USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 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 34 THR OG1 : rot 120:sc= -0.432 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.0211 USER MOD Set 2.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 32 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 1 CYS N :NH3+ -111:sc= 0.111 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 153:sc= -0.0999 (180deg=-0.752) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.659 F(o=-3.1,f=-0.66) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 162:sc= -9.81! (180deg=-10.5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -3.1 K(o=-3.1,f=-3.9!) USER MOD Single : A 28 GLN :FLIP amide:sc= -2.12 F(o=-3.2!,f=-2.1) USER MOD Single : A 33 SER OG : rot 48:sc= 0.067 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -176:sc= -4.5! (180deg=-4.73!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.399 0.153 0.116 1.00 1.00 N ATOM 2 CA CYS A 1 2.158 0.128 -1.166 1.00 1.00 C ATOM 3 C CYS A 1 3.639 0.347 -0.895 1.00 1.00 C ATOM 4 O CYS A 1 4.029 0.734 0.206 1.00 1.00 O ATOM 5 CB CYS A 1 1.655 1.206 -2.122 1.00 1.00 C ATOM 6 SG CYS A 1 2.080 0.859 -3.836 1.00 1.00 S ATOM 0 H1 CYS A 1 1.041 -0.801 0.326 1.00 1.00 H new ATOM 0 H2 CYS A 1 2.026 0.464 0.885 1.00 1.00 H new ATOM 0 H3 CYS A 1 0.599 0.813 0.033 1.00 1.00 H new ATOM 0 HA CYS A 1 2.007 -0.847 -1.629 1.00 1.00 H new ATOM 0 HB2 CYS A 1 0.572 1.293 -2.030 1.00 1.00 H new ATOM 0 HB3 CYS A 1 2.077 2.169 -1.834 1.00 1.00 H new ATOM 13 N ALA A 2 4.461 0.106 -1.910 1.00 1.00 N ATOM 14 CA ALA A 2 5.902 0.286 -1.788 1.00 1.00 C ATOM 15 C ALA A 2 6.439 1.034 -3.000 1.00 1.00 C ATOM 16 O ALA A 2 5.769 1.127 -4.029 1.00 1.00 O ATOM 17 CB ALA A 2 6.590 -1.072 -1.663 1.00 1.00 C ATOM 0 H ALA A 2 4.153 -0.215 -2.828 1.00 1.00 H new ATOM 0 HA ALA A 2 6.110 0.871 -0.892 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.667 -0.927 -1.572 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.217 -1.589 -0.778 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.378 -1.670 -2.549 1.00 1.00 H new ATOM 23 N LYS A 3 7.648 1.566 -2.876 1.00 1.00 N ATOM 24 CA LYS A 3 8.271 2.306 -3.967 1.00 1.00 C ATOM 25 C LYS A 3 9.350 1.455 -4.622 1.00 1.00 C ATOM 26 O LYS A 3 9.616 0.334 -4.190 1.00 1.00 O ATOM 27 CB LYS A 3 8.878 3.604 -3.440 1.00 1.00 C ATOM 28 CG LYS A 3 7.812 4.679 -3.255 1.00 1.00 C ATOM 29 CD LYS A 3 7.617 5.018 -1.779 1.00 1.00 C ATOM 30 CE LYS A 3 8.678 6.003 -1.293 1.00 1.00 C ATOM 31 NZ LYS A 3 8.598 7.293 -2.036 1.00 1.00 N ATOM 0 H LYS A 3 8.217 1.499 -2.032 1.00 1.00 H new ATOM 0 HA LYS A 3 7.511 2.548 -4.709 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.376 3.415 -2.489 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.640 3.960 -4.134 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.099 5.577 -3.802 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.869 4.336 -3.679 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.625 5.445 -1.629 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.665 4.106 -1.184 1.00 1.00 H new ATOM 0 HE2 LYS A 3 8.547 6.186 -0.227 1.00 1.00 H new ATOM 0 HE3 LYS A 3 9.669 5.567 -1.422 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 8.964 8.061 -1.438 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 9.167 7.229 -2.904 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 7.607 7.490 -2.285 1.00 1.00 H new ATOM 45 N LYS A 4 9.971 1.990 -5.666 1.00 1.00 N ATOM 46 CA LYS A 4 11.021 1.272 -6.378 1.00 1.00 C ATOM 47 C LYS A 4 12.250 1.115 -5.490 1.00 1.00 C ATOM 48 O LYS A 4 12.537 1.975 -4.656 1.00 1.00 O ATOM 49 CB LYS A 4 11.394 2.023 -7.652 1.00 1.00 C ATOM 50 CG LYS A 4 10.361 1.794 -8.751 1.00 1.00 C ATOM 51 CD LYS A 4 10.686 2.620 -9.992 1.00 1.00 C ATOM 52 CE LYS A 4 10.395 4.100 -9.763 1.00 1.00 C ATOM 53 NZ LYS A 4 10.878 4.926 -10.905 1.00 1.00 N ATOM 0 H LYS A 4 9.766 2.917 -6.038 1.00 1.00 H new ATOM 0 HA LYS A 4 10.650 0.282 -6.643 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.472 3.089 -7.439 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.374 1.695 -7.997 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.332 0.736 -9.012 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.370 2.059 -8.383 1.00 1.00 H new ATOM 0 HD2 LYS A 4 11.736 2.490 -10.254 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.100 2.258 -10.837 1.00 1.00 H new ATOM 0 HE2 LYS A 4 9.323 4.247 -9.632 1.00 1.00 H new ATOM 0 HE3 LYS A 4 10.877 4.430 -8.843 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 10.667 5.928 -10.722 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 11.905 4.803 -11.013 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.400 4.625 -11.778 1.00 1.00 H new ATOM 67 N ARG A 5 12.974 0.016 -5.675 1.00 1.00 N ATOM 68 CA ARG A 5 14.177 -0.252 -4.892 1.00 1.00 C ATOM 69 C ARG A 5 13.810 -0.705 -3.483 1.00 1.00 C ATOM 70 O ARG A 5 14.675 -0.824 -2.615 1.00 1.00 O ATOM 