USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 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 15 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= -0.0451 USER MOD Single : A 5 GLN : amide:sc= -2.38! C(o=-2.4!,f=-1!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.638 K(o=-0.64,f=-3.1!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -140:sc= -0.43 USER MOD Single : A 31 SER OG : rot 59:sc= -2.16! USER MOD Single : A 32 TYR OH : rot 63:sc= 0.0538 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0323 X(o=-0.032,f=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 11.550 -6.684 0.461 1.00 0.00 N ATOM 36 CA ARG A 3 10.803 -5.717 1.314 1.00 0.00 C ATOM 37 C ARG A 3 9.432 -5.439 0.697 1.00 0.00 C ATOM 38 O ARG A 3 9.202 -4.397 0.113 1.00 0.00 O ATOM 39 CB ARG A 3 11.590 -4.409 1.410 1.00 0.00 C ATOM 40 CG ARG A 3 12.801 -4.608 2.323 1.00 0.00 C ATOM 41 CD ARG A 3 14.041 -4.889 1.469 1.00 0.00 C ATOM 42 NE ARG A 3 15.224 -4.217 2.076 1.00 0.00 N ATOM 43 CZ ARG A 3 16.386 -4.293 1.490 1.00 0.00 C ATOM 44 NH1 ARG A 3 16.473 -4.168 0.194 1.00 0.00 N ATOM 45 NH2 ARG A 3 17.463 -4.498 2.197 1.00 0.00 N ATOM 0 HA ARG A 3 10.673 -6.140 2.310 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.916 -4.095 0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.952 -3.616 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.960 -3.719 2.933 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.622 -5.437 3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 3 14.214 -5.963 1.402 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.885 -4.527 0.453 1.00 0.00 H new ATOM 0 HE ARG A 3 15.125 -3.698 2.949 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.632 -4.011 -0.361 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.382 -4.227 -0.264 1.00 0.00 H new ATOM 0 HH21 ARG A 3 17.397 -4.599 3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 3 18.371 -4.557 1.737 1.00 0.00 H new ATOM 59 N CYS A 4 8.514 -6.358 0.824 1.00 0.00 N ATOM 60 CA CYS A 4 7.158 -6.140 0.248 1.00 0.00 C ATOM 61 C CYS A 4 6.124 -6.124 1.375 1.00 0.00 C ATOM 62 O CYS A 4 6.345 -6.666 2.440 1.00 0.00 O ATOM 63 CB CYS A 4 6.827 -7.270 -0.728 1.00 0.00 C ATOM 64 SG CYS A 4 5.101 -7.119 -1.254 1.00 0.00 S ATOM 0 H CYS A 4 8.645 -7.250 1.302 1.00 0.00 H new ATOM 0 HA CYS A 4 7.138 -5.187 -0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.488 -7.224 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.991 -8.237 -0.252 1.00 0.00 H new ATOM 69 N GLN A 5 4.997 -5.506 1.149 1.00 0.00 N ATOM 70 CA GLN A 5 3.951 -5.457 2.208 1.00 0.00 C ATOM 71 C GLN A 5 3.095 -6.721 2.137 1.00 0.00 C ATOM 72 O GLN A 5 3.216 -7.513 1.224 1.00 0.00 O ATOM 73 CB GLN A 5 3.065 -4.227 1.995 1.00 0.00 C ATOM 74 CG GLN A 5 2.638 -3.664 3.352 1.00 0.00 C ATOM 75 CD GLN A 5 3.597 -2.546 3.766 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.172 -1.500 4.215 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.883 -2.726 3.633 1.00 0.00 N ATOM 0 H GLN A 5 4.756 -5.034 0.278 1.00 0.00 H new ATOM 0 HA GLN A 5 4.427 -5.395 3.186 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.607 -3.469 1.429 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.187 -4.496 1.408 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.619 -3.281 3.294 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.639 -4.455 4.102 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.239 -3.604 3.256 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.532 -1.988 3.906 1.00 0.00 H new ATOM 86 N LEU A 6 2.227 -6.915 3.090 1.00 0.00 N ATOM 87 CA LEU A 6 1.363 -8.129 3.076 1.00 0.00 C ATOM 88 C LEU A 6 -0.100 -7.709 2.918 1.00 0.00 C ATOM 89 O LEU A 6 -0.405 -6.548 2.731 1.00 0.00 O ATOM 90 CB LEU A 6 1.537 -8.893 4.390 1.00 0.00 C ATOM 91 CG LEU A 6 2.488 -10.071 4.172 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.918 -9.644 4.506 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.077 -11.232 5.082 1.00 0.00 C ATOM 0 H LEU A 6 2.078 -6.285 3.879 1.00 0.00 H new ATOM 0 HA LEU A 6 1.649 -8.771 2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.933 -8.230 5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.571 -9.252 4.745 1.00 0.00 H new ATOM 0 HG LEU A 6 2.439 -10.389 3.130 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.594 -10.484 4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.211 -8.817 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.969 -9.326 5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.754 -12.072 4.928 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.126 -10.913 6.123 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.058 -11.538 4.844 1.00 0.00 H new ATOM 105 N GLN A 7 -1.007 -8.644 2.989 1.00 0.00 N ATOM 106 CA GLN A 7 -2.446 -8.293 2.843 1.00 0.00 C ATOM 107 C GLN A 7 -2.923 -7.560 4.098 1.00 0.00 C ATOM 108 O GLN A 7 -2.606 -7.944 5.209 1.00 0.00 O ATOM 109 CB GLN A 7 -3.268 -9.572 2.655 1.00 0.00 C ATOM 110 CG GLN A 7 -4.756 -9.220 2.612 1.00 0.00 C ATOM 111 CD GLN A 7 -5.506 -10.042 3.660 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.529 -11.256 3.598 1.00 0.00 O ATOM 113 NE2 GLN A 7 -6.127 -9.427 4.630 1.00 0.00 N ATOM 0 H GLN A 7 -0.814 -9.634 3.142 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.575 -7.647 1.974 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.975 -10.073 1.732 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.071 -10.267 3.471 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.894 -8.156 2.802 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.160 -9.421 1.620 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.108 -8.409 4.683 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.631 -9.965 5.335 1.00 0.00 H new ATOM 122 N GLY A 8 -3.679 -6.511 3.933 1.00 0.00 N ATOM 123 CA GLY A 8 -4.174 -5.757 5.118 1.00 0.00 C ATOM 124 C GLY A 8 -2.997 -5.093 5.835 1.00 0.00 C ATOM 125 O GLY A 8 -2.668 -5.429 6.955 1.00 0.00 O ATOM 0 H GLY A 8 -3.976 -6.143 3.029 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.895 -5.002 4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.694 -6.431 5.799 1.00 0.00 H new ATOM 129 N PHE A 9 -2.358 -4.151 5.195 1.00 0.00 N ATOM 130 CA PHE A 9 -1.201 -3.465 5.839 1.00 0.00 C ATOM 131 C PHE A 9 -1.248 -1.971 5.508 1.00 0.00 C ATOM 132 O PHE A 9 -2.240 -1.466 5.018 1.00 0.00 O ATOM 133 CB PHE A 9 0.104 -4.065 5.314 1.00 0.00 C ATOM 134 CG PHE A 9 0.626 -5.079 6.304 1.00 0.00 C ATOM 135 CD1 PHE A 9 1.366 -4.658 7.414 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.366 -6.441 6.112 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.849 -5.598 8.332 1.00 0.00 C ATOM 138 CE2 PHE A 9 0.847 -7.382 7.029 1.00 0.00 C ATOM 139 CZ PHE A 9 1.589 -6.960 8.141 1.00 0.00 C ATOM 0 H PHE A 9 -2.587 -3.827 4.255 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.252 -3.600 6.919 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.064 -4.539 4.347 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.842 -3.278 5.160 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.565 -3.607 7.563 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.206 -6.766 5.256 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.422 -5.272 9.187 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.647 -8.433 6.880 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.960 -7.685 8.850 1.00 0.00 H new ATOM 149 N ASN A 10 -0.185 -1.260 5.768 1.00 0.00 N ATOM 150 CA ASN A 10 -0.174 0.199 5.465 1.00 0.00 C ATOM 151 C ASN A 10 0.360 0.421 4.050 1.00 0.00 C ATOM 152 O ASN A 10 1.502 0.126 3.753 1.00 0.00 O ATOM 153 CB ASN A 10 0.726 0.925 6.467 1.00 0.00 C ATOM 154 CG ASN A 10 0.412 0.441 7.883 1.00 0.00 C ATOM 155 OD1 ASN A 10 -0.587 -0.211 8.108 1.00 0.00 O ATOM 156 ND2 ASN A 10 1.231 0.735 8.857 1.00 0.00 N ATOM 0 H ASN A 10 0.675 -1.626 6.177 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.188 0.591 5.539 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.774 0.738 6.232 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.571 2.002 6.397 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.031 0.417 9.805 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.071 1.283 8.669 1.00 0.00 H new ATOM 163 N CYS A 11 -0.452 0.940 3.173 1.00 0.00 N ATOM 164 CA CYS A 11 0.007 1.182 1.777 1.00 0.00 C ATOM 165 C CYS A 11 0.157 2.686 1.545 1.00 0.00 C ATOM 166 O CYS A 11 -0.502 3.488 2.176 1.00 0.00 O ATOM 167 CB CYS A 11 -1.018 0.611 0.796 1.00 0.00 C ATOM 168 SG CYS A 11 -0.559 1.054 -0.895 1.00 0.00 S ATOM 0 H CYS A 11 -1.418 1.208 3.363 1.00 0.00 H new ATOM 0 HA CYS A 11 0.968 0.693 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.067 -0.473 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.011 0.998 1.027 1.00 0.00 H new ATOM 173 N VAL A 12 1.022 3.077 0.650 1.00 0.00 N ATOM 174 CA VAL A 12 1.213 4.530 0.386 1.00 0.00 C ATOM 175 C VAL A 12 0.577 4.897 -0.956 1.00 0.00 C ATOM 176 O VAL A 12 0.789 4.242 -1.956 1.00 0.00 O ATOM 177 CB VAL A 12 2.711 4.847 0.344 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.334 4.206 -0.898 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.911 6.361 0.291 1.00 0.00 C ATOM 0 H VAL A 12 1.604 2.453 0.091 1.00 0.00 H new ATOM 0 HA VAL A 12 0.739 5.107 1.180 1.00 0.00 H new ATOM 0 HB VAL A 12 3.191 4.449 1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.400 4.432 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.193 3.126 -0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.854 4.603 -1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.977 6.586 0.261 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.431 6.760 -0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.468 6.818 1.176 1.00 0.00 H new ATOM 189 N VAL A 13 -0.205 5.942 -0.985 1.00 0.00 N ATOM 190 CA VAL A 13 -0.855 6.354 -2.261 1.00 0.00 C ATOM 191 C VAL A 13 -0.104 7.546 -2.855 1.00 0.00 C ATOM 192 O VAL A 13 -0.223 7.843 -4.028 1.00 0.00 O ATOM 193 CB VAL A 13 -2.307 6.749 -1.988 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.035 5.591 -1.302 