USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 320 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 31 TYR OH : rot 30:sc= -2.43! USER MOD Set 1.2: A 47 GLN : amide:sc= -5.94! C(o=-8.4!,f=-10!) USER MOD Single : A 1 ASN : amide:sc= -0.142 K(o=-0.14,f=-0.94) USER MOD Single : A 1 ASN N :NH3+ -137:sc= -3.09! (180deg=-6.91!) USER MOD Single : A 7 THR OG1 : rot 32:sc= -1.59! USER MOD Single : A 10 THR OG1 : rot -68:sc= 1.17 USER MOD Single : A 13 TYR OH : rot 165:sc= -0.759 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0693 USER MOD Single : A 17 ASN : amide:sc= -0.313 K(o=-0.31,f=-2.6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 91:sc= 0.133 USER MOD Single : A 24 THR OG1 : rot -102:sc= 0.939 USER MOD Single : A 25 THR OG1 : rot -156:sc= -0.156 USER MOD Single : A 28 GLN : amide:sc= -0.296 K(o=-0.3,f=-1.6!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -12:sc= 0.852 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.211 K(o=-0.21,f=-1.7) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 170:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 10.385 -5.635 -0.783 1.00 0.00 N ATOM 2 CA ASN A 1 10.158 -5.064 0.534 1.00 0.00 C ATOM 3 C ASN A 1 8.694 -5.268 0.929 1.00 0.00 C ATOM 4 O ASN A 1 8.404 -5.776 2.011 1.00 0.00 O ATOM 5 CB ASN A 1 10.444 -3.561 0.539 1.00 0.00 C ATOM 6 CG ASN A 1 11.568 -3.219 1.519 1.00 0.00 C ATOM 7 OD1 ASN A 1 11.764 -3.871 2.531 1.00 0.00 O ATOM 8 ND2 ASN A 1 12.294 -2.163 1.162 1.00 0.00 N ATOM 0 H1 ASN A 1 11.284 -6.157 -0.785 1.00 0.00 H new ATOM 0 H2 ASN A 1 9.607 -6.284 -1.019 1.00 0.00 H new ATOM 0 H3 ASN A 1 10.426 -4.873 -1.489 1.00 0.00 H new ATOM 0 HA ASN A 1 10.827 -5.561 1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 1 10.720 -3.237 -0.464 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.540 -3.016 0.812 1.00 0.00 H new ATOM 0 HD21 ASN A 1 13.069 -1.855 1.749 1.00 0.00 H new ATOM 0 HD22 ASN A 1 12.076 -1.662 0.301 1.00 0.00 H new ATOM 15 N PRO A 2 7.787 -4.852 0.006 1.00 0.00 N ATOM 16 CA PRO A 2 6.360 -4.984 0.246 1.00 0.00 C ATOM 17 C PRO A 2 5.909 -6.437 0.084 1.00 0.00 C ATOM 18 O PRO A 2 4.728 -6.746 0.240 1.00 0.00 O ATOM 19 CB PRO A 2 5.704 -4.044 -0.752 1.00 0.00 C ATOM 20 CG PRO A 2 6.751 -3.773 -1.820 1.00 0.00 C ATOM 21 CD PRO A 2 8.093 -4.246 -1.287 1.00 0.00 C ATOM 0 HA PRO A 2 6.079 -4.720 1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.812 -4.496 -1.186 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.390 -3.119 -0.269 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.500 -4.297 -2.742 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.788 -2.710 -2.058 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.555 -4.966 -1.962 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.791 -3.416 -1.180 1.00 0.00 H new ATOM 29 N GLU A 3 6.873 -7.291 -0.227 1.00 0.00 N ATOM 30 CA GLU A 3 6.590 -8.704 -0.411 1.00 0.00 C ATOM 31 C GLU A 3 6.000 -9.299 0.869 1.00 0.00 C ATOM 32 O GLU A 3 5.155 -10.192 0.811 1.00 0.00 O ATOM 33 CB GLU A 3 7.847 -9.464 -0.840 1.00 0.00 C ATOM 34 CG GLU A 3 8.942 -9.357 0.224 1.00 0.00 C ATOM 35 CD GLU A 3 10.211 -10.087 -0.220 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.761 -9.683 -1.267 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.601 -11.033 0.497 1.00 0.00 O ATOM 0 H GLU A 3 7.851 -7.031 -0.356 1.00 0.00 H new ATOM 0 HA GLU A 3 5.854 -8.806 -1.208 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.602 -10.512 -1.011 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.213 -9.064 -1.786 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.169 -8.308 0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.584 -9.780 1.163 1.00 0.00 H new ATOM 44 N ASP A 4 6.468 -8.781 1.995 1.00 0.00 N ATOM 45 CA ASP A 4 5.997 -9.250 3.287 1.00 0.00 C ATOM 46 C ASP A 4 4.636 -8.619 3.588 1.00 0.00 C ATOM 47 O ASP A 4 3.806 -9.220 4.269 1.00 0.00 O ATOM 48 CB ASP A 4 6.962 -8.848 4.404 1.00 0.00 C ATOM 49 CG ASP A 4 7.105 -9.870 5.534 1.00 0.00 C ATOM 50 OD1 ASP A 4 7.454 -11.026 5.212 1.00 0.00 O ATOM 51 OD2 ASP A 4 6.862 -9.471 6.693 1.00 0.00 O ATOM 0 H ASP A 4 7.169 -8.041 2.039 1.00 0.00 H new ATOM 0 HA ASP A 4 5.926 -10.337 3.246 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.945 -8.671 3.968 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.627 -7.902 4.830 1.00 0.00 H new ATOM 56 N TRP A 5 4.449 -7.416 3.067 1.00 0.00 N ATOM 57 CA TRP A 5 3.202 -6.697 3.272 1.00 0.00 C ATOM 58 C TRP A 5 2.377 -6.806 1.988 1.00 0.00 C ATOM 59 O TRP A 5 2.598 -7.705 1.179 1.00 0.00 O ATOM 60 CB TRP A 5 3.467 -5.250 3.691 1.00 0.00 C ATOM 61 CG TRP A 5 4.908 -4.982 4.131 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.620 -5.632 5.062 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.788 -3.961 3.617 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.890 -5.107 5.185 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.996 -4.058 4.278 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.572 -2.988 2.626 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.081 -3.212 4.021 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.666 -2.150 2.380 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.888 -2.234 3.037 1.00 0.00 C ATOM 0 H TRP A 5 5.140 -6.920 2.503 1.00 0.00 H new ATOM 0 HA TRP A 5 2.632 -7.138 4.090 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.224 -4.591 2.857 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.794 -4.991 4.509 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.247 -6.462 5.643 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.617 -5.429 5.824 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.636 -2.894 2.