USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 319 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 ILE N :NH3+ 168:sc= -0.138 (180deg=-0.539) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -3.09! C(o=-3.1!,f=-8.7!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= -0.748 (180deg=-0.773) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.0038) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -139:sc= -0.377 (180deg=-1.25) USER MOD Single : A 30 THR OG1 : rot -125:sc= -2.17! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 1.08 K(o=1.1,f=-0.54) USER MOD Single : A 37 GLN : amide:sc= -9.27! C(o=-9.3!,f=-10!) USER MOD Single : A 38 LYS NZ :NH3+ 176:sc= -1.21 (180deg=-1.26) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.499 12.147 -13.220 1.00 0.00 N ATOM 2 CA ILE A 1 3.110 10.714 -13.179 1.00 0.00 C ATOM 3 C ILE A 1 4.210 9.864 -12.554 1.00 0.00 C ATOM 4 O ILE A 1 5.369 10.275 -12.497 1.00 0.00 O ATOM 5 CB ILE A 1 2.808 10.178 -14.592 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.975 8.658 -14.629 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.715 10.843 -15.617 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.055 8.095 -16.032 1.00 0.00 C ATOM 0 H1 ILE A 1 2.834 12.670 -13.825 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.475 12.541 -12.258 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.461 12.235 -13.606 1.00 0.00 H new ATOM 0 HA ILE A 1 2.210 10.646 -12.568 1.00 0.00 H new ATOM 0 HB ILE A 1 1.775 10.418 -14.843 1.00 0.00 H new ATOM 0 HG12 ILE A 1 3.879 8.386 -14.084 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.137 8.195 -14.107 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.489 10.454 -16.610 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.550 11.920 -15.604 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.756 10.632 -15.373 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.173 7.012 -15.983 1.00 0.00 H new ATOM 0 HD12 ILE A 1 2.140 8.336 -16.574 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.909 8.530 -16.551 1.00 0.00 H new ATOM 22 N MET A 2 3.841 8.676 -12.087 1.00 0.00 N ATOM 23 CA MET A 2 4.797 7.767 -11.466 1.00 0.00 C ATOM 24 C MET A 2 4.095 6.529 -10.921 1.00 0.00 C ATOM 25 O MET A 2 3.079 6.091 -11.460 1.00 0.00 O ATOM 26 CB MET A 2 5.550 8.478 -10.340 1.00 0.00 C ATOM 27 CG MET A 2 4.671 8.845 -9.156 1.00 0.00 C ATOM 28 SD MET A 2 4.353 10.617 -9.048 1.00 0.00 S ATOM 29 CE MET A 2 4.058 10.800 -7.292 1.00 0.00 C ATOM 0 H MET A 2 2.886 8.320 -12.127 1.00 0.00 H new ATOM 0 HA MET A 2 5.510 7.452 -12.228 1.00 0.00 H new ATOM 0 HB2 MET A 2 6.360 7.836 -9.995 1.00 0.00 H new ATOM 0 HB3 MET A 2 6.008 9.384 -10.736 1.00 0.00 H new ATOM 0 HG2 MET A 2 3.722 8.314 -9.235 1.00 0.00 H new ATOM 0 HG3 MET A 2 5.149 8.509 -8.236 1.00 0.00 H new ATOM 0 HE1 MET A 2 3.846 11.845 -7.066 1.00 0.00 H new ATOM 0 HE2 MET A 2 3.206 10.185 -7.000 1.00 0.00 H new ATOM 0 HE3 MET A 2 4.942 10.481 -6.739 1.00 0.00 H new ATOM 39 N PHE A 3 4.645 5.967 -9.848 1.00 0.00 N ATOM 40 CA PHE A 3 4.070 4.777 -9.230 1.00 0.00 C ATOM 41 C PHE A 3 4.331 4.764 -7.728 1.00 0.00 C ATOM 42 O PHE A 3 4.033 5.732 -7.027 1.00 0.00 O ATOM 43 CB PHE A 3 4.650 3.515 -9.871 1.00 0.00 C ATOM 44 CG PHE A 3 6.089 3.651 -10.271 1.00 0.00 C ATOM 45 CD1 PHE A 3 7.052 3.996 -9.336 1.00 0.00 C ATOM 46 CD2 PHE A 3 6.482 3.433 -11.582 1.00 0.00 C ATOM 47 CE1 PHE A 3 8.379 4.122 -9.699 1.00 0.00 C ATOM 48 CE2 PHE A 3 7.809 3.558 -11.953 1.00 0.00 C ATOM 49 CZ PHE A 3 8.758 3.902 -11.011 1.00 0.00 C ATOM 0 H PHE A 3 5.487 6.316 -9.389 1.00 0.00 H new ATOM 0 HA PHE A 3 2.992 4.797 -9.393 1.00 0.00 H new ATOM 0 HB2 PHE A 3 4.553 2.685 -9.171 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.060 3.261 -10.751 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.761 4.169 -8.310 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.744 3.162 -12.323 1.00 0.00 H new ATOM 0 HE1 PHE A 3 9.119 4.392 -8.960 1.00 0.00 H new ATOM 0 HE2 PHE A 3 8.102 3.387 -12.978 1.00 0.00 H new ATOM 0 HZ PHE A 3 9.795 3.999 -11.298 1.00 0.00 H new ATOM 59 N PHE A 4 4.889 3.661 -7.239 1.00 0.00 N ATOM 60 CA PHE A 4 5.191 3.518 -5.821 1.00 0.00 C ATOM 61 C PHE A 4 4.231 4.347 -4.972 1.00 0.00 C ATOM 62 O PHE A 4 4.656 5.137 -4.129 1.00 0.00 O ATOM 63 CB PHE A 4 6.633 3.939 -5.538 1.00 0.00 C ATOM 64 CG PHE A 4 7.192 3.352 -4.273 1.00 0.00 C ATOM 65 CD1 PHE A 4 6.902 2.044 -3.915 1.00 0.00 C ATOM 66 CD2 PHE A 4 8.007 4.105 -3.444 1.00 0.00 C ATOM 67 CE1 PHE A 4 7.415 1.501 -2.754 1.00 0.00 C ATOM 68 CE2 PHE A 4 8.523 3.566 -2.281 1.00 0.00 C ATOM 69 CZ PHE A 4 8.227 2.261 -1.935 1.00 0.00 C ATOM 0 H PHE A 4 5.141 2.852 -7.806 1.00 0.00 H new ATOM 0 HA PHE A 4 5.068 2.468 -5.555 1.00 0.00 H new ATOM 0 HB2 PHE A 4 7.262 3.640 -6.377 1.00 0.00 H new ATOM 0 HB3 PHE A 4 6.680 5.026 -5.476 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.268 1.444 -4.551 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.242 5.125 -3.710 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.181 0.481 -2.486 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.157 4.164 -1.643 