USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=17 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= -0.849 USER MOD Set 1.2: A 47 GLN : amide:sc= -2.03 X(o=-2.9,f=-2.6) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 22 THR OG1 : rot 88:sc= -0.22 USER MOD Single : A 1 ASN : amide:sc= -0.0665 K(o=-0.066,f=-1.2) USER MOD Single : A 1 ASN N :NH3+ 141:sc= 0.0429 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 45:sc= 0.344 USER MOD Single : A 10 THR OG1 : rot -67:sc= 1.19 USER MOD Single : A 16 SER OG : rot -48:sc= 0.609 USER MOD Single : A 17 ASN : amide:sc= -1.07 K(o=-1.1,f=-4.4!) 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 24 THR OG1 : rot -97:sc= 1.12 USER MOD Single : A 25 THR OG1 : rot -154:sc= -1.33! USER MOD Single : A 28 GLN : amide:sc=-0.00815 X(o=-0.0082,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc=2.75e-05 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -3:sc= 0.759! USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.0559 K(o=-0.056,f=-1.4!) USER MOD Single : A 48 MET CE :methyl 147:sc= -0.144 (180deg=-0.891) USER MOD Single : A 49 SER OG : rot -153:sc= -0.272 USER MOD Single : A 51 GLN : amide:sc= -1.99 K(o=-2,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 10.727 -4.198 1.560 1.00 0.00 N ATOM 2 CA ASN A 1 9.921 -4.585 0.414 1.00 0.00 C ATOM 3 C ASN A 1 8.513 -4.953 0.888 1.00 0.00 C ATOM 4 O ASN A 1 8.349 -5.556 1.947 1.00 0.00 O ATOM 5 CB ASN A 1 10.517 -5.805 -0.291 1.00 0.00 C ATOM 6 CG ASN A 1 11.545 -5.383 -1.342 1.00 0.00 C ATOM 7 OD1 ASN A 1 11.960 -4.238 -1.418 1.00 0.00 O ATOM 8 ND2 ASN A 1 11.933 -6.369 -2.146 1.00 0.00 N ATOM 0 H1 ASN A 1 11.692 -4.569 1.447 1.00 0.00 H new ATOM 0 H2 ASN A 1 10.760 -3.161 1.627 1.00 0.00 H new ATOM 0 H3 ASN A 1 10.306 -4.587 2.428 1.00 0.00 H new ATOM 0 HA ASN A 1 9.895 -3.745 -0.280 1.00 0.00 H new ATOM 0 HB2 ASN A 1 10.989 -6.459 0.442 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.722 -6.380 -0.765 1.00 0.00 H new ATOM 0 HD21 ASN A 1 12.618 -6.189 -2.880 1.00 0.00 H new ATOM 0 HD22 ASN A 1 11.546 -7.305 -2.028 1.00 0.00 H new ATOM 15 N PRO A 2 7.508 -4.565 0.058 1.00 0.00 N ATOM 16 CA PRO A 2 6.120 -4.848 0.381 1.00 0.00 C ATOM 17 C PRO A 2 5.792 -6.324 0.144 1.00 0.00 C ATOM 18 O PRO A 2 4.656 -6.751 0.347 1.00 0.00 O ATOM 19 CB PRO A 2 5.312 -3.911 -0.503 1.00 0.00 C ATOM 20 CG PRO A 2 6.251 -3.473 -1.614 1.00 0.00 C ATOM 21 CD PRO A 2 7.666 -3.850 -1.205 1.00 0.00 C ATOM 0 HA PRO A 2 5.890 -4.680 1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.436 -4.416 -0.909 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.951 -3.053 0.064 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.983 -3.957 -2.553 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.174 -2.398 -1.777 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.142 -4.477 -1.958 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.292 -2.966 -1.084 1.00 0.00 H new ATOM 29 N GLU A 3 6.806 -7.062 -0.281 1.00 0.00 N ATOM 30 CA GLU A 3 6.640 -8.480 -0.547 1.00 0.00 C ATOM 31 C GLU A 3 6.199 -9.210 0.723 1.00 0.00 C ATOM 32 O GLU A 3 5.514 -10.230 0.652 1.00 0.00 O ATOM 33 CB GLU A 3 7.927 -9.088 -1.109 1.00 0.00 C ATOM 34 CG GLU A 3 8.979 -9.256 -0.011 1.00 0.00 C ATOM 35 CD GLU A 3 10.254 -9.893 -0.566 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.579 -9.587 -1.734 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.875 -10.672 0.189 1.00 0.00 O ATOM 0 H GLU A 3 7.746 -6.704 -0.448 1.00 0.00 H new ATOM 0 HA GLU A 3 5.862 -8.599 -1.301 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.709 -10.056 -1.560 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.320 -8.449 -1.900 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.213 -8.285 0.425 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.577 -9.876 0.790 1.00 0.00 H new ATOM 44 N ASP A 4 6.608 -8.660 1.857 1.00 0.00 N ATOM 45 CA ASP A 4 6.264 -9.246 3.141 1.00 0.00 C ATOM 46 C ASP A 4 4.928 -8.672 3.616 1.00 0.00 C ATOM 47 O ASP A 4 4.331 -9.181 4.564 1.00 0.00 O ATOM 48 CB ASP A 4 7.321 -8.919 4.197 1.00 0.00 C ATOM 49 CG ASP A 4 8.749 -8.787 3.663 1.00 0.00 C ATOM 50 OD1 ASP A 4 9.172 -9.714 2.939 1.00 0.00 O ATOM 51 OD2 ASP A 4 9.385 -7.762 3.992 1.00 0.00 O ATOM 0 H ASP A 4 7.175 -7.814 1.913 1.00 0.00 H new ATOM 0 HA ASP A 4 6.205 -10.327 3.013 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.045 -7.986 4.689 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.305 -9.698 4.959 1.00 0.00 H new ATOM 56 N TRP A 5 4.497 -7.619 2.936 1.00 0.00 N ATOM 57 CA TRP A 5 3.242 -6.971 3.277 1.00 0.00 C ATOM 58 C TRP A 5 2.386 -6.902 2.011 1.00 0.00 C ATOM 59 O TRP A 5 2.516 -7.743 1.123 1.00 0.00 O ATOM 60 CB TRP A 5 3.488 -5.599 3.908 1.00 0.00 C ATOM 61 CG TRP A 5 4.937 -5.362 4.338 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.685 -6.109 5.162 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.787 -4.270 3.931 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.950 -5.580 5.315 1.00 0.00 N ATOM 65 CE2 TRP A 5 7.015 -4.426 4.542 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.528 -3.186 3.074 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.079 -3.535 4.362 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.602 -2.304 2.904 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.844 -2.447 3.512 1.00 0.00 C ATOM 0 H TRP A 5 4.995 -7.199 2.151 1.00 0.00 H new ATOM 0 HA TRP A 5 2.703 -7.546 4.030 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.200 -4.826 3.195 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.839 -5.489 4.777 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.341 -7.011 5.645 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.700 -5.965 5.890 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.575 -3.045 2.