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.016 -3.308 4.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.553 -1.384 1.627 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.685 -1.548 2.790 1.00 0.00 H new ATOM 80 N PHE A 6 1.444 -5.876 1.841 1.00 0.00 N ATOM 81 CA PHE A 6 0.585 -5.857 0.670 1.00 0.00 C ATOM 82 C PHE A 6 -0.179 -7.175 0.528 1.00 0.00 C ATOM 83 O PHE A 6 0.428 -8.238 0.405 1.00 0.00 O ATOM 84 CB PHE A 6 1.493 -5.673 -0.548 1.00 0.00 C ATOM 85 CG PHE A 6 0.840 -6.061 -1.876 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.177 -5.309 -2.378 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.275 -7.156 -2.554 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.783 -5.669 -3.611 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.668 -7.516 -3.786 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.348 -6.764 -4.289 1.00 0.00 C ATOM 0 H PHE A 6 1.265 -5.131 2.514 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.146 -5.053 0.758 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.807 -4.630 -0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.394 -6.270 -0.410 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.523 -4.439 -1.839 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.082 -7.752 -2.155 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.590 -5.072 -4.010 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.013 -8.387 -4.324 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.809 -7.037 -5.227 1.00 0.00 H new ATOM 100 N THR A 7 -1.499 -7.062 0.548 1.00 0.00 N ATOM 101 CA THR A 7 -2.351 -8.232 0.424 1.00 0.00 C ATOM 102 C THR A 7 -3.061 -8.232 -0.932 1.00 0.00 C ATOM 103 O THR A 7 -4.062 -7.541 -1.113 1.00 0.00 O ATOM 104 CB THR A 7 -3.314 -8.244 1.613 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.085 -7.057 1.448 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.597 -8.040 2.949 1.00 0.00 C ATOM 0 H THR A 7 -1.999 -6.179 0.648 1.00 0.00 H new ATOM 0 HA THR A 7 -1.767 -9.152 0.451 1.00 0.00 H new ATOM 0 HB THR A 7 -3.855 -9.190 1.632 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.180 -6.859 0.493 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.326 -8.057 3.759 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.870 -8.839 3.098 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.083 -7.079 2.943 1.00 0.00 H new ATOM 114 N PRO A 8 -2.499 -9.036 -1.874 1.00 0.00 N ATOM 115 CA PRO A 8 -3.067 -9.136 -3.208 1.00 0.00 C ATOM 116 C PRO A 8 -4.343 -9.980 -3.199 1.00 0.00 C ATOM 117 O PRO A 8 -4.958 -10.192 -4.243 1.00 0.00 O ATOM 118 CB PRO A 8 -1.963 -9.738 -4.062 1.00 0.00 C ATOM 119 CG PRO A 8 -0.988 -10.382 -3.089 1.00 0.00 C ATOM 120 CD PRO A 8 -1.313 -9.869 -1.695 1.00 0.00 C ATOM 0 HA PRO A 8 -3.378 -8.170 -3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.365 -10.475 -4.757 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.470 -8.972 -4.660 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.074 -11.468 -3.126 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.039 -10.134 -3.357 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.507 -10.691 -1.006 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.484 -9.294 -1.281 1.00 0.00 H new ATOM 128 N ASP A 9 -4.703 -10.438 -2.009 1.00 0.00 N ATOM 129 CA ASP A 9 -5.895 -11.253 -1.851 1.00 0.00 C ATOM 130 C ASP A 9 -7.094 -10.347 -1.565 1.00 0.00 C ATOM 131 O ASP A 9 -8.240 -10.789 -1.629 1.00 0.00 O ATOM 132 CB ASP A 9 -5.746 -12.224 -0.677 1.00 0.00 C ATOM 133 CG ASP A 9 -4.659 -13.287 -0.851 1.00 0.00 C ATOM 134 OD1 ASP A 9 -4.768 -14.055 -1.832 1.00 0.00 O ATOM 135 OD2 ASP A 9 -3.744 -13.307 0.000 1.00 0.00 O ATOM 0 H ASP A 9 -4.190 -10.260 -1.145 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.041 -11.818 -2.771 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.531 -11.650 0.224 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.701 -12.725 -0.516 1.00 0.00 H new ATOM 140 N THR A 10 -6.788 -9.095 -1.255 1.00 0.00 N ATOM 141 CA THR A 10 -7.826 -8.123 -0.959 1.00 0.00 C ATOM 142 C THR A 10 -7.503 -6.780 -1.618 1.00 0.00 C ATOM 143 O THR A 10 -7.621 -5.731 -0.987 1.00 0.00 O ATOM 144 CB THR A 10 -7.972 -8.034 0.561 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.874 -6.949 0.761 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.682 -7.577 1.247 1.00 0.00 C ATOM 0 H THR A 10 -5.836 -8.732 -1.203 1.00 0.00 H new ATOM 0 HA THR A 10 -8.786 -8.431 -1.374 1.00 0.00 H new ATOM 0 HB THR A 10 -8.268 -9.006 0.954 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.442 -6.111 0.493 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.840 -7.531 2.325 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.883 -8.285 1.027 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.404 -6.590 0.878 1.00 0.00 H new ATOM 154 N CYS A 11 -7.102 -6.857 -2.878 1.00 0.00 N ATOM 155 CA CYS A 11 -6.760 -5.661 -3.630 1.00 0.00 C ATOM 156 C CYS A 11 -6.915 -5.970 -5.120 1.00 0.00 C ATOM 157 O CYS A 11 -6.708 -7.105 -5.547 1.00 0.00 O ATOM 158 CB CYS A 11 -5.353 -5.164 -3.292 1.00 0.00 C ATOM 159 SG CYS A 11 -5.236 -3.370 -2.947 1.00 0.00 S ATOM 0 H CYS A 11 -7.006 -7.729 -3.398 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.435 -4.850 -3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.988 -5.712 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.689 -5.404 -4.122 1.00 0.00 H new ATOM 164 N ALA A 12 -7.276 -4.940 -5.871 1.00 0.00 N ATOM 165 CA ALA A 12 -7.460 -5.087 -7.305 1.00 0.00 C ATOM 166 C ALA A 12 -6.118 -5.430 -7.954 1.00 0.00 C ATOM 167 O ALA A 12 -6.072 -6.157 -8.946 1.00 0.00 O ATOM 168 CB ALA A 12 -8.073 -3.806 -7.875 1.00 0.00 C ATOM 0 H ALA A 12 -7.446 -4.000 -5.513 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.149 -5.903 -7.522 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.211 -3.916 -8.951 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.038 -3.623 -7.402 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.407 -2.965 -7.679 1.00 0.00 H new ATOM 174 N TYR A 13 -5.059 -4.891 -7.369 1.00 0.00 N ATOM 175 CA TYR A 13 -3.719 -5.131 -7.879 1.00 0.00 C ATOM 176 C TYR A 13 -3.099 -6.369 -7.227 1.00 0.00 C ATOM 177 O TYR A 13 -3.129 -6.513 -6.006 1.00 0.00 O ATOM 178 CB TYR A 13 -2.896 -3.900 -7.496 1.00 0.00 C ATOM 179 CG TYR A 13 -3.559 -2.570 -7.859 1.00 0.00 C ATOM 180 CD1 TYR A 13 -4.034 -2.362 -9.138 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.683 -1.579 -6.907 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.658 -1.110 -9.479 1.00 0.00 C ATOM 183 CE2 TYR A 13 -4.307 -0.327 -7.248 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.764 -0.154 -8.517 1.00 0.00 C ATOM 185 OH TYR A 13 -5.353 1.028 -8.840 1.00 0.00 O ATOM 0 H TYR A 13 -5.101 -4.289 -6.547 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.741 -5.300 -8.956 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.710 -3.920 -6.422 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.926 -3.957 -7.989 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.938 -3.138 -9.883 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.312 -1.742 -5.906 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.033 -0.934 -10.476 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.410 0.457 -6.512 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.577 1.517 -8.021 1.00 0.00 H new ATOM 195 N GLY A 14 -2.550 -7.230 -8.071 1.00 0.00 N ATOM 196 CA GLY A 14 -1.922 -8.450 -7.592 1.00 0.00 C ATOM 197 C GLY A 14 -0.408 -8.276 -7.467 1.00 0.00 C ATOM 198 O GLY A 14 0.318 -9.247 -7.257 1.00 0.00 O ATOM 0 H GLY A 14 -2.527 -7.107 -9.083 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.341 -8.723 -6.623 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.142 -9.269 -8.277 1.00 0.00 H new ATOM 202 N ASP A 15 0.025 -7.031 -7.601 1.00 0.00 N ATOM 203 CA ASP A 15 1.441 -6.716 -7.506 1.00 0.00 C ATOM 204 C ASP A 15 1.666 -5.742 -6.348 1.00 0.00 C ATOM 205 O ASP A 15 0.866 -4.833 -6.132 1.00 0.00 O ATOM 206 CB ASP A 15 1.945 -6.051 -8.788 1.00 0.00 C ATOM 207 CG ASP A 15 1.340 -6.599 -10.082 1.00 0.00 C ATOM 208 OD1 ASP A 15 0.231 -6.138 -10.430 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.999 -7.466 -10.694 1.00 0.00 O ATOM 0 H ASP A 15 -0.580 -6.228 -7.775 1.00 0.00 H new ATOM 0 HA ASP A 15 1.983 -7.648 -7.346 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.737 -4.983 -8.731 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.028 -6.162 -8.835 1.00 0.00 H new ATOM 214 N SER A 16 2.758 -5.965 -5.632 1.00 0.00 N ATOM 215 CA SER A 16 3.099 -5.119 -4.502 1.00 0.00 C ATOM 216 C SER A 16 3.752 -3.826 -4.994 1.00 0.00 C ATOM 217 O SER A 16 3.592 -2.772 -4.380 1.00 0.00 O ATOM 218 CB SER A 16 4.028 -5.847 -3.529 1.00 0.00 C ATOM 219 OG SER A 16 4.770 -6.880 -4.171 1.00 0.00 O ATOM 0 H SER A 16 3.419 -6.721 -5.813 1.00 0.00 H new ATOM 0 HA SER A 16 2.180 -4.874 -3.969 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.717 -5.131 -3.081 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.440 -6.274 -2.717 1.00 0.00 H new ATOM 0 HG SER A 16 5.352 -7.320 -3.517 1.00 0.00 H new ATOM 225 N ASN A 17 4.476 -3.949 -6.097 1.00 0.00 N ATOM 226 CA ASN A 17 5.154 -2.804 -6.679 1.00 0.00 C ATOM 227 C ASN A 17 4.114 -1.790 -7.159 1.00 0.00 C ATOM 228 O ASN A 17 4.086 -0.653 -6.689 1.00 0.00 O ATOM 229 CB ASN A 17 6.001 -3.219 -7.884 1.00 0.00 C ATOM 230 CG ASN A 17 7.331 -2.462 -7.905 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.783 -1.920 -6.910 1.00 0.00 O ATOM 232 ND2 ASN A 17 7.930 -2.456 -9.093 1.00 0.00 N ATOM 0 H ASN A 17 4.608 -4.825 -6.603 1.00 0.00 H new ATOM 0 HA ASN A 17 5.801 -2.372 -5.915 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.189 -4.292 -7.849 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.452 -3.022 -8.805 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.823 -1.978 -9.211 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.496 -2.930 -9.885 1.00 0.00 H new ATOM 239 N THR A 18 3.284 -2.237 -8.090 1.00 0.00 N ATOM 240 CA THR A 18 2.245 -1.383 -8.639 1.00 0.00 C ATOM 241 C THR A 18 1.275 -0.949 -7.538 1.00 0.00 C ATOM 242 O THR A 18 0.698 0.135 -7.606 1.00 0.00 O ATOM 243 CB THR A 18 1.566 -2.139 -9.783 1.00 0.00 C ATOM 244 OG1 THR A 18 1.052 -1.110 -10.623 1.00 0.00 O ATOM 245 CG2 THR A 18 0.322 -2.902 -9.324 1.00 0.00 C ATOM 0 H THR A 18 3.310 -3.180 -8.478 1.00 0.00 H new ATOM 0 HA THR A 18 2.664 -0.461 -9.043 1.00 0.00 H new ATOM 0 HB THR A 18 2.276 -2.836 -10.228 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.596 -1.512 -11.392 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.121 -3.421 -10.174 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.602 -3.629 -8.561 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.402 -2.201 -8.909 1.00 0.00 H new ATOM 253 N ALA A 19 1.125 -1.818 -6.549 1.00 0.00 N ATOM 254 CA ALA A 19 0.234 -1.538 -5.435 1.00 0.00 C ATOM 255 C ALA A 19 0.776 -0.346 -4.643 1.00 0.00 C ATOM 256 O ALA A 19 0.120 0.690 -4.547 1.00 0.00 O ATOM 257 CB ALA A 19 0.085 -2.792 -4.573 1.00 0.00 C ATOM 0 H ALA A 19 1.605 -2.716 -6.496 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.760 -1.271 -5.795 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.583 -2.582 -3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.330 -3.600 -5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.062 -3.089 -4.191 1.00 0.00 H new ATOM 263 N TRP A 20 1.967 -0.534 -4.094 1.00 0.00 N ATOM 264 CA TRP A 20 2.604 0.513 -3.312 1.00 0.00 C ATOM 265 C TRP A 20 2.673 1.773 -4.177 1.00 0.00 C ATOM 266 O TRP A 20 2.329 2.862 -3.721 1.00 0.00 O ATOM 267 CB TRP A 20 3.975 0.060 -2.804 1.00 0.00 C ATOM 268 CG TRP A 20 4.770 1.159 -2.097 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.274 2.283 -2.626 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.135 1.194 -0.701 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.934 3.037 -1.677 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.847 2.353 -0.469 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.872 0.277 0.331 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.355 2.702 0.788 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.387 0.640 1.581 1.00 0.00 C ATOM 276 CH2 TRP A 20 6.105 1.803 1.831 1.00 0.00 C ATOM 0 H TRP A 20 2.508 -1.395 -4.175 1.00 0.00 H new ATOM 0 HA TRP A 20 2.022 0.736 -2.418 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.839 -0.775 -2.117 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.559 -0.312 -3.646 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.176 2.563 -3.664 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.400 3.931 -1.833 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.317 -0.635 0.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.910 3.615 0.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.214 -0.031 2.409 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.469 2.012 2.826 1.00 0.00 H new ATOM 287 N THR A 21 3.120 1.583 -5.410 1.00 0.00 N ATOM 288 CA THR A 21 3.238 2.691 -6.342 1.00 0.00 C ATOM 289 C THR A 21 1.901 3.422 -6.474 1.00 0.00 C ATOM 290 O THR A 21 1.790 4.592 -6.111 1.00 0.00 O ATOM 291 CB THR A 21 3.762 2.138 -7.669 1.00 0.00 C ATOM 292 OG1 THR A 21 5.176 2.287 -7.573 1.00 0.00 O ATOM 293 CG2 THR A 21 3.375 3.014 -8.862 1.00 0.00 C ATOM 0 H THR A 21 3.405 0.678 -5.785 1.00 0.00 H new ATOM 0 HA THR A 21 3.946 3.437 -5.982 1.00 0.00 H new ATOM 0 HB THR A 21 3.377 1.130 -7.819 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.597 1.951 -8.392 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.772 2.577 -9.778 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.289 3.077 -8.930 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.788 4.014 -8.729 1.00 0.00 H new ATOM 301 N THR A 22 0.918 2.702 -6.995 1.00 0.00 N ATOM 302 CA THR A 22 -0.408 3.267 -7.179 1.00 0.00 C ATOM 303 C THR A 22 -0.935 3.833 -5.859 1.00 0.00 C ATOM 304 O THR A 22 -1.831 4.676 -5.854 1.00 0.00 O ATOM 305 CB THR A 22 -1.306 2.182 -7.777 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.868 2.076 -9.129 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.765 2.627 -7.891 1.00 0.00 C ATOM 0 H THR A 22 1.014 1.732 -7.296 1.00 0.00 H new ATOM 0 HA THR A 22 -0.386 4.109 -7.871 1.00 0.00 H new ATOM 0 HB THR A 22 -1.248 1.283 -7.163 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.168 1.394 -9.193 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.359 1.820 -8.321 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.149 2.872 -6.901 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.828 3.506 -8.533 1.00 0.00 H new ATOM 315 N CYS A 23 -0.357 3.346 -4.771 1.00 0.00 N ATOM 316 CA CYS A 23 -0.757 3.792 -3.447 1.00 0.00 C ATOM 317 C CYS A 23 -0.017 5.094 -3.135 1.00 0.00 C ATOM 318 O CYS A 23 -0.605 6.034 -2.603 1.00 0.00 O ATOM 319 CB CYS A 23 -0.498 2.720 -2.386 1.00 0.00 C ATOM 320 SG CYS A 23 -1.991 1.833 -1.811 1.00 0.00 S ATOM 0 H CYS A 23 0.385 2.647 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.832 3.973 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.207 1.993 -2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.017 3.188 -1.527 1.00 0.00 H new ATOM 325 N THR A 24 1.262 5.108 -3.479 1.00 0.00 N ATOM 326 CA THR A 24 2.089 6.279 -3.242 1.00 0.00 C ATOM 327 C THR A 24 1.935 7.281 -4.389 1.00 0.00 C ATOM 328 O THR A 24 2.871 7.501 -5.155 1.00 0.00 O ATOM 329 CB THR A 24 3.529 5.808 -3.036 1.00 0.00 C ATOM 330 OG1 THR A 24 3.742 4.871 -4.089 1.00 0.00 O ATOM 331 CG2 THR A 24 3.698 4.980 -1.761 1.00 0.00 C ATOM 0 H THR A 24 1.746 4.326 -3.920 1.00 0.00 H new ATOM 0 HA THR A 24 1.775 6.810 -2.343 1.00 0.00 H new ATOM 0 HB THR A 24 4.191 6.673 -2.997 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.669 3.960 -3.736 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.739 4.671 -1.663 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.415 5.581 -0.897 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.061 4.097 -1.813 1.00 0.00 H new ATOM 339 N THR A 25 0.747 7.861 -4.470 1.00 0.00 N ATOM 340 CA THR A 25 0.458 8.834 -5.510 1.00 0.00 C ATOM 341 C