USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 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 8 THR OG1 : rot 180:sc=-0.00537 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot -170:sc= -0.809 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.459 K(o=-0.46,f=-3!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -121:sc= 0.872 USER MOD Single : A 21 ASN : amide:sc= -1.23 K(o=-1.2,f=-3.9!) USER MOD Single : B 24 ASN : amide:sc= -0.216 K(o=-0.22,f=-0.72) USER MOD Single : B 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 26 HIS : no HD1:sc= -5.85! C(o=-5.8!,f=-11!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 47 TYR OH : rot -30:sc= -0.883 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.113 7.614 3.426 1.00 0.00 N ATOM 2 CA GLY A 1 -5.896 7.502 4.346 1.00 0.00 C ATOM 3 C GLY A 1 -4.643 6.880 3.832 1.00 0.00 C ATOM 4 O GLY A 1 -3.574 7.074 4.376 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.895 8.069 3.939 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.867 8.185 2.593 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.406 6.664 3.120 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.647 8.508 4.682 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.203 6.938 5.227 1.00 0.00 H new ATOM 10 N ILE A 2 -4.737 6.117 2.778 1.00 0.00 N ATOM 11 CA ILE A 2 -3.519 5.467 2.222 1.00 0.00 C ATOM 12 C ILE A 2 -3.059 6.220 0.970 1.00 0.00 C ATOM 13 O ILE A 2 -1.960 6.030 0.489 1.00 0.00 O ATOM 14 CB ILE A 2 -3.830 4.015 1.869 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.599 3.378 1.227 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.004 3.959 0.892 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.922 1.941 0.829 1.00 0.00 C ATOM 0 H ILE A 2 -5.604 5.916 2.279 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.723 5.492 2.966 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.094 3.470 2.775 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.295 3.950 0.351 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.762 3.394 1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.221 2.920 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.882 4.414 1.351 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.747 4.503 -0.017 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.045 1.484 0.371 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.205 1.373 1.715 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.747 1.937 0.117 1.00 0.00 H new ATOM 29 N VAL A 3 -3.887 7.083 0.444 1.00 0.00 N ATOM 30 CA VAL A 3 -3.488 7.852 -0.769 1.00 0.00 C ATOM 31 C VAL A 3 -3.027 9.245 -0.350 1.00 0.00 C ATOM 32 O VAL A 3 -2.196 9.859 -0.985 1.00 0.00 O ATOM 33 CB VAL A 3 -4.684 7.994 -1.710 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.295 6.623 -1.975 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.733 8.901 -1.064 1.00 0.00 C ATOM 0 H VAL A 3 -4.820 7.288 0.801 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.682 7.324 -1.278 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.352 8.430 -2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.147 6.728 -2.646 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.549 5.975 -2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.626 6.184 -1.034 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.587 9.004 -1.733 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.061 8.463 -0.121 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.299 9.883 -0.876 1.00 0.00 H new ATOM 45 N GLU A 4 -3.575 9.752 0.709 1.00 0.00 N ATOM 46 CA GLU A 4 -3.191 11.113 1.172 1.00 0.00 C ATOM 47 C GLU A 4 -1.907 11.040 1.999 1.00 0.00 C ATOM 48 O GLU A 4 -1.362 12.047 2.407 1.00 0.00 O ATOM 49 CB GLU A 4 -4.322 11.682 2.026 1.00 0.00 C ATOM 50 CG GLU A 4 -5.666 11.282 1.413 1.00 0.00 C ATOM 51 CD GLU A 4 -6.793 12.028 2.128 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.071 13.152 1.743 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.359 11.463 3.050 1.00 0.00 O ATOM 0 H GLU A 4 -4.277 9.283 1.281 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.017 11.757 0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.248 11.306 3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.242 12.768 2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.677 11.517 0.349 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.813 10.206 1.503 1.00 0.00 H new ATOM 60 N GLN A 5 -1.418 9.859 2.254 1.00 0.00 N ATOM 61 CA GLN A 5 -0.171 9.733 3.060 1.00 0.00 C ATOM 62 C GLN A 5 1.007 9.367 2.150 1.00 0.00 C ATOM 63 O GLN A 5 2.126 9.783 2.374 1.00 0.00 O ATOM 64 CB GLN A 5 -0.359 8.641 4.117 1.00 0.00 C ATOM 65 CG GLN A 5 -1.141 9.209 5.304 1.00 0.00 C ATOM 66 CD GLN A 5 -0.196 9.411 6.490 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.150 10.527 6.823 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.241 8.371 7.146 1.00 0.00 N ATOM 0 H GLN A 5 -1.826 8.978 1.941 1.00 0.00 H new ATOM 0 HA GLN A 5 0.039 10.685 3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.893 7.793 3.688 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.611 8.271 4.450 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.603 10.157 5.028 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.948 8.530 5.580 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.049 7.434 6.867 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.872 8.496 7.937 1.00 0.00 H new ATOM 77 N CYS A 6 0.771 8.582 1.133 1.00 0.00 N ATOM 78 CA CYS A 6 1.887 8.183 0.225 1.00 0.00 C ATOM 79 C CYS A 6 1.791 8.940 -1.105 1.00 0.00 C ATOM 80 O CYS A 6 2.787 9.206 -1.748 1.00 0.00 O ATOM 81 CB CYS A 6 1.801 6.680 -0.037 1.00 0.00 C ATOM 82 SG CYS A 6 1.945 5.799 1.536 1.00 0.00 S ATOM 0 H CYS A 6 -0.144 8.200 0.892 1.00 0.00 H new ATOM 0 HA CYS A 6 2.838 8.427 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.855 6.436 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.595 6.370 -0.716 1.00 0.00 H new ATOM 87 N CYS A 7 0.604 9.281 -1.527 1.00 0.00 N ATOM 88 CA CYS A 7 0.456 10.010 -2.821 1.00 0.00 C ATOM 89 C CYS A 7 0.964 11.445 -2.669 1.00 0.00 C ATOM 90 O CYS A 7 1.053 12.186 -3.627 1.00 0.00 O ATOM 91 CB CYS A 7 -1.016 10.038 -3.223 1.00 0.00 C ATOM 92 SG CYS A 7 -1.160 10.265 -5.010 1.00 0.00 S ATOM 0 H CYS A 7 -0.268 9.088 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 7 1.038 9.499 -3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.501 9.108 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.529 10.846 -2.702 1.00 0.00 H new ATOM 97 N THR A 8 1.298 11.843 -1.473 1.00 0.00 N ATOM 98 CA THR A 8 1.807 13.231 -1.264 1.00 0.00 C ATOM 99 C THR A 8 3.221 13.156 -0.684 1.00 0.00 C ATOM 100 O THR A 8 3.954 14.125 -0.670 1.00 0.00 O ATOM 101 CB THR A 8 0.887 14.005 -0.303 1.00 0.00 C ATOM 102 OG1 THR A 8 1.669 14.621 0.711 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.128 13.057 0.346 1.00 0.00 C ATOM 0 H THR A 8 1.241 11.270 -0.631 1.00 0.00 H new ATOM 0 HA THR A 8 1.823 13.757 -2.219 1.00 0.00 H new ATOM 0 HB THR A 8 0.350 14.765 -0.870 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.083 15.115 1.321 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.771 13.620 1.023 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.737 12.590 -0.428 