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.030 -3.679 4.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.455 -1.453 2.255 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.624 -1.723 3.330 1.00 0.00 H new ATOM 80 N PHE A 6 1.529 -5.892 1.969 1.00 0.00 N ATOM 81 CA PHE A 6 0.652 -5.703 0.826 1.00 0.00 C ATOM 82 C PHE A 6 -0.243 -6.926 0.613 1.00 0.00 C ATOM 83 O PHE A 6 0.245 -8.054 0.559 1.00 0.00 O ATOM 84 CB PHE A 6 1.548 -5.521 -0.401 1.00 0.00 C ATOM 85 CG PHE A 6 0.850 -5.816 -1.730 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.164 -5.017 -2.158 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.244 -6.877 -2.484 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.811 -5.291 -3.392 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.597 -7.151 -3.717 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.417 -6.352 -4.146 1.00 0.00 C ATOM 0 H PHE A 6 1.423 -5.197 2.708 1.00 0.00 H new ATOM 0 HA PHE A 6 0.008 -4.839 0.991 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.921 -4.497 -0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.415 -6.174 -0.305 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.477 -4.174 -1.559 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.049 -7.511 -2.144 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.616 -4.657 -3.732 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.910 -7.994 -4.315 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.909 -6.560 -5.085 1.00 0.00 H new ATOM 100 N THR A 7 -1.536 -6.661 0.497 1.00 0.00 N ATOM 101 CA THR A 7 -2.503 -7.725 0.291 1.00 0.00 C ATOM 102 C THR A 7 -3.076 -7.658 -1.126 1.00 0.00 C ATOM 103 O THR A 7 -3.968 -6.856 -1.401 1.00 0.00 O ATOM 104 CB THR A 7 -3.568 -7.615 1.383 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.937 -6.239 1.371 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.994 -7.835 2.785 1.00 0.00 C ATOM 0 H THR A 7 -1.936 -5.724 0.542 1.00 0.00 H new ATOM 0 HA THR A 7 -2.035 -8.706 0.372 1.00 0.00 H new ATOM 0 HB THR A 7 -4.357 -8.343 1.195 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.063 -5.942 0.446 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.791 -7.746 3.523 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.553 -8.830 2.846 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.228 -7.086 2.986 1.00 0.00 H new ATOM 114 N PRO A 8 -2.527 -8.532 -2.011 1.00 0.00 N ATOM 115 CA PRO A 8 -2.975 -8.580 -3.392 1.00 0.00 C ATOM 116 C PRO A 8 -4.336 -9.268 -3.504 1.00 0.00 C ATOM 117 O PRO A 8 -4.869 -9.423 -4.602 1.00 0.00 O ATOM 118 CB PRO A 8 -1.874 -9.316 -4.138 1.00 0.00 C ATOM 119 CG PRO A 8 -1.077 -10.059 -3.077 1.00 0.00 C ATOM 120 CD PRO A 8 -1.469 -9.496 -1.721 1.00 0.00 C ATOM 0 HA PRO A 8 -3.132 -7.589 -3.817 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.292 -10.008 -4.868 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.240 -8.619 -4.686 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.286 -11.128 -3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.007 -9.936 -3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.822 -10.282 -1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.621 -9.018 -1.231 1.00 0.00 H new ATOM 128 N ASP A 9 -4.861 -9.661 -2.353 1.00 0.00 N ATOM 129 CA ASP A 9 -6.151 -10.329 -2.308 1.00 0.00 C ATOM 130 C ASP A 9 -7.249 -9.293 -2.062 1.00 0.00 C ATOM 131 O ASP A 9 -8.433 -9.589 -2.217 1.00 0.00 O ATOM 132 CB ASP A 9 -6.202 -11.351 -1.171 1.00 0.00 C ATOM 133 CG ASP A 9 -5.263 -12.548 -1.334 1.00 0.00 C ATOM 134 OD1 ASP A 9 -5.366 -13.211 -2.389 1.00 0.00 O ATOM 135 OD2 ASP A 9 -4.464 -12.774 -0.400 1.00 0.00 O ATOM 0 H ASP A 9 -4.417 -9.530 -1.444 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.300 -10.840 -3.259 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.961 -10.844 -0.236 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.224 -11.720 -1.080 1.00 0.00 H new ATOM 140 N THR A 10 -6.817 -8.099 -1.684 1.00 0.00 N ATOM 141 CA THR A 10 -7.749 -7.016 -1.415 1.00 0.00 C ATOM 142 C THR A 10 -7.157 -5.679 -1.866 1.00 0.00 C ATOM 143 O THR A 10 -7.251 -4.683 -1.151 1.00 0.00 O ATOM 144 CB THR A 10 -8.101 -7.055 0.073 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.901 -5.891 0.270 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.883 -6.826 0.969 1.00 0.00 C ATOM 0 H THR A 10 -5.834 -7.857 -1.557 1.00 0.00 H new ATOM 0 HA THR A 10 -8.671 -7.135 -1.985 1.00 0.00 H new ATOM 0 HB THR A 10 -8.553 -8.017 0.314 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.350 -5.090 0.146 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.188 -6.864 2.015 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.141 -7.602 0.780 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.450 -5.849 0.752 1.00 0.00 H new ATOM 154 N CYS A 11 -6.561 -5.701 -3.049 1.00 0.00 N ATOM 155 CA CYS A 11 -5.955 -4.502 -3.603 1.00 0.00 C ATOM 156 C CYS A 11 -6.367 -4.390 -5.072 1.00 0.00 C ATOM 157 O CYS A 11 -6.893 -5.342 -5.647 1.00 0.00 O ATOM 158 CB CYS A 11 -4.434 -4.509 -3.436 1.00 0.00 C ATOM 159 SG CYS A 11 -3.607 -2.937 -3.874 1.00 