THR A 25 -0.550 9.869 -5.007 1.00 0.00 C ATOM 342 O THR A 25 -1.280 9.616 -4.050 1.00 0.00 O ATOM 343 CB THR A 25 -0.018 8.074 -6.749 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.826 7.025 -6.224 1.00 0.00 O ATOM 345 CG2 THR A 25 1.122 7.345 -7.463 1.00 0.00 C ATOM 0 H THR A 25 -0.027 7.676 -3.832 1.00 0.00 H new ATOM 0 HA THR A 25 1.349 9.400 -5.781 1.00 0.00 H new ATOM 0 HB THR A 25 -0.493 8.770 -7.441 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.862 6.286 -6.867 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.730 6.822 -8.335 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.873 8.068 -7.781 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.576 6.625 -6.782 1.00 0.00 H new ATOM 353 N PRO A 26 -0.558 11.044 -5.692 1.00 0.00 N ATOM 354 CA PRO A 26 -1.464 12.118 -5.325 1.00 0.00 C ATOM 355 C PRO A 26 -2.893 11.807 -5.773 1.00 0.00 C ATOM 356 O PRO A 26 -3.139 11.568 -6.955 1.00 0.00 O ATOM 357 CB PRO A 26 -0.890 13.360 -5.987 1.00 0.00 C ATOM 358 CG PRO A 26 0.045 12.858 -7.075 1.00 0.00 C ATOM 359 CD PRO A 26 0.293 11.379 -6.830 1.00 0.00 C ATOM 0 HA PRO A 26 -1.538 12.256 -4.246 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.682 13.980 -6.408 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.354 13.975 -5.264 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.397 13.013 -8.059 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.984 13.411 -7.056 1.00 0.00 H new ATOM 0 HD2 PRO A 26 0.035 10.784 -7.706 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.343 11.185 -6.610 1.00 0.00 H new ATOM 367 N GLY A 27 -3.799 11.821 -4.806 1.00 0.00 N ATOM 368 CA GLY A 27 -5.197 11.544 -5.087 1.00 0.00 C ATOM 369 C GLY A 27 -6.066 11.806 -3.855 1.00 0.00 C ATOM 370 O GLY A 27 -5.634 12.473 -2.916 1.00 0.00 O ATOM 0 H GLY A 27 -3.592 12.020 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.536 12.167 -5.915 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.310 10.507 -5.402 1.00 0.00 H new ATOM 374 N GLN A 28 -7.276 11.268 -3.898 1.00 0.00 N ATOM 375 CA GLN A 28 -8.209 11.435 -2.797 1.00 0.00 C ATOM 376 C GLN A 28 -8.064 10.285 -1.799 1.00 0.00 C ATOM 377 O GLN A 28 -8.112 10.499 -0.588 1.00 0.00 O ATOM 378 CB GLN A 28 -9.648 11.539 -3.309 1.00 0.00 C ATOM 379 CG GLN A 28 -10.016 12.992 -3.618 1.00 0.00 C ATOM 380 CD GLN A 28 -10.274 13.185 -5.114 1.00 0.00 C ATOM 381 OE1 GLN A 28 -10.669 12.275 -5.825 1.00 0.00 O ATOM 382 NE2 GLN A 28 -10.031 14.418 -5.550 1.00 0.00 N ATOM 0 H GLN A 28 -7.632 10.716 -4.678 1.00 0.00 H new ATOM 0 HA GLN A 28 -7.972 12.367 -2.284 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.763 10.932 -4.207 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.333 11.137 -2.563 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.904 13.274 -3.053 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.210 13.652 -3.296 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.702 15.133 -4.901 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.174 14.649 -6.533 1.00 0.00 H new ATOM 391 N THR A 29 -7.891 9.090 -2.343 1.00 0.00 N ATOM 392 CA THR A 29 -7.738 7.905 -1.515 1.00 0.00 C ATOM 393 C THR A 29 -6.307 7.371 -1.606 1.00 0.00 C ATOM 394 O THR A 29 -6.098 6.168 -1.750 1.00 0.00 O ATOM 395 CB THR A 29 -8.795 6.887 -1.947 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.582 6.739 -3.348 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.218 7.440 -1.844 1.00 0.00 C ATOM 0 H THR A 29 -7.853 8.916 -3.347 1.00 0.00 H new ATOM 0 HA THR A 29 -7.899 8.135 -0.462 1.00 0.00 H new ATOM 0 HB THR A 29 -8.708 5.991 -1.332 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.225 6.094 -3.710 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.929 6.677 -2.162 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.425 7.721 -0.811 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.315 8.316 -2.485 1.00 0.00 H new ATOM 405 N CYS A 30 -5.359 8.293 -1.518 1.00 0.00 N ATOM 406 CA CYS A 30 -3.954 7.930 -1.589 1.00 0.00 C ATOM 407 C CYS A 30 -3.590 7.171 -0.311 1.00 0.00 C ATOM 408 O CYS A 30 -3.104 6.043 -0.373 1.00 0.00 O ATOM 409 CB CYS A 30 -3.063 9.156 -1.798 1.00 0.00 C ATOM 410 SG CYS A 30 -1.311 8.921 -1.326 1.00 0.00 S ATOM 0 H CYS A 30 -5.537 9.290 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.784 7.288 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.106 9.444 -2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.471 9.987 -1.223 1.00 0.00 H new ATOM 415 N TYR A 31 -3.838 7.820 0.817 1.00 0.00 N ATOM 416 CA TYR A 31 -3.542 7.221 2.106 1.00 0.00 C ATOM 417 C TYR A 31 -4.538 6.107 2.435 1.00 0.00 C ATOM 418 O TYR A 31 -4.234 5.208 3.218 1.00 0.00 O ATOM 419 CB TYR A 31 -3.690 8.342 3.137 1.00 0.00 C ATOM 420 CG TYR A 31 -3.505 7.885 4.585 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.583 7.407 5.301 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.259 7.950 5.176 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.409 6.976 6.664 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.085 7.520 6.539 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.169 7.054 7.216 1.00 0.00 C ATOM 426 OH TYR A 31 -3.004 6.648 8.503 1.00 0.00 O ATOM 0 H TYR A 31 -4.241 8.756 0.864 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.544 6.783 2.105 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.961 9.122 2.917 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.678 8.790 