USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 284 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 20 THR OG1 : rot 180:sc= -0.0523 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.889 K(o=-0.94,f=-0.089) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.32 X(o=-0.44,f=-0.15) USER MOD Set 2.2: A 38 TYR OH : rot 165:sc= -0.123 USER MOD Single : A 4 HIS : no HD1:sc= -0.202 K(o=-0.2,f=-1.1) USER MOD Single : A 6 ASN : amide:sc= -0.63 K(o=-0.63,f=-4.1!) USER MOD Single : A 11 SER OG : rot 71:sc= 0.688 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 13 THR OG1 : rot -0:sc= 0.527 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.125 K(o=-0.12,f=-1.6!) USER MOD Single : A 29 LYS NZ :NH3+ 130:sc= -0.256 (180deg=-1.7!) USER MOD Single : A 36 SER OG : rot 24:sc= 0.475 USER MOD Single : A 45 HIS : no HD1:sc= -0.0299 X(o=-0.03,f=-0.00036) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 1.890 15.182 2.719 1.00 0.00 N ATOM 45 CA HIS A 4 0.688 15.342 1.917 1.00 0.00 C ATOM 46 C HIS A 4 0.023 13.978 1.714 1.00 0.00 C ATOM 47 O HIS A 4 0.361 13.011 2.393 1.00 0.00 O ATOM 48 CB HIS A 4 1.004 16.049 0.598 1.00 0.00 C ATOM 49 CG HIS A 4 -0.074 17.000 0.136 1.00 0.00 C ATOM 50 ND1 HIS A 4 -0.840 16.771 -0.994 1.00 0.00 N ATOM 51 CD2 HIS A 4 -0.508 18.180 0.663 1.00 0.00 C ATOM 52 CE1 HIS A 4 -1.692 17.777 -1.131 1.00 0.00 C ATOM 53 NE2 HIS A 4 -1.484 18.649 -0.104 1.00 0.00 N ATOM 0 HA HIS A 4 -0.022 15.981 2.442 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.938 16.601 0.708 1.00 0.00 H new ATOM 0 HB3 HIS A 4 1.167 15.298 -0.175 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.123 18.653 1.554 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.423 17.887 -1.918 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.994 19.519 0.050 1.00 0.00 H new ATOM 61 N PHE A 5 -0.912 13.947 0.776 1.00 0.00 N ATOM 62 CA PHE A 5 -1.657 12.729 0.502 1.00 0.00 C ATOM 63 C PHE A 5 -2.614 12.924 -0.675 1.00 0.00 C ATOM 64 O PHE A 5 -3.042 14.044 -0.953 1.00 0.00 O ATOM 65 CB PHE A 5 -2.472 12.412 1.758 1.00 0.00 C ATOM 66 CG PHE A 5 -2.002 11.161 2.504 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.988 9.957 1.870 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.600 11.252 3.800 1.00 0.00 C ATOM 69 CE1 PHE A 5 -1.554 8.796 2.562 1.00 0.00 C ATOM 70 CE2 PHE A 5 -1.165 10.090 4.492 1.00 0.00 C ATOM 71 CZ PHE A 5 -1.151 8.887 3.858 1.00 0.00 C ATOM 0 H PHE A 5 -1.171 14.745 0.196 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.970 11.922 0.247 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.425 13.265 2.434 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.518 12.284 1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.307 9.885 0.841 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.611 12.208 4.303 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.544 7.840 2.059 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.846 10.162 5.521 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.820 8.004 4.384 1.00 0.00 H new ATOM 81 N ASN A 6 -2.922 11.818 -1.336 1.00 0.00 N ATOM 82 CA ASN A 6 -3.837 11.850 -2.464 1.00 0.00 C ATOM 83 C ASN A 6 -4.200 10.418 -2.862 1.00 0.00 C ATOM 84 O ASN A 6 -3.788 9.464 -2.204 1.00 0.00 O ATOM 85 CB ASN A 6 -3.194 12.528 -3.676 1.00 0.00 C ATOM 86 CG ASN A 6 -3.630 13.990 -3.782 1.00 0.00 C ATOM 87 OD1 ASN A 6 -2.865 14.912 -3.552 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.901 14.150 -4.143 1.00 0.00 N ATOM 0 H ASN A 6 -2.554 10.894 -1.112 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.722 12.411 -2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.108 12.474 -3.594 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -3.472 11.995 -4.585 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.289 15.088 -4.242 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.487 13.334 -4.321 1.00 0.00 H new ATOM 95 N ASP A 7 -4.970 10.313 -3.935 1.00 0.00 N ATOM 96 CA ASP A 7 -5.305 9.013 -4.491 1.00 0.00 C ATOM 97 C ASP A 7 -4.093 8.086 -4.377 1.00 0.00 C ATOM 98 O ASP A 7 -3.143 8.203 -5.149 1.00 0.00 O ATOM 99 CB ASP A 7 -5.676 9.126 -5.971 1.00 0.00 C ATOM 100 CG ASP A 7 -6.679 10.233 -6.304 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.185 11.424 -6.333 1.00 0.00 O ATOM 102 OD2 ASP A 7 -7.871 9.971 -6.523 1.00 0.00 O ATOM 0 H ASP A 7 -5.371 11.107 -4.434 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.155 8.618 -3.935 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.766 9.296 -6.546 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.088 8.172 -6.301 1.00 0.00 H new ATOM 107 N CYS A 8 -4.166 7.186 -3.407 1.00 0.00 N ATOM 108 CA CYS A 8 -3.001 6.410 -3.018 1.00 0.00 C ATOM 109 C CYS A 8 -2.253 5.997 -4.287 1.00 0.00 C ATOM 110 O CYS A 8 -1.107 6.394 -4.494 1.00 0.00 O ATOM 111 CB CYS A 8 -3.386 5.201 -2.164 1.00 0.00 C ATOM 112 SG CYS A 8 -5.172 4.798 -2.165 1.00 0.00 S ATOM 0 H CYS A 8 -5.014 6.977 -2.879 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.347 7.019 -2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.832 4.332 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.070 5.384 -1.137 1.00 0.00 H new ATOM 117 N PRO A 9 -2.883 5.195 -5.156 1.00 0.00 N ATOM 118 CA PRO A 9 -2.185 4.650 -6.323 1.00 0.00 C ATOM 119 C PRO A 9 -1.847 5.724 -7.345 1.00 0.00 C ATOM 120 O PRO A 9 -2.722 6.192 -8.071 1.00 0.00 O ATOM 121 CB PRO A 9 -3.169 3.622 -6.886 1.00 0.00 C ATOM 122 CG PRO A 9 -4.511 4.140 -6.457 1.00 0.00 C ATOM 123 CD PRO A 9 -4.288 4.746 -5.101 1.00 0.00 C ATOM 0 HA PRO A 9 -1.221 4.213 -6.062 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.096 3.551 -7.971 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.979 2.626 -6.487 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.890 4.881 -7.161 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.247 3.337 -6.413 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.969 5.577 -4.915 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.447 4.019 -4.305 1.00 0.00 H new ATOM 131 N ASP A 10 -0.573 6.088 -7.374 1.00 0.00 N ATOM 132 CA ASP A 10 -0.057 6.921 -8.447 1.00 0.00 C ATOM 133 C ASP A 10 1.401 6.548 -8.719 1.00 0.00 C ATOM 134 O ASP A 10 2.139 7.320 -9.329 1.00 0.00 O ATOM 135 CB ASP A 10 -0.103 8.401 -8.064 1.00 0.00 C ATOM 136 CG ASP A 10 -1.507 9.004 -7.978 1.00 0.00 C ATOM 137 OD1 ASP A 10 -2.276 8.739 -8.980 1.00 0.00 O ATOM 138 OD2 ASP A 10 -1.848 9.692 -7.005 1.00 0.00 O ATOM 0 H ASP A 10 0.117 5.821 -6.672 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.675 6.757 -9.330 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.390 8.527 -7.100 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.475 8.968 -8.794 1.00 0.00 H new ATOM 143 N SER A 11 1.774 5.365 -8.253 1.00 0.00 N ATOM 144 CA SER A 11 3.165 4.948 -8.294 1.00 0.00 C ATOM 145 C SER A 11 3.411 3.846 -7.261 1.00 0.00 C ATOM 146 O SER A 11 3.004 3.969 -6.107 1.00 0.00 O ATOM 147 CB SER A 11 4.102 6.132 -8.041 1.00 0.00 C ATOM 148 OG SER A 11 4.681 6.621 -9.248 1.00 0.00 O ATOM 0 H SER A 11 1.136 4.682 -7.845 1.00 0.00 H new ATOM 0 HA SER A 11 3.377 4.558 -9.290 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.549 6.934 -7.553 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.894 5.828 -7.356 1.00 0.00 H new ATOM 0 HG SER A 11 3.995 7.077 -9.779 1.00 0.00 H new ATOM 154 N HIS A 12 4.077 2.794 -7.714 1.00 0.00 N ATOM 155 CA HIS A 12 4.306 1.633 -6.870 1.00 0.00 C ATOM 156 C HIS A 12 2.963 1.057 -6.418 1.00 0.00 C ATOM 157 O HIS A 12 2.866 0.471 -5.340 1.00 0.00 O ATOM 158 CB HIS A 12 5.225 1.985 -5.699 1.00 0.00 C ATOM 159 CG HIS A 12 6.488 2.706 -6.105 1.00 0.00 C ATOM 160 ND1 HIS A 12 6.732 4.030 -5.782 1.00 0.00 N ATOM 161 CD2 HIS A 12 7.574 2.276 -6.809 1.00 0.00 C ATOM 162 CE1 HIS A 12 7.913 4.370 -6.275 1.00 0.00 C ATOM 163 NE2 HIS A 12 8.433 3.281 -6.912 1.00 0.00 N ATOM 0 H HIS A 12 4.465 2.721 -8.654 1.00 0.00 H new ATOM 0 HA HIS A 12 4.821 0.860 -7.440 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.675 2.607 -4.993 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.495 1.069 -5.174 1.00 0.00 H new ATOM 0 HD2 HIS A 12 7.711 1.284 -7.214 1.00 0.00 H new ATOM 0 HE1 HIS A 12 8.382 5.339 -6.188 1.00 0.00 H new ATOM 0 HE2 HIS A 12 9.334 3.246 -7.389 1.00 0.00 H new ATOM 171 N THR A 13 1.959 1.243 -7.263 1.00 0.00 N ATOM 172 CA THR A 13 0.622 0.768 -6.954 1.00 0.00 C ATOM 173 C THR A 13 0.501 -0.725 -7.268 1.00 0.00 C ATOM 174 O THR A 13 -0.546 -1.328 -7.039 1.00 0.00 O ATOM 175 CB THR A 13 -0.377 1.633 -7.723 1.00 0.00 C ATOM 176 OG1 THR A 13 -1.625 0.970 -7.539 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.151 1.587 -9.235 1.00 0.00 C ATOM 0 H THR A 13 2.046 1.717 -8.162 1.00 0.00 H new ATOM 0 HA THR A 13 0.405 0.863 -5.890 1.00 0.00 H new ATOM 0 HB THR A 13 -0.305 2.664 -7.377 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.492 0.170 -6.989 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.887 2.218 -9.732 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.851 1.949 -9.464 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.256 0.561 -9.587 1.00 0.00 H new ATOM 185 N GLN A 14 1.588 -1.278 -7.787 1.00 0.00 N ATOM 186 CA GLN A 14 1.641 -2.702 -8.069 1.00 0.00 C ATOM 187 C GLN A 14 2.275 -3.451 -6.895 1.00 0.00 C ATOM 188 O GLN A 14 2.689 -4.601 -7.039 1.00 0.00 O ATOM 189 CB GLN A 14 2.400 -2.977 -9.369 1.00 0.00 C ATOM 190 CG GLN A 14 1.707 -2.311 -10.559 1.00 0.00 C ATOM 191 CD GLN A 14 2.447 -2.612 -11.864 1.00 0.00 C ATOM 192 OE1 GLN A 14 3.256 -1.835 -12.342 1.00 0.00 O ATOM 193 NE2 GLN A 14 2.127 -3.782 -12.410 1.00 0.00 N ATOM 0 H GLN A 14 2.439 -0.765 -8.019 1.00 0.00 H new ATOM 0 HA GLN A 14 0.622 -3.065 -8.200 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.421 -2.606 -9.284 