.817 -7.996 -1.404 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.619 -8.691 -4.964 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.781 -8.661 -3.409 1.00 0.42 H new ATOM 245 N HIS A 18 -4.458 -5.218 0.541 1.00 0.24 N ATOM 246 CA HIS A 18 -4.680 -5.055 1.971 1.00 0.27 C ATOM 247 C HIS A 18 -5.924 -4.212 2.225 1.00 0.24 C ATOM 248 O HIS A 18 -6.817 -4.611 2.974 1.00 0.32 O ATOM 249 CB HIS A 18 -3.444 -4.427 2.647 1.00 0.31 C ATOM 250 CG HIS A 18 -3.751 -3.685 3.916 1.00 0.35 C ATOM 251 ND1 HIS A 18 -3.703 -2.364 4.186 1.00 0.42 N flip ATOM 252 CD2 HIS A 18 -4.209 -4.292 5.066 1.00 0.36 C flip ATOM 253 CE1 HIS A 18 -4.133 -2.195 5.476 1.00 0.46 C flip ATOM 254 NE2 HIS A 18 -4.437 -3.373 5.985 1.00 0.43 N flip ATOM 0 H HIS A 18 -3.564 -4.858 0.206 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.840 -6.040 2.409 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.723 -5.215 2.865 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.967 -3.743 1.945 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -4.358 -5.354 5.195 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.210 -1.250 5.993 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -4.788 -3.544 6.927 1.00 0.43 H new ATOM 263 N CYS A 19 -5.987 -3.059 1.582 1.00 0.17 N ATOM 264 CA CYS A 19 -7.080 -2.131 1.808 1.00 0.18 C ATOM 265 C CYS A 19 -8.327 -2.530 1.034 1.00 0.17 C ATOM 266 O CYS A 19 -9.406 -2.000 1.271 1.00 0.23 O ATOM 267 CB CYS A 19 -6.636 -0.711 1.478 1.00 0.21 C ATOM 268 SG CYS A 19 -5.606 0.012 2.798 1.00 0.43 S ATOM 0 H CYS A 19 -5.296 -2.744 0.901 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.349 -2.167 2.864 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.076 -0.715 0.543 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.514 -0.085 1.320 1.00 0.21 H new ATOM 273 N LYS A 20 -8.180 -3.486 0.130 1.00 0.22 N ATOM 274 CA LYS A 20 -9.331 -4.058 -0.558 1.00 0.30 C ATOM 275 C LYS A 20 -10.258 -4.736 0.441 1.00 0.32 C ATOM 276 O LYS A 20 -11.476 -4.742 0.274 1.00 0.42 O ATOM 277 CB LYS A 20 -8.894 -5.084 -1.599 1.00 0.43 C ATOM 278 CG LYS A 20 -8.039 -4.517 -2.715 1.00 0.58 C ATOM 279 CD LYS A 20 -8.815 -3.596 -3.641 1.00 0.37 C ATOM 280 CE LYS A 20 -9.643 -4.366 -4.669 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.758 -5.142 -4.058 1.00 0.98 N ATOM 0 H LYS A 20 -7.281 -3.882 -0.145 1.00 0.22 H new ATOM 0 HA LYS A 20 -9.855 -3.244 -1.058 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.338 -5.877 -1.099 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -9.782 -5.543 -2.035 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.202 -3.969 -2.283 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.617 -5.337 -3.296 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.475 -2.962 -3.049 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.119 -2.936 -4.159 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.052 -3.665 -5.396 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -8.991 -5.047 -5.215 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.563 -5.169 -4.716 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.439 -6.112 -3.861 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.052 -4.687 -3.170 1.00 0.98 H new ATOM 295 N SER A 21 -9.667 -5.303 1.486 1.00 0.33 N ATOM 296 CA SER A 21 -10.419 -6.044 2.485 1.00 0.44 C ATOM 297 C SER A 21 -11.016 -5.112 3.540 1.00 0.40 C ATOM 298 O SER A 21 -11.915 -5.502 4.287 1.00 0.50 O ATOM 299 CB SER A 21 -9.510 -7.074 3.152 1.00 