0.00 S ATOM 0 H CYS A 11 -6.485 -6.530 -3.639 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.311 -3.627 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.197 -4.751 -2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.018 -5.306 -4.053 1.00 0.00 H new ATOM 164 N ALA A 12 -6.113 -3.220 -5.638 1.00 0.00 N ATOM 165 CA ALA A 12 -6.451 -2.971 -7.029 1.00 0.00 C ATOM 166 C ALA A 12 -5.639 -3.910 -7.922 1.00 0.00 C ATOM 167 O ALA A 12 -6.124 -4.360 -8.959 1.00 0.00 O ATOM 168 CB ALA A 12 -6.207 -1.497 -7.358 1.00 0.00 C ATOM 0 H ALA A 12 -5.677 -2.433 -5.158 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.506 -3.175 -7.210 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.461 -1.310 -8.402 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.829 -0.873 -6.716 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.157 -1.256 -7.191 1.00 0.00 H new ATOM 174 N TYR A 13 -4.416 -4.179 -7.487 1.00 0.00 N ATOM 175 CA TYR A 13 -3.532 -5.056 -8.235 1.00 0.00 C ATOM 176 C TYR A 13 -3.099 -6.253 -7.385 1.00 0.00 C ATOM 177 O TYR A 13 -3.400 -6.313 -6.193 1.00 0.00 O ATOM 178 CB TYR A 13 -2.299 -4.219 -8.580 1.00 0.00 C ATOM 179 CG TYR A 13 -2.614 -2.941 -9.360 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.131 -3.021 -10.637 1.00 0.00 C ATOM 181 CD2 TYR A 13 -2.381 -1.707 -8.787 1.00 0.00 C ATOM 182 CE1 TYR A 13 -3.428 -1.818 -11.371 1.00 0.00 C ATOM 183 CE2 TYR A 13 -2.677 -0.504 -9.521 1.00 0.00 C ATOM 184 CZ TYR A 13 -3.186 -0.619 -10.777 1.00 0.00 C ATOM 185 OH TYR A 13 -3.466 0.517 -11.470 1.00 0.00 O ATOM 0 H TYR A 13 -4.017 -3.805 -6.626 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.036 -5.443 -9.121 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.784 -3.952 -7.657 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.610 -4.829 -9.164 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.313 -3.986 -11.086 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.976 -1.644 -7.788 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.834 -1.867 -12.371 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.499 0.467 -9.084 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.244 1.298 -10.921 1.00 0.00 H new ATOM 195 N GLY A 14 -2.400 -7.175 -8.030 1.00 0.00 N ATOM 196 CA GLY A 14 -1.923 -8.366 -7.348 1.00 0.00 C ATOM 197 C GLY A 14 -0.438 -8.240 -7.000 1.00 0.00 C ATOM 198 O GLY A 14 0.123 -9.110 -6.336 1.00 0.00 O ATOM 0 H GLY A 14 -2.152 -7.121 -9.018 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.501 -8.525 -6.438 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.079 -9.239 -7.981 1.00 0.00 H new ATOM 202 N ASP A 15 0.156 -7.151 -7.465 1.00 0.00 N ATOM 203 CA ASP A 15 1.564 -6.901 -7.211 1.00 0.00 C ATOM 204 C ASP A 15 1.701 -5.906 -6.057 1.00 0.00 C ATOM 205 O ASP A 15 0.862 -5.021 -5.893 1.00 0.00 O ATOM 206 CB ASP A 15 2.246 -6.297 -8.440 1.00 0.00 C ATOM 207 CG ASP A 15 1.681 -6.757 -9.785 1.00 0.00 C ATOM 208 OD1 ASP A 15 0.642 -6.190 -10.188 1.00 0.00 O ATOM 209 OD2 ASP A 15 2.300 -7.665 -10.380 1.00 0.00 O ATOM 0 H ASP A 15 -0.312 -6.432 -8.016 1.00 0.00 H new ATOM 0 HA ASP A 15 2.037 -7.852 -6.967 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.169 -5.211 -8.383 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.307 -6.543 -8.406 1.00 0.00 H new ATOM 214 N SER A 16 2.765 -6.083 -5.288 1.00 0.00 N ATOM 215 CA SER A 16 3.023 -5.212 -4.154 1.00 0.00 C ATOM 216 C SER A 16 3.707 -3.928 -4.626 1.00 0.00 C ATOM 217 O SER A 16 3.567 -2.879 -3.999 1.00 0.00 O ATOM 218 CB SER A 16 3.883 -5.916 -3.103 1.00 0.00 C ATOM 219 OG SER A 16 3.915 -7.327 -3.297 1.00 0.00 O ATOM 0 H SER A 16 3.459 -6.817 -5.428 1.00 0.00 H new ATOM 0 HA SER A 16 2.068 -4.959 -3.693 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.898 -5.522 -3.142 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.494 -5.696 -2.109 1.00 0.00 H new ATOM 0 HG SER A 16 3.003 -7.659 -3.432 1.00 0.00 H new ATOM 225 N ASN A 17 4.433 -4.052 -5.728 1.00 0.00 N ATOM 226 CA ASN A 17 5.139 -2.914 -6.291 1.00 0.00 C ATOM 227 C ASN A 17 4.128 -1.951 -6.916 1.00 0.00 C ATOM 228 O ASN A 17 3.971 -0.822 -6.452 1.00 0.00 O ATOM 229 CB ASN A 17 6.111 -3.356 -7.387 1.00 0.00 C ATOM 230 CG ASN A 17 6.892 -2.164 -7.941 1.00 0.00 C ATOM 231 OD1 ASN A 17 6.490 -1.017 -7.826 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.028 -2.496 -8.548 1.00 0.00 N ATOM 0 H ASN A 17 4.547 -4.923 -6.246 1.00 0.00 H new ATOM 0 HA ASN A 17 5.696 -2.432 -5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.805 -4.095 -6.986 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.560 -3.840 -8.193 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.621 -1.771 -8.952 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.306 -3.475 -8.609 1.00 0.00 H new ATOM 239 N THR A 18 3.469 -2.431 -7.961 1.00 0.00 N ATOM 240 CA THR A 18 2.478 -1.626 -8.655 1.00 0.00 C ATOM 241 C THR A 18 1.421 -1.118 -7.672 1.00 0.00 C ATOM 242 O THR A 18 0.922 -0.003 -7.813 1.00 0.00 O ATOM 243 CB THR A 18 1.897 -2.469 -9.792 1.00 0.00 C ATOM 244 OG1 THR A 18 1.499 -1.509 -10.767 1.00 0.00 O ATOM 245 CG2 THR A 18 0.591 -3.162 -9.398 1.00 0.00 C ATOM 0 H THR A 18 3.602 -3.367 -8.344 1.00 0.00 H new ATOM 0 HA THR A 18 2.927 -0.733 -9.090 1.00 0.00 H new ATOM 0 HB THR A 18 2.627 -3.218 -10.099 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.112 -1.970 -11.541 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.221 -3.747 -10.240 