71 CB ARG A 5 15.044 1.002 -4.821 1.00 1.00 C ATOM 72 CG ARG A 5 15.069 1.735 -6.159 1.00 1.00 C ATOM 73 CD ARG A 5 14.384 3.094 -6.055 1.00 1.00 C ATOM 74 NE ARG A 5 15.156 4.105 -6.772 1.00 1.00 N ATOM 75 CZ ARG A 5 16.182 4.739 -6.211 1.00 1.00 C ATOM 76 NH1 ARG A 5 16.524 4.481 -4.954 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.871 5.632 -6.908 1.00 1.00 N ATOM 0 H ARG A 5 12.749 -0.705 -6.361 1.00 1.00 H new ATOM 0 HA ARG A 5 14.736 -1.050 -5.381 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.662 1.667 -4.047 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.060 0.729 -4.534 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.101 1.869 -6.485 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.571 1.131 -6.917 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.377 3.034 -6.468 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.282 3.379 -5.008 1.00 1.00 H new ATOM 0 HE ARG A 5 14.901 4.332 -7.733 1.00 1.00 H new ATOM 0 HH11 ARG A 5 15.999 3.794 -4.413 1.00 1.00 H new ATOM 0 HH12 ARG A 5 17.312 4.970 -4.529 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.614 5.833 -7.875 1.00 1.00 H new ATOM 0 HH22 ARG A 5 17.658 6.118 -6.478 1.00 1.00 H new ATOM 91 N ASN A 6 12.523 -0.955 -3.257 1.00 1.00 N ATOM 92 CA ASN A 6 12.044 -1.393 -1.952 1.00 1.00 C ATOM 93 C ASN A 6 11.986 -2.914 -1.889 1.00 1.00 C ATOM 94 O ASN A 6 11.270 -3.549 -2.661 1.00 1.00 O ATOM 95 CB ASN A 6 10.660 -0.812 -1.697 1.00 1.00 C ATOM 96 CG ASN A 6 10.765 0.673 -1.378 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.187 1.459 -2.361 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.469 1.102 -0.262 1.00 1.00 N flip ATOM 0 H ASN A 6 11.793 -0.861 -3.963 1.00 1.00 H new ATOM 0 HA ASN A 6 12.734 -1.040 -1.186 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.028 -0.960 -2.573 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.184 -1.337 -0.869 1.00 1.00 H new ATOM 0 HD21 ASN A 6 10.149 0.460 0.463 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.544 2.100 -0.063 1.00 1.00 H new ATOM 105 N TRP A 7 12.743 -3.494 -0.965 1.00 1.00 N ATOM 106 CA TRP A 7 12.776 -4.943 -0.804 1.00 1.00 C ATOM 107 C TRP A 7 11.362 -5.512 -0.810 1.00 1.00 C ATOM 108 O TRP A 7 10.397 -4.808 -0.514 1.00 1.00 O ATOM 109 CB TRP A 7 13.482 -5.307 0.493 1.00 1.00 C ATOM 110 CG TRP A 7 14.936 -5.609 0.285 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.643 -5.494 -0.883 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.866 -6.081 1.277 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.938 -5.865 -0.650 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.110 -6.228 0.650 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.764 -6.392 2.630 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.231 -6.669 1.335 1.00 1.00 C ATOM 117 CZ3 TRP A 7 16.881 -6.835 3.324 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.105 -6.972 2.682 1.00 1.00 C ATOM 0 H TRP A 7 13.342 -2.984 -0.316 1.00 1.00 H new ATOM 0 HA TRP A 7 13.326 -5.374 -1.640 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.382 -4.485 1.202 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.994 -6.173 0.939 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.243 -5.165 -1.831 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.675 -5.869 -1.355 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.817 -6.289 3.139 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.181 -6.774 0.831 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.798 -7.076 4.374 1.00 1.00 H new ATOM 0 HH2 TRP A 7 18.965 -7.317 3.236 1.00 1.00 H new ATOM 129 N CYS A 8 11.250 -6.790 -1.155 1.00 1.00 N ATOM 130 CA CYS A 8 9.956 -7.463 -1.211 1.00 1.00 C ATOM 131 C CYS A 8 9.859 -8.524 -0.121 1.00 1.00 C ATOM 132 O CYS A 8 10.874 -9.000 0.388 1.00 1.00 O ATOM 133 CB CYS A 8 9.773 -8.108 -2.582 1.00 1.00 C ATOM 134 SG CYS A 8 8.043 -8.382 -2.992 1.00 1.00 S ATOM 0 H CYS A 8 12.042 -7.383 -1.401 1.00 1.00 H new ATOM 0 HA CYS A 8 9.169 -6.727 -1.049 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.226 -7.472 -3.342 1.00 1.00 H new ATOM 0 HB3 CYS A 8 10.303 -9.060 -2.605 1.00 1.00 H new ATOM 139 N GLY A 9 8.631 -8.894 0.231 1.00 1.00 N ATOM 140 CA GLY A 9 8.398 -9.902 1.261 1.00 1.00 C ATOM 141 C GLY A 9 7.046 -10.574 1.062 1.00 1.00 C ATOM 142 O GLY A 9 6.685 -10.945 -0.055 1.00 1.00 O ATOM 0 H GLY A 9 7.781 -8.511 -0.182 1.00 1.00 H new ATOM 0 HA2 GLY A 9 9.190 -10.651 1.230 1.00 1.00 H new ATOM 0 HA3 GLY A 9 8.437 -9.438 2.246 1.00 1.00 H new ATOM 146 N LYS A 10 6.302 -10.733 2.152 1.00 1.00 N ATOM 147 CA LYS A 10 4.987 -11.363 2.097 1.00 1.00 C ATOM 148 C LYS A 10 3.900 -10.357 2.446 1.00 1.00 C ATOM 149 O LYS A 10 3.875 -9.810 3.550 1.00 1.00 O ATOM 150 CB LYS A 10 4.933 -12.541 3.066 1.00 1.00 C ATOM 151 CG LYS A 10 5.121 -12.078 4.509 1.00 1.00 C ATOM 152 CD LYS A 10 6.276 -12.816 5.181 1.00 1.00 C ATOM 153 CE LYS A 10 7.623 -12.345 4.638 1.00 1.00 C ATOM 