0.57 C ATOM 300 OG SER A 21 -8.837 -7.858 2.181 1.00 1.35 O ATOM 0 H SER A 21 -8.663 -5.262 1.662 1.00 0.33 H new ATOM 0 HA SER A 21 -11.243 -6.552 1.984 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.781 -6.567 3.784 1.00 0.57 H new ATOM 0 HB3 SER A 21 -10.101 -7.720 3.801 1.00 0.57 H new ATOM 0 HG SER A 21 -8.259 -8.510 2.630 1.00 1.35 H new ATOM 306 N ILE A 22 -10.528 -3.880 3.595 1.00 0.31 N ATOM 307 CA ILE A 22 -10.986 -2.934 4.601 1.00 0.32 C ATOM 308 C ILE A 22 -12.224 -2.185 4.105 1.00 0.32 C ATOM 309 O ILE A 22 -12.309 -1.841 2.924 1.00 0.36 O ATOM 310 CB ILE A 22 -9.882 -1.924 4.986 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.582 -2.643 5.352 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.331 -1.061 6.157 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.452 -1.699 5.690 1.00 0.41 C ATOM 0 H ILE A 22 -9.819 -3.515 2.959 1.00 0.31 H new ATOM 0 HA ILE A 22 -11.242 -3.507 5.492 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.700 -1.289 4.119 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.765 -3.299 6.203 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.279 -3.278 4.519 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.540 -0.356 6.414 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.231 -0.512 5.880 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.544 -1.696 7.017 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.560 -2.274 5.940 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.243 -1.060 4.832 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.736 -1.081 6.542 1.00 0.41 H new ATOM 325 N LYS A 23 -13.144 -1.933 5.046 1.00 0.36 N ATOM 326 CA LYS A 23 -14.485 -1.351 4.807 1.00 0.40 C ATOM 327 C LYS A 23 -14.769 -0.942 3.357 1.00 0.40 C ATOM 328 O LYS A 23 -15.168 -1.774 2.541 1.00 0.46 O ATOM 329 CB LYS A 23 -14.741 -0.170 5.757 1.00 0.44 C ATOM 330 CG LYS A 23 -13.506 0.661 6.073 1.00 0.47 C ATOM 331 CD LYS A 23 -13.757 1.657 7.194 1.00 0.64 C ATOM 332 CE LYS A 23 -14.876 2.631 6.862 1.00 1.04 C ATOM 333 NZ LYS A 23 -15.147 3.570 7.983 1.00 1.92 N ATOM 0 H LYS A 23 -12.975 -2.134 6.032 1.00 0.36 H new ATOM 0 HA LYS A 23 -15.183 -2.161 5.017 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.497 0.479 5.315 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -15.155 -0.553 6.690 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.687 -0.001 6.354 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -13.191 1.196 5.177 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -14.008 1.117 8.107 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -12.841 2.214 7.394 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.610 3.198 5.970 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.783 2.075 6.627 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -15.916 4.217 7.716 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -15.426 3.031 8.828 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -14.289 4.120 8.191 1.00 1.92 H new ATOM 347 N GLY A 24 -14.568 0.329 3.037 1.00 0.41 N ATOM 348 CA GLY A 24 -14.897 0.811 1.713 1.00 0.50 C ATOM 349 C GLY A 24 -13.688 1.314 0.964 1.00 0.39 C ATOM 350 O GLY A 24 -13.821 2.014 -0.039 1.00 0.43 O ATOM 0 H GLY A 24 -14.184 1.032 3.669 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.365 0.008 1.144 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.630 1.614 1.794 1.00 0.50 H new ATOM 354 N TYR A 25 -12.507 0.960 1.450 1.00 0.31 N ATOM 355 CA TYR A 25 -11.265 1.374 