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.465 -4.052 -9.536 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.679 -2.665 -10.630 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.663 -1.233 -10.402 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.441 -4.385 -11.957 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.568 -4.076 -13.282 1.00 0.00 H new ATOM 202 N PHE A 15 2.331 -2.770 -5.760 1.00 0.00 N ATOM 203 CA PHE A 15 2.914 -3.354 -4.565 1.00 0.00 C ATOM 204 C PHE A 15 1.828 -3.794 -3.582 1.00 0.00 C ATOM 205 O PHE A 15 2.130 -4.279 -2.493 1.00 0.00 O ATOM 206 CB PHE A 15 3.769 -2.267 -3.908 1.00 0.00 C ATOM 207 CG PHE A 15 5.147 -2.088 -4.549 1.00 0.00 C ATOM 208 CD1 PHE A 15 5.247 -1.667 -5.838 1.00 0.00 C ATOM 209 CD2 PHE A 15 6.270 -2.349 -3.830 1.00 0.00 C ATOM 210 CE1 PHE A 15 6.525 -1.500 -6.434 1.00 0.00 C ATOM 211 CE2 PHE A 15 7.549 -2.181 -4.424 1.00 0.00 C ATOM 212 CZ PHE A 15 7.650 -1.761 -5.714 1.00 0.00 C ATOM 0 H PHE A 15 1.982 -1.819 -5.643 1.00 0.00 H new ATOM 0 HA PHE A 15 3.503 -4.232 -4.830 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.232 -1.319 -3.954 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.899 -2.509 -2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.354 -1.460 -6.409 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.190 -2.684 -2.806 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.604 -1.166 -7.458 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.441 -2.387 -3.852 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.622 -1.635 -6.167 1.00 0.00 H new ATOM 222 N CYS A 16 0.584 -3.608 -4.003 1.00 0.00 N ATOM 223 CA CYS A 16 -0.549 -3.959 -3.164 1.00 0.00 C ATOM 224 C CYS A 16 -1.676 -4.465 -4.066 1.00 0.00 C ATOM 225 O CYS A 16 -2.151 -3.740 -4.939 1.00 0.00 O ATOM 226 CB CYS A 16 -0.997 -2.780 -2.297 1.00 0.00 C ATOM 227 SG CYS A 16 0.166 -1.367 -2.263 1.00 0.00 S ATOM 0 H CYS A 16 0.337 -3.219 -4.913 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.260 -4.747 -2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.964 -2.428 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.147 -3.134 -1.277 1.00 0.00 H new ATOM 232 N PHE A 17 -2.073 -5.705 -3.824 1.00 0.00 N ATOM 233 CA PHE A 17 -3.121 -6.325 -4.617 1.00 0.00 C ATOM 234 C PHE A 17 -4.452 -6.327 -3.862 1.00 0.00 C ATOM 235 O PHE A 17 -5.513 -6.177 -4.466 1.00 0.00 O ATOM 236 CB PHE A 17 -2.692 -7.770 -4.875 1.00 0.00 C ATOM 237 CG PHE A 17 -1.589 -7.914 -5.926 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.304 -7.599 -5.610 1.00 0.00 C ATOM 239 CD2 PHE A 17 -1.893 -8.358 -7.175 1.00 0.00 C ATOM 240 CE1 PHE A 17 0.719 -7.733 -6.585 1.00 0.00 C ATOM 241 CE2 PHE A 17 -0.870 -8.491 -8.150 1.00 0.00 C ATOM 242 CZ PHE A 17 0.415 -8.176 -7.834 1.00 0.00 C ATOM 0 H PHE A 17 -1.687 -6.298 -3.089 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.262 -5.771 -5.545 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.347 -8.208 -3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.561 -8.345 -5.195 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.062 -7.247 -4.618 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.913 -8.609 -7.425 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.739 -7.483 -6.335 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.112 -8.842 -9.142 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.194 -8.278 -8.575 1.00 0.00 H new ATOM 252 N HIS A 18 -4.352 -6.498 -2.552 1.00 0.00 N ATOM 253 CA HIS A 18 -5.535 -6.531 -1.709 1.00 0.00 C ATOM 254 C HIS A 18 -5.173 -6.068 -0.297 1.00 0.00 C ATOM 255 O HIS A 18 -4.996 -6.887 0.603 1.00 0.00 O ATOM 256 CB HIS A 18 -6.178 -7.920 -1.731 1.00 0.00 C ATOM 257 CG HIS A 18 -7.595 -7.948 -1.209 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.629 -8.571 -1.884 1.00 0.00 N ATOM 259 CD2 HIS A 18 -8.136 -7.426 -0.072 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.739 -8.423 -1.176 1.00 0.00 C ATOM 261 NE2 HIS A 18 -9.431 -7.713 -0.053 1.00 0.00 N ATOM 0 H HIS A 18 -3.470 -6.615 -2.054 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.283 -5.841 -2.099 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.171 -8.297 -2.754 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.569 -8.601 -1.136 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.601 -6.872 0.685 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.716 -8.799 -1.442 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.088 -7.447 0.680 1.00 0.00 H new ATOM 269 N GLY A 19 -5.072 -4.754 -0.148 1.00 0.00 N ATOM 270 CA GLY A 19 -4.807 -4.168 1.155 1.00 0.00 C ATOM 271 C GLY A 19 -4.943 -2.645 1.109 1.00 0.00 C ATOM 272 O GLY A 19 -4.971 -2.053 0.031 1.00 0.00 O ATOM 0 H GLY A 19 -5.169 -4.080 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.501 -4.577 1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.802 -4.437 1.481 1.00 0.00 H new ATOM 276 N THR A 20 -5.024 -2.054 2.292 