3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.558 7.356 4.839 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.415 8.323 4.616 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.245 6.599 7.235 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.116 7.566 7.013 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.651 5.941 8.708 1.00 0.00 H new ATOM 436 N THR A 32 -5.709 6.204 1.822 1.00 0.00 N ATOM 437 CA THR A 32 -6.752 5.216 2.039 1.00 0.00 C ATOM 438 C THR A 32 -6.370 3.885 1.389 1.00 0.00 C ATOM 439 O THR A 32 -6.695 2.820 1.910 1.00 0.00 O ATOM 440 CB THR A 32 -8.067 5.794 1.513 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.435 6.765 2.490 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.210 4.777 1.550 1.00 0.00 C ATOM 0 H THR A 32 -5.958 6.952 1.175 1.00 0.00 H new ATOM 0 HA THR A 32 -6.877 4.999 3.100 1.00 0.00 H new ATOM 0 HB THR A 32 -7.926 6.145 0.491 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.277 7.191 2.227 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.120 5.238 1.166 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.951 3.916 0.933 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.374 4.451 2.577 1.00 0.00 H new ATOM 450 N CYS A 33 -5.685 3.990 0.259 1.00 0.00 N ATOM 451 CA CYS A 33 -5.256 2.808 -0.468 1.00 0.00 C ATOM 452 C CYS A 33 -4.076 2.185 0.281 1.00 0.00 C ATOM 453 O CYS A 33 -3.799 0.996 0.132 1.00 0.00 O ATOM 454 CB CYS A 33 -4.901 3.134 -1.920 1.00 0.00 C ATOM 455 SG CYS A 33 -3.633 2.045 -2.664 1.00 0.00 S ATOM 0 H CYS A 33 -5.417 4.876 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.075 2.091 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.808 3.077 -2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.549 4.165 -1.971 1.00 0.00 H new ATOM 460 N CYS A 34 -3.412 3.017 1.071 1.00 0.00 N ATOM 461 CA CYS A 34 -2.268 2.564 1.844 1.00 0.00 C ATOM 462 C CYS A 34 -2.770 1.611 2.931 1.00 0.00 C ATOM 463 O CYS A 34 -1.974 0.973 3.618 1.00 0.00 O ATOM 464 CB CYS A 34 -1.482 3.737 2.432 1.00 0.00 C ATOM 465 SG CYS A 34 -0.466 4.663 1.223 1.00 0.00 S ATOM 0 H CYS A 34 -3.645 4.003 1.192 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.572 2.036 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.183 4.428 2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.830 3.361 3.220 1.00 0.00 H new ATOM 470 N SER A 35 -4.088 1.545 3.052 1.00 0.00 N ATOM 471 CA SER A 35 -4.705 0.681 4.044 1.00 0.00 C ATOM 472 C SER A 35 -5.533 -0.403 3.351 1.00 0.00 C ATOM 473 O SER A 35 -6.165 -1.225 4.013 1.00 0.00 O ATOM 474 CB SER A 35 -5.583 1.485 5.006 1.00 0.00 C ATOM 475 OG SER A 35 -6.322 0.643 5.885 1.00 0.00 O ATOM 0 H SER A 35 -4.745 2.075 2.480 1.00 0.00 H new ATOM 0 HA SER A 35 -3.913 0.209 4.626 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.957 2.159 5.591 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.272 2.106 4.434 1.00 0.00 H new ATOM 0 HG SER A 35 -6.272 -0.283 5.570 1.00 0.00 H new ATOM 481 N SER A 36 -5.503 -0.370 2.027 1.00 0.00 N ATOM 482 CA SER A 36 -6.243 -1.339 1.237 1.00 0.00 C ATOM 483 C SER A 36 -5.281 -2.362 0.629 1.00 0.00 C ATOM 484 O SER A 36 -5.524 -3.566 0.699 1.00 0.00 O ATOM 485 CB SER A 36 -7.051 -0.650 0.135 1.00 0.00 C ATOM 486 OG SER A 36 -7.891 -1.566 -0.562 1.00 0.00 O ATOM 0 H SER A 36 -4.978 0.313 1.481 1.00 0.00 H new ATOM 0 HA SER A 36 -6.943 -1.854 1.895 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.661 0.140 0.573 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.370 -0.174 -0.570 1.00 0.00 H new ATOM 0 HG SER A 36 -8.391 -1.088 -1.256 1.00 0.00 H new ATOM 492 N CYS A 37 -4.210 -1.845 0.045 1.00 0.00 N ATOM 493 CA CYS A 37 -3.210 -2.699 -0.574 1.00 0.00 C ATOM 494 C CYS A 37 -2.113 -2.978 0.454 1.00 0.00 C ATOM 495 O CYS A 37 -0.952 -3.168 0.093 1.00 0.00 O ATOM 496 CB CYS A 37 -2.649 -2.075 -1.854 1.00 0.00 C ATOM 497 SG CYS A 37 -3.446 -2.645 -3.399 1.00 0.00 S ATOM 0 H CYS A 37 -4.013 -0.846 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.669 -3.640 -0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.750 -0.992 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.582 -2.293 -1.910 1.00 0.00 H new ATOM 502 N PHE A 38 -2.518 -2.994 1.715 1.00 0.00 N ATOM 503 CA PHE A 38 -1.583 -3.247 2.799 1.00 0.00 C ATOM 504 C PHE A 38 -2.314 -3.740 4.049 1.00 0.00 C ATOM 505 O PHE A 38 -3.541 -3.690 4.116 1.00 0.00 O ATOM 506 CB PHE A 38 -0.896 -1.917 3.116 1.00 0.00 C ATOM 507 CG PHE A 38 0.086 -1.452 2.038 1.00 0.00 C ATOM 508 CD1 PHE A 38 1.026 -2.310 1.558 1.00 0.00 C ATOM 509 CD2 PHE A 38 0.019 -0.180 1.560 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.937 -1.878 0.558 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.930 0.251 0.560 1.00 0.00 C ATOM 512 CZ PHE A 38 1.870 -0.607 0.080 1.00 0.00 C ATOM 0 H PHE A 38 -3.481 -2.836 2.011 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.868 -4.014 2.502 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.658 -1.150 3.254 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.363 -2.011 4.062 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.080 -3.320 1.937 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.727 0.502 1.941 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.683 -2.559 0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.877 1.261 0.180 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.563 -0.279 -0.681 1.00 0.00 H new ATOM 522 N ASP A 39 -1.528 -4.206 5.009 1.00 0.00 N ATOM 523 