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.629 1.837 -1.027 1.00 0.00 H new ATOM 79 N GLU A 5 2.936 4.160 -5.200 1.00 0.00 N ATOM 80 CA GLU A 5 1.916 4.889 -4.455 1.00 0.00 C ATOM 81 C GLU A 5 0.584 4.145 -4.492 1.00 0.00 C ATOM 82 O GLU A 5 -0.385 4.615 -5.089 1.00 0.00 O ATOM 83 CB GLU A 5 1.743 6.298 -5.027 1.00 0.00 C ATOM 84 CG GLU A 5 0.787 7.164 -4.224 1.00 0.00 C ATOM 85 CD GLU A 5 1.261 8.599 -4.100 1.00 0.00 C ATOM 86 OE1 GLU A 5 1.263 9.314 -5.124 1.00 0.00 O ATOM 87 OE2 GLU A 5 1.631 9.007 -2.981 1.00 0.00 O ATOM 0 H GLU A 5 2.568 3.510 -5.894 1.00 0.00 H new ATOM 0 HA GLU A 5 2.243 4.965 -3.418 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.716 6.787 -5.068 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.380 6.224 -6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.195 7.150 -4.697 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.667 6.738 -3.228 1.00 0.00 H new ATOM 94 N MET A 6 0.546 2.982 -3.852 1.00 0.00 N ATOM 95 CA MET A 6 -0.667 2.171 -3.812 1.00 0.00 C ATOM 96 C MET A 6 -1.799 2.913 -3.113 1.00 0.00 C ATOM 97 O MET A 6 -1.810 4.143 -3.058 1.00 0.00 O ATOM 98 CB MET A 6 -0.395 0.844 -3.097 1.00 0.00 C ATOM 99 CG MET A 6 0.470 -0.113 -3.902 1.00 0.00 C ATOM 100 SD MET A 6 0.151 -0.016 -5.674 1.00 0.00 S ATOM 101 CE MET A 6 1.636 -0.773 -6.330 1.00 0.00 C ATOM 0 H MET A 6 1.340 2.579 -3.354 1.00 0.00 H new ATOM 0 HA MET A 6 -0.971 1.969 -4.839 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.093 1.047 -2.144 1.00 0.00 H new ATOM 0 HB3 MET A 6 -1.345 0.360 -2.872 1.00 0.00 H new ATOM 0 HG2 MET A 6 1.521 0.107 -3.714 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.292 -1.133 -3.560 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.587 -0.786 -7.419 1.00 0.00 H new ATOM 0 HE2 MET A 6 2.507 -0.200 -6.013 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.719 -1.794 -5.958 1.00 0.00 H new ATOM 111 N GLN A 7 -2.753 2.156 -2.579 1.00 0.00 N ATOM 112 CA GLN A 7 -3.893 2.739 -1.884 1.00 0.00 C ATOM 113 C GLN A 7 -4.131 2.040 -0.549 1.00 0.00 C ATOM 114 O GLN A 7 -4.172 0.812 -0.481 1.00 0.00 O ATOM 115 CB GLN A 7 -5.151 2.645 -2.753 1.00 0.00 C ATOM 116 CG GLN A 7 -5.164 3.630 -3.910 1.00 0.00 C ATOM 117 CD GLN A 7 -5.078 5.072 -3.450 1.00 0.00 C ATOM 118 OE1 GLN A 7 -4.545 5.363 -2.379 1.00 0.00 O ATOM 119 NE2 GLN A 7 -5.604 5.983 -4.258 1.00 0.00 N ATOM 0 H GLN A 7 -2.758 1.137 -2.615 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.671 3.788 -1.691 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.236 1.632 -3.147 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.028 2.818 -2.129 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.328 3.414 -4.575 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.076 3.491 -4.490 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.036 5.697 -5.137 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.576 6.970 -4.001 1.00 0.00 H new ATOM 128 N ALA A 8 -4.282 2.830 0.509 1.00 0.00 N ATOM 129 CA ALA A 8 -4.512 2.283 1.841 1.00 0.00 C ATOM 130 C ALA A 8 -5.491 1.115 1.795 1.00 0.00 C ATOM 131 O ALA A 8 -6.647 1.277 1.401 1.00 0.00 O ATOM 132 CB ALA A 8 -5.029 3.368 2.776 1.00 0.00 C ATOM 0 H ALA A 8 -4.249 3.849 0.470 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.561 1.912 2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.196 2.945 3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.295 4.171 2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.967 3.766 2.388 1.00 0.00 H new ATOM 138 N CYS A 9 -5.023 -0.060 2.201 1.00 0.00 N ATOM 139 CA CYS A 9 -5.862 -1.251 2.207 1.00 0.00 C ATOM 140 C CYS A 9 -7.302 -0.899 2.565 1.00 0.00 C ATOM 141 O CYS A 9 -8.237 -1.606 2.192 1.00 0.00 O ATOM 142 CB CYS A 9 -5.315 -2.278 3.199 1.00 0.00 C ATOM 143 SG CYS A 9 -5.825 -3.995 2.853 1.00 0.00 S ATOM 0 H CYS A 9 -4.069 -0.212 2.529 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.850 -1.680 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.226 -2.226 3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.644 -2.008 4.203 1.00 0.00 H new ATOM 148 N TRP A 10 -7.469 0.204 3.288 1.00 0.00 N ATOM 149 CA TRP A 10 -8.792 0.656 3.696 1.00 0.00 C ATOM 150 C TRP A 10 -9.482 1.402 2.560 1.00 0.00 C ATOM 151 O TRP A 10 -10.604 1.070 2.173 1.00 0.00 O ATOM 152 CB TRP A 10 -8.685 1.564 4.920 1.00 0.00 C ATOM 153 CG TRP A 10 -7.275 1.884 5.300 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.328 1.022 5.777 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.652 3.164 5.232 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.154 1.697 6.009 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.329 3.017 5.680 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.096 4.421 4.832 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.442 4.088 5.740 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.218 5.487 4.889 1.00 0.00 C ATOM 161 CH2 TRP A 10 -4.902 5.314 5.339 1.00 0.00 C ATOM 0 H TRP A 10 -6.704 0.800 3.603 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.388 -0.221 3.950 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.220 2.493 4.722 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.181 1.084 5.764 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.480 -0.034 5.947 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.293 1.284 6.367 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.109 4.561 4.