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.401 12.286 0.906 1.00 0.00 H new ATOM 111 N SER A 9 3.610 12.003 -0.214 1.00 0.00 N ATOM 112 CA SER A 9 4.974 11.846 0.357 1.00 0.00 C ATOM 113 C SER A 9 5.567 10.529 -0.145 1.00 0.00 C ATOM 114 O SER A 9 5.063 9.927 -1.073 1.00 0.00 O ATOM 115 CB SER A 9 4.891 11.825 1.883 1.00 0.00 C ATOM 116 OG SER A 9 4.405 13.079 2.344 1.00 0.00 O ATOM 0 H SER A 9 3.037 11.159 -0.202 1.00 0.00 H new ATOM 0 HA SER A 9 5.606 12.679 0.047 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.230 11.023 2.212 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.874 11.624 2.309 1.00 0.00 H new ATOM 0 HG SER A 9 4.349 13.068 3.322 1.00 0.00 H new ATOM 122 N ILE A 10 6.626 10.072 0.457 1.00 0.00 N ATOM 123 CA ILE A 10 7.236 8.792 0.004 1.00 0.00 C ATOM 124 C ILE A 10 7.250 7.794 1.162 1.00 0.00 C ATOM 125 O ILE A 10 8.173 7.754 1.950 1.00 0.00 O ATOM 126 CB ILE A 10 8.665 9.049 -0.471 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.737 10.415 -1.158 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.070 7.961 -1.464 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.720 10.468 -2.300 1.00 0.00 C ATOM 0 H ILE A 10 7.095 10.526 1.240 1.00 0.00 H new ATOM 0 HA ILE A 10 6.650 8.381 -0.818 1.00 0.00 H new ATOM 0 HB ILE A 10 9.341 9.036 0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.532 11.207 -0.438 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.742 10.587 -1.544 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.089 8.141 -1.805 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.017 6.987 -0.978 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.393 7.978 -2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.772 11.441 -2.789 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.945 9.686 -3.025 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.717 10.315 -1.901 1.00 0.00 H new ATOM 141 N CYS A 11 6.231 6.986 1.268 1.00 0.00 N ATOM 142 CA CYS A 11 6.182 5.987 2.372 1.00 0.00 C ATOM 143 C CYS A 11 7.206 4.882 2.106 1.00 0.00 C ATOM 144 O CYS A 11 7.797 4.810 1.047 1.00 0.00 O ATOM 145 CB CYS A 11 4.785 5.366 2.440 1.00 0.00 C ATOM 146 SG CYS A 11 3.531 6.668 2.436 1.00 0.00 S ATOM 0 H CYS A 11 5.430 6.975 0.637 1.00 0.00 H new ATOM 0 HA CYS A 11 6.410 6.483 3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.632 4.700 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.690 4.761 3.342 1.00 0.00 H new ATOM 151 N SER A 12 7.412 4.013 3.058 1.00 0.00 N ATOM 152 CA SER A 12 8.387 2.904 2.863 1.00 0.00 C ATOM 153 C SER A 12 7.636 1.572 2.906 1.00 0.00 C ATOM 154 O SER A 12 6.595 1.463 3.522 1.00 0.00 O ATOM 155 CB SER A 12 9.428 2.939 3.983 1.00 0.00 C ATOM 156 OG SER A 12 8.869 2.371 5.161 1.00 0.00 O ATOM 0 H SER A 12 6.945 4.024 3.965 1.00 0.00 H new ATOM 0 HA SER A 12 8.888 3.015 1.902 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.318 2.385 3.685 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.740 3.966 4.173 1.00 0.00 H new ATOM 0 HG SER A 12 9.469 2.533 5.919 1.00 0.00 H new ATOM 162 N LEU A 13 8.148 0.557 2.260 1.00 0.00 N ATOM 163 CA LEU A 13 7.446 -0.758 2.277 1.00 0.00 C ATOM 164 C LEU A 13 6.987 -1.061 3.703 1.00 0.00 C ATOM 165 O LEU A 13 5.990 -1.722 3.918 1.00 0.00 O ATOM 166 CB LEU A 13 8.392 -1.860 1.798 1.00 0.00 C ATOM 167 CG LEU A 13 7.607 -2.880 0.970 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.590 -2.445 -0.496 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.275 -4.252 1.087 1.00 0.00 C ATOM 0 H LEU A 13 9.016 0.582 1.725 1.00 0.00 H new ATOM 0 HA LEU A 13 6.583 -0.718 1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.195 -1.430 1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.859 -2.351 2.652 1.00 0.00 H new ATOM 0 HG LEU A 13 6.584 -2.939 1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.031 -3.172 -1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.115 -1.468 -0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.612 -2.385 -0.870 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.717 -4.980 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.298 -4.192 0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.287 -4.563 2.132 1.00 0.00 H new ATOM 181 N TYR A 14 7.700 -0.572 4.682 1.00 0.00 N ATOM 182 CA TYR A 14 7.291 -0.823 6.091 1.00 0.00 C ATOM 183 C TYR A 14 5.897 -0.237 6.308 1.00 0.00 C ATOM 184 O TYR A 14 5.003 -0.900 6.795 1.00 0.00 O ATOM 185 CB TYR A 14 8.285 -0.158 7.046 1.00 0.00 C ATOM 186 CG TYR A 14 9.154 -1.254 7.710 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.609 -2.110 8.700 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.509 -1.433 7.338 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.399 -3.102 9.295 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.286 -2.431 7.942 1.00 0.00 C ATOM 191 CZ TYR A 14 10.733 -3.260 8.917 1.00 0.00 C ATOM 192 OH TYR A 14 11.505 -4.240 9.508 1.00 0.00 O ATOM 0 H TYR A 14 8.545 -0.012 4.566 1.00 0.00 H new ATOM 0 HA TYR A 14 7.278 -1.895 6.287 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.916 0.546 6.503 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.752 0.413 7.807 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.577 -1.996 8.998 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.947 -0.796 6.584 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.974 -3.747 10.049 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.318 -2.558 7.651 1.00 0.00 H new ATOM 0 HH TYR A 14 12.409 -4.216 9.131 1.00 0.00 H new ATOM 202 N GLN A 15 5.701 0.999 5.935 1.00 0.00 N ATOM 203 CA GLN A 15 4.359 1.621 6.105 1.00 0.00 C ATOM 204 C GLN A 15 3.366 0.897 5.199 1.00 0.00 C ATOM 205 O GLN A 15 2.216 0.708 5.545 1.00 0.00 O ATOM 206 CB GLN A 15 4.424 3.100 5.716 1.00 0.00 C ATOM 207 CG GLN A 15 5.592 3.772 6.442 1.00 0.00 C ATOM 208 CD GLN A 15 5.050 4.767 7.470 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.921 5.205 7.371 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.812 5.145 8.460 1.00 0.00 N ATOM 0 H GLN A 15 6.411 1.603 5.521 1.00 0.00 H new ATOM 0 HA GLN A 15 4.042 1.541 7.145 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.549 3.197 4.638 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.488 3.596 5.975 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.207 3.020 6.937 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.232 4.286 5.725 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.760 4.777 8.543 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.460 5.808 9.150 1.00 0.00 H new ATOM 219 N LEU A 16 3.805 0.480 4.043 1.00 0.00 N ATOM 220 CA LEU A 16 2.891 -0.244 3.121 1.00 0.00 C ATOM 221 C LEU A 16 2.503 -1.574 3.760 1.00 0.00 C ATOM 222 O LEU A 16 1.399 -2.053 3.601 1.00 0.00 O ATOM 223 CB LEU A 16 3.599 -0.500 1.789 1.00 0.00 C ATOM 224 CG LEU A 16 3.374 0.687 0.852 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.460 1.737 1.087 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.435 0.207 -0.600 1.00 0.00 C ATOM 0 H LEU A 16 4.756 0.610 3.699 1.00 0.00 H new ATOM 0 HA LEU A 16 1.998 0.354 2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.666 -0.648 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.218 -1.414 1.333 1.00 0.00 H new ATOM 0 HG LEU A 16 