154 NZ LYS A 10 8.662 -13.406 4.769 1.00 1.00 N ATOM 0 H LYS A 10 6.587 -10.434 3.085 1.00 1.00 H new ATOM 0 HA LYS A 10 4.817 -11.724 1.083 1.00 1.00 H new ATOM 0 HB2 LYS A 10 3.976 -13.053 2.967 1.00 1.00 H new ATOM 0 HB3 LYS A 10 5.708 -13.263 2.809 1.00 1.00 H new ATOM 0 HG2 LYS A 10 5.312 -11.005 4.527 1.00 1.00 H new ATOM 0 HG3 LYS A 10 4.202 -12.248 5.070 1.00 1.00 H new ATOM 0 HD2 LYS A 10 6.238 -12.652 6.258 1.00 1.00 H new ATOM 0 HD3 LYS A 10 6.170 -13.888 5.017 1.00 1.00 H new ATOM 0 HE2 LYS A 10 7.517 -12.065 3.590 1.00 1.00 H new ATOM 0 HE3 LYS A 10 7.942 -11.452 5.176 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 9.565 -13.056 4.391 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 8.779 -13.655 5.772 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 8.367 -14.248 4.235 1.00 1.00 H new ATOM 168 N THR A 11 3.002 -10.114 1.497 1.00 1.00 N ATOM 169 CA THR A 11 1.907 -9.172 1.700 1.00 1.00 C ATOM 170 C THR A 11 2.449 -7.763 1.901 1.00 1.00 C ATOM 171 O THR A 11 2.811 -7.377 3.012 1.00 1.00 O ATOM 172 CB THR A 11 1.077 -9.588 2.911 1.00 1.00 C ATOM 173 OG1 THR A 11 0.547 -10.890 2.713 1.00 1.00 O ATOM 174 CG2 THR A 11 -0.053 -8.595 3.157 1.00 1.00 C ATOM 0 H THR A 11 3.011 -10.557 0.578 1.00 1.00 H new ATOM 0 HA THR A 11 1.273 -9.180 0.814 1.00 1.00 H new ATOM 0 HB THR A 11 1.725 -9.596 3.787 1.00 1.00 H new ATOM 0 HG1 THR A 11 0.017 -11.150 3.495 1.00 1.00 H new ATOM 0 HG21 THR A 11 -0.632 -8.911 4.025 1.00 1.00 H new ATOM 0 HG22 THR A 11 0.366 -7.605 3.340 1.00 1.00 H new ATOM 0 HG23 THR A 11 -0.702 -8.558 2.282 1.00 1.00 H new ATOM 182 N GLU A 12 2.500 -6.997 0.816 1.00 1.00 N ATOM 183 CA GLU A 12 2.995 -5.624 0.863 1.00 1.00 C ATOM 184 C GLU A 12 2.534 -4.862 -0.373 1.00 1.00 C ATOM 185 O GLU A 12 2.074 -3.725 -0.278 1.00 1.00 O ATOM 186 CB GLU A 12 4.519 -5.618 0.944 1.00 1.00 C ATOM 187 CG GLU A 12 4.995 -5.767 2.385 1.00 1.00 C ATOM 188 CD GLU A 12 6.300 -5.007 2.592 1.00 1.00 C ATOM 189 OE1 GLU A 12 6.531 -4.015 1.867 1.00 1.00 O ATOM 190 OE2 GLU A 12 7.086 -5.404 3.476 1.00 1.00 O ATOM 0 H GLU A 12 2.204 -7.305 -0.110 1.00 1.00 H new ATOM 0 HA GLU A 12 2.594 -5.134 1.750 1.00 1.00 H new ATOM 0 HB2 GLU A 12 4.921 -6.431 0.339 1.00 1.00 H new ATOM 0 HB3 GLU A 12 4.904 -4.688 0.525 1.00 1.00 H new ATOM 0 HG2 GLU A 12 4.234 -5.389 3.068 1.00 1.00 H new ATOM 0 HG3 GLU A 12 5.139 -6.821 2.620 1.00 1.00 H new ATOM 197 N ASP A 13 2.653 -5.502 -1.531 1.00 1.00 N ATOM 198 CA ASP A 13 2.241 -4.894 -2.793 1.00 1.00 C ATOM 199 C ASP A 13 3.065 -3.649 -3.093 1.00 1.00 C ATOM 200 O ASP A 13 3.428 -2.897 -2.188 1.00 1.00 O ATOM 201 CB ASP A 13 0.761 -4.526 -2.732 1.00 1.00 C ATOM 202 CG ASP A 13 -0.045 -5.661 -2.117 1.00 1.00 C ATOM 203 OD1 ASP A 13 0.555 -6.700 -1.769 1.00 1.00 O ATOM 204 OD2 ASP A 13 -1.278 -5.511 -1.983 1.00 1.00 O ATOM 0 H ASP A 13 3.032 -6.444 -1.623 1.00 1.00 H new ATOM 0 HA ASP A 13 2.406 -5.618 -3.591 1.00 1.00 H new ATOM 0 HB2 ASP A 13 0.630 -3.618 -2.143 1.00 1.00 H new ATOM 0 HB3 ASP A 13 0.392 -4.312 -3.735 1.00 1.00 H new ATOM 209 N CYS A 14 3.342 -3.429 -4.375 1.00 1.00 N ATOM 210 CA CYS A 14 4.105 -2.265 -4.810 1.00 1.00 C ATOM 211 C CYS A 14 3.189 -1.306 -5.555 1.00 1.00 C ATOM 212 O CYS A 14 2.015 -1.601 -5.778 1.00 1.00 O ATOM 213 CB CYS A 14 5.259 -2.692 -5.717 1.00 1.00 C ATOM 214 SG CYS A 14 6.234 -4.034 -5.018 1.00 1.00 S ATOM 0 H CYS A 14 3.048 -4.045 -5.133 1.00 1.00 H new ATOM 0 HA CYS A 14 4.519 -1.766 -3.934 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.860 -3.003 -6.683 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.907 -1.835 -5.901 1.00 1.00 H new ATOM 219 N CYS A 15 3.729 -0.158 -5.941 1.00 1.00 N ATOM 220 CA CYS A 15 2.954 0.844 -6.662 1.00 1.00 C ATOM 221 C CYS A 15 3.155 0.689 -8.162 1.00 1.00 C ATOM 222 O CYS A 15 4.187 1.082 -8.707 1.00 1.00 O ATOM 223 CB CYS A 15 3.370 2.237 -6.202 1.00 1.00 C ATOM 224 SG CYS A 15 2.716 2.635 -4.570 1.00 1.00 S ATOM 0 H CYS A 15 4.700 0.103 -5.767 1.00 1.00 H new ATOM 0 HA CYS A 15 1.895 0.704 -6.447 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.458 2.302 -6.182 1.00 1.00 H new ATOM 0 HB3 CYS A 15 3.020 2.976 -6.923 1.00 1.00 H new ATOM 229 N CYS A 16 2.164 0.100 -8.824 1.00 1.00 N ATOM 230 CA CYS A 16 2.231 -0.125 -10.262 1.00 1.00 C ATOM 231 C CYS A 16 2.887 1.057 -10.959 1.00 1.00 C ATOM 232 O CYS A 16 2.782 2.198 -10.511 1.00 1.00 O ATOM 233 CB CYS A 16 0.832 -0.373 -10.830 1.00 1.00 C ATOM 234 SG CYS A 16 -0.429 0.704 -10.115 1.00 1.00 S ATOM 0 H CYS A 16 1.304 -0.230 -8.386 1.00 1.00 H new ATOM 0 HA CYS A 16 2.840 -1.011 -10.443 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.855 -0.227 -11.910 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.555 -1.412 -10.654 1.00 1.00 H new ATOM 239 N PRO A 17 3.573 0.785 -12.080 1.00 1.00 N ATOM 240 CA PRO A 17 3.699 -0.576 -12.616 1.00 1.00 C ATOM 241 C PRO A 17 4.706 -1.405 -11.827 1.00 1.00 C ATOM 242 O PRO A 17 4.995 -2.548 -12.179 