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.429 3.957 6.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.551 6.468 4.582 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.237 6.165 5.370 1.00 0.00 H new ATOM 172 N SER A 11 -8.804 2.413 2.029 1.00 0.00 N ATOM 173 CA SER A 11 -9.345 3.212 0.936 1.00 0.00 C ATOM 174 C SER A 11 -10.281 2.381 0.064 1.00 0.00 C ATOM 175 O SER A 11 -11.191 2.914 -0.568 1.00 0.00 O ATOM 176 CB SER A 11 -8.210 3.785 0.085 1.00 0.00 C ATOM 177 OG SER A 11 -8.705 4.698 -0.879 1.00 0.00 O ATOM 0 H SER A 11 -7.875 2.699 2.339 1.00 0.00 H new ATOM 0 HA SER A 11 -9.916 4.033 1.369 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.487 4.287 0.728 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.682 2.974 -0.416 1.00 0.00 H new ATOM 0 HG SER A 11 -7.960 5.051 -1.408 1.00 0.00 H new ATOM 183 N HIS A 12 -10.046 1.074 0.034 1.00 0.00 N ATOM 184 CA HIS A 12 -10.868 0.170 -0.764 1.00 0.00 C ATOM 185 C HIS A 12 -11.643 -0.794 0.129 1.00 0.00 C ATOM 186 O HIS A 12 -12.694 -1.308 -0.260 1.00 0.00 O ATOM 187 CB HIS A 12 -9.996 -0.615 -1.745 1.00 0.00 C ATOM 188 CG HIS A 12 -9.870 0.038 -3.086 1.00 0.00 C ATOM 189 ND1 HIS A 12 -10.851 -0.033 -4.054 1.00 0.00 N ATOM 190 CD2 HIS A 12 -8.870 0.780 -3.620 1.00 0.00 C ATOM 191 CE1 HIS A 12 -10.458 0.634 -5.126 1.00 0.00 C ATOM 192 NE2 HIS A 12 -9.262 1.137 -4.886 1.00 0.00 N ATOM 0 H HIS A 12 -9.295 0.617 0.551 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.583 0.771 -1.325 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -9.002 -0.740 -1.316 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -10.415 -1.613 -1.874 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.939 1.042 -3.139 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -11.020 0.748 -6.041 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.716 1.701 -5.537 1.00 0.00 H new ATOM 201 N SER A 13 -11.121 -1.036 1.326 1.00 0.00 N ATOM 202 CA SER A 13 -11.765 -1.939 2.274 1.00 0.00 C ATOM 203 C SER A 13 -11.346 -3.384 2.018 1.00 0.00 C ATOM 204 O SER A 13 -12.080 -4.150 1.396 1.00 0.00 O ATOM 205 CB SER A 13 -13.286 -1.812 2.177 1.00 0.00 C ATOM 206 OG SER A 13 -13.901 -2.096 3.421 1.00 0.00 O ATOM 0 H SER A 13 -10.253 -0.620 1.664 1.00 0.00 H new ATOM 0 HA SER A 13 -11.447 -1.660 3.279 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.550 -0.804 1.859 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.664 -2.496 1.417 1.00 0.00 H new ATOM 0 HG SER A 13 -14.873 -2.006 3.333 1.00 0.00 H new ATOM 212 N GLY A 14 -10.163 -3.745 2.503 1.00 0.00 N ATOM 213 CA GLY A 14 -9.668 -5.095 2.317 1.00 0.00 C ATOM 214 C GLY A 14 -9.239 -5.741 3.620 1.00 0.00 C ATOM 215 O GLY A 14 -9.778 -5.427 4.681 1.00 0.00 O ATOM 0 H GLY A 14 -9.539 -3.127 3.021 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.445 -5.703 1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.823 -5.077 1.629 1.00 0.00 H new ATOM 219 N VAL A 15 -8.268 -6.644 3.540 1.00 0.00 N ATOM 220 CA VAL A 15 -7.768 -7.334 4.723 1.00 0.00 C ATOM 221 C VAL A 15 -6.243 -7.340 4.754 1.00 0.00 C ATOM 222 O VAL A 15 -5.589 -7.109 3.737 1.00 0.00 O ATOM 223 CB VAL A 15 -8.274 -8.786 4.781 1.00 0.00 C ATOM 224 CG1 VAL A 15 -8.489 -9.220 6.224 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.556 -8.939 3.976 1.00 0.00 C ATOM 0 H VAL A 15 -7.812 -6.915 2.669 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.145 -6.789 5.589 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.515 -9.432 4.339 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.847 -10.249 6.245 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.547 -9.152 6.769 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.227 -8.570 6.693 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.898 -9.973 4.029 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.323 -8.281 4.385 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.367 -8.673 2.936 1.00 0.00 H new ATOM 235 N CYS A 16 -5.683 -7.606 5.930 1.00 0.00 N ATOM 236 CA CYS A 16 -4.236 -7.647 6.097 1.00 0.00 C ATOM 237 C CYS A 16 -3.800 -8.974 6.708 1.00 0.00 C ATOM 238 O CYS A 16 -4.072 -9.252 7.876 1.00 0.00 O ATOM 239 CB CYS A 16 -3.771 -6.487 6.981 1.00 0.00 C ATOM 240 SG CYS A 16 -3.605 -4.901 6.100 1.00 0.00 S ATOM 0 H CYS A 16 -6.211 -7.796 6.782 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.777 -7.551 5.113 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.479 -6.363 7.801 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.810 -6.746 7.426 1.00 0.00 H new ATOM 245 N ARG A 17 -3.130 -9.796 5.906 1.00 0.00 N ATOM 246 CA ARG A 17 -2.663 -11.100 6.367 1.00 0.00 C ATOM 247 C ARG A 17 -1.139 -11.164 6.384 1.00 0.00 C ATOM 248 O ARG A 17 -0.472 -10.600 5.517 1.00 0.00 O ATOM 249 CB ARG A 17 -3.222 -12.204 5.469 1.00 0.00 C ATOM 250 CG ARG A 17 -4.140 -11.687 4.374 1.00 0.00 C ATOM 251 CD ARG A 17 -5.273 -12.659 4.090 1.00 0.00 C ATOM 252 NE ARG A 17 -6.533 -12.222 4.684 