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.771 -3.822 -8.549 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.151 -2.412 -9.124 1.00 0.00 H new ATOM 253 N ALA A 19 1.110 -1.962 -6.699 1.00 0.00 N ATOM 254 CA ALA A 19 0.121 -1.613 -5.693 1.00 0.00 C ATOM 255 C ALA A 19 0.641 -0.440 -4.859 1.00 0.00 C ATOM 256 O ALA A 19 0.015 0.618 -4.811 1.00 0.00 O ATOM 257 CB ALA A 19 -0.195 -2.842 -4.839 1.00 0.00 C ATOM 0 H ALA A 19 1.525 -2.887 -6.586 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.810 -1.296 -6.163 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.937 -2.580 -4.085 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.588 -3.635 -5.475 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.715 -3.188 -4.348 1.00 0.00 H new ATOM 263 N TRP A 20 1.780 -0.668 -4.221 1.00 0.00 N ATOM 264 CA TRP A 20 2.390 0.356 -3.391 1.00 0.00 C ATOM 265 C TRP A 20 2.560 1.616 -4.242 1.00 0.00 C ATOM 266 O TRP A 20 2.304 2.724 -3.774 1.00 0.00 O ATOM 267 CB TRP A 20 3.706 -0.140 -2.788 1.00 0.00 C ATOM 268 CG TRP A 20 4.513 0.948 -2.075 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.046 2.058 -2.602 1.00 0.00 C ATOM 270 CD2 TRP A 20 4.858 0.983 -0.674 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.707 2.804 -1.647 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.589 2.129 -0.438 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.562 0.076 0.359 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.085 2.475 0.825 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.065 0.436 1.615 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.803 1.586 1.869 1.00 0.00 C ATOM 0 H TRP A 20 2.296 -1.547 -4.262 1.00 0.00 H new ATOM 0 HA TRP A 20 1.751 0.594 -2.541 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.491 -0.941 -2.081 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.317 -0.571 -3.581 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.968 2.335 -3.643 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.193 3.688 -1.800 1.00 0.00 H new ATOM 0 HE3 TRP A 20 3.992 -0.827 0.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.654 3.379 0.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 4.866 -0.226 2.445 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.158 1.793 2.868 1.00 0.00 H new ATOM 287 N THR A 21 2.989 1.404 -5.477 1.00 0.00 N ATOM 288 CA THR A 21 3.196 2.509 -6.398 1.00 0.00 C ATOM 289 C THR A 21 1.896 3.292 -6.591 1.00 0.00 C ATOM 290 O THR A 21 1.880 4.516 -6.463 1.00 0.00 O ATOM 291 CB THR A 21 3.761 1.939 -7.701 1.00 0.00 C ATOM 292 OG1 THR A 21 5.169 2.121 -7.578 1.00 0.00 O ATOM 293 CG2 THR A 21 3.382 2.781 -8.921 1.00 0.00 C ATOM 0 H THR A 21 3.199 0.483 -5.862 1.00 0.00 H new ATOM 0 HA THR A 21 3.915 3.226 -6.001 1.00 0.00 H new ATOM 0 HB THR A 21 3.401 0.919 -7.837 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.615 1.777 -8.380 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.808 2.333 -9.819 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.297 2.819 -9.014 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.771 3.792 -8.800 1.00 0.00 H new ATOM 301 N THR A 22 0.838 2.555 -6.894 1.00 0.00 N ATOM 302 CA THR A 22 -0.464 3.166 -7.106 1.00 0.00 C ATOM 303 C THR A 22 -1.002 3.741 -5.794 1.00 0.00 C ATOM 304 O THR A 22 -1.888 4.595 -5.804 1.00 0.00 O ATOM 305 CB THR A 22 -1.383 2.115 -7.731 1.00 0.00 C ATOM 306 OG1 THR A 22 -1.000 2.091 -9.103 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.847 2.560 -7.760 1.00 0.00 C ATOM 0 H THR A 22 0.855 1.540 -6.998 1.00 0.00 H new ATOM 0 HA THR A 22 -0.398 4.010 -7.792 1.00 0.00 H new ATOM 0 HB THR A 22 -1.299 1.182 -7.174 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.261 1.460 -9.225 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.456 1.778 -8.213 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.191 2.744 -6.742 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.938 3.475 -8.345 1.00 0.00 H new ATOM 315 N CYS A 23 -0.444 3.251 -4.697 1.00 0.00 N ATOM 316 CA CYS A 23 -0.857 3.706 -3.380 1.00 0.00 C ATOM 317 C CYS A 23 -0.121 5.011 -3.070 1.00 0.00 C ATOM 318 O CYS A 23 -0.707 5.944 -2.524 1.00 0.00 O ATOM 319 CB CYS A 23 -0.608 2.641 -2.310 1.00 0.00 C ATOM 320 SG CYS A 23 -2.104 2.094 -1.409 1.00 0.00 S ATOM 0 H CYS A 23 0.291 2.543 -4.693 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.932 3.887 -3.375 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.147 1.773 -2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.111 3.031 -1.589 1.00 0.00 H new ATOM 325 N THR A 24 1.154 5.034 -3.431 1.00 0.00 N ATOM 326 CA THR A 24 1.977 6.208 -3.197 1.00 0.00 C ATOM 327 C THR A 24 1.805 7.214 -4.337 1.00 0.00 C ATOM 328 O THR A 24 2.782 7.618 -4.966 1.00 0.00 O ATOM 329 CB THR A 24 3.422 5.744 -3.010 1.00 0.00 C ATOM 330 OG1 THR A 24 3.590 4.727 -3.994 1.00 0.00 O ATOM 331 CG2 THR A 24 3.635 5.015 -1.681 1.00 0.00 C ATOM 0 H THR A 24 1.637 4.258 -3.884 1.00 0.00 H new ATOM 0 HA THR A 24 1.670 6.732 -2.292 1.00 0.00 H new ATOM 0 HB THR A 24 4.089 6.604 -3.064 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.460 3.848 -3.581 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.677 4.707 -1.598 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.387 5.683 -0.856 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.992 4.136 -1.641 1.00 0.00 H new ATOM 339 N THR A 25 0.556 7.591 -4.569 1.00 0.00 N ATOM 340 CA THR A 25 0.244 8.542 -5.622 1.00 