0.806 1.00 0.28 C ATOM 356 C TYR A 25 -11.192 0.811 -0.610 1.00 0.30 C ATOM 357 O TYR A 25 -11.416 -0.382 -0.834 1.00 0.43 O ATOM 358 CB TYR A 25 -10.041 0.903 1.596 1.00 0.30 C ATOM 359 CG TYR A 25 -9.894 1.492 2.984 1.00 0.33 C ATOM 360 CD1 TYR A 25 -10.818 2.390 3.504 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.815 1.135 3.781 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.667 2.914 4.773 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.658 1.653 5.049 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.587 2.541 5.542 1.00 0.46 C ATOM 365 OH TYR A 25 -9.432 3.059 6.806 1.00 0.54 O ATOM 0 H TYR A 25 -12.381 0.389 2.286 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.261 2.463 0.773 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.083 -0.183 1.684 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.146 1.142 1.022 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.668 2.683 2.906 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.084 0.437 3.400 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.393 3.613 5.161 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -7.810 1.363 5.652 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.619 2.692 7.213 1.00 0.54 H new ATOM 375 N LYS A 26 -10.883 1.679 -1.557 1.00 0.24 N ATOM 376 CA LYS A 26 -10.813 1.306 -2.959 1.00 0.28 C ATOM 377 C LYS A 26 -9.471 0.660 -3.284 1.00 0.25 C ATOM 378 O LYS A 26 -9.400 -0.312 -4.037 1.00 0.29 O ATOM 379 CB LYS A 26 -11.031 2.550 -3.818 1.00 0.34 C ATOM 380 CG LYS A 26 -10.657 2.380 -5.276 1.00 0.45 C ATOM 381 CD LYS A 26 -10.974 3.634 -6.071 1.00 0.69 C ATOM 382 CE LYS A 26 -10.257 3.646 -7.408 1.00 1.03 C ATOM 383 NZ LYS A 26 -10.576 2.447 -8.228 1.00 1.74 N ATOM 0 H LYS A 26 -10.674 2.661 -1.376 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.592 0.574 -3.173 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.080 2.839 -3.756 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.449 3.371 -3.400 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.594 2.153 -5.358 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.198 1.532 -5.697 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -12.050 3.699 -6.234 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -10.685 4.513 -5.495 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.534 4.545 -7.959 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -9.181 3.694 -7.241 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.204 2.576 -9.191 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -10.140 1.606 -7.798 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -11.607 2.319 -8.269 1.00 1.74 H new ATOM 397 N GLY A 27 -8.411 1.204 -2.711 1.00 0.23 N ATOM 398 CA GLY A 27 -7.091 0.667 -2.947 1.00 0.25 C ATOM 399 C GLY A 27 -6.073 1.228 -1.984 1.00 0.22 C ATOM 400 O GLY A 27 -6.423 2.007 -1.099 1.00 0.23 O ATOM 0 H GLY A 27 -8.442 2.009 -2.086 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.119 -0.419 -2.854 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.786 0.891 -3.969 1.00 0.25 H new ATOM 404 N GLY A 28 -4.821 0.836 -2.164 1.00 0.22 N ATOM 405 CA GLY A 28 -3.752 1.313 -1.307 1.00 0.23 C ATOM 406 C GLY A 28 -2.418 1.245 -2.012 1.00 0.26 C ATOM 407 O GLY A 28 -2.181 0.316 -2.781 1.00 0.35 O ATOM 0 H GLY A 28 -4.523 0.190 -2.895 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -3.955 2.340 -1.005 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.717 0.714 -0.397 1.00 0.23 H new ATOM 411 N