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.337 7.978 -1.074 1.00 0.00 C ATOM 0 H VAL A 13 -0.422 6.528 -0.179 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.831 5.523 -2.966 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.801 6.981 -2.931 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.069 5.875 -1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.014 4.714 -1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.540 5.358 -0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.371 8.261 -0.878 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.841 7.743 -0.132 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.820 8.806 -1.560 1.00 0.00 H new ATOM 205 N ARG A 14 0.666 8.233 -2.057 1.00 0.00 N ATOM 206 CA ARG A 14 1.422 9.404 -2.579 1.00 0.00 C ATOM 207 C ARG A 14 2.753 8.936 -3.165 1.00 0.00 C ATOM 208 O ARG A 14 3.800 9.484 -2.877 1.00 0.00 O ATOM 209 CB ARG A 14 1.684 10.394 -1.443 1.00 0.00 C ATOM 210 CG ARG A 14 2.026 11.765 -2.029 1.00 0.00 C ATOM 211 CD ARG A 14 1.749 12.849 -0.985 1.00 0.00 C ATOM 212 NE ARG A 14 0.386 13.411 -1.203 1.00 0.00 N ATOM 213 CZ ARG A 14 0.232 14.691 -1.399 1.00 0.00 C ATOM 214 NH1 ARG A 14 0.152 15.504 -0.382 1.00 0.00 N ATOM 215 NH2 ARG A 14 0.161 15.161 -2.615 1.00 0.00 N ATOM 0 H ARG A 14 0.804 8.033 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 14 0.836 9.893 -3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.805 10.470 -0.802 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.504 10.039 -0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.074 11.793 -2.329 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.433 11.948 -2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.825 12.431 0.019 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.496 13.639 -1.059 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.426 12.794 -1.199 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.210 15.139 0.569 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.032 16.505 -0.537 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.226 14.527 -3.411 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.041 16.162 -2.769 1.00 0.00 H new ATOM 229 N SER A 15 2.728 7.920 -3.986 1.00 0.00 N ATOM 230 CA SER A 15 3.993 7.417 -4.590 1.00 0.00 C ATOM 231 C SER A 15 3.974 7.666 -6.098 1.00 0.00 C ATOM 232 O SER A 15 3.357 6.938 -6.850 1.00 0.00 O ATOM 233 CB SER A 15 4.123 5.918 -4.324 1.00 0.00 C ATOM 234 OG SER A 15 5.358 5.453 -4.854 1.00 0.00 O ATOM 0 H SER A 15 1.885 7.417 -4.264 1.00 0.00 H new ATOM 0 HA SER A 15 4.840 7.941 -4.146 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.077 5.722 -3.253 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.292 5.382 -4.783 1.00 0.00 H new ATOM 0 HG SER A 15 5.446 4.492 -4.684 1.00 0.00 H new ATOM 240 N TYR A 16 4.648 8.688 -6.548 1.00 0.00 N ATOM 241 CA TYR A 16 4.671 8.984 -8.009 1.00 0.00 C ATOM 242 C TYR A 16 6.048 9.529 -8.393 1.00 0.00 C ATOM 243 O TYR A 16 6.203 10.694 -8.694 1.00 0.00 O ATOM 244 CB TYR A 16 3.601 10.026 -8.334 1.00 0.00 C ATOM 245 CG TYR A 16 3.774 11.221 -7.428 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.473 11.116 -6.066 1.00 0.00 C ATOM 247 CD2 TYR A 16 4.236 12.434 -7.952 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.634 12.223 -5.225 1.00 0.00 C ATOM 249 CE2 TYR A 16 4.398 13.543 -7.111 1.00 0.00 C ATOM 250 CZ TYR A 16 4.097 13.438 -5.748 1.00 0.00 C ATOM 251 OH TYR A 16 4.256 14.529 -4.920 1.00 0.00 O ATOM 0 H TYR A 16 5.185 9.332 -5.967 1.00 0.00 H new ATOM 0 HA TYR A 16 4.470 8.071 -8.570 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.681 10.332 -9.377 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.608 9.597 -8.203 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.116 10.180 -5.663 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.467 12.515 -9.004 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.402 12.141 -4.174 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.755 14.479 -7.514 1.00 0.00 H new ATOM 0 HH TYR A 16 4.586 15.290 -5.442 1.00 0.00 H new ATOM 261 N GLY A 17 7.050 8.692 -8.380 1.00 0.00 N ATOM 262 CA GLY A 17 8.418 9.163 -8.740 1.00 0.00 C ATOM 263 C GLY A 17 9.379 8.862 -7.590 1.00 0.00 C ATOM 264 O GLY A 17 10.563 8.678 -7.790 1.00 0.00 O ATOM 0 H GLY A 17 6.981 7.704 -8.136 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.757 8.668 -9.650 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.403 10.233 -8.945 1.00 0.00 H new ATOM 268 N LEU A 18 8.878 8.807 -6.386 1.00 0.00 N ATOM 269 CA LEU A 18 9.762 8.516 -5.224 1.00 0.00 C ATOM 270 C LEU A 18 9.682 7.023 -4.885 1.00 0.00 C ATOM 271 O LEU A 18 8.631 6.424 -4.993 1.00 0.00 O ATOM 272 CB LEU A 18 9.305 9.340 -4.019 1.00 0.00 C ATOM 273 CG LEU A 18 10.487 10.136 -3.465 1.00 0.00 C ATOM 274 CD1 LEU A 18 10.250 11.630 -3.697 1.00 0.00 C ATOM 275 CD2 LEU A 18 10.623 9.869 -1.965 1.00 0.00 C ATOM 0 H LEU A 18 7.894 8.951 -6.158 1.00 0.00 H new ATOM 0 HA LEU A 18 10.791 8.777 -5.473 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.503 