1.00 0.00 N ATOM 277 CA THR A 20 -5.140 -0.610 2.401 1.00 0.00 C ATOM 278 C THR A 20 -4.045 0.076 1.581 1.00 0.00 C ATOM 279 O THR A 20 -2.952 -0.464 1.425 1.00 0.00 O ATOM 280 CB THR A 20 -5.108 -0.243 3.885 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.345 -1.479 4.554 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.289 0.636 4.298 1.00 0.00 C ATOM 0 H THR A 20 -5.012 -2.549 3.184 1.00 0.00 H new ATOM 0 HA THR A 20 -6.084 -0.257 1.985 1.00 0.00 H new ATOM 0 HB THR A 20 -4.175 0.274 4.110 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.340 -1.333 5.523 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.217 0.867 5.361 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.271 1.562 3.724 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.222 0.107 4.104 1.00 0.00 H new ATOM 290 N CYS A 21 -4.378 1.257 1.079 1.00 0.00 N ATOM 291 CA CYS A 21 -3.475 1.977 0.198 1.00 0.00 C ATOM 292 C CYS A 21 -3.238 3.369 0.787 1.00 0.00 C ATOM 293 O CYS A 21 -4.188 4.081 1.107 1.00 0.00 O ATOM 294 CB CYS A 21 -4.015 2.046 -1.232 1.00 0.00 C ATOM 295 SG CYS A 21 -5.534 3.046 -1.431 1.00 0.00 S ATOM 0 H CYS A 21 -5.261 1.733 1.266 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.526 1.445 0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.239 2.456 -1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.216 1.032 -1.579 1.00 0.00 H new ATOM 300 N ARG A 22 -1.965 3.714 0.911 1.00 0.00 N ATOM 301 CA ARG A 22 -1.591 5.021 1.426 1.00 0.00 C ATOM 302 C ARG A 22 -0.300 5.504 0.762 1.00 0.00 C ATOM 303 O ARG A 22 0.734 4.843 0.853 1.00 0.00 O ATOM 304 CB ARG A 22 -1.393 4.980 2.942 1.00 0.00 C ATOM 305 CG ARG A 22 -2.330 3.959 3.589 1.00 0.00 C ATOM 306 CD ARG A 22 -2.105 3.890 5.102 1.00 0.00 C ATOM 307 NE ARG A 22 -2.998 2.872 5.701 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.042 2.586 7.019 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.273 3.267 7.848 1.00 0.00 N ATOM 310 NH2 ARG A 22 -3.861 1.618 7.483 1.00 0.00 N ATOM 0 H ARG A 22 -1.180 3.112 0.664 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.402 5.712 1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.358 4.725 3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.579 5.968 3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.366 4.229 3.384 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.163 2.976 3.148 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.065 3.642 5.312 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.298 4.864 5.551 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.619 2.355 5.078 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.657 3.997 7.489 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.294 3.063 8.847 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.452 1.097 6.836 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.888 1.408 8.481 1.00 0.00 H new ATOM 320 N PHE A 23 -0.401 6.653 0.109 1.00 0.00 N ATOM 321 CA PHE A 23 0.751 7.241 -0.552 1.00 0.00 C ATOM 322 C PHE A 23 0.689 8.769 -0.505 1.00 0.00 C ATOM 323 O PHE A 23 -0.279 9.369 -0.971 1.00 0.00 O ATOM 324 CB PHE A 23 0.710 6.786 -2.012 1.00 0.00 C ATOM 325 CG PHE A 23 1.605 7.604 -2.945 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.952 7.423 -2.927 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.053 8.515 -3.792 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.783 8.183 -3.792 1.00 0.00 C ATOM 329 CE2 PHE A 23 1.882 9.274 -4.657 1.00 0.00 C ATOM 330 CZ PHE A 23 3.231 9.093 -4.640 1.00 0.00 C ATOM 0 H PHE A 23 -1.263 7.192 0.024 1.00 0.00 H new ATOM 0 HA PHE A 23 1.667 6.925 -0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.009 5.739 -2.064 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.318 6.842 -2.370 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.391 6.701 -2.254 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.017 8.660 -3.806 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.853 8.039 -3.777 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.443 9.996 -5.330 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.862 9.671 -5.299 1.00 0.00 H new ATOM 340 N LEU A 24 1.733 9.355 0.062 1.00 0.00 N ATOM 341 CA LEU A 24 1.833 10.803 0.130 1.00 0.00 C ATOM 342 C LEU A 24 2.148 11.354 -1.261 1.00 0.00 C ATOM 343 O LEU A 24 2.144 10.612 -2.242 1.00 0.00 O ATOM 344 CB LEU A 24 2.843 11.220 1.200 1.00 0.00 C ATOM 345 CG LEU A 24 2.846 10.384 2.483 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.542 11.130 3.622 1.00 0.00 C ATOM 347 CD2 LEU A 24 1.428 9.954 2.861 1.00 0.00 C ATOM 0 H LEU A 24 2.517 8.853 0.479 1.00 0.00 H new ATOM 0 HA LEU A 24 0.881 11.237 0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.841 11.183 0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.651 12.259 1.467 1.00 0.00 H new ATOM 0 HG LEU A 24 3.418 9.475 2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.530 10.514 