0.00 C ATOM 341 C THR A 25 -0.858 9.500 -5.166 1.00 0.00 C ATOM 342 O THR A 25 -1.616 9.189 -4.248 1.00 0.00 O ATOM 343 CB THR A 25 -0.120 7.752 -6.880 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.966 6.709 -6.402 1.00 0.00 O ATOM 345 CG2 THR A 25 1.080 7.015 -7.477 1.00 0.00 C ATOM 0 H THR A 25 -0.252 7.255 -4.045 1.00 0.00 H new ATOM 0 HA THR A 25 1.103 9.172 -5.854 1.00 0.00 H new ATOM 0 HB THR A 25 -0.537 8.429 -7.626 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.915 5.942 -7.010 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.766 6.470 -8.368 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.853 7.735 -7.746 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.477 6.313 -6.744 1.00 0.00 H new ATOM 353 N PRO A 26 -0.915 10.677 -5.845 1.00 0.00 N ATOM 354 CA PRO A 26 -1.912 11.682 -5.520 1.00 0.00 C ATOM 355 C PRO A 26 -3.292 11.275 -6.040 1.00 0.00 C ATOM 356 O PRO A 26 -3.445 10.957 -7.219 1.00 0.00 O ATOM 357 CB PRO A 26 -1.395 12.966 -6.147 1.00 0.00 C ATOM 358 CG PRO A 26 -0.374 12.540 -7.189 1.00 0.00 C ATOM 359 CD PRO A 26 -0.034 11.079 -6.938 1.00 0.00 C ATOM 0 HA PRO A 26 -2.049 11.806 -4.446 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.207 13.532 -6.604 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.940 13.612 -5.396 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.776 12.671 -8.194 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.522 13.158 -7.121 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.205 10.474 -7.828 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.015 10.957 -6.667 1.00 0.00 H new ATOM 367 N GLY A 27 -4.261 11.298 -5.137 1.00 0.00 N ATOM 368 CA GLY A 27 -5.622 10.936 -5.491 1.00 0.00 C ATOM 369 C GLY A 27 -6.599 11.319 -4.377 1.00 0.00 C ATOM 370 O GLY A 27 -6.416 12.336 -3.709 1.00 0.00 O ATOM 0 H GLY A 27 -4.130 11.562 -4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.906 11.437 -6.417 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.680 9.864 -5.678 1.00 0.00 H new ATOM 374 N GLN A 28 -7.614 10.484 -4.211 1.00 0.00 N ATOM 375 CA GLN A 28 -8.620 10.723 -3.189 1.00 0.00 C ATOM 376 C GLN A 28 -8.419 9.766 -2.013 1.00 0.00 C ATOM 377 O GLN A 28 -8.673 10.126 -0.864 1.00 0.00 O ATOM 378 CB GLN A 28 -10.030 10.592 -3.767 1.00 0.00 C ATOM 379 CG GLN A 28 -10.362 9.132 -4.079 1.00 0.00 C ATOM 380 CD GLN A 28 -11.471 9.034 -5.128 1.00 0.00 C ATOM 381 OE1 GLN A 28 -11.301 9.386 -6.284 1.00 0.00 O ATOM 382 NE2 GLN A 28 -12.614 8.537 -4.663 1.00 0.00 N ATOM 0 H GLN A 28 -7.762 9.641 -4.766 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.505 11.744 -2.825 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.756 10.990 -3.058 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.111 11.189 -4.675 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.469 8.621 -4.440 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.673 8.623 -3.167 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.689 8.261 -3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.415 8.431 -5.286 1.00 0.00 H new ATOM 391 N THR A 29 -7.963 8.565 -2.339 1.00 0.00 N ATOM 392 CA THR A 29 -7.725 7.554 -1.324 1.00 0.00 C ATOM 393 C THR A 29 -6.273 7.075 -1.378 1.00 0.00 C ATOM 394 O THR A 29 -6.013 5.875 -1.444 1.00 0.00 O ATOM 395 CB THR A 29 -8.743 6.430 -1.528 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.847 6.308 -2.944 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.152 6.828 -1.083 1.00 0.00 C ATOM 0 H THR A 29 -7.752 8.270 -3.292 1.00 0.00 H new ATOM 0 HA THR A 29 -7.863 7.960 -0.322 1.00 0.00 H new ATOM 0 HB THR A 29 -8.424 5.547 -0.975 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.486 5.599 -3.165 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.835 5.995 -1.249 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.141 7.082 -0.023 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.485 7.691 -1.659 1.00 0.00 H new ATOM 405 N CYS A 30 -5.364 8.039 -1.348 1.00 0.00 N ATOM 406 CA CYS A 30 -3.945 7.732 -1.393 1.00 0.00 C ATOM 407 C CYS A 30 -3.578 6.969 -0.118 1.00 0.00 C ATOM 408 O CYS A 30 -3.240 5.788 -0.172 1.00 0.00 O ATOM 409 CB CYS A 30 -3.098 8.994 -1.567 1.00 0.00 C ATOM 410 SG CYS A 30 -1.354 8.827 -1.038 1.00 0.00 S ATOM 0 H CYS A 30 -5.583 9.034 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.733 7.109 -2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.118 9.286 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.558 9.804 -1.002 1.00 0.00 H new ATOM 415 N TYR A 31 -3.656 7.677 1.000 1.00 0.00 N ATOM 416 CA TYR A 31 -3.336 7.082 2.286 1.00 0.00 C ATOM 417 C TYR A 31 -4.338 5.983 2.646 1.00 0.00 C ATOM 418 O TYR A 31 -4.011 5.059 3.390 1.00 0.00 O ATOM 419 CB TYR A 31 -3.446 8.211 3.312 1.00 0.00 C ATOM 420 CG TYR A 31 -3.328 7.746 4.765 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.442 7.279 5.433 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.108 7.793 5.408 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.331 6.841 6.800 1.00 0.00 C ATOM 424 CE2 TYR A 31 -1.997 7.355 6.775 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.114 6.901 7.404 1.00 0.00 C ATOM 426 OH TYR A 31 -3.009 6.487 8.695 1.00 0.00 O ATOM 0 H TYR A 31 -3.936 8.657 1.041 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.344 6.632 2.264 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.667 8.947 3.112 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.403 8.716 3.180 