10.017 -4.312 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.902 8.683 -3.248 1.00 0.00 H new ATOM 0 HG LEU A 18 11.401 9.830 -3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.093 12.198 -3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.153 11.821 -4.766 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.336 11.937 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.466 10.436 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.709 10.175 -1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.792 8.805 -1.799 1.00 0.00 H new ATOM 287 N PRO A 19 10.798 6.467 -4.487 1.00 0.00 N ATOM 288 CA PRO A 19 10.889 5.043 -4.125 1.00 0.00 C ATOM 289 C PRO A 19 10.328 4.812 -2.719 1.00 0.00 C ATOM 290 O PRO A 19 10.726 5.457 -1.768 1.00 0.00 O ATOM 291 CB PRO A 19 12.391 4.755 -4.167 1.00 0.00 C ATOM 292 CG PRO A 19 13.101 6.119 -3.986 1.00 0.00 C ATOM 293 CD PRO A 19 12.072 7.204 -4.359 1.00 0.00 C ATOM 0 HA PRO A 19 10.318 4.395 -4.790 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.676 4.061 -3.377 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.672 4.293 -5.114 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.442 6.245 -2.958 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.982 6.185 -4.624 1.00 0.00 H new ATOM 0 HD2 PRO A 19 12.010 7.975 -3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.339 7.703 -5.291 1.00 0.00 H new ATOM 301 N THR A 20 9.411 3.895 -2.580 1.00 0.00 N ATOM 302 CA THR A 20 8.829 3.621 -1.237 1.00 0.00 C ATOM 303 C THR A 20 8.604 2.118 -1.080 1.00 0.00 C ATOM 304 O THR A 20 9.329 1.313 -1.632 1.00 0.00 O ATOM 305 CB THR A 20 7.491 4.355 -1.101 1.00 0.00 C ATOM 306 OG1 THR A 20 7.520 5.537 -1.891 1.00 0.00 O ATOM 307 CG2 THR A 20 7.254 4.723 0.364 1.00 0.00 C ATOM 0 H THR A 20 9.040 3.324 -3.339 1.00 0.00 H new ATOM 0 HA THR A 20 9.514 3.970 -0.464 1.00 0.00 H new ATOM 0 HB THR A 20 6.684 3.707 -1.444 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.665 6.008 -1.807 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.302 5.245 0.459 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.232 3.816 0.968 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.059 5.371 0.711 1.00 0.00 H new ATOM 315 N ILE A 21 7.606 1.728 -0.336 1.00 0.00 N ATOM 316 CA ILE A 21 7.340 0.275 -0.150 1.00 0.00 C ATOM 317 C ILE A 21 5.893 -0.032 -0.548 1.00 0.00 C ATOM 318 O ILE A 21 5.018 -0.080 0.295 1.00 0.00 O ATOM 319 CB ILE A 21 7.560 -0.101 1.314 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.049 0.016 1.652 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.098 -1.541 1.547 1.00 0.00 C ATOM 322 CD1 ILE A 21 9.837 -1.016 0.843 1.00 0.00 C ATOM 0 H ILE A 21 6.964 2.353 0.151 1.00 0.00 H new ATOM 0 HA ILE A 21 8.019 -0.303 -0.777 1.00 0.00 H new ATOM 0 HB ILE A 21 6.987 0.572 1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.406 1.021 1.427 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.205 -0.146 2.719 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.255 -1.809 2.592 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.038 -1.627 1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.671 -2.215 0.910 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.897 -0.934 1.083 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.486 -2.018 1.091 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.690 -0.833 -0.221 1.00 0.00 H new ATOM 334 N PRO A 22 5.688 -0.234 -1.824 1.00 0.00 N ATOM 335 CA PRO A 22 4.358 -0.542 -2.376 1.00 0.00 C ATOM 336 C PRO A 22 4.000 -2.010 -2.123 1.00 0.00 C ATOM 337 O PRO A 22 4.863 -2.848 -1.947 1.00 0.00 O ATOM 338 CB PRO A 22 4.518 -0.269 -3.874 1.00 0.00 C ATOM 339 CG PRO A 22 6.034 -0.377 -4.174 1.00 0.00 C ATOM 340 CD PRO A 22 6.764 -0.174 -2.834 1.00 0.00 C ATOM 0 HA PRO A 22 3.560 0.047 -1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.952 -0.990 -4.464 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.140 0.720 -4.132 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.276 -1.349 -4.603 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.340 0.377 -4.900 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.512 -0.949 -2.666 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.285 0.783 -2.805 1.00 0.00 H new ATOM 348 N CYS A 23 2.737 -2.328 -2.104 1.00 0.00 N ATOM 349 CA CYS A 23 2.328 -3.739 -1.863 1.00 0.00 C ATOM 350 C CYS A 23 2.853 -4.622 -2.998 1.00 0.00 C ATOM 351 O CYS A 23 3.260 -4.137 -4.035 1.00 0.00 O ATOM 352 CB CYS A 23 0.802 -3.827 -1.810 1.00 0.00 C ATOM 353 SG CYS A 23 0.177 -2.692 -0.544 1.00 0.00 S ATOM 0 H CYS A 23 1.969 -1.671 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 23 2.743 -4.081 -0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.378 -3.574 -2.782 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.493 -4.848 -1.583 1.00 0.00 H new ATOM 358 N CYS A 24 2.855 -5.913 -2.808 1.00 0.00 N ATOM 359 CA CYS A 24 3.357 -6.824 -3.875 1.00 0.00 C ATOM 360 C CYS A 24 2.494 -6.673 -5.131 1.00 0.00 C ATOM 