1.00 1.00 O ATOM 243 CB PRO A 17 4.169 -0.365 -14.048 1.00 1.00 C ATOM 244 CG PRO A 17 4.851 0.966 -14.055 1.00 1.00 C ATOM 245 CD PRO A 17 4.281 1.771 -12.908 1.00 1.00 C ATOM 0 HA PRO A 17 2.762 -1.129 -12.554 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.851 -1.157 -14.357 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.329 -0.379 -14.742 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.928 0.846 -13.942 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.685 1.478 -15.003 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.069 2.270 -12.344 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.605 2.547 -13.266 1.00 1.00 H new ATOM 253 N MET A 18 5.234 -0.820 -10.757 1.00 1.00 N ATOM 254 CA MET A 18 6.205 -1.497 -9.912 1.00 1.00 C ATOM 255 C MET A 18 5.619 -2.792 -9.368 1.00 1.00 C ATOM 256 O MET A 18 4.563 -2.789 -8.734 1.00 1.00 O ATOM 257 CB MET A 18 6.602 -0.586 -8.758 1.00 1.00 C ATOM 258 CG MET A 18 7.330 0.659 -9.258 1.00 1.00 C ATOM 259 SD MET A 18 6.748 2.160 -8.450 1.00 1.00 S ATOM 260 CE MET A 18 6.736 1.641 -6.726 1.00 1.00 C ATOM 0 H MET A 18 5.003 0.127 -10.455 1.00 1.00 H new ATOM 0 HA MET A 18 7.087 -1.734 -10.507 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.712 -0.291 -8.202 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.243 -1.131 -8.066 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.400 0.546 -9.084 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.191 0.751 -10.335 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.713 2.520 -6.082 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.854 1.029 -6.536 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.633 1.060 -6.515 1.00 1.00 H new ATOM 270 N LYS A 19 6.311 -3.896 -9.616 1.00 1.00 N ATOM 271 CA LYS A 19 5.861 -5.202 -9.147 1.00 1.00 C ATOM 272 C LYS A 19 6.999 -5.928 -8.447 1.00 1.00 C ATOM 273 O LYS A 19 8.168 -5.747 -8.791 1.00 1.00 O ATOM 274 CB LYS A 19 5.359 -6.037 -10.322 1.00 1.00 C ATOM 275 CG LYS A 19 4.759 -7.355 -9.842 1.00 1.00 C ATOM 276 CD LYS A 19 4.515 -8.312 -11.005 1.00 1.00 C ATOM 277 CE LYS A 19 3.023 -8.541 -11.227 1.00 1.00 C ATOM 278 NZ LYS A 19 2.593 -9.866 -10.694 1.00 1.00 N ATOM 0 H LYS A 19 7.186 -3.914 -10.139 1.00 1.00 H new ATOM 0 HA LYS A 19 5.045 -5.057 -8.439 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.610 -5.474 -10.878 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.182 -6.237 -11.008 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.430 -7.821 -9.120 1.00 1.00 H new ATOM 0 HG3 LYS A 19 3.819 -7.162 -9.325 1.00 1.00 H new ATOM 0 HD2 LYS A 19 4.963 -7.907 -11.913 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.006 -9.264 -10.805 1.00 1.00 H new ATOM 0 HE2 LYS A 19 2.455 -7.749 -10.740 1.00 1.00 H new ATOM 0 HE3 LYS A 19 2.799 -8.485 -12.292 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 1.574 -9.993 -10.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.119 -10.622 -11.177 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 2.786 -9.909 -9.673 1.00 1.00 H new ATOM 292 N CYS A 20 6.653 -6.752 -7.464 1.00 1.00 N ATOM 293 CA CYS A 20 7.650 -7.510 -6.718 1.00 1.00 C ATOM 294 C CYS A 20 8.578 -8.233 -7.685 1.00 1.00 C ATOM 295 O CYS A 20 8.221 -9.267 -8.249 1.00 1.00 O ATOM 296 CB CYS A 20 6.956 -8.516 -5.803 1.00 1.00 C ATOM 297 SG CYS A 20 8.114 -9.391 -4.740 1.00 1.00 S ATOM 0 H CYS A 20 5.691 -6.912 -7.166 1.00 1.00 H new ATOM 0 HA CYS A 20 8.240 -6.826 -6.108 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.223 -7.996 -5.186 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.408 -9.237 -6.410 1.00 1.00 H new ATOM 302 N VAL A 21 9.769 -7.677 -7.881 1.00 1.00 N ATOM 303 CA VAL A 21 10.749 -8.262 -8.789 1.00 1.00 C ATOM 304 C VAL A 21 11.850 -8.961 -8.005 1.00 1.00 C ATOM 305 O VAL A 21 11.986 -8.761 -6.799 1.00 1.00 O ATOM 306 CB VAL A 21 11.346 -7.173 -9.675 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.469 -7.735 -10.541 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.262 -6.547 -10.549 1.00 1.00 C ATOM 0 H VAL A 21 10.079 -6.820 -7.422 1.00 1.00 H new ATOM 0 HA VAL A 21 10.250 -9.001 -9.416 1.00 1.00 H new ATOM 0 HB VAL A 21 11.766 -6.400 -9.032 1.00 1.00 H new ATOM 0 HG11 VAL A 21 12.880 -6.941 -11.164 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.255 -8.138 -9.902 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.076 -8.529 -11.176 1.00 1.00 H new ATOM 0 HG21 VAL A 21 10.703 -5.772 -11.176 1.00 1.00 H new ATOM 0 HG22 VAL A 21 9.816 -7.315 -11.181 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.492 -6.107 -9.915 1.00 1.00 H new ATOM 318 N TYR A 22 12.631 -9.783 -8.697 1.00 1.00 N ATOM 319 CA TYR A 22 13.721 -10.522 -8.070 1.00 1.00 C ATOM 320 C TYR A 22 15.064 -9.951 -8.502 1.00 1.00 C ATOM 321 O TYR A 22 15.164 -9.286 -9.534 1.00 1.00 O ATOM 322 CB TYR A 22 13.631 -11.995 -8.459 1.00 1.00 C ATOM 323 CG TYR A 22 14.725 -12.832 -7.846 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.005 -12.794 -8.373 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.452 -13.639 -6.757 1.00 1.00 C ATOM 326 CE1 TYR A 22 17.009 -13.564 -7.810 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.457 -14.409 -6.196 1.00 1.00 C ATOM 328 CZ TYR A 22 16.729 -14.367 -6.725 1.00 1.00 C ATOM 329 OH TYR A 22 17.727 -15.133 -6.166 1.00 1.00 O ATOM 0 H TYR A 22 12.529 -9.955 -9.697 1.00 1.00 H new ATOM 0 HA TYR A 22 13.636 -10.429 -6.987 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.663 -12.389 -8.150 1.00 1.00 H new ATOM 0 HB3 TYR A 22 13.679 -12.082 -9.544 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.220 -12.164 -9.223 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.455 -13.669 -6.344 1.00 1.00 H new ATOM 0 HE1 TYR A 22 18.008 -13.535 -8.220 1.00 1.00 H new ATOM 0 HE2 TYR A 22 15.245 -15.041 -5.346 1.00 1.00 H new ATOM 0 HH TYR A 22 17.365 -15.640 -5.409 1.00 1.00 H new ATOM 339 N ALA A 23 16.099 -10.217 -7.711 1.00 1.00 N ATOM 340 CA ALA A 23 17.439 -9.732 -8.017 1.00 1.00 C ATOM 341 C ALA A 23 18.401 -10.909 -8.193 1.00 1.00 C ATOM 342 O ALA A 23 18.346 -11.610 -9.203 1.00 1.00 O ATOM 343 CB ALA A 23 17.918 -8.797 -6.907 1.00 1.00 C ATOM 0 H ALA A 23 16.035 -10.766 -6.854 1.00 1.00 H new ATOM 0 HA ALA A 23 17.413 -9.174 -8.953 1.00 1.00 H new ATOM 0 HB1 ALA A 23 18.920 -8.438 -7.141 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.238 -7.949 -6.827 1.00 1.00 H new ATOM 0 HB3 ALA A 23 17.938 -9.337 -5.960 1.00 1.00 H new ATOM 349 N TRP A 24 19.274 -11.133 -7.210 1.00 1.00 N ATOM 350 CA TRP A 24 20.233 -12.235 -7.270 1.00 1.00 C ATOM 351 C TRP A 24 20.857 -12.459 -5.900 1.00 1.00 C ATOM 352 O TRP A 24 20.649 -13.498 -5.275 1.00 1.00 O ATOM 353 CB TRP A 24 21.319 -11.944 -8.304 1.00 1.00 C ATOM 354 CG TRP A 24 21.578 -10.478 -8.488 1.00 1.00 C ATOM 355 CD1 TRP A 24 20.787 -9.580 -9.151 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.719 -9.736 -8.008 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.377 -8.349 -9.095 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.550 -8.405 -8.408 1.00 1.00 C ATOM 359 CE3 TRP A 24 23.861 -10.069 -7.278 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.477 -7.422 -8.104 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.793 -9.089 -6.968 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.603 -7.777 -7.378 1.00 1.00 C ATOM 0 H TRP A 24 19.336 -10.566 -6.364 1.00 1.00 H new ATOM 0 HA TRP A 24 19.705 -13.140 -7.570 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.243 -12.435 -7.999 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.028 -12.378 -9.260 1.00 1.00 H new ATOM 0 HD1 TRP A 24 19.850 -9.807 -9.638 1.00 1.00 H new ATOM 0 HE1 TRP A 24 20.990 -7.502 -9.512 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.019 -11.087 -6.955 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.326 -6.402 -8.425 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.675 -9.350 -6.402 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.339 -7.026 -7.129 1.00 1.00 H new ATOM 373 N TYR A 25 21.611 -11.471 -5.434 1.00 1.00 N ATOM 374 CA TYR A 25 22.257 -11.545 -4.132 1.00 1.00 C ATOM 375 C TYR A 25 21.241 -11.304 -3.019 1.00 1.00 C ATOM 376 O TYR A 25 21.586 -11.305 -1.838 1.00 1.00 O ATOM 377 CB TYR A 25 23.367 -10.505 -4.050 1.00 1.00 C ATOM 378 CG TYR A 25 22.844 -9.116 -3.778 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.615 -8.704 -2.476 1.00 1.00 C ATOM 380 CD2 TYR A 25 22.592 -8.252 -4.830 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.133 -7.430 -2.229 1.00 1.00 C ATOM 382 CE2 TYR A 25 22.109 -6.978 -4.580 1.00 1.00 C ATOM 383 CZ TYR A 25 21.882 -6.573 -3.281 1.00 1.00 C ATOM 384 OH TYR A 25 21.403 -5.307 -3.034 1.00 1.00 O ATOM 0 H TYR A 25 21.790 -10.605 -5.943 1.00 1.00 H new ATOM 0 HA TYR A 25 22.682 -12.541 -4.007 1.00 1.00 H new ATOM 0 HB2 TYR A 25 24.066 -10.787 -3.262 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.926 -10.502 -4.986 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.812 -9.376 -1.654 1.00 1.00 H new ATOM 0 HD2 TYR A 25 22.772 -8.571 -5.846 1.00 1.00 H new ATOM 0 HE1 TYR A 25 21.954 -7.107 -1.214 1.00 1.00 H new ATOM 0 HE2 TYR A 25 21.911 -6.304 -5.400 1.00 1.00 H new ATOM 0 HH TYR A 25 21.281 -4.832 -3.883 1.00 1.00 H new ATOM 394 N ASN A 26 19.984 -11.097 -3.407 1.00 1.00 N ATOM 395 CA ASN A 26 18.910 -10.853 -2.458 1.00 1.00 C ATOM 396 C ASN A 26 17.604 -11.383 -3.030 1.00 1.00 C ATOM 397 O ASN A 26 16.930 -10.697 -3.795 1.00 1.00 O ATOM 398 CB ASN A 26 18.789 -9.358 -2.177 1.00 1.00 C ATOM 399 CG ASN A 26 18.502 -8.601 -3.468 1.00 1.00 C ATOM 400 OD1 ASN A 26 17.349 -8.302 -3.780 1.00 1.00 O ATOM 401 ND2 ASN A 26 19.551 -8.292 -4.220 1.00 1.00 N ATOM 0 H ASN A 26 19.687 -11.094 -4.383 1.00 1.00 H new ATOM 0 HA ASN A 26 19.131 -11.366 -1.522 1.00 1.00 H new ATOM 0 HB2 ASN A 26 17.990 -9.179 -1.457 1.00 1.00 H new ATOM 0 HB3 ASN A 26 19.711 -8.989 -1.728 