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.397 7.242 4.930 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.236 8.158 4.886 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.195 6.473 7.334 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.048 7.386 7.289 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.673 5.787 8.869 1.00 0.00 H new ATOM 436 N THR A 32 -5.538 6.119 2.101 1.00 0.00 N ATOM 437 CA THR A 32 -6.590 5.148 2.355 1.00 0.00 C ATOM 438 C THR A 32 -6.303 3.844 1.610 1.00 0.00 C ATOM 439 O THR A 32 -6.499 2.758 2.153 1.00 0.00 O ATOM 440 CB THR A 32 -7.925 5.787 1.970 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.032 6.916 2.834 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.123 4.914 2.349 1.00 0.00 C ATOM 0 H THR A 32 -5.806 6.886 1.485 1.00 0.00 H new ATOM 0 HA THR A 32 -6.634 4.879 3.410 1.00 0.00 H new ATOM 0 HB THR A 32 -7.939 5.978 0.897 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.870 7.390 2.650 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.045 5.414 2.054 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.050 3.954 1.837 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.128 4.751 3.427 1.00 0.00 H new ATOM 450 N CYS A 33 -5.844 3.993 0.376 1.00 0.00 N ATOM 451 CA CYS A 33 -5.528 2.840 -0.450 1.00 0.00 C ATOM 452 C CYS A 33 -4.537 1.959 0.313 1.00 0.00 C ATOM 453 O CYS A 33 -4.624 0.733 0.264 1.00 0.00 O ATOM 454 CB CYS A 33 -4.986 3.256 -1.819 1.00 0.00 C ATOM 455 SG CYS A 33 -3.721 2.132 -2.517 1.00 0.00 S ATOM 0 H CYS A 33 -5.683 4.895 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.437 2.273 -0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.819 3.322 -2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.558 4.255 -1.737 1.00 0.00 H new ATOM 460 N CYS A 34 -3.617 2.619 1.002 1.00 0.00 N ATOM 461 CA CYS A 34 -2.610 1.912 1.774 1.00 0.00 C ATOM 462 C CYS A 34 -3.324 1.006 2.779 1.00 0.00 C ATOM 463 O CYS A 34 -2.865 -0.100 3.060 1.00 0.00 O ATOM 464 CB CYS A 34 -1.643 2.877 2.462 1.00 0.00 C ATOM 465 SG CYS A 34 -0.757 4.011 1.332 1.00 0.00 S ATOM 0 H CYS A 34 -3.548 3.636 1.041 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.999 1.303 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.199 3.471 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.909 2.297 3.021 1.00 0.00 H new ATOM 470 N SER A 35 -4.436 1.509 3.295 1.00 0.00 N ATOM 471 CA SER A 35 -5.219 0.759 4.263 1.00 0.00 C ATOM 472 C SER A 35 -6.045 -0.313 3.550 1.00 0.00 C ATOM 473 O SER A 35 -6.794 -1.051 4.188 1.00 0.00 O ATOM 474 CB SER A 35 -6.132 1.685 5.068 1.00 0.00 C ATOM 475 OG SER A 35 -7.170 0.967 5.730 1.00 0.00 O ATOM 0 H SER A 35 -4.814 2.427 3.061 1.00 0.00 H new ATOM 0 HA SER A 35 -4.532 0.276 4.958 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.540 2.228 5.805 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.572 2.428 4.403 1.00 0.00 H new ATOM 0 HG SER A 35 -7.112 0.017 5.495 1.00 0.00 H new ATOM 481 N SER A 36 -5.882 -0.365 2.236 1.00 0.00 N ATOM 482 CA SER A 36 -6.603 -1.334 1.430 1.00 0.00 C ATOM 483 C SER A 36 -5.642 -2.031 0.465 1.00 0.00 C ATOM 484 O SER A 36 -6.074 -2.712 -0.464 1.00 0.00 O ATOM 485 CB SER A 36 -7.742 -0.668 0.655 1.00 0.00 C ATOM 486 OG SER A 36 -8.931 -1.454 0.672 1.00 0.00 O ATOM 0 H SER A 36 -5.260 0.249 1.710 1.00 0.00 H new ATOM 0 HA SER A 36 -7.039 -2.076 2.098 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.949 0.312 1.086 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.431 -0.504 -0.377 1.00 0.00 H new ATOM 0 HG SER A 36 -9.634 -0.994 0.168 1.00 0.00 H new ATOM 492 N CYS A 37 -4.356 -1.837 0.718 1.00 0.00 N ATOM 493 CA CYS A 37 -3.330 -2.439 -0.117 1.00 0.00 C ATOM 494 C CYS A 37 -2.184 -2.899 0.787 1.00 0.00 C ATOM 495 O CYS A 37 -1.085 -3.177 0.309 1.00 0.00 O ATOM 496 CB CYS A 37 -2.848 -1.476 -1.204 1.00 0.00 C ATOM 497 SG CYS A 37 -3.892 -1.431 -2.707 1.00 0.00 S ATOM 0 H CYS A 37 -4.001 -1.272 1.489 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.744 -3.299 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.797 -0.472 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.834 -1.753 -1.491 1.00 0.00 H new ATOM 502 N PHE A 38 -2.480 -2.965 2.076 1.00 0.00 N ATOM 503 CA PHE A 38 -1.488 -3.386 3.051 1.00 0.00 C ATOM 504 C PHE A 38 -2.158 -3.897 4.329 1.00 0.00 C ATOM 505 O PHE A 38 -3.369 -3.764 4.495 1.00 0.00 O ATOM 506 CB PHE A 38 -0.643 -2.157 3.389 1.00 0.00 C ATOM 507 CG PHE A 38 0.153 -1.604 2.205 1.00 0.00 C ATOM 508 CD1 PHE A 38 1.041 -2.401 1.551 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.027 -0.317 1.805 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.780 -1.888 0.452 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.712 0.196 0.706 1.00 0.00 C ATOM 512 CZ PHE A 38 1.599 -0.601 0.053 1.00 0.00 C ATOM 0 H PHE A 38 -3.393 -2.734 2.469 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.883 -4.195 2.641 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.297 -1.373 3.772 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.049 -2.414 4.191 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.184 -3.424 1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.732 0.316 2.323 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.486 -2.520 -0.067 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.569 1.219 0.389 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.160 -0.211 -0.783 1.00 0.00 H new ATOM 522 N