361 O CYS A 24 1.457 -6.043 -5.113 1.00 0.00 O ATOM 362 CB CYS A 24 3.290 -8.271 -3.384 1.00 0.00 C ATOM 363 SG CYS A 24 4.821 -8.679 -2.505 1.00 0.00 S ATOM 0 H CYS A 24 2.530 -6.376 -1.959 1.00 0.00 H new ATOM 0 HA CYS A 24 4.389 -6.566 -4.112 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.432 -8.404 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.151 -8.947 -4.228 1.00 0.00 H new ATOM 368 N ARG A 25 2.920 -7.250 -6.222 1.00 0.00 N ATOM 369 CA ARG A 25 2.128 -7.145 -7.480 1.00 0.00 C ATOM 370 C ARG A 25 0.805 -7.893 -7.316 1.00 0.00 C ATOM 371 O ARG A 25 0.778 -9.062 -6.982 1.00 0.00 O ATOM 372 CB ARG A 25 2.925 -7.759 -8.632 1.00 0.00 C ATOM 373 CG ARG A 25 2.073 -7.764 -9.903 1.00 0.00 C ATOM 374 CD ARG A 25 2.537 -8.892 -10.827 1.00 0.00 C ATOM 375 NE ARG A 25 1.710 -8.890 -12.065 1.00 0.00 N ATOM 376 CZ ARG A 25 1.406 -7.762 -12.644 1.00 0.00 C ATOM 377 NH1 ARG A 25 2.254 -7.195 -13.458 1.00 0.00 N ATOM 378 NH2 ARG A 25 0.252 -7.200 -12.408 1.00 0.00 N ATOM 0 H ARG A 25 3.782 -7.790 -6.296 1.00 0.00 H new ATOM 0 HA ARG A 25 1.924 -6.096 -7.696 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.840 -7.190 -8.798 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.224 -8.776 -8.379 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.022 -7.898 -9.648 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.157 -6.804 -10.413 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.589 -8.760 -11.079 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.449 -9.852 -10.319 1.00 0.00 H new ATOM 0 HE ARG A 25 1.381 -9.771 -12.460 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.156 -7.634 -13.642 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.015 -6.313 -13.910 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.410 -7.643 -11.771 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.013 -6.318 -12.860 1.00 0.00 H new ATOM 392 N GLY A 26 -0.294 -7.229 -7.546 1.00 0.00 N ATOM 393 CA GLY A 26 -1.616 -7.906 -7.400 1.00 0.00 C ATOM 394 C GLY A 26 -2.336 -7.361 -6.164 1.00 0.00 C ATOM 395 O GLY A 26 -3.451 -7.740 -5.869 1.00 0.00 O ATOM 0 H GLY A 26 -0.335 -6.250 -7.828 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.222 -7.739 -8.290 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.477 -8.983 -7.307 1.00 0.00 H new ATOM 399 N LEU A 27 -1.709 -6.474 -5.441 1.00 0.00 N ATOM 400 CA LEU A 27 -2.361 -5.910 -4.225 1.00 0.00 C ATOM 401 C LEU A 27 -2.909 -4.517 -4.540 1.00 0.00 C ATOM 402 O LEU A 27 -2.402 -3.817 -5.395 1.00 0.00 O ATOM 403 CB LEU A 27 -1.334 -5.809 -3.095 1.00 0.00 C ATOM 404 CG LEU A 27 -1.394 -7.074 -2.238 1.00 0.00 C ATOM 405 CD1 LEU A 27 0.028 -7.545 -1.928 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.122 -6.768 -0.928 1.00 0.00 C ATOM 0 H LEU A 27 -0.775 -6.116 -5.639 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.178 -6.562 -3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.333 -5.684 -3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.537 -4.931 -2.482 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.929 -7.855 -2.779 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.012 -8.447 -1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.551 -7.761 -2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.560 -6.763 -1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.165 -7.669 -0.317 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.586 -5.988 -0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.135 -6.428 -1.145 1.00 0.00 H new ATOM 418 N THR A 28 -3.940 -4.105 -3.853 1.00 0.00 N ATOM 419 CA THR A 28 -4.519 -2.758 -4.110 1.00 0.00 C ATOM 420 C THR A 28 -4.820 -2.072 -2.777 1.00 0.00 C ATOM 421 O THR A 28 -5.320 -2.683 -1.853 1.00 0.00 O ATOM 422 CB THR A 28 -5.816 -2.903 -4.910 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.081 -4.280 -5.133 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.676 -2.185 -6.251 1.00 0.00 C ATOM 0 H THR A 28 -4.406 -4.645 -3.124 1.00 0.00 H new ATOM 0 HA THR A 28 -3.807 -2.159 -4.677 1.00 0.00 H new ATOM 0 HB THR A 28 -6.639 -2.460 -4.349 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.423 -4.404 -6.043 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.601 -2.290 -6.818 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.474 -1.128 -6.078 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.853 -2.624 -6.815 1.00 0.00 H new ATOM 432 N CYS A 29 -4.518 -0.809 -2.663 1.00 0.00 N ATOM 433 CA CYS A 29 -4.788 -0.093 -1.384 1.00 0.00 C ATOM 434 C CYS A 29 -5.572 1.189 -1.662 1.00 0.00 C ATOM 435 O CYS A 29 -5.315 1.890 -2.621 1.00 0.00 O ATOM 436 CB CYS A 29 -3.463 0.257 -0.703 1.00 0.00 C ATOM 437 SG CYS A 29 -2.250 0.752 -1.954 1.00 0.00 S ATOM 0 H CYS A 29 -4.097 -0.242 -3.399 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.375 -0.738 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.613 1.065 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.093 -0.601 -0.142 1.00 0.00 H new ATOM 442 N ARG A 30 -6.525 1.504 -0.828 1.00 0.00 