TYR A 29 -1.550 2.215 -1.765 1.00 0.30 N ATOM 412 CA TYR A 29 -0.292 2.302 -2.492 1.00 0.34 C ATOM 413 C TYR A 29 0.848 2.755 -1.586 1.00 0.31 C ATOM 414 O TYR A 29 0.625 3.404 -0.559 1.00 0.33 O ATOM 415 CB TYR A 29 -0.434 3.272 -3.674 1.00 0.39 C ATOM 416 CG TYR A 29 -0.618 4.725 -3.276 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.373 5.663 -3.537 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.778 5.156 -2.641 1.00 0.42 C ATOM 419 CE1 TYR A 29 0.213 6.987 -3.180 1.00 0.89 C ATOM 420 CE2 TYR A 29 -1.943 6.480 -2.279 1.00 0.47 C ATOM 421 CZ TYR A 29 -0.945 7.391 -2.551 1.00 0.69 C ATOM 422 OH TYR A 29 -1.104 8.715 -2.203 1.00 0.83 O ATOM 0 H TYR A 29 -1.692 2.949 -1.071 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.052 1.306 -2.863 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.452 3.190 -4.304 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.286 2.964 -4.281 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.283 5.351 -4.027 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.562 4.445 -2.427 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.992 7.704 -3.393 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -2.849 6.799 -1.786 1.00 0.47 H new ATOM 0 HH TYR A 29 -1.974 8.837 -1.769 1.00 0.83 H new ATOM 432 N CYS A 30 2.066 2.403 -1.981 1.00 0.32 N ATOM 433 CA CYS A 30 3.265 2.834 -1.281 1.00 0.31 C ATOM 434 C CYS A 30 3.412 4.347 -1.421 1.00 0.28 C ATOM 435 O CYS A 30 3.758 4.841 -2.492 1.00 0.37 O ATOM 436 CB CYS A 30 4.499 2.146 -1.878 1.00 0.40 C ATOM 437 SG CYS A 30 4.319 0.351 -2.173 1.00 0.58 S ATOM 0 H CYS A 30 2.247 1.813 -2.793 1.00 0.32 H new ATOM 0 HA CYS A 30 3.182 2.565 -0.228 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.745 2.631 -2.823 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.344 2.306 -1.209 1.00 0.40 H new ATOM 442 N ALA A 31 3.157 5.085 -0.346 1.00 0.28 N ATOM 443 CA ALA A 31 3.106 6.539 -0.434 1.00 0.31 C ATOM 444 C ALA A 31 4.503 7.149 -0.435 1.00 0.33 C ATOM 445 O ALA A 31 4.791 8.066 -1.200 1.00 0.42 O ATOM 446 CB ALA A 31 2.262 7.111 0.693 1.00 0.34 C ATOM 0 H ALA A 31 2.984 4.706 0.585 1.00 0.28 H new ATOM 0 HA ALA A 31 2.637 6.801 -1.383 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.235 8.198 0.612 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.248 6.717 0.625 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.697 6.830 1.652 1.00 0.34 H new ATOM 452 N LYS A 32 5.375 6.627 0.413 1.00 0.34 N ATOM 453 CA LYS A 32 6.749 7.107 0.473 1.00 0.41 C ATOM 454 C LYS A 32 7.690 6.118 -0.203 1.00 0.48 C ATOM 455 O LYS A 32 8.621 5.596 0.414 1.00 0.64 O ATOM 456 CB LYS A 32 7.176 7.353 1.922 1.00 0.59 C ATOM 457 CG LYS A 32 6.417 8.484 2.602 1.00 0.92 C ATOM 458 CD LYS A 32 6.633 9.808 1.889 1.00 1.32 C ATOM 459 CE LYS A 32 5.947 10.958 2.608 1.00 2.16 C ATOM 460 NZ LYS A 32 4.472 10.795 2.652 1.00 2.82 N ATOM 0 H LYS A 32 5.159 5.875 1.067 1.00 0.34 H new ATOM 0 HA LYS A 32 6.803 8.055 -0.062 1.00 0.41 H new ATOM 0 HB2 LYS A 32 7.033 6.436 2.494 1.00 0.59 H new ATOM 0 HB3 LYS A 32 8.242 7.579 1.944 1.00 0.59 H new ATOM 0 HG2 LYS A 32 5.353 8.249 2.621 1.00 0.92 H new ATOM 0 HG3 LYS A 32 6.743 8.570 3.639 1.00 0.92 H new ATOM 0 HD2 LYS A 32 7.701 10.011 1.816 1.00 1.32 H new ATOM 0 HD3 LYS A 32 6.252 9.738 0.870 1.00 1.32 H new ATOM 0 HE2 LYS A 32 6.333 11.030 3.625 1.00 2.16 H new ATOM 0 HE3 LYS A 32 6.192 11.895 2.107 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 4.038 11.662 3.029 