ASP A 39 -1.339 -4.469 5.199 1.00 0.00 N ATOM 523 CA ASP A 39 -1.837 -5.001 6.457 1.00 0.00 C ATOM 524 C ASP A 39 -1.423 -4.069 7.598 1.00 0.00 C ATOM 525 O ASP A 39 -2.003 -2.999 7.772 1.00 0.00 O ATOM 526 CB ASP A 39 -1.251 -6.385 6.740 1.00 0.00 C ATOM 527 CG ASP A 39 -1.586 -6.959 8.118 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.364 -6.295 8.836 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.056 -8.050 8.423 1.00 0.00 O ATOM 0 H ASP A 39 -0.334 -4.576 5.058 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.922 -5.077 6.386 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.609 -7.077 5.978 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.167 -6.332 6.639 1.00 0.00 H new ATOM 534 N VAL A 40 -0.423 -4.511 8.347 1.00 0.00 N ATOM 535 CA VAL A 40 0.076 -3.731 9.466 1.00 0.00 C ATOM 536 C VAL A 40 1.287 -2.914 9.014 1.00 0.00 C ATOM 537 O VAL A 40 1.350 -1.708 9.248 1.00 0.00 O ATOM 538 CB VAL A 40 0.383 -4.651 10.650 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.590 -5.543 10.351 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.602 -3.843 11.930 1.00 0.00 C ATOM 0 H VAL A 40 0.055 -5.400 8.200 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.682 -3.026 9.807 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.481 -5.297 10.806 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.788 -6.187 11.208 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.380 -6.158 9.476 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.463 -4.920 10.156 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.818 -4.521 12.756 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.441 -3.161 11.791 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.297 -3.270 12.157 1.00 0.00 H new ATOM 550 N VAL A 41 2.220 -3.603 8.373 1.00 0.00 N ATOM 551 CA VAL A 41 3.426 -2.956 7.885 1.00 0.00 C ATOM 552 C VAL A 41 3.078 -2.078 6.681 1.00 0.00 C ATOM 553 O VAL A 41 3.022 -0.855 6.796 1.00 0.00 O ATOM 554 CB VAL A 41 4.493 -4.007 7.571 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.827 -3.345 7.220 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.655 -4.988 8.733 1.00 0.00 C ATOM 0 H VAL A 41 2.165 -4.603 8.180 1.00 0.00 H new ATOM 0 HA VAL A 41 3.846 -2.304 8.651 1.00 0.00 H new ATOM 0 HB VAL A 41 4.161 -4.573 6.700 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.568 -4.114 7.001 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.698 -2.706 6.346 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.167 -2.743 8.062 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.419 -5.724 8.484 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.954 -4.444 9.629 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.708 -5.496 8.915 1.00 0.00 H new ATOM 566 N GLY A 42 2.852 -2.738 5.554 1.00 0.00 N ATOM 567 CA GLY A 42 2.511 -2.033 4.331 1.00 0.00 C ATOM 568 C GLY A 42 1.700 -0.771 4.633 1.00 0.00 C ATOM 569 O GLY A 42 1.838 0.239 3.944 1.00 0.00 O ATOM 0 H GLY A 42 2.899 -3.753 5.463 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.422 -1.765 3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.938 -2.690 3.676 1.00 0.00 H new ATOM 573 N GLU A 43 0.872 -0.870 5.662 1.00 0.00 N ATOM 574 CA GLU A 43 0.039 0.251 6.064 1.00 0.00 C ATOM 575 C GLU A 43 0.883 1.311 6.775 1.00 0.00 C ATOM 576 O GLU A 43 0.952 2.455 6.330 1.00 0.00 O ATOM 577 CB GLU A 43 -1.117 -0.216 6.951 1.00 0.00 C ATOM 578 CG GLU A 43 -2.291 0.763 6.881 1.00 0.00 C ATOM 579 CD GLU A 43 -3.334 0.446 7.955 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.064 0.790 9.126 1.00 0.00 O ATOM 581 OE2 GLU A 43 -4.376 -0.132 7.580 1.00 0.00 O ATOM 0 H GLU A 43 0.760 -1.710 6.230 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.392 0.699 5.168 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.445 -1.206 6.635 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.775 -0.307 7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.927 1.782 7.012 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.753 0.713 5.895 1.00 0.00 H new ATOM 588 N GLN A 44 1.503 0.892 7.868 1.00 0.00 N ATOM 589 CA GLN A 44 2.339 1.791 8.645 1.00 0.00 C ATOM 590 C GLN A 44 3.588 2.175 7.850 1.00 0.00 C ATOM 591 O GLN A 44 4.252 3.161 8.166 1.00 0.00 O ATOM 592 CB GLN A 44 2.716 1.165 9.989 1.00 0.00 C ATOM 593 CG GLN A 44 3.924 0.237 9.843 1.00 0.00 C ATOM 594 CD GLN A 44 4.035 -0.711 11.039 1.00 0.00 C ATOM 595 OE1 GLN A 44 3.055 -1.078 11.666 1.00 0.00 O ATOM 596 NE2 GLN A 44 5.280 -1.085 11.318 1.00 0.00 N ATOM 0 H GLN A 44 1.443 -0.058 8.234 1.00 0.00 H new ATOM 0 HA GLN A 44 1.770 2.698 8.850 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.942 1.951 10.710 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.868 0.605 10.384 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.834 -0.341 8.923 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.835 0.830 9.759 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.055 -0.740 10.752 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.460 -1.717 12.098 1.00 0.00 H new ATOM 605 N ALA A 45 3.871 1.376 6.831 1.00 0.00 N ATOM 606 CA ALA A 45 5.029 1.619 5.988 1.00 0.00 C ATOM 607 C ALA A 45 4.652 2.612 4.886 1.00 0.00 C ATOM 608 O ALA A 45 5.385 3.565 4.627 1.00 0.00 O ATOM 609 CB ALA A 45 5.541 0.291 5.426 1.00 0.00 C ATOM 0 H ALA A 45 3.318 0.560 6.570 1.00 0.00 H new ATOM 0 HA ALA A 45 5.839 2.061 6.568 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.410 