N ATOM 443 CA ARG A 30 -7.326 2.742 -1.038 1.00 0.00 C ATOM 444 C ARG A 30 -7.321 3.572 0.247 1.00 0.00 C ATOM 445 O ARG A 30 -7.367 3.043 1.339 1.00 0.00 O ATOM 446 CB ARG A 30 -8.764 2.365 -1.400 1.00 0.00 C ATOM 447 CG ARG A 30 -9.119 2.957 -2.766 1.00 0.00 C ATOM 448 CD ARG A 30 -9.904 1.926 -3.582 1.00 0.00 C ATOM 449 NE ARG A 30 -10.930 1.280 -2.715 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.871 0.553 -3.252 1.00 0.00 C ATOM 451 NH1 ARG A 30 -12.866 1.126 -3.872 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.819 -0.749 -3.167 1.00 0.00 N ATOM 0 H ARG A 30 -6.784 0.955 -0.008 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.891 3.325 -1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.872 1.281 -1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.451 2.738 -0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.712 3.863 -2.639 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.211 3.242 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.384 2.410 -4.433 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.226 1.173 -3.984 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.897 1.406 -1.703 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.909 2.143 -3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.601 0.557 -4.292 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.043 -1.198 -2.681 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.555 -1.317 -3.587 1.00 0.00 H new ATOM 466 N SER A 31 -7.260 4.872 0.127 1.00 0.00 N ATOM 467 CA SER A 31 -7.250 5.734 1.345 1.00 0.00 C ATOM 468 C SER A 31 -8.298 5.234 2.339 1.00 0.00 C ATOM 469 O SER A 31 -9.252 4.574 1.974 1.00 0.00 O ATOM 470 CB SER A 31 -7.570 7.175 0.949 1.00 0.00 C ATOM 471 OG SER A 31 -6.745 8.061 1.695 1.00 0.00 O ATOM 0 H SER A 31 -7.217 5.373 -0.760 1.00 0.00 H new ATOM 0 HA SER A 31 -6.265 5.692 1.809 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.403 7.317 -0.119 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.621 7.392 1.139 1.00 0.00 H new ATOM 0 HG SER A 31 -5.803 7.855 1.522 1.00 0.00 H new ATOM 477 N TYR A 32 -8.131 5.543 3.597 1.00 0.00 N ATOM 478 CA TYR A 32 -9.115 5.086 4.618 1.00 0.00 C ATOM 479 C TYR A 32 -10.488 5.686 4.307 1.00 0.00 C ATOM 480 O TYR A 32 -11.507 5.037 4.445 1.00 0.00 O ATOM 481 CB TYR A 32 -8.665 5.541 6.006 1.00 0.00 C ATOM 482 CG TYR A 32 -7.429 4.778 6.414 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.342 3.402 6.167 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.370 5.444 7.040 1.00 0.00 C ATOM 485 CE1 TYR A 32 -6.196 2.694 6.547 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.223 4.737 7.420 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.136 3.362 7.175 1.00 0.00 C ATOM 488 OH TYR A 32 -4.005 2.665 7.548 1.00 0.00 O ATOM 0 H TYR A 32 -7.353 6.093 3.961 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.178 3.998 4.597 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.458 6.611 5.999 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.462 5.375 6.730 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.159 2.887 5.683 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.437 6.505 7.230 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.129 1.633 6.356 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.406 5.253 7.902 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.568 2.300 6.750 1.00 0.00 H new ATOM 498 N PHE A 33 -10.525 6.919 3.882 1.00 0.00 N ATOM 499 CA PHE A 33 -11.832 7.557 3.559 1.00 0.00 C ATOM 500 C PHE A 33 -11.624 9.044 3.259 1.00 0.00 C ATOM 501 O PHE A 33 -12.036 9.520 2.218 1.00 0.00 O ATOM 502 CB PHE A 33 -12.792 7.395 4.741 1.00 0.00 C ATOM 503 CG PHE A 33 -14.104 6.828 4.252 1.00 0.00 C ATOM 504 CD1 PHE A 33 -14.110 5.758 3.349 1.00 0.00 C ATOM 505 CD2 PHE A 33 -15.312 7.373 4.701 1.00 0.00 C ATOM 506 CE1 PHE A 33 -15.327 5.233 2.897 1.00 0.00 C ATOM 507 CE2 PHE A 33 -16.528 6.848 4.249 1.00 0.00 C ATOM 508 CZ PHE A 33 -16.536 5.777 3.347 1.00 0.00 C ATOM 0 H PHE A 33 -9.707 7.512 3.745 1.00 0.00 H new ATOM 0 HA PHE A 33 -12.260 7.073 2.681 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.355 6.734 5.490 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.957 8.358 5.223 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.178 5.338 3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -15.306 8.199 5.397 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -15.333 4.408 2.201 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -17.460 7.269 4.596 1.00 0.00 H new ATOM 0 HZ PHE A 33 -17.474 5.371 2.999 1.00 0.00 H new ATOM 518 N PRO A 34 -10.998 9.741 4.176 1.00 0.00 N ATOM 519 CA PRO A 34 -10.726 11.181 4.029 1.00 0.00 C ATOM 520 C PRO A 34 -9.475 11.408 3.176 1.00 0.00 C ATOM 521 O PRO A 34 -8.566 12.112 3.570 1.00 0.00 O ATOM 522 CB PRO A 34 -10.478 11.645 5.464 1.00 0.00 C ATOM 523 CG PRO A 34 -10.045 10.390 6.260 1.00 0.00 C ATOM 524 CD PRO A 34 -10.512 9.164 5.448 1.00 0.00 C ATOM 0 HA PRO A 34 -11.537 11.718 3.537 