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 4.114 10.617 1.692 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 4.230 9.992 3.266 1.00 2.82 H new ATOM 474 N GLY A 33 7.409 5.836 -1.463 1.00 0.61 N ATOM 475 CA GLY A 33 8.273 4.996 -2.257 1.00 0.86 C ATOM 476 C GLY A 33 7.941 3.533 -2.109 1.00 0.91 C ATOM 477 O GLY A 33 7.568 2.871 -3.073 1.00 1.69 O ATOM 0 H GLY A 33 6.585 6.180 -1.955 1.00 0.61 H new ATOM 0 HA2 GLY A 33 8.190 5.281 -3.306 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.309 5.163 -1.963 1.00 0.86 H new ATOM 481 N GLY A 34 8.045 3.040 -0.890 1.00 0.50 N ATOM 482 CA GLY A 34 7.821 1.629 -0.640 1.00 0.52 C ATOM 483 C GLY A 34 7.718 1.304 0.830 1.00 0.55 C ATOM 484 O GLY A 34 8.134 0.236 1.260 1.00 0.89 O ATOM 0 H GLY A 34 8.281 3.590 -0.064 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.905 1.317 -1.141 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.636 1.053 -1.078 1.00 0.52 H new ATOM 488 N PHE A 35 7.154 2.212 1.604 1.00 0.52 N ATOM 489 CA PHE A 35 7.019 1.996 3.041 1.00 0.61 C ATOM 490 C PHE A 35 5.562 2.083 3.472 1.00 0.63 C ATOM 491 O PHE A 35 4.886 1.067 3.643 1.00 1.09 O ATOM 492 CB PHE A 35 7.843 3.026 3.816 1.00 0.65 C ATOM 493 CG PHE A 35 9.328 2.803 3.746 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.113 3.544 2.878 1.00 0.72 C ATOM 495 CD2 PHE A 35 9.936 1.856 4.551 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.477 3.343 2.816 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.301 1.649 4.492 1.00 1.03 C ATOM 498 CZ PHE A 35 12.072 2.394 3.624 1.00 0.93 C ATOM 0 H PHE A 35 6.783 3.101 1.270 1.00 0.52 H new ATOM 0 HA PHE A 35 7.391 0.996 3.263 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.617 4.020 3.431 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.533 3.011 4.861 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.653 4.287 2.243 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.337 1.272 5.234 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.079 3.928 2.136 1.00 0.83 H new ATOM 0 HE2 PHE A 35 11.763 0.905 5.124 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.139 2.235 3.576 1.00 0.93 H new ATOM 508 N VAL A 36 5.083 3.307 3.624 1.00 0.40 N ATOM 509 CA VAL A 36 3.737 3.556 4.107 1.00 0.41 C ATOM 510 C VAL A 36 2.701 3.235 3.042 1.00 0.40 C ATOM 511 O VAL A 36 2.869 3.581 1.872 1.00 0.52 O ATOM 512 CB VAL A 36 3.582 5.021 4.573 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.194 5.967 3.562 1.00 0.71 C ATOM 514 CG2 VAL A 36 2.122 5.378 4.832 1.00 0.79 C ATOM 0 H VAL A 36 5.615 4.152 3.417 1.00 0.40 H new ATOM 0 HA VAL A 36 3.568 2.898 4.959 1.00 0.41 H new ATOM 0 HB VAL A 36 4.116 5.126 5.517 1.00 0.44 H new ATOM 0 HG11 VAL A 36 4.076 6.994 3.907 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.255 5.742 3.449 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.693 5.847 2.601 1.00 0.71 H new ATOM 0 HG21 VAL A 36 2.054 6.416 5.158 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.547 5.247 3.915 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.720 4.727 5.608 1.00 0.79 H new ATOM 524 N CYS A 37 1.643 2.567 3.458 1.00 0.37 N ATOM 525 CA CYS A 37 0.556 2.225 2.571 1.00 0.39 C ATOM 526 C CYS A 37 -0.633 3.132 2.808 1.00 0.36 C ATOM 527 O CYS A 37 -1.427 2.917 3.728 1.00 0.44 O ATOM 528 CB CYS A 37 0.164 0.763 2.747 1.00 0.49 C ATOM 529 SG CYS A 37 1.122 -0.351 1.710 1.00 1.27 S ATOM 0 H CYS A 37 1.516 2.248 4.418 1.00 0.37 H new ATOM 0 HA CYS A 37 0.892 2.368 1.544 1.00 0.39 