0.474 4.794 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.823 -0.367 6.248 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.756 -0.181 4.836 1.00 0.00 H new ATOM 615 N CYS A 46 3.510 2.353 4.266 1.00 0.00 N ATOM 616 CA CYS A 46 3.027 3.212 3.198 1.00 0.00 C ATOM 617 C CYS A 46 2.698 4.582 3.794 1.00 0.00 C ATOM 618 O CYS A 46 2.708 5.589 3.088 1.00 0.00 O ATOM 619 CB CYS A 46 1.823 2.598 2.480 1.00 0.00 C ATOM 620 SG CYS A 46 1.111 3.636 1.152 1.00 0.00 S ATOM 0 H CYS A 46 2.905 1.561 4.483 1.00 0.00 H new ATOM 0 HA CYS A 46 3.802 3.324 2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.122 1.641 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.046 2.390 3.216 1.00 0.00 H new ATOM 625 N GLN A 47 2.414 4.575 5.089 1.00 0.00 N ATOM 626 CA GLN A 47 2.083 5.805 5.788 1.00 0.00 C ATOM 627 C GLN A 47 3.199 6.836 5.607 1.00 0.00 C ATOM 628 O GLN A 47 2.936 7.987 5.261 1.00 0.00 O ATOM 629 CB GLN A 47 1.818 5.538 7.271 1.00 0.00 C ATOM 630 CG GLN A 47 0.340 5.228 7.517 1.00 0.00 C ATOM 631 CD GLN A 47 -0.126 5.802 8.856 1.00 0.00 C ATOM 632 OE1 GLN A 47 0.225 6.904 9.244 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.933 4.996 9.539 1.00 0.00 N ATOM 0 H GLN A 47 2.406 3.738 5.671 1.00 0.00 H new ATOM 0 HA GLN A 47 1.168 6.210 5.356 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.430 4.701 7.608 1.00 0.00 H new ATOM 0 HB3 GLN A 47 2.114 6.407 7.859 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.262 5.645 6.710 1.00 0.00 H new ATOM 0 HG3 GLN A 47 0.184 4.149 7.506 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.188 4.085 9.156 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.298 5.288 10.446 1.00 0.00 H new ATOM 642 N MET A 48 4.421 6.386 5.850 1.00 0.00 N ATOM 643 CA MET A 48 5.579 7.254 5.718 1.00 0.00 C ATOM 644 C MET A 48 5.770 7.697 4.266 1.00 0.00 C ATOM 645 O MET A 48 6.046 8.866 4.000 1.00 0.00 O ATOM 646 CB MET A 48 6.830 6.515 6.195 1.00 0.00 C ATOM 647 CG MET A 48 6.904 6.493 7.723 1.00 0.00 C ATOM 648 SD MET A 48 8.482 7.125 8.267 1.00 0.00 S ATOM 649 CE MET A 48 8.391 8.786 7.619 1.00 0.00 C ATOM 0 H MET A 48 4.635 5.431 6.138 1.00 0.00 H new ATOM 0 HA MET A 48 5.415 8.141 6.330 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.822 5.494 5.813 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.719 6.999 5.791 1.00 0.00 H new ATOM 0 HG2 MET A 48 6.098 7.094 8.143 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.765 5.475 8.087 1.00 0.00 H new ATOM 0 HE1 MET A 48 8.920 9.466 8.287 1.00 0.00 H new ATOM 0 HE2 MET A 48 8.851 8.817 6.631 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.347 9.090 7.543 1.00 0.00 H new ATOM 659 N SER A 49 5.616 6.738 3.364 1.00 0.00 N ATOM 660 CA SER A 49 5.768 7.014 1.945 1.00 0.00 C ATOM 661 C SER A 49 4.529 7.739 1.417 1.00 0.00 C ATOM 662 O SER A 49 4.518 8.211 0.281 1.00 0.00 O ATOM 663 CB SER A 49 6.006 5.725 1.156 1.00 0.00 C ATOM 664 OG SER A 49 7.393 5.460 0.972 1.00 0.00 O ATOM 0 H SER A 49 5.388 5.770 3.588 1.00 0.00 H new ATOM 0 HA SER A 49 6.640 7.655 1.813 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.544 4.889 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.519 5.800 0.184 1.00 0.00 H new ATOM 0 HG SER A 49 7.520 4.930 0.158 1.00 0.00 H new ATOM 670 N ALA A 50 3.515 7.806 2.267 1.00 0.00 N ATOM 671 CA ALA A 50 2.273 8.466 1.900 1.00 0.00 C ATOM 672 C ALA A 50 2.562 9.926 1.545 1.00 0.00 C ATOM 673 O ALA A 50 2.469 10.806 2.399 1.00 0.00 O ATOM 674 CB ALA A 50 1.266 8.333 3.044 1.00 0.00 C ATOM 0 H ALA A 50 3.528 7.414 3.209 1.00 0.00 H new ATOM 0 HA ALA A 50 1.833 7.994 1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.335 8.828 2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.073 7.278 3.238 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.672 8.798 3.942 1.00 0.00 H new ATOM 680 N GLN A 51 2.907 10.137 0.283 1.00 0.00 N ATOM 681 CA GLN A 51 3.210 11.475 -0.195 1.00 0.00 C ATOM 682 C GLN A 51 2.011 12.054 -0.948 1.00 0.00 C ATOM 683 O GLN A 51 2.132 12.449 -2.107 1.00 0.00 O ATOM 684 CB GLN A 51 4.461 11.472 -1.077 1.00 0.00 C ATOM 685 CG GLN A 51 4.848 12.895 -1.485 1.00 0.00 C ATOM 686 CD GLN A 51 4.601 13.124 -2.977 1.00 0.00 C ATOM 687 OE1 GLN A 51 4.478 12.198 -3.761 1.00 0.00 O ATOM 688 NE2 GLN A 51 4.535 14.406 -3.324 1.00 0.00 N ATOM 0 H GLN A 51 2.983 9.404 -0.422 1.00 0.00 H new ATOM 0 HA GLN A 51 3.414 12.110 0.667 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.288 11.006 -0.540 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.281 10.871 -1.968 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.271 13.614 -0.903 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.899 13.070 -1.256 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.647 15.132 -2.617 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.373 14.663 -4.298 1.00 0.00 H new ATOM 697 N CYS A 52 0.879 12.087 -0.259 1.00 0.00 N ATOM 698 CA CYS A 52 -0.341 12.611 -0.848 1.00 0.00 C ATOM 699 C CYS A 52 -0.427 14.104 -0.525 1.00 0.00 C ATOM 700 O CYS A 52 -1.514 14.679 -0.517 1.00 0.00 O ATOM 701 CB CYS A 52 -1.576 11.850 -0.361 1.00 0.00 C ATOM 702 SG CYS A 52 -1.224 10.227 0.408 1.00 0.00 S ATOM 0 H CYS A 52 0.782 11.759 0.702 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.314 12.475 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.107 12.471 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.248 11.698 -1.206 1.00 0.00 H new TER 707 CYS A 52