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.704 12.412 5.496 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.379 12.084 5.891 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.964 10.374 6.398 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -10.493 10.389 7.254 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.696 8.461 5.281 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.301 8.619 5.966 1.00 0.00 H new ATOM 532 N GLY A 35 -9.419 10.818 2.013 1.00 0.00 N ATOM 533 CA GLY A 35 -8.224 10.999 1.140 1.00 0.00 C ATOM 534 C GLY A 35 -6.956 10.918 1.993 1.00 0.00 C ATOM 535 O GLY A 35 -5.964 11.563 1.713 1.00 0.00 O ATOM 0 H GLY A 35 -10.149 10.218 1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.205 10.231 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.273 11.962 0.632 1.00 0.00 H new ATOM 539 N SER A 36 -6.984 10.134 3.035 1.00 0.00 N ATOM 540 CA SER A 36 -5.788 10.014 3.917 1.00 0.00 C ATOM 541 C SER A 36 -4.553 9.689 3.074 1.00 0.00 C ATOM 542 O SER A 36 -4.634 9.000 2.077 1.00 0.00 O ATOM 543 CB SER A 36 -6.015 8.893 4.934 1.00 0.00 C ATOM 544 OG SER A 36 -5.090 9.036 6.004 1.00 0.00 O ATOM 0 H SER A 36 -7.786 9.569 3.315 1.00 0.00 H new ATOM 0 HA SER A 36 -5.631 10.958 4.439 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.036 8.931 5.313 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.889 7.922 4.456 1.00 0.00 H new ATOM 0 HG SER A 36 -5.234 8.321 6.658 1.00 0.00 H new ATOM 550 N THR A 37 -3.409 10.179 3.469 1.00 0.00 N ATOM 551 CA THR A 37 -2.170 9.895 2.695 1.00 0.00 C ATOM 552 C THR A 37 -1.844 8.403 2.797 1.00 0.00 C ATOM 553 O THR A 37 -1.325 7.806 1.875 1.00 0.00 O ATOM 554 CB THR A 37 -1.009 10.712 3.269 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.305 12.097 3.154 1.00 0.00 O ATOM 556 CG2 THR A 37 0.272 10.396 2.496 1.00 0.00 C ATOM 0 H THR A 37 -3.280 10.764 4.295 1.00 0.00 H new ATOM 0 HA THR A 37 -2.321 10.167 1.650 1.00 0.00 H new ATOM 0 HB THR A 37 -0.868 10.456 4.319 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.564 12.622 3.522 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.097 10.978 2.906 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.498 9.333 2.585 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.135 10.651 1.445 1.00 0.00 H new ATOM 564 N TYR A 38 -2.151 7.800 3.911 1.00 0.00 N ATOM 565 CA TYR A 38 -1.871 6.346 4.079 1.00 0.00 C ATOM 566 C TYR A 38 -3.198 5.588 4.162 1.00 0.00 C ATOM 567 O TYR A 38 -4.040 5.882 4.985 1.00 0.00 O ATOM 568 CB TYR A 38 -1.075 6.129 5.366 1.00 0.00 C ATOM 569 CG TYR A 38 0.339 5.719 5.025 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.945 6.198 3.856 1.00 0.00 C ATOM 571 CD2 TYR A 38 1.044 4.861 5.876 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.255 5.820 3.541 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.355 4.482 5.561 1.00 0.00 C ATOM 574 CZ TYR A 38 2.961 4.961 4.393 1.00 0.00 C ATOM 575 OH TYR A 38 4.253 4.589 4.082 1.00 0.00 O ATOM 0 H TYR A 38 -2.585 8.253 4.715 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.293 5.980 3.231 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.066 7.044 5.959 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.551 5.360 5.974 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.401 6.859 3.198 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.577 4.491 6.777 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.722 6.191 2.641 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.899 3.820 6.219 1.00 0.00 H new ATOM 0 HH TYR A 38 4.598 3.991 4.778 1.00 0.00 H new ATOM 585 N GLY A 39 -3.392 4.617 3.311 1.00 0.00 N ATOM 586 CA GLY A 39 -4.671 3.850 3.343 1.00 0.00 C ATOM 587 C GLY A 39 -4.400 2.410 3.780 1.00 0.00 C ATOM 588 O GLY A 39 -3.451 2.132 4.485 1.00 0.00 O ATOM 0 H GLY A 39 -2.724 4.323 2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.372 4.323 4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.136 3.859 2.357 1.00 0.00 H new ATOM 592 N ARG A 40 -5.230 1.492 3.369 1.00 0.00 N ATOM 593 CA ARG A 40 -5.029 0.071 3.759 1.00 0.00 C ATOM 594 C ARG A 40 -4.866 -0.784 2.501 1.00 0.00 C ATOM 595 O ARG A 40 -5.551 -0.589 1.515 1.00 0.00 O ATOM 596 CB ARG A 40 -6.247 -0.414 4.549 1.00 0.00 C ATOM 597 CG ARG A 40 -5.795 -1.354 5.670 1.00 0.00 C ATOM 598 CD ARG A 40 -7.021 -1.855 6.435 1.00 0.00 C ATOM 599 NE ARG A 40 -6.624 -2.239 7.819 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.109 -3.325 8.359 1.00 0.00 C ATOM 601 NH1 ARG A 40 -7.119 -4.441 7.683 1.00 0.00 N ATOM 602 NH2 ARG A 40 -7.586 -3.295 9.574 1.00 0.00 N ATOM 0 H ARG A 40 -6.042 1.667 2.777 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.135 -0.016 4.376 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.782 0.437 4.969 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.940 -0.931 3.886 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.243 -2.196 5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.118 -0.833 6.347 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.785 -1.078 6.467 