CA ASP A 39 -2.085 -4.709 6.254 1.00 0.00 C ATOM 524 C ASP A 39 -1.682 -3.778 7.400 1.00 0.00 C ATOM 525 O ASP A 39 -2.225 -2.683 7.536 1.00 0.00 O ATOM 526 CB ASP A 39 -1.552 -6.107 6.570 1.00 0.00 C ATOM 527 CG ASP A 39 -1.959 -6.660 7.938 1.00 0.00 C ATOM 528 OD1 ASP A 39 -3.180 -6.674 8.203 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.040 -7.057 8.686 1.00 0.00 O ATOM 0 H ASP A 39 -0.510 -4.246 4.950 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.169 -4.753 6.146 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.899 -6.795 5.799 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.464 -6.086 6.512 1.00 0.00 H new ATOM 534 N VAL A 40 -0.732 -4.249 8.195 1.00 0.00 N ATOM 535 CA VAL A 40 -0.250 -3.473 9.325 1.00 0.00 C ATOM 536 C VAL A 40 0.984 -2.674 8.900 1.00 0.00 C ATOM 537 O VAL A 40 1.019 -1.454 9.050 1.00 0.00 O ATOM 538 CB VAL A 40 0.015 -4.394 10.517 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.200 -5.322 10.240 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.241 -3.585 11.796 1.00 0.00 C ATOM 0 H VAL A 40 -0.284 -5.158 8.079 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.006 -2.757 9.647 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.870 -5.014 10.664 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.367 -5.966 11.103 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.985 -5.936 9.365 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.093 -4.726 10.054 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.427 -4.264 12.628 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.101 -2.929 11.664 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.644 -2.985 12.008 1.00 0.00 H new ATOM 550 N VAL A 41 1.965 -3.395 8.379 1.00 0.00 N ATOM 551 CA VAL A 41 3.198 -2.769 7.931 1.00 0.00 C ATOM 552 C VAL A 41 2.928 -1.981 6.648 1.00 0.00 C ATOM 553 O VAL A 41 3.171 -0.777 6.592 1.00 0.00 O ATOM 554 CB VAL A 41 4.292 -3.826 7.765 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.608 -3.187 7.317 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.482 -4.625 9.056 1.00 0.00 C ATOM 0 H VAL A 41 1.932 -4.407 8.257 1.00 0.00 H new ATOM 0 HA VAL A 41 3.560 -2.061 8.677 1.00 0.00 H new ATOM 0 HB VAL A 41 3.974 -4.519 6.986 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.369 -3.960 7.207 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.461 -2.683 6.362 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.933 -2.462 8.063 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.265 -5.369 8.911 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.768 -3.950 9.863 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.549 -5.125 9.315 1.00 0.00 H new ATOM 566 N GLY A 42 2.428 -2.693 5.649 1.00 0.00 N ATOM 567 CA GLY A 42 2.122 -2.076 4.369 1.00 0.00 C ATOM 568 C GLY A 42 1.477 -0.702 4.564 1.00 0.00 C ATOM 569 O GLY A 42 1.662 0.196 3.744 1.00 0.00 O ATOM 0 H GLY A 42 2.227 -3.692 5.700 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.035 -1.973 3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.450 -2.720 3.802 1.00 0.00 H new ATOM 573 N GLU A 43 0.733 -0.582 5.654 1.00 0.00 N ATOM 574 CA GLU A 43 0.059 0.667 5.966 1.00 0.00 C ATOM 575 C GLU A 43 1.032 1.643 6.631 1.00 0.00 C ATOM 576 O GLU A 43 1.201 2.769 6.167 1.00 0.00 O ATOM 577 CB GLU A 43 -1.164 0.423 6.852 1.00 0.00 C ATOM 578 CG GLU A 43 -2.243 1.479 6.601 1.00 0.00 C ATOM 579 CD GLU A 43 -2.215 2.560 7.684 1.00 0.00 C ATOM 580 OE1 GLU A 43 -1.884 2.201 8.835 1.00 0.00 O ATOM 581 OE2 GLU A 43 -2.526 3.719 7.337 1.00 0.00 O ATOM 0 H GLU A 43 0.582 -1.329 6.332 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.291 1.111 5.034 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.569 -0.570 6.654 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.868 0.443 7.901 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.090 1.935 5.623 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.224 1.004 6.581 1.00 0.00 H new ATOM 588 N GLN A 44 1.646 1.175 7.707 1.00 0.00 N ATOM 589 CA GLN A 44 2.598 1.992 8.440 1.00 0.00 C ATOM 590 C GLN A 44 3.808 2.316 7.561 1.00 0.00 C ATOM 591 O GLN A 44 4.545 3.261 7.837 1.00 0.00 O ATOM 592 CB GLN A 44 3.030 1.302 9.736 1.00 0.00 C ATOM 593 CG GLN A 44 4.156 0.300 9.474 1.00 0.00 C ATOM 594 CD GLN A 44 5.507 0.865 9.915 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.679 2.058 10.103 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.454 -0.056 10.070 1.00 0.00 N ATOM 0 H GLN A 44 1.503 0.240 8.089 1.00 0.00 H new ATOM 0 HA GLN A 44 2.110 2.928 8.711 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.363 2.049 10.456 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.177 0.789 10.181 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.954 -0.628 10.009 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.190 0.055 8.412 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.243 -1.039 9.896 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.391 0.220 10.363 1.00 0.00 H new ATOM 605 N ALA A 45 3.975 1.512 6.521 1.00 0.00 N ATOM 606 CA ALA A 45 5.083 1.701 5.600 1.00 0.00 C ATOM 607 C ALA A 45 4.678 2.710 4.523 1.00 0.00 C ATOM 608 O ALA A 45 5.448 3.609 4.188 1.00 0.00 O ATOM 609 CB ALA A 45 5.492 0.350 5.010 1.00 0.00 C ATOM 0 H ALA A 45 3.362 0.729 6.296 1.00 0.00 H new ATOM 0 HA ALA A 45 5.951 2.105 6.121 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.323 0.491 4.319 