H new ATOM 0 HB2 CYS A 37 0.295 0.481 3.792 1.00 0.49 H new ATOM 0 HB3 CYS A 37 -0.895 0.646 2.515 1.00 0.49 H new ATOM 534 N LYS A 38 -0.730 4.167 1.996 1.00 0.32 N ATOM 535 CA LYS A 38 -1.861 5.069 2.045 1.00 0.34 C ATOM 536 C LYS A 38 -2.980 4.498 1.196 1.00 0.31 C ATOM 537 O LYS A 38 -2.736 3.928 0.134 1.00 0.40 O ATOM 538 CB LYS A 38 -1.458 6.457 1.546 1.00 0.41 C ATOM 539 CG LYS A 38 -2.441 7.558 1.898 1.00 0.61 C ATOM 540 CD LYS A 38 -3.552 7.653 0.877 1.00 0.83 C ATOM 541 CE LYS A 38 -4.553 8.742 1.232 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.941 10.095 1.194 1.00 1.49 N ATOM 0 H LYS A 38 -0.033 4.404 1.290 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.204 5.172 3.074 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.483 6.710 1.962 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.343 6.421 0.463 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -2.866 7.367 2.883 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -1.916 8.511 1.956 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -3.126 7.857 -0.106 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -4.066 6.694 0.809 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -5.392 8.704 0.537 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -4.955 8.554 2.227 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.687 10.816 1.274 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -3.275 10.197 1.986 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -3.433 10.221 0.295 1.00 1.49 H new ATOM 556 N CYS A 39 -4.198 4.658 1.661 1.00 0.27 N ATOM 557 CA CYS A 39 -5.341 4.066 0.994 1.00 0.23 C ATOM 558 C CYS A 39 -6.453 5.081 0.800 1.00 0.29 C ATOM 559 O CYS A 39 -6.514 6.098 1.493 1.00 0.36 O ATOM 560 CB CYS A 39 -5.838 2.858 1.783 1.00 0.21 C ATOM 561 SG CYS A 39 -4.604 1.523 1.902 1.00 0.32 S ATOM 0 H CYS A 39 -4.425 5.193 2.499 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.027 3.734 0.005 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.116 3.177 2.787 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -6.740 2.469 1.310 1.00 0.21 H new ATOM 566 N TYR A 40 -7.333 4.793 -0.142 1.00 0.30 N ATOM 567 CA TYR A 40 -8.372 5.728 -0.534 1.00 0.39 C ATOM 568 C TYR A 40 -9.722 5.032 -0.590 1.00 0.44 C ATOM 569 O TYR A 40 -9.927 4.203 -1.493 1.00 1.15 O ATOM 570 CB TYR A 40 -8.027 6.393 -1.882 1.00 0.46 C ATOM 571 CG TYR A 40 -7.354 5.477 -2.896 1.00 0.44 C ATOM 572 CD1 TYR A 40 -6.003 5.155 -2.801 1.00 0.49 C ATOM 573 CD2 TYR A 40 -8.081 4.930 -3.952 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.403 4.320 -3.722 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.482 4.097 -4.876 1.00 0.49 C ATOM 576 CZ TYR A 40 -6.104 3.813 -4.744 1.00 0.51 C ATOM 577 OH TYR A 40 -5.547 2.965 -5.671 1.00 0.58 O ATOM 578 OXT TYR A 40 -10.571 5.311 0.282 1.00 1.15 O ATOM 0 H TYR A 40 -7.348 3.911 -0.654 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.432 6.515 0.218 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.944 6.786 -2.322 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -7.373 7.245 -1.694 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -5.415 5.565 -1.994 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -9.131 5.162 -4.049 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.357 4.073 -3.617 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -8.056 3.670 -5.685 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.226 2.710 -6.330 1.00 0.58 H new TER 588 TYR A 40