2.396 1.126 1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.299 2.583 0.419 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.418 2.079 2.121 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.438 1.299 0.889 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.275 1.052 -1.270 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.413 -0.232 -0.797 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.661 -0.541 -0.769 1.00 0.00 H new ATOM 238 N GLU A 17 3.401 -2.169 4.496 1.00 0.00 N ATOM 239 CA GLU A 17 3.079 -3.457 5.156 1.00 0.00 C ATOM 240 C GLU A 17 1.883 -3.244 6.081 1.00 0.00 C ATOM 241 O GLU A 17 1.141 -4.159 6.378 1.00 0.00 O ATOM 242 CB GLU A 17 4.286 -3.922 5.971 1.00 0.00 C ATOM 243 CG GLU A 17 5.064 -4.975 5.180 1.00 0.00 C ATOM 244 CD GLU A 17 5.227 -6.237 6.030 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.305 -7.035 6.053 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.273 -6.385 6.641 1.00 0.00 O ATOM 0 H GLU A 17 4.343 -1.816 4.666 1.00 0.00 H new ATOM 0 HA GLU A 17 2.839 -4.214 4.410 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.932 -3.074 6.200 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.956 -4.338 6.923 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.538 -5.212 4.255 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.042 -4.584 4.899 1.00 0.00 H new ATOM 253 N ASN A 18 1.688 -2.035 6.534 1.00 0.00 N ATOM 254 CA ASN A 18 0.538 -1.755 7.436 1.00 0.00 C ATOM 255 C ASN A 18 -0.757 -1.735 6.619 1.00 0.00 C ATOM 256 O ASN A 18 -1.800 -2.139 7.092 1.00 0.00 O ATOM 257 CB ASN A 18 0.735 -0.399 8.115 1.00 0.00 C ATOM 258 CG ASN A 18 0.274 -0.486 9.572 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.908 -0.565 9.844 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.163 -0.475 10.527 1.00 0.00 N ATOM 0 H ASN A 18 2.276 -1.230 6.318 1.00 0.00 H new ATOM 0 HA ASN A 18 0.477 -2.533 8.197 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.784 -0.107 8.071 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.169 0.369 7.588 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.866 -0.533 11.501 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.155 -0.409 10.299 1.00 0.00 H new ATOM 267 N TYR A 19 -0.707 -1.271 5.396 1.00 0.00 N ATOM 268 CA TYR A 19 -1.952 -1.241 4.575 1.00 0.00 C ATOM 269 C TYR A 19 -2.489 -2.668 4.442 1.00 0.00 C ATOM 270 O TYR A 19 -3.647 -2.883 4.145 1.00 0.00 O ATOM 271 CB TYR A 19 -1.658 -0.677 3.179 1.00 0.00 C ATOM 272 CG TYR A 19 -0.738 0.579 3.305 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.552 1.241 4.557 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.057 1.099 2.176 1.00 0.00 C ATOM 275 CE1 TYR A 19 0.278 2.365 4.648 1.00 0.00 C ATOM 276 CE2 TYR A 19 0.767 2.223 2.291 1.00 0.00 C ATOM 277 CZ TYR A 19 0.934 2.853 3.521 1.00 0.00 C ATOM 278 OH TYR A 19 1.748 3.962 3.625 1.00 0.00 O ATOM 0 H TYR A 19 0.131 -0.916 4.936 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.689 -0.603 5.062 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.173 -1.435 2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.589 -0.410 2.680 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.055 0.872 5.439 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.176 0.621 1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.410 2.857 5.600 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.277 2.605 1.419 1.00 0.00 H new ATOM 0 HH TYR A 19 1.417 4.668 3.031 1.00 0.00 H new ATOM 288 N CYS A 20 -1.651 -3.645 4.661 1.00 0.00 N ATOM 289 CA CYS A 20 -2.105 -5.059 4.550 1.00 0.00 C ATOM 290 C CYS A 20 -2.615 -5.539 5.910 