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.459 -2.711 5.921 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.974 -1.654 8.344 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.748 -4.465 6.733 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.498 -5.289 8.104 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.580 -2.423 10.103 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.964 -4.144 9.994 1.00 0.00 H new ATOM 616 N CYS A 41 -3.968 -1.731 2.523 1.00 0.00 N ATOM 617 CA CYS A 41 -3.766 -2.593 1.325 1.00 0.00 C ATOM 618 C CYS A 41 -4.596 -3.870 1.475 1.00 0.00 C ATOM 619 O CYS A 41 -4.923 -4.284 2.567 1.00 0.00 O ATOM 620 CB CYS A 41 -2.285 -2.956 1.198 1.00 0.00 C ATOM 621 SG CYS A 41 -1.821 -2.993 -0.552 1.00 0.00 S ATOM 0 H CYS A 41 -3.366 -1.945 3.318 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.082 -2.055 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.674 -2.228 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.097 -3.927 1.656 1.00 0.00 H new ATOM 626 N GLN A 42 -4.939 -4.497 0.383 1.00 0.00 N ATOM 627 CA GLN A 42 -5.749 -5.744 0.465 1.00 0.00 C ATOM 628 C GLN A 42 -5.386 -6.667 -0.700 1.00 0.00 C ATOM 629 O GLN A 42 -4.661 -6.293 -1.598 1.00 0.00 O ATOM 630 CB GLN A 42 -7.236 -5.391 0.386 1.00 0.00 C ATOM 631 CG GLN A 42 -7.640 -4.581 1.621 1.00 0.00 C ATOM 632 CD GLN A 42 -9.013 -3.949 1.391 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.203 -2.775 1.641 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.984 -4.682 0.922 1.00 0.00 N ATOM 0 H GLN A 42 -4.693 -4.200 -0.561 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.542 -6.249 1.408 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.436 -4.817 -0.519 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.833 -6.301 0.325 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.668 -5.226 2.499 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.900 -3.806 1.818 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.824 -5.667 0.712 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.904 -4.270 0.765 1.00 0.00 H new ATOM 643 N ARG A 43 -5.890 -7.870 -0.693 1.00 0.00 N ATOM 644 CA ARG A 43 -5.576 -8.816 -1.801 1.00 0.00 C ATOM 645 C ARG A 43 -6.630 -8.675 -2.900 1.00 0.00 C ATOM 646 O ARG A 43 -7.008 -9.638 -3.539 1.00 0.00 O ATOM 647 CB ARG A 43 -5.585 -10.250 -1.266 1.00 0.00 C ATOM 648 CG ARG A 43 -4.145 -10.744 -1.108 1.00 0.00 C ATOM 649 CD ARG A 43 -3.818 -11.730 -2.230 1.00 0.00 C ATOM 650 NE ARG A 43 -2.939 -12.811 -1.703 1.00 0.00 N ATOM 651 CZ ARG A 43 -2.487 -13.736 -2.507 1.00 0.00 C ATOM 652 NH1 ARG A 43 -2.582 -13.578 -3.800 1.00 0.00 N ATOM 653 NH2 ARG A 43 -1.941 -14.815 -2.017 1.00 0.00 N ATOM 0 H ARG A 43 -6.506 -8.239 0.032 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.591 -8.588 -2.208 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.101 -10.289 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.131 -10.901 -1.949 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.455 -9.901 -1.138 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.019 -11.225 -0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.737 -12.158 -2.632 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.322 -11.212 -3.051 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.690 -12.829 -0.714 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.009 -12.733 -4.181 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.230 -14.299 -4.429 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.867 -14.936 -1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.588 -15.538 -2.644 1.00 0.00 H new ATOM 667 N TYR A 44 -7.106 -7.482 -3.126 1.00 0.00 N ATOM 668 CA TYR A 44 -8.137 -7.275 -4.183 1.00 0.00 C ATOM 669 C TYR A 44 -7.454 -6.844 -5.482 1.00 0.00 C ATOM 670 O TYR A 44 -6.239 -6.935 -5.549 1.00 0.00 O ATOM 671 CB TYR A 44 -9.115 -6.189 -3.735 1.00 0.00 C ATOM 672 CG TYR A 44 -10.486 -6.476 -4.299 1.00 0.00 C ATOM 673 CD1 TYR A 44 -11.217 -7.578 -3.837 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.028 -5.639 -5.282 1.00 0.00 C ATOM 675 CE1 TYR A 44 -12.489 -7.843 -4.359 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.301 -5.903 -5.803 1.00 0.00 C ATOM 677 CZ TYR A 44 -13.030 -7.005 -5.342 1.00 0.00 C ATOM 678 OH TYR A 44 -14.285 -7.267 -5.855 1.00 0.00 O ATOM 679 OXT TYR A 44 -8.158 -6.430 -6.390 1.00 0.00 O ATOM 0 H TYR A 44 -6.825 -6.640 -2.624 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.680 -8.205 -4.350 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -9.159 -6.152 -2.647 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.769 -5.212 -4.073 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.800 -8.223 -3.078 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -10.464 -4.790 -5.639 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -13.053 -8.693 -4.004 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -12.720 -5.257 -6.560 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.512 -6.590 -6.526 1.00 0.00 H new