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.620 -12.982 4.748 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.601 -14.212 4.254 1.00 0.00 N ATOM 255 NH2 ARG A 17 -8.729 -12.513 5.305 1.00 0.00 N ATOM 0 H ARG A 17 -2.898 -9.583 4.936 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.021 -11.248 7.386 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.393 -12.745 5.012 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.769 -12.919 6.083 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.553 -10.722 4.669 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.564 -11.522 3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.398 -12.765 3.012 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.012 -13.643 4.478 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.581 -11.280 5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.751 -14.576 3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.437 -14.795 4.304 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.748 -11.567 5.685 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.563 -13.099 5.353 1.00 0.00 H new ATOM 269 N ASP A 18 -0.594 -11.859 7.377 1.00 0.00 N ATOM 270 CA ASP A 18 0.849 -12.003 7.513 1.00 0.00 C ATOM 271 C ASP A 18 1.532 -11.956 6.151 1.00 0.00 C ATOM 272 O ASP A 18 1.086 -12.595 5.197 1.00 0.00 O ATOM 273 CB ASP A 18 1.187 -13.315 8.218 1.00 0.00 C ATOM 274 CG ASP A 18 0.562 -13.410 9.597 1.00 0.00 C ATOM 275 OD1 ASP A 18 -0.653 -13.137 9.716 1.00 0.00 O ATOM 276 OD2 ASP A 18 1.282 -13.753 10.555 1.00 0.00 O ATOM 0 H ASP A 18 -1.133 -12.333 8.102 1.00 0.00 H new ATOM 0 HA ASP A 18 1.216 -11.170 8.113 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.843 -14.151 7.608 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.269 -13.408 8.306 1.00 0.00 H new ATOM 281 N LYS A 19 2.617 -11.195 6.070 1.00 0.00 N ATOM 282 CA LYS A 19 3.365 -11.063 4.826 1.00 0.00 C ATOM 283 C LYS A 19 3.904 -12.412 4.370 1.00 0.00 C ATOM 284 O LYS A 19 4.741 -12.488 3.471 1.00 0.00 O ATOM 285 CB LYS A 19 4.516 -10.070 5.003 1.00 0.00 C ATOM 286 CG LYS A 19 5.887 -10.690 4.801 1.00 0.00 C ATOM 287 CD LYS A 19 6.372 -10.514 3.372 1.00 0.00 C ATOM 288 CE LYS A 19 7.582 -11.388 3.082 1.00 0.00 C ATOM 289 NZ LYS A 19 7.845 -12.355 4.183 1.00 0.00 N ATOM 0 H LYS A 19 2.998 -10.660 6.851 1.00 0.00 H new ATOM 0 HA LYS A 19 2.687 -10.688 4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.389 -9.250 4.297 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.464 -9.640 6.003 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.599 -10.232 5.487 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.847 -11.752 5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.567 -10.764 2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.627 -9.468 3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.422 -11.932 2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.459 -10.757 2.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.657 -12.955 3.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.056 -11.835 5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.006 -12.952 4.329 1.00 0.00 H new ATOM 303 N SER A 20 3.415 -13.475 4.995 1.00 0.00 N ATOM 304 CA SER A 20 3.840 -14.828 4.655 1.00 0.00 C ATOM 305 C SER A 20 2.649 -15.778 4.653 1.00 0.00 C ATOM 306 O SER A 20 2.809 -16.993 4.537 1.00 0.00 O ATOM 307 CB SER A 20 4.898 -15.318 5.644 1.00 0.00 C ATOM 308 OG SER A 20 5.892 -16.087 4.989 1.00 0.00 O ATOM 0 H SER A 20 2.722 -13.427 5.742 1.00 0.00 H new ATOM 0 HA SER A 20 4.274 -14.809 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.361 -14.464 6.138 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.424 -15.917 6.421 1.00 0.00 H new ATOM 0 HG SER A 20 6.557 -16.387 5.643 1.00 0.00 H new ATOM 314 N GLU A 21 1.453 -15.214 4.786 1.00 0.00 N ATOM 315 CA GLU A 21 0.237 -15.998 4.806 1.00 0.00 C ATOM 316 C GLU A 21 0.160 -16.913 3.600 1.00 0.00 C ATOM 317 O GLU A 21 0.607 -16.575 2.505 1.00 0.00 O ATOM 318 CB GLU A 21 -0.988 -15.088 4.848 1.00 0.00 C ATOM 319 CG GLU A 21 -2.198 -15.735 5.494 1.00 0.00 C ATOM 320 CD GLU A 21 -3.437 -15.661 4.625 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.391 -14.982 3.580 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.457 -16.284 4.992 1.00 0.00 O ATOM 0 H GLU A 21 1.306 -14.209 4.882 1.00 0.00 H new ATOM 0 HA GLU A 21 0.252 -16.613 5.706 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.737 -14.178 5.394 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.244 -14.789 3.832 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.974 -16.779 5.711 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.399 -15.248 6.448 1.00 0.00 H new ATOM 329 N ARG A 22 -0.411 -18.078 3.828 1.00 0.00 N ATOM 330 CA ARG A 22 -0.568 -19.080 2.790 1.00 0.00 C ATOM 331 C ARG A 22 -1.939 -18.972 2.130 1.00 0.00 C ATOM 332 O ARG A 22 -2.185 -19.567 1.081 1.00 0.00 O ATOM 333 CB ARG A 22 -0.383 -20.471 3.391 1.00 0.00 C ATOM 334 CG ARG A 22 1.010 -21.036 3.194 1.00 0.00 C ATOM 335 CD ARG A 22 0.973 -22.373 2.471 1.00 0.00 C ATOM 336 NE ARG A 22 0.060 -23.316 3.112 1.00 0.00 N ATOM 337 CZ ARG A 22 -0.230 -24.512 2.613 1.00 0.00 C ATOM 338 NH1 ARG A 22 0.321 -24.910 1.474 1.00 0.00 N ATOM 339 NH2 ARG A 22 -1.070 -25.314 3.254 1.00 0.00 N ATOM 0 H ARG A 22 -0.780 -18.358 4.737 1.00 0.00 H new ATOM 0 HA ARG A 22 0.189 -18.910 2.025 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.602 -20.429 4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.108 -21.151 2.944 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.613 -20.329 2.623 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.494 -21.159 4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.666 -22.218 1.437 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.976 -22.799 2.446 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.379 -23.041 3.991 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.969 -24.297 0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.097 -25.829 1.093 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.494 -25.012 4.131 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.292 -26.232 2.870 1.00 0.00 H new ATOM 353 N ASN A 23 -2.827 -18.207 2.756 1.00 0.00 N ATOM 354 CA ASN A 23 -4.175 -18.014 2.236 1.00 0.00 C ATOM 355 C ASN A 23 -4.497 -16.528 2.112 1.00 0.00 C ATOM 356 O ASN A 23 -5.453 -16.038 2.710 1.00 0.00 O ATOM 357 CB ASN A 23 -5.197 -18.693 3.148 1.00 0.00 C ATOM 358 CG ASN A 23 -6.432 -19.151 2.398 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.389 -18.394 2.235 1.00 0.00 O ATOM 360 ND2 ASN A 23 -6.415 -20.396 1.934 1.00 0.00 N ATOM 0 H ASN A 23 -2.636 -17.710 3.626 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.226 -18.466 1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.732 -19.551 3.634 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.491 -18.001 3.937 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.217 -20.759 1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.600 -20.988 2.093 1.00 0.00 H new ATOM 367 N CYS A 24 -3.687 -15.818 1.334 1.00 0.00 N ATOM 368 CA CYS A 24 -3.881 -14.386 1.136 1.00 0.00 C ATOM 369 C CYS A 24 -4.113 -14.059 -0.335 1.00 0.00 C ATOM 370 O CYS A 24 -3.252 -14.306 -1.180 1.00 0.00 O ATOM 371 CB CYS A 24 -2.668 -13.612 1.653 1.00 0.00 C ATOM 372 SG CYS A 24 -2.889 -11.804 1.666 1.00 0.00 S ATOM 0 H CYS A 24 -2.891 -16.210 0.831 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.766 -14.087 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.442 -13.947 2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.804 -13.857 1.035 1.00 0.00 H new ATOM 377 N LYS A 25 -5.278 -13.491 -0.635 1.00 0.00 N ATOM 378 CA LYS A 25 -5.616 -13.118 -2.003 1.00 0.00 C ATOM 379 C LYS A 25 -4.918 -11.819 -2.389 1.00 0.00 C ATOM 380 O LYS A 25 -5.344 -10.731 -1.998 1.00 0.00 O ATOM 381 CB LYS A 25 -7.131 -12.963 -2.151 1.00 0.00 C ATOM 382 CG LYS A 25 -7.925 -13.714 -1.096 1.00 0.00 C ATOM 383 CD LYS A 25 -9.356 -13.206 -1.008 1.00 0.00 C ATOM 384 CE LYS A 25 -10.356 -14.297 -1.352 1.00 0.00 C ATOM 385 NZ LYS A 25 -11.342 -13.845 -2.373 1.00 0.00 N ATOM 0 H LYS A 25 -6.002 -13.280 0.051 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.275 -13.909 -2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.386 -11.904 -2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.429 -13.316 -3.138 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.930 -14.778 -1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.439 -13.604 -0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.551 -12.837 -0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.487 -12.364 -1.687 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.824 -15.173 -1.724 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.883 -14.604 -0.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.006 -14.618 -2.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.868 -13.025 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.841 -13.576 -3.244 1.00 0.00 H new ATOM 399 N PRO A 26 -3.829 -11.920 -3.162 1.00 0.00 N ATOM 400 CA PRO A 26 -3.057 -10.758 -3.603 1.00 0.00 C ATOM 401 C PRO A 26 -3.943 -9.584 -4.012 1.00 0.00 C ATOM 402 O PRO A 26 -4.526 -9.582 -5.096 1.00 0.00 O ATOM 403 CB PRO A 26 -2.293 -11.298 -4.808 1.00 0.00 C ATOM 404 CG PRO A 26 -2.075 -12.740 -4.495 1.00 0.00 C ATOM 405 CD PRO A 26 -3.257 -13.182 -3.666 1.00 0.00 C ATOM 0 HA PRO A 26 -2.421 -10.361 -2.811 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.864 -11.173 -5.728 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.347 -10.774 -4.946 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.001 -13.329 -5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.143 -12.882 -3.948 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.979 -13.737 -4.264 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.950 -13.836 -2.850 1.00 0.00 H new ATOM 413 N MET A 27 -4.037 -8.585 -3.137 1.00 0.00 N ATOM 414 CA MET A 27 -4.846 -7.405 -3.411 1.00 0.00 C ATOM 415 C MET A 27 -3.971 -6.250 -3.889 1.00 0.00 C ATOM 416 O MET A 27 -3.541 -5.414 -3.094 1.00 0.00 O ATOM 417 CB MET A 27 -5.622 -6.991 -2.159 1.00 0.00 C ATOM 418 CG MET A 27 -6.913 -6.247 -2.463 1.00 0.00 C ATOM 419 SD MET A 27 -6.822 -5.290 -3.988 1.00 0.00 S ATOM 420 CE MET A 27 -7.715 -6.360 -5.112 1.00 0.00 C ATOM 0 H MET A 27 -3.563 -8.571 -2.234 1.00 0.00 H new ATOM 0 HA MET A 27 -5.555 -7.653 -4.201 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.854 -7.881 -1.574 1.00 0.00 H new ATOM 0 HB3 MET A 27 -4.986 -6.360 -1.539 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.731 -6.963 -2.537 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.147 -5.580 -1.634 1.00 0.00 H new ATOM 0 HE1 MET A 27 -7.206 -6.381 -6.076 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.754 -7.369 -4.701 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.729 -5.983 -5.245 1.00 0.00 H new ATOM 430 N ALA A 28 -3.708 -6.213 -5.190 1.00 0.00 N ATOM 431 CA ALA A 28 -2.883 -5.168 -5.777 1.00 0.00 C ATOM 432 C ALA A 28 -3.437 -3.785 -5.459 1.00 0.00 C ATOM 433 O ALA A 28 -4.422 -3.648 -4.735 1.00 0.00 O ATOM 434 CB ALA A 28 -2.782 -5.362 -7.281 1.00 0.00 C ATOM 0 H ALA A 28 -4.057 -6.899 -5.860 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.886 -5.240 -5.342 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.162 -4.574 -7.709 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.333 -6.332 -7.493 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.778 -5.319 -7.721 1.00 0.00 H new ATOM 440 N TRP A 29 -2.794 -2.767 -6.013 1.00 0.00 N ATOM 441 CA TRP A 29 -3.209 -1.391 -5.807 1.00 0.00 C ATOM 442 C TRP A 29 -3.726 -1.175 -4.392 1.00 0.00 C ATOM 443 O TRP A 29 -4.928 -1.011 -4.174 1.00 0.00 O ATOM 444 CB TRP A 29 -4.272 -1.017 -6.832 1.00 0.00 C ATOM 445 CG TRP A 29 -3.868 -1.342 -8.237 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.574 -2.071 -9.149 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.654 -0.950 -8.885 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.873 -2.152 -10.330 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.692 -1.472 -10.191 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.540 -0.207 -8.485 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.656 -1.274 -11.102 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.513 -0.012 -9.390 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.577 -0.542 -10.684 1.00 0.00 C ATOM 0 H TRP A 29 -1.976 -2.872 -6.613 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.342 -0.744 -5.940 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.198 -1.541 -6.595 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.482 0.050 -6.757 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.541 -2.518 -8.970 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -4.182 -2.639 -11.171 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.482 0.207 -7.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.703 -1.683 -12.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.354 0.559 -9.093 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.242 -0.370 -11.367 1.00 0.00 H new ATOM 464 N THR A 30 -2.808 -1.171 -3.434 1.00 0.00 N ATOM 465 CA THR A 30 -3.158 -0.971 -2.033 1.00 0.00 C ATOM 466 C THR A 30 -2.142 -1.642 -1.116 1.00 0.00 C ATOM 467 O THR A 30 -1.599 -2.698 -1.441 1.00 0.00 O ATOM 468 CB THR A 30 -4.556 -1.522 -1.753 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.751 -1.712 -0.363 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.827 -2.844 -2.438 1.00 0.00 C ATOM 0 H THR A 30 -1.811 -1.305 -3.603 1.00 0.00 H new ATOM 0 HA THR A 30 -3.149 0.100 -1.832 1.00 0.00 H new ATOM 0 HB THR A 30 -5.245 -0.777 -2.151 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.024 -2.638 -0.195 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.836 -3.178 -2.197 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.733 -2.721 -3.517 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.107 -3.586 -2.094 1.00 0.00 H new ATOM 478 N TYR A 31 -1.891 -1.023 0.033 1.00 0.00 N ATOM 479 CA TYR A 31 -0.942 -1.561 0.999 1.00 0.00 C ATOM 480 C TYR A 31 -1.599 -1.742 2.364 1.00 0.00 C ATOM 481 O TYR A 31 -2.764 -1.396 2.552 1.00 0.00 O ATOM 482 CB TYR A 31 0.275 -0.640 1.121 1.00 0.00 C ATOM 483 CG TYR A 31 -0.069 0.767 1.551 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.122 1.011 2.423 1.00 0.00 C ATOM 485 CD2 TYR A 31 0.659 1.854 1.083 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.439 2.298 2.817 1.00 0.00 C ATOM 487 CE2 TYR A 31 0.350 3.143 1.473 1.00 0.00 C ATOM 488 CZ TYR A 31 -0.699 3.358 2.340 1.00 0.00 C ATOM 489 OH TYR A 31 -1.011 4.641 2.731 1.00 0.00 O ATOM 0 H TYR A 31 -2.332 -0.148 0.317 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.613 -2.537 0.642 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.974 -1.069 1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.788 -0.602 0.160 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.703 0.182 2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.481 1.688 0.402 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.262 2.471 3.495 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.927 3.977 1.101 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.393 5.272 2.306 1.00 0.00 H new ATOM 499 N CYS A 32 -0.844 -2.286 3.312 1.00 0.00 N ATOM 500 CA CYS A 32 -1.353 -2.517 4.656 1.00 0.00 C ATOM 501 C CYS A 32 -0.875 -1.430 5.614 1.00 0.00 