1.00 0.00 C ATOM 291 O CYS A 20 -2.174 -6.545 6.430 1.00 0.00 O ATOM 292 CB CYS A 20 -0.931 -5.935 4.106 1.00 0.00 C ATOM 293 SG CYS A 20 -0.987 -6.153 2.310 1.00 0.00 S ATOM 0 H CYS A 20 -0.670 -3.524 4.912 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.909 -5.128 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.012 -5.473 4.398 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.978 -6.904 4.602 1.00 0.00 H new ATOM 298 N ASN A 21 -3.542 -4.828 6.491 1.00 0.00 N ATOM 299 CA ASN A 21 -4.080 -5.244 7.818 1.00 0.00 C ATOM 300 C ASN A 21 -5.231 -6.233 7.615 1.00 0.00 C ATOM 301 O ASN A 21 -5.225 -7.260 8.273 1.00 0.00 O ATOM 302 CB ASN A 21 -4.591 -4.013 8.570 1.00 0.00 C ATOM 303 CG ASN A 21 -5.115 -4.434 9.944 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.972 -5.289 10.044 1.00 0.00 O ATOM 305 ND2 ASN A 21 -4.633 -3.864 11.015 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.097 -5.946 6.805 1.00 0.00 O ATOM 0 H ASN A 21 -3.950 -3.977 6.105 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.289 -5.721 8.397 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.789 -3.284 8.683 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.384 -3.529 8.000 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.976 -4.137 11.936 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.913 -3.146 10.931 1.00 0.00 H new ATOM 314 N PHE B 22 6.728 0.089 -2.750 1.00 0.00 N ATOM 315 CA PHE B 22 8.135 0.255 -2.288 1.00 0.00 C ATOM 316 C PHE B 22 8.400 1.732 -1.987 1.00 0.00 C ATOM 317 O PHE B 22 7.615 2.594 -2.326 1.00 0.00 O ATOM 318 CB PHE B 22 9.090 -0.227 -3.382 1.00 0.00 C ATOM 319 CG PHE B 22 9.855 -1.430 -2.886 1.00 0.00 C ATOM 320 CD1 PHE B 22 11.043 -1.254 -2.165 1.00 0.00 C ATOM 321 CD2 PHE B 22 9.377 -2.722 -3.144 1.00 0.00 C ATOM 322 CE1 PHE B 22 11.754 -2.369 -1.702 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.088 -3.837 -2.681 1.00 0.00 C ATOM 324 CZ PHE B 22 11.276 -3.661 -1.960 1.00 0.00 C ATOM 0 HA PHE B 22 8.295 -0.333 -1.384 1.00 0.00 H new ATOM 0 HB2 PHE B 22 8.530 -0.484 -4.281 1.00 0.00 H new ATOM 0 HB3 PHE B 22 9.781 0.571 -3.654 1.00 0.00 H new ATOM 0 HD1 PHE B 22 11.411 -0.258 -1.966 1.00 0.00 H new ATOM 0 HD2 PHE B 22 8.461 -2.858 -3.700 1.00 0.00 H new ATOM 0 HE1 PHE B 22 12.670 -2.233 -1.146 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.720 -4.833 -2.880 1.00 0.00 H new ATOM 0 HZ PHE B 22 11.824 -4.521 -1.603 1.00 0.00 H new ATOM 336 N VAL B 23 9.500 2.032 -1.351 1.00 0.00 N ATOM 337 CA VAL B 23 9.806 3.455 -1.032 1.00 0.00 C ATOM 338 C VAL B 23 10.436 4.125 -2.252 1.00 0.00 C ATOM 339 O VAL B 23 10.408 3.604 -3.349 1.00 0.00 O ATOM 340 CB VAL B 23 10.761 3.520 0.172 1.00 0.00 C ATOM 341 CG1 VAL B 23 12.220 3.381 -0.279 1.00 0.00 C ATOM 342 CG2 VAL B 23 10.574 4.850 0.910 1.00 0.00 C ATOM 0 H VAL B 23 10.197 1.356 -1.040 1.00 0.00 H new ATOM 0 HA VAL B 23 8.886 3.982 -0.777 1.00 0.00 H new ATOM 0 HB VAL B 23 10.526 2.693 0.842 1.00 0.00 H new ATOM 0 HG11 VAL B 23 12.876 3.430 0.590 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.356 2.424 -0.782 1.00 0.00 H new ATOM 0 HG13 VAL B 23 12.467 4.190 -0.966 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.252 4.892 1.762 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.791 5.676 0.232 1.00 0.00 H new ATOM 0 HG23 VAL B 23 9.545 4.930 1.261 1.00 0.00 H new ATOM 352 N ASN B 24 11.000 5.278 -2.062 1.00 0.00 N ATOM 353 CA ASN B 24 11.634 5.998 -3.201 1.00 0.00 C ATOM 354 C ASN B 24 10.687 5.978 -4.402 1.00 0.00 C ATOM 355 O ASN B 24 11.106 5.831 -5.533 1.00 0.00 O ATOM 356 CB ASN B 24 12.950 5.310 -3.575 1.00 0.00 C