4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.574 11.342 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.019 12.066 3.817 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.459 9.362 3.776 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.810 10.838 3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.002 9.356 2.056 1.00 0.00 H new ATOM 359 N VAL A 25 2.416 12.652 -1.303 1.00 0.00 N ATOM 360 CA VAL A 25 2.751 13.307 -2.555 1.00 0.00 C ATOM 361 C VAL A 25 4.031 14.124 -2.370 1.00 0.00 C ATOM 362 O VAL A 25 5.006 13.929 -3.094 1.00 0.00 O ATOM 363 CB VAL A 25 1.569 14.150 -3.038 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.722 14.512 -4.516 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.242 13.429 -2.784 1.00 0.00 C ATOM 0 H VAL A 25 2.408 13.267 -0.489 1.00 0.00 H new ATOM 0 HA VAL A 25 2.945 12.568 -3.333 1.00 0.00 H new ATOM 0 HB VAL A 25 1.562 15.077 -2.465 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.869 15.111 -4.834 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.639 15.083 -4.658 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.767 13.600 -5.111 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.582 14.049 -3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.236 12.479 -3.319 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.127 13.245 -1.716 1.00 0.00 H new ATOM 375 N GLN A 26 3.987 15.023 -1.397 1.00 0.00 N ATOM 376 CA GLN A 26 5.120 15.892 -1.130 1.00 0.00 C ATOM 377 C GLN A 26 6.361 15.061 -0.798 1.00 0.00 C ATOM 378 O GLN A 26 7.484 15.480 -1.072 1.00 0.00 O ATOM 379 CB GLN A 26 4.802 16.876 -0.002 1.00 0.00 C ATOM 380 CG GLN A 26 3.916 18.018 -0.505 1.00 0.00 C ATOM 381 CD GLN A 26 4.733 19.033 -1.307 1.00 0.00 C ATOM 382 OE1 GLN A 26 5.953 19.048 -1.279 1.00 0.00 O ATOM 383 NE2 GLN A 26 3.995 19.879 -2.020 1.00 0.00 N ATOM 0 H GLN A 26 3.184 15.168 -0.784 1.00 0.00 H new ATOM 0 HA GLN A 26 5.326 16.473 -2.029 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.300 16.352 0.812 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.729 17.281 0.404 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.117 17.616 -1.128 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.442 18.515 0.341 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.977 19.811 -1.998 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.447 20.596 -2.588 1.00 0.00 H new ATOM 392 N GLU A 27 6.115 13.897 -0.214 1.00 0.00 N ATOM 393 CA GLU A 27 7.197 12.992 0.135 1.00 0.00 C ATOM 394 C GLU A 27 7.155 11.748 -0.755 1.00 0.00 C ATOM 395 O GLU A 27 8.042 10.899 -0.683 1.00 0.00 O ATOM 396 CB GLU A 27 7.138 12.610 1.614 1.00 0.00 C ATOM 397 CG GLU A 27 7.988 13.561 2.461 1.00 0.00 C ATOM 398 CD GLU A 27 7.577 15.016 2.230 1.00 0.00 C ATOM 399 OE1 GLU A 27 6.421 15.383 2.491 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.507 15.778 1.764 1.00 0.00 O ATOM 0 H GLU A 27 5.183 13.560 0.026 1.00 0.00 H new ATOM 0 HA GLU A 27 8.143 13.506 -0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.104 12.636 1.959 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.492 11.587 1.743 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.877 13.311 3.516 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.041 13.433 2.212 1.00 0.00 H new ATOM 407 N ASP A 28 6.113 11.679 -1.571 1.00 0.00 N ATOM 408 CA ASP A 28 5.944 10.553 -2.474 1.00 0.00 C ATOM 409 C ASP A 28 6.428 9.275 -1.785 1.00 0.00 C ATOM 410 O ASP A 28 7.309 8.586 -2.296 1.00 0.00 O ATOM 411 CB ASP A 28 6.764 10.742 -3.751 1.00 0.00 C ATOM 412 CG ASP A 28 8.228 11.122 -3.527 1.00 0.00 C ATOM 413 OD1 ASP A 28 8.555 12.295 -3.287 1.00 0.00 O ATOM 414 OD2 ASP A 28 9.065 10.144 -3.610 1.00 0.00 O ATOM 0 H ASP A 28 5.378 12.384 -1.626 1.00 0.00 H new ATOM 0 HA ASP A 28 4.887 10.484 -2.732 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.728 9.818 -4.328 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.292 11.515 -4.357 1.00 0.00 H new ATOM 419 N LYS A 29 5.830 8.998 -0.636 1.00 0.00 N ATOM 420 CA LYS A 29 6.205 7.827 0.139 1.00 0.00 C ATOM 421 C LYS A 29 5.060 6.812 0.106 1.00 0.00 C ATOM 422 O LYS A 29 4.009 7.038 0.703 1.00 0.00 O ATOM 423 CB LYS A 29 6.628 8.232 1.552 1.00 0.00 C ATOM 424 CG LYS A 29 8.134 8.492 1.621 1.00 0.00 C ATOM 425 CD LYS A 29 8.680 8.189 3.017 1.00 0.00 C ATOM 426 CE LYS A 29 8.197 9.226 4.032 1.00 0.00 C ATOM 427 NZ LYS A 29 8.848 10.532 3.788 1.00 0.00 N ATOM 0 H LYS A 29 5.089 9.564 -0.223 1.00 0.00 H new ATOM 0 HA LYS A 29 7.076 7.341 -0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.087 9.128 1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.359 7.444 2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.647 7.874 0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.339 9.531 1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.361 7.194 3.328 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.770 8.180 2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.115 9.334 3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.420 8.885 5.