C ATOM 502 O CYS A 32 -0.315 -0.418 5.194 1.00 0.00 O ATOM 503 CB CYS A 32 -0.905 -3.888 5.156 1.00 0.00 C ATOM 504 SG CYS A 32 -2.084 -5.231 4.798 1.00 0.00 S ATOM 0 H CYS A 32 0.124 -2.575 3.173 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.442 -2.486 4.619 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.056 -4.132 4.703 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.746 -3.836 6.233 1.00 0.00 H new ATOM 509 N GLU A 33 -1.098 -1.650 6.906 1.00 0.00 N ATOM 510 CA GLU A 33 -0.688 -0.692 7.926 1.00 0.00 C ATOM 511 C GLU A 33 0.635 -1.109 8.560 1.00 0.00 C ATOM 512 O GLU A 33 1.408 -0.267 9.016 1.00 0.00 O ATOM 513 CB GLU A 33 -1.767 -0.568 9.004 1.00 0.00 C ATOM 514 CG GLU A 33 -3.118 -0.123 8.465 1.00 0.00 C ATOM 515 CD GLU A 33 -3.818 0.855 9.386 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.480 2.057 9.343 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.707 0.420 10.149 1.00 0.00 O ATOM 0 H GLU A 33 -1.560 -2.483 7.271 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.552 0.277 7.446 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.883 -1.530 9.502 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.434 0.144 9.759 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.981 0.339 7.487 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.753 -0.997 8.319 1.00 0.00 H new ATOM 524 N ASN A 34 0.888 -2.413 8.584 1.00 0.00 N ATOM 525 CA ASN A 34 2.118 -2.942 9.160 1.00 0.00 C ATOM 526 C ASN A 34 3.121 -3.297 8.069 1.00 0.00 C ATOM 527 O ASN A 34 2.796 -4.013 7.122 1.00 0.00 O ATOM 528 CB ASN A 34 1.815 -4.176 10.013 1.00 0.00 C ATOM 529 CG ASN A 34 2.631 -4.211 11.291 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.736 -4.753 11.320 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.089 -3.630 12.355 1.00 0.00 N ATOM 0 H ASN A 34 0.257 -3.123 8.211 1.00 0.00 H new ATOM 0 HA ASN A 34 2.556 -2.170 9.792 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.754 -4.190 10.262 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.018 -5.075 9.431 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.592 -3.621 13.243 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.170 -3.193 12.285 1.00 0.00 H new ATOM 538 N ARG A 35 4.341 -2.790 8.207 1.00 0.00 N ATOM 539 CA ARG A 35 5.394 -3.051 7.233 1.00 0.00 C ATOM 540 C ARG A 35 5.682 -4.546 7.126 1.00 0.00 C ATOM 541 O ARG A 35 6.710 -4.952 6.581 1.00 0.00 O ATOM 542 CB ARG A 35 6.671 -2.302 7.621 1.00 0.00 C ATOM 543 CG ARG A 35 7.210 -1.404 6.519 1.00 0.00 C ATOM 544 CD ARG A 35 8.706 -1.181 6.667 1.00 0.00 C ATOM 545 NE ARG A 35 9.474 -2.366 6.296 1.00 0.00 N ATOM 546 CZ ARG A 35 10.631 -2.318 5.646 1.00 0.00 C ATOM 547 NH1 ARG A 35 11.152 -1.149 5.298 1.00 0.00 N ATOM 548 NH2 ARG A 35 11.271 -3.443 5.345 1.00 0.00 N ATOM 0 H ARG A 35 4.625 -2.195 8.985 1.00 0.00 H new ATOM 0 HA ARG A 35 5.051 -2.696 6.261 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.473 -1.697 8.506 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.438 -3.027 7.895 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.002 -1.853 5.548 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.693 -0.445 6.544 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.011 -0.341 6.043 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.932 -0.910 7.698 1.00 0.00 H new ATOM 0 HE ARG A 35 9.101 -3.281 6.550 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.664 -0.284 5.530 1.00 0.00 H new ATOM 0 HH12 ARG A 35 12.041 -1.115 4.799 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.874 -4.343 5.613 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.160 -3.406 4.846 1.00 0.00 H new ATOM 562 N ASN A 36 4.776 -5.360 7.656 1.00 0.00 N ATOM 563 CA ASN A 36 4.935 -6.803 7.624 1.00 0.00 C ATOM 564 C ASN A 36 3.609 -7.483 7.302 1.00 0.00 C ATOM 565 O ASN A 36 3.516 -8.710 7.280 1.00 0.00 O ATOM 566 CB ASN A 36 5.458 -7.290 8.974 1.00 0.00 C ATOM 567 CG ASN A 36 6.292 -8.547 8.849 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.465 -8.568 9.216 1.00 0.00 O ATOM 569 ND2 ASN A 36 5.685 -9.603 8.325 1.00 0.00 N ATOM 0 H ASN A 36 3.922 -5.041 8.114 1.00 0.00 H new ATOM 0 HA ASN A 36 5.651 -7.060 6.843 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.057 -6.504 9.434 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.616 -7.480 9.640 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.194 -10.480 8.212 1.00 0.00 H new ATOM 0 HD22 ASN A 36 4.709 -9.538 8.035 1.00 0.00 H new ATOM 576 N GLN A 37 2.586 -6.674 7.059 1.00 0.00 N ATOM 577 CA GLN A 37 1.260 -7.189 6.745 1.00 0.00 C ATOM 578 C GLN A 37 0.904 -6.929 5.284 1.00 0.00 C ATOM 579 O GLN A 37 1.257 -5.891 4.722 1.00 0.00 O ATOM 580 CB GLN A 37 0.222 -6.550 7.666 1.00 0.00 C ATOM 581 CG GLN A 37 -0.666 -7.561 8.373 1.00 0.00 C ATOM 582 CD GLN A 37 -1.888 -6.925 9.006 1.00 0.00 C ATOM 583 OE1 GLN A 37 -2.057 -5.707 8.973 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.749 -7.751 9.590 1.00 0.00 N ATOM 0 H GLN A 37 2.650 -5.656 7.073 1.00 0.00 H new ATOM 0 HA GLN A 37 1.263 -8.267 6.904 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.735 -5.944 8.413 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.403 -5.875 7.082 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.985 -8.320 7.659 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.087 -8.071 9.143 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.570 -8.755 9.594 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.589 -7.381 10.034 1.00 0.00 H new ATOM 593 N LYS A 38 0.210 -7.884 4.672 1.00 0.00 N ATOM 594 CA LYS A 38 -0.191 -7.769 3.274 1.00 0.00 C ATOM 595 C LYS A 38 -1.658 -7.377 3.147 1.00 0.00 C ATOM 596 O LYS A 38 -2.447 -7.572 4.071 1.00 0.00 O ATOM 597 CB LYS A 38 0.051 -9.096 2.553 1.00 0.00 C ATOM 598 CG LYS A 38 1.046 -9.998 3.260 1.00 0.00 C ATOM 599 CD LYS A 38 1.660 -11.007 2.303 1.00 0.00 C ATOM 600 CE LYS A 38 1.175 -12.418 2.594 1.00 0.00 C ATOM 601 NZ LYS A 38 0.304 -12.943 1.507 1.00 0.00 N ATOM 0 H LYS A 38 -0.087 -8.749 5.124 1.00 0.00 H new ATOM 0 HA LYS A 38 0.411 -6.985 2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.897 -9.624 2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.411 -8.892 1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.834 -9.392 3.707 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.548 -10.524 4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.406 -10.738 1.278 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.746 -10.971 2.383 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.033 -13.078 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.625 -12.426 3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.050 -13.931 1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.561 -12.369 1.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.813 -12.897 0.601 1.00 0.00 H new ATOM 615 N CYS A 39 -2.018 -6.836 1.986 1.00 0.00 N ATOM 616 CA CYS A 39 -3.392 -6.429 1.721 1.00 0.00 C ATOM 617 C CYS A 39 -4.020 -7.338 0.672 1.00 0.00 C ATOM 618 O CYS A 39 -3.660 -7.294 -0.505 1.00 0.00 O ATOM 619 CB CYS A 39 -3.442 -4.974 1.253 1.00 0.00 C ATOM 620 SG CYS A 39 -5.128 -4.339 0.979 1.00 0.00 S ATOM 0 H CYS A 39 -1.374 -6.670 1.213 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.960 -6.515 2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.945 -4.348 1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.875 -4.882 0.326 1.00 0.00 H new ATOM 625 N CYS A 40 -4.953 -8.167 1.113 1.00 0.00 N ATOM 626 CA CYS A 40 -5.626 -9.101 0.227 1.00 0.00 C ATOM 627 C CYS A 40 -7.100 -8.744 0.068 1.00 0.00 C ATOM 628 O CYS A 40 -7.602 -7.827 0.718 1.00 0.00 O ATOM 629 CB CYS A 40 -5.486 -10.518 0.775 1.00 0.00 C ATOM 630 SG CYS A 40 -4.091 -11.451 0.070 1.00 0.00 S ATOM 0 H CYS A 40 -5.262 -8.211 2.084 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.158 -9.042 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.366 -10.468 1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.409 -11.064 0.582 1.00 0.00 H new ATOM 635 N GLU A 41 -7.790 -9.477 -0.800 1.00 0.00 N ATOM 636 CA GLU A 41 -9.206 -9.242 -1.047 1.00 0.00 C ATOM 637 C GLU A 41 -9.996 -9.265 0.257 1.00 0.00 C ATOM 638 O GLU A 41 -10.290 -8.219 0.836 1.00 0.00 O ATOM 639 CB GLU A 41 -9.756 -10.297 -2.009 1.00 0.00 C ATOM 640 CG GLU A 41 -10.260 -9.723 -3.323 1.00 0.00 C ATOM 641 CD GLU A 41 -11.066 -8.451 -3.133 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.519 -8.202 -1.996 1.00 0.00 O ATOM 643 OE2 GLU A 41 -11.244 -7.708 -4.120 1.00 0.00 O ATOM 0 H GLU A 41 -7.389 -10.240 -1.345 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.314 -8.256 -1.498 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.975 -11.028 -2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.570 -10.832 -1.520 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.411 -9.517 -3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.876 -10.467 -3.828 1.00 0.00 H new ATOM 650 N TYR A 42 -10.338 -10.465 0.714 1.00 0.00 N ATOM 651 CA TYR A 42 -11.093 -10.625 1.951 1.00 0.00 C ATOM 652 C TYR A 42 -10.403 -11.611 2.887 1.00 0.00 C ATOM 653 O TYR A 42 -9.579 -12.411 2.397 1.00 0.00 O ATOM 654 CB TYR A 42 -12.514 -11.100 1.648 1.00 0.00 C ATOM 655 CG TYR A 42 -13.407 -11.148 2.865 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.216 -10.273 3.928 1.00 0.00 C ATOM 657 CD2 TYR A 42 -14.447 -12.066 2.953 1.00 0.00 C ATOM 658 CE1 TYR A 42 -14.031 -10.314 5.042 1.00 0.00 C ATOM 659 CE2 TYR A 42 -15.269 -12.112 4.064 1.00 0.00 C ATOM 660 CZ TYR A 42 -15.056 -11.235 5.106 1.00 0.00 C ATOM 661 OH TYR A 42 -15.870 -11.277 6.214 1.00 0.00 O ATOM 662 OXT TYR A 42 -10.691 -11.574 4.101 1.00 0.00 O ATOM 0 H TYR A 42 -10.104 -11.341 0.246 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.140 -9.655 2.446 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.960 -10.437 0.906 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.469 -12.093 1.201 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.416 -9.549 3.882 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.616 -12.756 2.139 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.867 -9.628 5.860 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -16.073 -12.831 4.115 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.542 -11.981 6.100 1.00 0.00 H new TER 672 TYR A 42