ATOM 357 CG ASN B 24 13.985 6.369 -3.960 1.00 0.00 C ATOM 358 OD1 ASN B 24 14.129 7.367 -3.282 1.00 0.00 O ATOM 359 ND2 ASN B 24 14.718 6.194 -5.026 1.00 0.00 N ATOM 0 H ASN B 24 11.051 5.758 -1.164 1.00 0.00 H new ATOM 0 HA ASN B 24 11.836 7.029 -2.912 1.00 0.00 H new ATOM 0 HB2 ASN B 24 13.315 4.717 -2.736 1.00 0.00 H new ATOM 0 HB3 ASN B 24 12.791 4.622 -4.406 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.411 6.895 -5.289 1.00 0.00 H new ATOM 0 HD22 ASN B 24 14.598 5.357 -5.596 1.00 0.00 H new ATOM 366 N GLN B 25 9.411 6.122 -4.166 1.00 0.00 N ATOM 367 CA GLN B 25 8.441 6.108 -5.297 1.00 0.00 C ATOM 368 C GLN B 25 7.137 6.789 -4.873 1.00 0.00 C ATOM 369 O GLN B 25 6.919 7.070 -3.710 1.00 0.00 O ATOM 370 CB GLN B 25 8.151 4.660 -5.698 1.00 0.00 C ATOM 371 CG GLN B 25 8.570 4.440 -7.153 1.00 0.00 C ATOM 372 CD GLN B 25 9.644 3.352 -7.217 1.00 0.00 C ATOM 373 OE1 GLN B 25 10.773 3.617 -7.577 1.00 0.00 O ATOM 374 NE2 GLN B 25 9.336 2.128 -6.882 1.00 0.00 N ATOM 0 H GLN B 25 9.000 6.248 -3.241 1.00 0.00 H new ATOM 0 HA GLN B 25 8.868 6.646 -6.143 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.692 3.975 -5.045 1.00 0.00 H new ATOM 0 HB3 GLN B 25 7.090 4.444 -5.577 1.00 0.00 H new ATOM 0 HG2 GLN B 25 7.706 4.149 -7.751 1.00 0.00 H new ATOM 0 HG3 GLN B 25 8.953 5.369 -7.577 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.388 1.905 -6.580 1.00 0.00 H new ATOM 0 HE22 GLN B 25 10.044 1.395 -6.923 1.00 0.00 H new ATOM 383 N HIS B 26 6.266 7.054 -5.811 1.00 0.00 N ATOM 384 CA HIS B 26 4.972 7.713 -5.472 1.00 0.00 C ATOM 385 C HIS B 26 3.844 6.839 -6.031 1.00 0.00 C ATOM 386 O HIS B 26 4.099 5.885 -6.738 1.00 0.00 O ATOM 387 CB HIS B 26 4.932 9.095 -6.127 1.00 0.00 C ATOM 388 CG HIS B 26 4.414 10.106 -5.145 1.00 0.00 C ATOM 389 ND1 HIS B 26 4.969 10.226 -3.890 1.00 0.00 N ATOM 390 CD2 HIS B 26 3.431 11.051 -5.250 1.00 0.00 C ATOM 391 CE1 HIS B 26 4.324 11.225 -3.276 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.374 11.761 -4.069 1.00 0.00 N ATOM 0 H HIS B 26 6.396 6.841 -6.800 1.00 0.00 H new ATOM 0 HA HIS B 26 4.860 7.828 -4.394 1.00 0.00 H new ATOM 0 HB2 HIS B 26 5.930 9.378 -6.463 1.00 0.00 H new ATOM 0 HB3 HIS B 26 4.293 9.071 -7.010 1.00 0.00 H new ATOM 0 HD2 HIS B 26 2.804 11.214 -6.114 1.00 0.00 H new ATOM 0 HE1 HIS B 26 4.537 11.560 -2.272 1.00 0.00 H new ATOM 0 HE2 HIS B 26 2.745 12.531 -3.843 1.00 0.00 H new ATOM 400 N LEU B 27 2.604 7.123 -5.727 1.00 0.00 N ATOM 401 CA LEU B 27 1.520 6.249 -6.272 1.00 0.00 C ATOM 402 C LEU B 27 0.152 6.947 -6.225 1.00 0.00 C ATOM 403 O LEU B 27 0.060 8.132 -6.025 1.00 0.00 O ATOM 404 CB LEU B 27 1.466 4.953 -5.460 1.00 0.00 C ATOM 405 CG LEU B 27 1.957 5.214 -4.037 1.00 0.00 C ATOM 406 CD1 LEU B 27 0.950 6.099 -3.301 1.00 0.00 C ATOM 407 CD2 LEU B 27 2.096 3.882 -3.309 1.00 0.00 C ATOM 0 H LEU B 27 2.299 7.900 -5.141 1.00 0.00 H new ATOM 0 HA LEU B 27 1.746 6.033 -7.316 1.00 0.00 H new ATOM 0 HB2 LEU B 27 0.446 4.569 -5.438 1.00 0.00 H new ATOM 0 HB3 LEU B 27 2.084 4.190 -5.934 1.00 0.00 H new ATOM 0 HG LEU B 27 2.922 5.720 -4.067 1.00 0.00 H new ATOM 0 HD11 LEU B 27 1.302 6.284 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU B 27 0.846 7.048 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU B 27 -0.017 5.597 -3.264 1.00 0.00 H new ATOM 0 HD21 LEU B 27 2.446 4.058 -2.292 1.00 0.00 H new ATOM 0 HD22 LEU B 27 1.128 3.382 -3.278 1.00 0.00 H new ATOM 0 HD23 LEU B 27 2.813 3.253 -3.836 1.00 0.00 H new ATOM 419 N CYS B 28 -0.896 6.181 -6.426 1.00 0.00 N ATOM 420 CA CYS B 28 -2.307 6.694 -6.428 1.00 0.00 C ATOM 421 C CYS B 28 -3.159 5.823 -7.351 1.00 0.00 C