1.00 1.00 H new ATOM 0 HD21 ASN A 26 19.419 -7.786 -5.096 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.489 -8.560 -3.922 1.00 1.00 H new ATOM 408 N GLU A 27 17.269 -12.613 -2.669 1.00 1.00 N ATOM 409 CA GLU A 27 16.051 -13.256 -3.154 1.00 1.00 C ATOM 410 C GLU A 27 14.819 -12.428 -2.801 1.00 1.00 C ATOM 411 O GLU A 27 13.779 -12.545 -3.450 1.00 1.00 O ATOM 412 CB GLU A 27 15.928 -14.653 -2.551 1.00 1.00 C ATOM 413 CG GLU A 27 14.515 -15.209 -2.718 1.00 1.00 C ATOM 414 CD GLU A 27 14.422 -16.604 -2.115 1.00 1.00 C ATOM 415 OE1 GLU A 27 15.165 -16.887 -1.151 1.00 1.00 O ATOM 416 OE2 GLU A 27 13.606 -17.412 -2.606 1.00 1.00 O ATOM 0 H GLU A 27 17.825 -13.190 -2.039 1.00 1.00 H new ATOM 0 HA GLU A 27 16.112 -13.333 -4.240 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.643 -15.322 -3.030 1.00 1.00 H new ATOM 0 HB3 GLU A 27 16.184 -14.618 -1.492 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.797 -14.547 -2.234 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.253 -15.244 -3.776 1.00 1.00 H new ATOM 423 N GLN A 28 14.936 -11.595 -1.773 1.00 1.00 N ATOM 424 CA GLN A 28 13.826 -10.755 -1.339 1.00 1.00 C ATOM 425 C GLN A 28 13.425 -9.781 -2.442 1.00 1.00 C ATOM 426 O GLN A 28 12.377 -9.145 -2.369 1.00 1.00 O ATOM 427 CB GLN A 28 14.222 -9.987 -0.083 1.00 1.00 C ATOM 428 CG GLN A 28 15.599 -9.347 -0.233 1.00 1.00 C ATOM 429 CD GLN A 28 16.487 -9.721 0.946 1.00 1.00 C ATOM 430 OE1 GLN A 28 16.126 -9.248 2.134 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 17.484 -10.424 0.786 1.00 1.00 N flip ATOM 0 H GLN A 28 15.789 -11.483 -1.224 1.00 1.00 H new ATOM 0 HA GLN A 28 12.971 -11.394 -1.117 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.481 -9.215 0.122 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.224 -10.662 0.773 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.061 -9.676 -1.164 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.499 -8.263 -0.292 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.723 -10.765 -0.145 1.00 1.00 H new ATOM 0 HE22 GLN A 28 18.071 -10.666 1.584 1.00 1.00 H new ATOM 440 N GLY A 29 14.267 -9.673 -3.465 1.00 1.00 N ATOM 441 CA GLY A 29 14.003 -8.780 -4.588 1.00 1.00 C ATOM 442 C GLY A 29 13.465 -7.439 -4.106 1.00 1.00 C ATOM 443 O GLY A 29 13.518 -7.130 -2.916 1.00 1.00 O ATOM 0 H GLY A 29 15.140 -10.194 -3.539 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.920 -8.625 -5.157 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.283 -9.243 -5.264 1.00 1.00 H new ATOM 447 N SER A 30 12.945 -6.647 -5.038 1.00 1.00 N ATOM 448 CA SER A 30 12.395 -5.334 -4.712 1.00 1.00 C ATOM 449 C SER A 30 11.394 -4.898 -5.773 1.00 1.00 C ATOM 450 O SER A 30 11.337 -5.470 -6.861 1.00 1.00 O ATOM 451 CB SER A 30 13.517 -4.308 -4.607 1.00 1.00 C ATOM 452 OG SER A 30 14.488 -4.531 -5.620 1.00 1.00 O ATOM 0 H SER A 30 12.892 -6.891 -6.027 1.00 1.00 H new ATOM 0 HA SER A 30 11.882 -5.402 -3.753 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.108 -3.302 -4.701 1.00 1.00 H new ATOM 0 HB3 SER A 30 13.986 -4.371 -3.625 1.00 1.00 H new ATOM 0 HG SER A 30 15.202 -3.864 -5.542 1.00 1.00 H new ATOM 458 N CYS A 31 10.606 -3.879 -5.449 1.00 1.00 N ATOM 459 CA CYS A 31 9.606 -3.357 -6.368 1.00 1.00 C ATOM 460 C CYS A 31 10.283 -2.657 -7.540 1.00 1.00 C ATOM 461 O CYS A 31 11.021 -1.689 -7.353 1.00 1.00 O ATOM 462 CB CYS A 31 8.699 -2.374 -5.634 1.00 1.00 C ATOM 463 SG CYS A 31 7.857 -3.124 -4.227 1.00 1.00 S ATOM 0 H CYS A 31 10.642 -3.397 -4.551 1.00 1.00 H new ATOM 0 HA CYS A 31 9.009 -4.185 -6.750 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.292 -1.527 -5.288 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.957 -1.981 -6.329 1.00 1.00 H new ATOM 468 N GLN A 32 10.029 -3.148 -8.749 1.00 1.00 N ATOM 469 CA GLN A 32 10.617 -2.564 -9.951 1.00 1.00 C ATOM 470 C GLN A 32 9.633 -2.622 -11.112 1.00 1.00 C ATOM 471 O GLN A 32 8.969 -3.637 -11.324 1.00 1.00 O ATOM 472 CB GLN A 32 11.902 -3.302 -10.318 1.00 1.00 C ATOM 473 CG GLN A 32 13.075 -2.827 -9.466 1.00 1.00 C ATOM 474 CD GLN A 32 14.311 -3.668 -9.757 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.462 -4.206 -10.854 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.195 -3.785 -8.773 1.00 1.00 N ATOM 0 H GLN A 32 9.421 -3.948 -8.923 1.00 1.00 H new ATOM 0 HA GLN A 32 10.852 -1.519 -9.748 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.760 -4.374 -10.181 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.127 -3.143 -11.372 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.283 -1.777 -9.674 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.818 -2.898 -8.409 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.028 -3.321 -7.880 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.041 -4.339 -8.910 1.00 1.00 H new ATOM 485 N SER A 33 9.545 -1.528 -11.861 1.00 1.00 N ATOM 486 CA SER A 33 8.641 -1.450 -13.002 1.00 1.00 C ATOM 487 C SER A 33 9.033 -2.471 -14.061 1.00 1.00 C ATOM 