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.125 11.279 3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.519 10.735 4.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.358 10.502 2.882 1.00 0.00 H new ATOM 440 N PRO A 30 5.243 5.679 -0.586 1.00 0.00 N ATOM 441 CA PRO A 30 4.226 4.624 -0.588 1.00 0.00 C ATOM 442 C PRO A 30 4.103 3.940 0.764 1.00 0.00 C ATOM 443 O PRO A 30 5.046 3.942 1.553 1.00 0.00 O ATOM 444 CB PRO A 30 4.711 3.656 -1.670 1.00 0.00 C ATOM 445 CG PRO A 30 6.200 3.853 -1.682 1.00 0.00 C ATOM 446 CD PRO A 30 6.409 5.315 -1.412 1.00 0.00 C ATOM 0 HA PRO A 30 3.227 5.013 -0.785 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.445 2.626 -1.434 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.269 3.885 -2.640 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.684 3.240 -0.922 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.627 3.566 -2.643 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.346 5.497 -0.886 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.444 5.893 -2.335 1.00 0.00 H new ATOM 454 N ALA A 31 2.930 3.370 0.998 1.00 0.00 N ATOM 455 CA ALA A 31 2.675 2.665 2.242 1.00 0.00 C ATOM 456 C ALA A 31 1.336 1.932 2.143 1.00 0.00 C ATOM 457 O ALA A 31 0.283 2.564 2.069 1.00 0.00 O ATOM 458 CB ALA A 31 2.713 3.656 3.408 1.00 0.00 C ATOM 0 H ALA A 31 2.145 3.382 0.346 1.00 0.00 H new ATOM 0 HA ALA A 31 3.447 1.917 2.424 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.522 3.127 4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.695 4.128 3.453 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.950 4.420 3.261 1.00 0.00 H new ATOM 464 N CYS A 32 1.419 0.610 2.145 1.00 0.00 N ATOM 465 CA CYS A 32 0.228 -0.216 2.049 1.00 0.00 C ATOM 466 C CYS A 32 0.133 -1.072 3.313 1.00 0.00 C ATOM 467 O CYS A 32 1.150 -1.402 3.921 1.00 0.00 O ATOM 468 CB CYS A 32 0.233 -1.070 0.780 1.00 0.00 C ATOM 469 SG CYS A 32 -0.304 -0.197 -0.736 1.00 0.00 S ATOM 0 H CYS A 32 2.294 0.090 2.212 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.654 0.420 1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.240 -1.456 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.417 -1.931 0.936 1.00 0.00 H new ATOM 474 N VAL A 33 -1.097 -1.407 3.671 1.00 0.00 N ATOM 475 CA VAL A 33 -1.337 -2.240 4.837 1.00 0.00 C ATOM 476 C VAL A 33 -2.256 -3.401 4.451 1.00 0.00 C ATOM 477 O VAL A 33 -3.187 -3.225 3.668 1.00 0.00 O ATOM 478 CB VAL A 33 -1.896 -1.390 5.981 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.097 -2.232 7.242 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.995 -0.187 6.262 1.00 0.00 C ATOM 0 H VAL A 33 -1.939 -1.117 3.174 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.403 -2.672 5.196 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.871 -1.012 5.672 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.495 -1.604 8.039 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.798 -3.040 7.032 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.141 -2.653 7.554 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.415 0.400 7.079 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.000 -0.535 6.540 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.926 0.433 5.368 1.00 0.00 H new ATOM 490 N CYS A 34 -1.960 -4.561 5.018 1.00 0.00 N ATOM 491 CA CYS A 34 -2.705 -5.765 4.691 1.00 0.00 C ATOM 492 C CYS A 34 -4.080 -5.675 5.354 1.00 0.00 C ATOM 493 O CYS A 34 -4.289 -4.856 6.249 1.00 0.00 O ATOM 494 CB CYS A 34 -1.950 -7.028 5.110 1.00 0.00 C ATOM 495 SG CYS A 34 -0.912 -7.772 3.799 1.00 0.00 S ATOM 0 H CYS A 34 -1.215 -4.693 5.702 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.829 -5.837 3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.316 -6.789 5.964 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.672 -7.771 5.447 1.00 0.00 H new ATOM 500 N HIS A 35 -4.982 -6.527 4.893 1.00 0.00 N ATOM 501 CA HIS A 35 -6.344 -6.524 5.398 1.00 0.00 C ATOM 502 C HIS A 35 -6.532 -7.682 6.379 1.00 0.00 C ATOM 503 O HIS A 35 -7.619 -8.248 6.476 1.00 0.00 O ATOM 504 CB HIS A 35 -7.351 -6.553 4.246 1.00 0.00 C ATOM 505 CG HIS A 35 -7.768 -5.185 3.760 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.032 -4.042 4.016 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.851 -4.791 3.031 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.653 -3.012 3.462 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.781 -3.478 2.852 1.00 0.00 N ATOM 0 H HIS A 35 -4.796 -7.226 4.174 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.530 -5.599 5.944 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.919 -7.107 3.413 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.238 -7.100 4.566 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.633 -5.438 