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.798 -0.320 5.813 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.647 -0.085 4.477 1.00 0.00 H new ATOM 615 N CYS A 46 3.471 2.526 4.009 1.00 0.00 N ATOM 616 CA CYS A 46 2.955 3.409 2.976 1.00 0.00 C ATOM 617 C CYS A 46 2.514 4.716 3.638 1.00 0.00 C ATOM 618 O CYS A 46 2.413 5.748 2.975 1.00 0.00 O ATOM 619 CB CYS A 46 1.817 2.755 2.190 1.00 0.00 C ATOM 620 SG CYS A 46 1.179 3.749 0.792 1.00 0.00 S ATOM 0 H CYS A 46 2.835 1.779 4.288 1.00 0.00 H new ATOM 0 HA CYS A 46 3.738 3.618 2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.164 1.795 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.995 2.547 2.874 1.00 0.00 H new ATOM 625 N GLN A 47 2.263 4.630 4.936 1.00 0.00 N ATOM 626 CA GLN A 47 1.835 5.793 5.694 1.00 0.00 C ATOM 627 C GLN A 47 2.941 6.850 5.713 1.00 0.00 C ATOM 628 O GLN A 47 2.684 8.027 5.466 1.00 0.00 O ATOM 629 CB GLN A 47 1.427 5.401 7.115 1.00 0.00 C ATOM 630 CG GLN A 47 -0.081 5.158 7.205 1.00 0.00 C ATOM 631 CD GLN A 47 -0.615 5.529 8.590 1.00 0.00 C ATOM 632 OE1 GLN A 47 -1.283 4.753 9.254 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.286 6.755 8.986 1.00 0.00 N ATOM 0 H GLN A 47 2.348 3.773 5.482 1.00 0.00 H new ATOM 0 HA GLN A 47 0.960 6.220 5.205 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.963 4.501 7.416 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.714 6.190 7.810 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.594 5.746 6.444 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.297 4.110 6.997 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.276 7.353 8.380 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.596 7.097 9.896 1.00 0.00 H new ATOM 642 N MET A 48 4.149 6.392 6.010 1.00 0.00 N ATOM 643 CA MET A 48 5.295 7.283 6.065 1.00 0.00 C ATOM 644 C MET A 48 5.682 7.765 4.666 1.00 0.00 C ATOM 645 O MET A 48 6.011 8.936 4.477 1.00 0.00 O ATOM 646 CB MET A 48 6.480 6.553 6.700 1.00 0.00 C ATOM 647 CG MET A 48 6.508 6.768 8.215 1.00 0.00 C ATOM 648 SD MET A 48 8.024 7.582 8.688 1.00 0.00 S ATOM 649 CE MET A 48 7.522 8.290 10.248 1.00 0.00 C ATOM 0 H MET A 48 4.358 5.415 6.215 1.00 0.00 H new ATOM 0 HA MET A 48 5.028 8.151 6.667 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.415 5.487 6.481 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.411 6.912 6.261 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.652 7.369 8.521 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.425 5.810 8.728 1.00 0.00 H new ATOM 0 HE1 MET A 48 8.357 8.838 10.684 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.686 8.970 10.087 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.216 7.494 10.927 1.00 0.00 H new ATOM 659 N SER A 49 5.630 6.839 3.720 1.00 0.00 N ATOM 660 CA SER A 49 5.971 7.154 2.343 1.00 0.00 C ATOM 661 C SER A 49 4.850 7.973 1.701 1.00 0.00 C ATOM 662 O SER A 49 5.103 8.797 0.823 1.00 0.00 O ATOM 663 CB SER A 49 6.230 5.882 1.534 1.00 0.00 C ATOM 664 OG SER A 49 6.618 6.171 0.194 1.00 0.00 O ATOM 0 H SER A 49 5.357 5.869 3.880 1.00 0.00 H new ATOM 0 HA SER A 49 6.888 7.743 2.344 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.011 5.297 2.019 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.330 5.268 1.526 1.00 0.00 H new ATOM 0 HG SER A 49 6.928 5.350 -0.241 1.00 0.00 H new ATOM 670 N ALA A 50 3.635 7.718 2.163 1.00 0.00 N ATOM 671 CA ALA A 50 2.474 8.421 1.644 1.00 0.00 C ATOM 672 C ALA A 50 2.787 9.916 1.552 1.00 0.00 C ATOM 673 O ALA A 50 2.821 10.610 2.567 1.00 0.00 O ATOM 674 CB ALA A 50 1.262 8.133 2.533 1.00 0.00 C ATOM 0 H ALA A 50 3.429 7.034 2.891 1.00 0.00 H new ATOM 0 HA ALA A 50 2.232 8.072 0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.391 8.661 2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.063 7.061 2.541 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.467 8.472 3.549 1.00 0.00 H new ATOM 680 N GLN A 51 3.008 10.367 0.327 1.00 0.00 N ATOM 681 CA GLN A 51 3.317 11.767 0.089 1.00 0.00 C ATOM 682 C GLN A 51 2.096 12.492 -0.481 1.00 0.00 C ATOM 683 O GLN A 51 2.184 13.137 -1.524 1.00 0.00 O ATOM 684 CB GLN A 51 4.524 11.912 -0.840 1.00 0.00 C ATOM 685 CG GLN A 51 5.618 12.761 -0.190 1.00 0.00 C ATOM 686 CD GLN A 51 6.740 13.064 -1.185 1.00 0.00 C ATOM 687 OE1 GLN A 51 7.048 12.283 -2.071 1.00 0.00 O ATOM 688 NE2 GLN A 51 7.333 14.239 -0.991 1.00 0.00 N ATOM 0 H GLN A 51 2.979 9.788 -0.512 1.00 0.00 H new ATOM 0 HA GLN A 51 3.576 12.228 1.042 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.920 10.926 -1.083 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.212 12.371 -1.778 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.190 13.694 0.176 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.025 12.236 0.674 1.00 0.00 H new ATOM 0 HE21 GLN A 51 7.026 14.846 -0.230 1.00 0.00 H new ATOM 0 HE22 GLN A 51 8.094 14.533 -1.603 1.00 0.00 H new ATOM 697 N CYS A 52 0.985 12.360 0.230 1.00 0.00 N ATOM 698 CA CYS A 52 -0.252 12.994 -0.192 1.00 0.00 C ATOM 699 C CYS A 52 -0.760 13.868 0.956 1.00 0.00 C ATOM 700 O CYS A 52 -1.633 13.453 1.717 1.00 0.00 O ATOM 701 CB CYS A 52 -1.295 11.964 -0.630 1.00 0.00 C ATOM 702 SG CYS A 52 -1.133 10.323 0.164 1.00 0.00 S ATOM 0 H CYS A 52 0.916 11.824 1.095 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.064 13.617 -1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.288 12.359 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.229 11.837 -1.711 1.00 0.00 H new TER 707 CYS A 52