488 O SER A 33 10.088 -2.358 -14.686 1.00 1.00 O ATOM 489 CB SER A 33 8.675 -0.045 -13.594 1.00 1.00 C ATOM 490 OG SER A 33 10.005 0.456 -13.600 1.00 1.00 O ATOM 0 H SER A 33 10.090 -0.682 -11.698 1.00 1.00 H new ATOM 0 HA SER A 33 7.629 -1.672 -12.663 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.281 -0.062 -14.610 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.032 0.617 -13.014 1.00 1.00 H new ATOM 0 HG SER A 33 10.609 -0.224 -13.965 1.00 1.00 H new ATOM 496 N THR A 34 8.179 -3.471 -14.257 1.00 1.00 N ATOM 497 CA THR A 34 8.434 -4.518 -15.236 1.00 1.00 C ATOM 498 C THR A 34 7.860 -4.133 -16.592 1.00 1.00 C ATOM 499 O THR A 34 6.871 -3.402 -16.673 1.00 1.00 O ATOM 500 CB THR A 34 7.818 -5.832 -14.766 1.00 1.00 C ATOM 501 OG1 THR A 34 6.410 -5.687 -14.635 1.00 1.00 O ATOM 502 CG2 THR A 34 8.427 -6.269 -13.435 1.00 1.00 C ATOM 0 H THR A 34 7.302 -3.577 -13.748 1.00 1.00 H new ATOM 0 HA THR A 34 9.512 -4.643 -15.337 1.00 1.00 H new ATOM 0 HB THR A 34 8.031 -6.600 -15.509 1.00 1.00 H new ATOM 0 HG1 THR A 34 5.959 -6.318 -15.234 1.00 1.00 H new ATOM 0 HG21 THR A 34 7.973 -7.208 -13.118 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.502 -6.407 -13.554 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.241 -5.504 -12.681 1.00 1.00 H new ATOM 510 N ILE A 35 8.481 -4.629 -17.658 1.00 1.00 N ATOM 511 CA ILE A 35 8.026 -4.336 -19.012 1.00 1.00 C ATOM 512 C ILE A 35 6.609 -4.852 -19.212 1.00 1.00 C ATOM 513 O ILE A 35 5.799 -4.220 -19.889 1.00 1.00 O ATOM 514 CB ILE A 35 8.956 -4.975 -20.034 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.411 -4.831 -19.596 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.748 -4.346 -21.406 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.049 -6.195 -19.351 1.00 1.00 C ATOM 0 H ILE A 35 9.300 -5.235 -17.610 1.00 1.00 H new ATOM 0 HA ILE A 35 8.036 -3.255 -19.154 1.00 1.00 H new ATOM 0 HB ILE A 35 8.720 -6.037 -20.100 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.973 -4.296 -20.361 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.463 -4.233 -18.686 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.420 -4.813 -22.126 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.716 -4.496 -21.722 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.959 -3.278 -21.352 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.085 -6.061 -19.040 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.500 -6.718 -18.568 1.00 1.00 H new ATOM 0 HD13 ILE A 35 11.018 -6.781 -20.269 1.00 1.00 H new ATOM 529 N SER A 36 6.312 -6.002 -18.616 1.00 1.00 N ATOM 530 CA SER A 36 4.989 -6.596 -18.722 1.00 1.00 C ATOM 531 C SER A 36 3.967 -5.671 -18.079 1.00 1.00 C ATOM 532 O SER A 36 2.804 -5.631 -18.479 1.00 1.00 O ATOM 533 CB SER A 36 4.973 -7.956 -18.034 1.00 1.00 C ATOM 534 OG SER A 36 4.841 -7.797 -16.629 1.00 1.00 O ATOM 0 H SER A 36 6.972 -6.540 -18.054 1.00 1.00 H new ATOM 0 HA SER A 36 4.737 -6.734 -19.773 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.148 -8.555 -18.418 1.00 1.00 H new ATOM 0 HB3 SER A 36 5.892 -8.497 -18.261 1.00 1.00 H new ATOM 0 HG SER A 36 4.831 -8.678 -16.200 1.00 1.00 H new ATOM 540 N ALA A 37 4.421 -4.920 -17.082 1.00 1.00 N ATOM 541 CA ALA A 37 3.567 -3.977 -16.373 1.00 1.00 C ATOM 542 C ALA A 37 3.086 -2.890 -17.324 1.00 1.00 C ATOM 543 O ALA A 37 2.119 -2.185 -17.040 1.00 1.00 O ATOM 544 CB ALA A 37 4.338 -3.351 -15.216 1.00 1.00 C ATOM 0 H ALA A 37 5.383 -4.947 -16.745 1.00 1.00 H new ATOM 0 HA ALA A 37 2.701 -4.509 -15.979 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.695 -2.646 -14.689 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.660 -4.133 -14.528 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.211 -2.826 -15.603 1.00 1.00 H new ATOM 550 N LEU A 38 3.770 -2.763 -18.455 1.00 1.00 N ATOM 551 CA LEU A 38 3.423 -1.768 -19.458 1.00 1.00 C ATOM 552 C LEU A 38 2.013 -2.013 -19.973 1.00 1.00 C ATOM 553 O LEU A 38 1.267 -1.072 -20.243 1.00 1.00 O ATOM 554 CB LEU A 38 4.420 -1.831 -20.609 1.00 1.00 C ATOM 555 CG LEU A 38 5.816 -1.416 -20.156 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.834 -1.654 -21.267 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.824 0.050 -19.730 1.00 1.00 C ATOM 0 H LEU A 38 4.573 -3.342 -18.700 1.00 1.00 H new ATOM 0 HA LEU A 38 3.461 -0.777 -19.006 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.452 -2.844 -21.010 1.00 1.00 H new ATOM 0 HB3 LEU A 38 4.088 -1.178 -21.416 1.00 1.00 H new ATOM 0 HG LEU A 38 6.095 -2.028 -19.298 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.824 -1.352 -20.925 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.848 -2.712 -21.527 1.00 1.00 H new ATOM 0 HD13 LEU A 38 6.559 -1.068 -22.144 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.827 0.330 -19.410 1.00 1.00 H new ATOM 0 HD22 LEU A 38 5.524 0.675 -20.571 1.00 1.00 H new ATOM 0 HD23 LEU A 38 5.126 0.193 -18.905 1.00 1.00 H new ATOM 569 N TRP A 39 1.650 -3.286 -20.100 1.00 1.00 N ATOM 570 CA TRP A 39 0.323 -3.659 -20.575 1.00 1.00 C ATOM 571 C TRP A 39 -0.729 -3.142 -19.606 1.00 1.00 C ATOM 572 O TRP A 39 -1.872 -2.885 -19.986 1.00 1.00 O ATOM 573 CB TRP A 39 0.215 -5.177 -20.704 1.00 1.00 C ATOM 574 CG TRP A 39 1.521 -5.825 -21.052 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.925 -7.087 -20.713 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.603 -5.243 -21.810 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.178 -7.298 -21.215 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.621 -6.200 -21.888 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.807 -4.007 -22.426 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.813 -5.958 -22.552 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.997 -3.756 -23.094 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.992 -4.724 -23.156 1.00 1.00 C ATOM 0 H TRP A 39 2.257 -4.076 -19.880 1.00 1.00 H new ATOM 0 HA TRP A 39 0.158 -3.214 -21.556 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.152 -5.592 -19.765 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.522 -5.420 -21.470 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.348 -7.800 -20.142 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.710 -8.161 -21.101 1.00 1.00 H new ATOM 0 HE3 TRP A 39 2.040 -3.248 -22.383 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.584 -6.713 -22.598 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 4.151 -2.799 -23.570 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.913 -4.513 -23.679 1.00 1.00 H new ATOM 593 N LYS A 40 -0.327 -2.985 -18.351 1.00 1.00 N ATOM 594 CA LYS A 40 -1.215 -2.489 -17.308 1.00 1.00 C ATOM 595 C LYS A 40 -0.617 -1.237 -16.680 1.00 1.00 C ATOM 596 O LYS A 40 -0.705 -1.033 -15.469 1.00 1.00 O ATOM 597 CB LYS A 40 -1.418 -3.560 -16.240 1.00 1.00 C ATOM 598 CG LYS A 40 -0.078 -4.084 -15.727 1.00 1.00 C ATOM 599 CD LYS A 40 -0.273 -5.236 -14.745 1.00 1.00 C ATOM 600 CE LYS A 40 -0.923 -4.753 -13.451 1.00 1.00 C ATOM 601 NZ LYS A 40 -1.051 -5.862 -12.463 1.00 1.00 N ATOM 0 H LYS A 40 0.618 -3.196 -18.029 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.181 -2.244 -17.749 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.992 -3.147 -15.411 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -2.001 -4.384 -16.652 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.530 -4.419 -16.567 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.468 -3.276 -15.240 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.895 -6.006 -15.202 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.690 -5.695 -14.522 1.00 1.00 H new ATOM 0 HE2 LYS A 40 -0.328 -3.947 -13.021 1.00 1.00 H new ATOM 0 HE3 LYS A 40 -1.908 -4.341 -13.668 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 -1.496 -5.503 -11.594 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 -1.639 -6.620 -12.866 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 -0.108 -6.238 -12.239 1.00 1.00 H new ATOM 615 N LYS A 41 0.002 -0.409 -17.514 1.00 1.00 N ATOM 616 CA LYS A 41 0.631 0.823 -17.049 1.00 1.00 C ATOM 617 C LYS A 41 -0.211 1.482 -15.966 1.00 1.00 C ATOM 618 O LYS A 41 -1.366 1.843 -16.190 1.00 1.00 O ATOM 619 CB LYS A 41 0.833 1.785 -18.214 1.00 1.00 C ATOM 620 CG LYS A 41 2.211 2.441 -18.151 1.00 1.00 C ATOM 621 CD LYS A 41 2.682 2.878 -19.534 1.00 1.00 C ATOM 622 CE LYS A 41 4.205 2.838 -19.635 1.00 1.00 C ATOM 623 NZ LYS A 41 4.645 2.380 -20.984 1.00 1.00 N ATOM 0 H LYS A 41 0.082 -0.569 -18.518 1.00 1.00 H new ATOM 0 HA LYS A 41 1.603 0.572 -16.625 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.725 1.248 -19.156 1.00 1.00 H new ATOM 0 HB3 LYS A 41 0.060 2.553 -18.194 1.00 1.00 H new ATOM 0 HG2 LYS A 41 2.175 3.305 -17.487 1.00 1.00 H new ATOM 0 HG3 LYS A 41 2.930 1.741 -17.724 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.247 2.227 -20.292 1.00 1.00 H new ATOM 0 HD3 LYS A 41 2.327 3.888 -19.740 1.00 1.00 H new ATOM 0 HE2 LYS A 41 4.611 3.829 -19.434 1.00 1.00 H new ATOM 0 HE3 LYS A 41 4.605 2.169 -18.873 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.682 2.298 -21.002 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 4.221 1.454 -21.192 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 4.340 3.069 -21.701 1.00 1.00 H new ATOM 637 N CYS A 42 0.384 1.638 -14.790 1.00 1.00 N ATOM 638 CA CYS A 42 -0.284 2.255 -13.650 1.00 1.00 C ATOM 639 C CYS A 42 -0.759 3.659 -14.003 1.00 1.00 C ATOM 640 O CYS A 42 0.096 4.520 -14.299 1.00 0.00 O ATOM 641 CB CYS A 42 0.689 2.309 -12.480 1.00 1.00 C ATOM 642 SG CYS A 42 -0.123 2.553 -10.890 1.00 1.00 S ATOM 643 OXT CYS A 42 -1.985 3.896 -13.980 1.00 0.00 O ATOM 0 H CYS A 42 1.341 1.341 -14.599 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.157 1.662 -13.378 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.262 1.382 -12.449 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.401 3.118 -12.645 1.00 1.00 H new TER 648 CYS A 42