2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.324 -1.984 3.488 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.459 -2.911 2.343 1.00 0.00 H new ATOM 517 N SER A 36 -5.454 -7.999 7.082 1.00 0.00 N ATOM 518 CA SER A 36 -5.502 -9.040 8.096 1.00 0.00 C ATOM 519 C SER A 36 -6.181 -10.290 7.531 1.00 0.00 C ATOM 520 O SER A 36 -7.320 -10.594 7.883 1.00 0.00 O ATOM 521 CB SER A 36 -6.237 -8.557 9.348 1.00 0.00 C ATOM 522 OG SER A 36 -7.517 -8.013 9.039 1.00 0.00 O ATOM 0 H SER A 36 -4.543 -7.554 6.970 1.00 0.00 H new ATOM 0 HA SER A 36 -4.479 -9.287 8.381 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.355 -9.389 10.043 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.635 -7.802 9.853 1.00 0.00 H new ATOM 0 HG SER A 36 -7.837 -8.390 8.193 1.00 0.00 H new ATOM 528 N GLY A 37 -5.454 -10.979 6.664 1.00 0.00 N ATOM 529 CA GLY A 37 -5.945 -12.223 6.098 1.00 0.00 C ATOM 530 C GLY A 37 -5.121 -12.632 4.876 1.00 0.00 C ATOM 531 O GLY A 37 -5.676 -13.041 3.857 1.00 0.00 O ATOM 0 H GLY A 37 -4.528 -10.699 6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.902 -13.011 6.850 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.991 -12.110 5.814 1.00 0.00 H new ATOM 535 N TYR A 38 -3.808 -12.509 5.019 1.00 0.00 N ATOM 536 CA TYR A 38 -2.905 -12.812 3.922 1.00 0.00 C ATOM 537 C TYR A 38 -1.492 -13.089 4.437 1.00 0.00 C ATOM 538 O TYR A 38 -1.247 -13.046 5.642 1.00 0.00 O ATOM 539 CB TYR A 38 -2.878 -11.563 3.040 1.00 0.00 C ATOM 540 CG TYR A 38 -4.218 -11.242 2.374 1.00 0.00 C ATOM 541 CD1 TYR A 38 -4.561 -11.853 1.185 1.00 0.00 C ATOM 542 CD2 TYR A 38 -5.082 -10.341 2.962 1.00 0.00 C ATOM 543 CE1 TYR A 38 -5.821 -11.552 0.559 1.00 0.00 C ATOM 544 CE2 TYR A 38 -6.343 -10.039 2.334 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.651 -10.659 1.164 1.00 0.00 C ATOM 546 OH TYR A 38 -7.842 -10.374 0.571 1.00 0.00 O ATOM 0 H TYR A 38 -3.349 -12.204 5.877 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.241 -13.697 3.382 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.571 -10.710 3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.121 -11.693 2.266 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.884 -12.557 0.725 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.813 -9.863 3.892 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.102 -12.024 -0.371 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.029 -9.335 2.783 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.426 -9.919 1.213 1.00 0.00 H new ATOM 556 N VAL A 39 -0.599 -13.368 3.499 1.00 0.00 N ATOM 557 CA VAL A 39 0.784 -13.652 3.842 1.00 0.00 C ATOM 558 C VAL A 39 1.450 -12.374 4.356 1.00 0.00 C ATOM 559 O VAL A 39 1.849 -12.300 5.517 1.00 0.00 O ATOM 560 CB VAL A 39 1.508 -14.262 2.641 1.00 0.00 C ATOM 561 CG1 VAL A 39 3.020 -14.290 2.868 1.00 0.00 C ATOM 562 CG2 VAL A 39 0.974 -15.662 2.333 1.00 0.00 C ATOM 0 H VAL A 39 -0.807 -13.403 2.501 1.00 0.00 H new ATOM 0 HA VAL A 39 0.834 -14.390 4.643 1.00 0.00 H new ATOM 0 HB VAL A 39 1.311 -13.630 1.775 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.510 -14.729 1.999 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.385 -13.273 3.016 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.244 -14.888 3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.505 -16.073 1.475 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.126 -16.308 3.198 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.091 -15.604 2.107 1.00 0.00 H new ATOM 572 N GLY A 40 1.550 -11.398 3.464 1.00 0.00 N ATOM 573 CA GLY A 40 2.166 -10.129 3.810 1.00 0.00 C ATOM 574 C GLY A 40 2.874 -9.515 2.601 1.00 0.00 C ATOM 575 O GLY A 40 2.663 -9.946 1.469 1.00 0.00 O ATOM 0 H GLY A 40 1.215 -11.461 2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.406 -9.440 4.179 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.882 -10.277 4.619 1.00 0.00 H new ATOM 579 N ALA A 41 3.701 -8.519 2.882 1.00 0.00 N ATOM 580 CA ALA A 41 4.437 -7.837 1.831 1.00 0.00 C ATOM 581 C ALA A 41 3.449 -7.135 0.896 1.00 0.00 C ATOM 582 O ALA A 41 3.113 -5.970 1.103 1.00 0.00 O ATOM 583 CB ALA A 41 5.322 -8.842 1.093 1.00 0.00 C ATOM 0 H ALA A 41 3.878 -8.168 3.823 1.00 0.00 H new ATOM 0 HA ALA A 41 5.091 -7.074 2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.874 -8.330 0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.024 -9.292 1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.699 -9.621 0.653 1.00 0.00 H new ATOM 589 N ARG A 42 3.011 -7.873 -0.113 1.00 0.00 N ATOM 590 CA ARG A 42 2.134 -7.311 -1.126 1.00 0.00 C ATOM 591 C ARG A 42 0.675 -7.635 -0.804 1.00 0.00 C ATOM 592 O ARG A 42 -0.234 -6.949 -1.268 1.00 0.00 O ATOM 593 CB ARG A 42 2.475 -7.857 -2.514 1.00 0.00 C ATOM 594 CG ARG A 42 3.961 -7.670 -2.828 1.00 0.00 C ATOM 595 CD ARG A 42 4.266 -8.040 -4.280 1.00 0.00 C ATOM 596 NE ARG A 42 3.763 -9.402 -4.571 1.00 0.00 N ATOM 597 CZ ARG A 42 4.376 -10.536 -4.173 1.00 0.00 C ATOM 598 NH1 ARG A 42 5.508 -10.450 -3.499 1.00 0.00 N ATOM 599 NH2 ARG A 42 3.839 -11.741 -4.457 1.00 0.00 N ATOM 0 H ARG A 42 3.247 -8.856 -0.251 1.00 0.00 H new ATOM 0 HA ARG A 42 2.279 -6.231 -1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.219 -8.915 -2.565 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.874 -7.347 -3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.247 -6.634 -2.645 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.558 -8.289 -2.158 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.801 -7.320 -4.953 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.340 -7.994 -4.458 1.00 0.00 H new ATOM 0 HE ARG A 42 2.899 -9.488 -5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.907 -9.536 -3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.984 -11.298 -3.191 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.963 -11.799 -4.976 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.309 -12.593 -4.152 1.00 0.00 H new ATOM 609 N CYS A 43 0.495 -8.680 -0.009 1.00 0.00 N ATOM 610 CA CYS A 43 -0.839 -9.103 0.382 1.00 0.00 C ATOM 611 C CYS A 43 -1.512 -9.750 -0.831 1.00 0.00 C ATOM 612 O CYS A 43 -2.735 -9.717 -0.957 1.00 0.00 O ATOM 613 CB CYS A 43 -1.661 -7.939 0.938 1.00 0.00 C ATOM 614 SG CYS A 43 -2.498 -8.281 2.528 1.00 0.00 S ATOM 0 H CYS A 43 1.251 -9.246 0.375 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.771 -9.831 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.005 -7.078 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.413 -7.659 0.201 1.00 0.00 H new ATOM 619 N GLU A 44 -0.683 -10.322 -1.692 1.00 0.00 N ATOM 620 CA GLU A 44 -1.181 -10.953 -2.902 1.00 0.00 C ATOM 621 C GLU A 44 -1.601 -12.396 -2.615 1.00 0.00 C ATOM 622 O GLU A 44 -2.630 -12.856 -3.107 1.00 0.00 O ATOM 623 CB GLU A 44 -0.136 -10.898 -4.018 1.00 0.00 C ATOM 624 CG GLU A 44 -0.704 -11.446 -5.329 1.00 0.00 C ATOM 625 CD GLU A 44 0.285 -11.251 -6.480 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.466 -10.871 -6.125 1.00 0.00 O ATOM 627 OE2 GLU A 44 -0.075 -11.455 -7.648 1.00 0.00 O ATOM 0 H GLU A 44 0.330 -10.362 -1.576 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.058 -10.401 -3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.193 -9.869 -4.162 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.742 -11.476 -3.728 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.931 -12.506 -5.216 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.642 -10.942 -5.562 1.00 0.00 H new ATOM 634 N HIS A 45 -0.783 -13.069 -1.819 1.00 0.00 N ATOM 635 CA HIS A 45 -1.035 -14.462 -1.492 1.00 0.00 C ATOM 636 C HIS A 45 -1.873 -14.545 -0.215 1.00 0.00 C ATOM 637 O HIS A 45 -1.750 -13.698 0.669 1.00 0.00 O ATOM 638 CB HIS A 45 0.276 -15.243 -1.393 1.00 0.00 C ATOM 639 CG HIS A 45 0.102 -16.743 -1.426 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.320 -17.497 -2.567 1.00 0.00 N ATOM 641 CD2 HIS A 45 -0.271 -17.620 -0.451 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.086 -18.768 -2.278 1.00 0.00 C ATOM 643 NE2 HIS A 45 -0.281 -18.843 -0.967 1.00 0.00 N ATOM 0 H HIS A 45 0.055 -12.675 -1.391 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.608 -14.929 -2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.927 -14.945 -2.215 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.783 -14.967 -0.468 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.517 -17.363 0.569 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.171 -19.600 -2.961 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.523 -19.698 -0.466 1.00 0.00 H new ATOM 651 N ALA A 46 -2.707 -15.572 -0.158 1.00 0.00 N ATOM 652 CA ALA A 46 -3.606 -15.745 0.971 1.00 0.00 C ATOM 653 C ALA A 46 -3.137 -16.935 1.812 1.00 0.00 C ATOM 654 O ALA A 46 -3.308 -18.087 1.414 1.00 0.00 O ATOM 655 CB ALA A 46 -5.038 -15.920 0.462 1.00 0.00 C ATOM 0 H ALA A 46 -2.780 -16.293 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.593 -14.862 1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.712 -16.050 1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.333 -15.037 -0.105 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.091 -16.798 -0.181 1.00 0.00 H new ATOM 661 N ASP A 47 -2.557 -16.616 2.959 1.00 0.00 N ATOM 662 CA ASP A 47 -2.094 -17.644 3.875 1.00 0.00 C ATOM 663 C ASP A 47 -3.295 -18.427 4.407 1.00 0.00 C ATOM 664 O ASP A 47 -4.430 -17.962 4.320 1.00 0.00 O ATOM 665 CB ASP A 47 -1.364 -17.028 5.071 1.00 0.00 C ATOM 666 CG ASP A 47 -0.449 -17.988 5.835 1.00 0.00 C ATOM 667 OD1 ASP A 47 -0.197 -19.119 5.391 1.00 0.00 O ATOM 668 OD2 ASP A 47 0.019 -17.527 6.944 1.00 0.00 O ATOM 0 H ASP A 47 -2.397 -15.660 3.275 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.410 -18.296 3.331 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.769 -16.185 4.719 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.105 -16.628 5.763 1.00 0.00 H new