ATOM 422 O CYS B 28 -2.666 5.211 -8.279 1.00 0.00 O ATOM 423 CB CYS B 28 -2.406 8.160 -6.883 1.00 0.00 C ATOM 424 SG CYS B 28 -2.816 9.206 -5.457 1.00 0.00 S ATOM 0 H CYS B 28 -0.827 5.178 -6.596 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.670 6.646 -5.401 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.462 8.480 -7.324 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.169 8.262 -7.655 1.00 0.00 H new ATOM 429 N GLY B 29 -4.438 5.759 -7.099 1.00 0.00 N ATOM 430 CA GLY B 29 -5.333 4.930 -7.953 1.00 0.00 C ATOM 431 C GLY B 29 -4.691 3.567 -8.220 1.00 0.00 C ATOM 432 O GLY B 29 -4.459 2.786 -7.317 1.00 0.00 O ATOM 0 H GLY B 29 -4.903 6.248 -6.334 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -6.297 4.797 -7.461 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -5.525 5.441 -8.896 1.00 0.00 H new ATOM 436 N SER B 30 -4.414 3.273 -9.460 1.00 0.00 N ATOM 437 CA SER B 30 -3.801 1.959 -9.803 1.00 0.00 C ATOM 438 C SER B 30 -2.443 1.810 -9.111 1.00 0.00 C ATOM 439 O SER B 30 -2.218 0.873 -8.372 1.00 0.00 O ATOM 440 CB SER B 30 -3.611 1.876 -11.318 1.00 0.00 C ATOM 441 OG SER B 30 -4.642 1.073 -11.878 1.00 0.00 O ATOM 0 H SER B 30 -4.587 3.889 -10.254 1.00 0.00 H new ATOM 0 HA SER B 30 -4.458 1.158 -9.465 1.00 0.00 H new ATOM 0 HB2 SER B 30 -3.635 2.875 -11.754 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.635 1.450 -11.551 1.00 0.00 H new ATOM 0 HG SER B 30 -4.524 1.019 -12.849 1.00 0.00 H new ATOM 447 N ASP B 31 -1.533 2.717 -9.352 1.00 0.00 N ATOM 448 CA ASP B 31 -0.188 2.612 -8.712 1.00 0.00 C ATOM 449 C ASP B 31 -0.345 2.199 -7.249 1.00 0.00 C ATOM 450 O ASP B 31 0.495 1.518 -6.695 1.00 0.00 O ATOM 451 CB ASP B 31 0.530 3.960 -8.785 1.00 0.00 C ATOM 452 CG ASP B 31 0.410 4.525 -10.202 1.00 0.00 C ATOM 453 OD1 ASP B 31 0.474 3.744 -11.137 1.00 0.00 O ATOM 454 OD2 ASP B 31 0.256 5.729 -10.327 1.00 0.00 O ATOM 0 H ASP B 31 -1.662 3.524 -9.963 1.00 0.00 H new ATOM 0 HA ASP B 31 0.400 1.862 -9.241 1.00 0.00 H new ATOM 0 HB2 ASP B 31 0.095 4.655 -8.067 1.00 0.00 H new ATOM 0 HB3 ASP B 31 1.580 3.840 -8.517 1.00 0.00 H new ATOM 459 N LEU B 32 -1.416 2.594 -6.619 1.00 0.00 N ATOM 460 CA LEU B 32 -1.614 2.205 -5.197 1.00 0.00 C ATOM 461 C LEU B 32 -1.911 0.707 -5.131 1.00 0.00 C ATOM 462 O LEU B 32 -1.109 -0.071 -4.653 1.00 0.00 O ATOM 463 CB LEU B 32 -2.784 2.993 -4.602 1.00 0.00 C ATOM 464 CG LEU B 32 -2.397 3.522 -3.220 1.00 0.00 C ATOM 465 CD1 LEU B 32 -1.530 4.771 -3.376 1.00 0.00 C ATOM 466 CD2 LEU B 32 -3.662 3.880 -2.437 1.00 0.00 C ATOM 0 H LEU B 32 -2.157 3.165 -7.024 1.00 0.00 H new ATOM 0 HA LEU B 32 -0.713 2.427 -4.625 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -3.049 3.822 -5.259 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -3.664 2.354 -4.525 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.840 2.755 -2.683 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -1.254 5.148 -2.391 1.00 0.00 H new ATOM 0 HD12 LEU B 32 -0.628 4.520 -3.934 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -2.089 5.537 -3.914 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.386 4.257 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -4.219 4.647 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -4.284 2.992 -2.324 1.00 0.00 H new ATOM 478 N VAL B 33 -3.048 0.290 -5.617 1.00 0.00 N ATOM 479 CA VAL B 33 -3.369 -1.164 -5.584 1.00 0.00 C ATOM 480 C VAL B 33 -2.205 -1.937 -6.198 1.00 0.00 C ATOM 481 O VAL B 33 -1.874 -3.027 -5.775 1.00 0.00 O ATOM 482 CB VAL B 33 -4.635 -1.430 -6.399 1.00 0.00 C ATOM 483 CG1 VAL B 33 -5.800 -0.649 -5.799 1.00 0.00 C ATOM 484 CG2 VAL B 33 -4.415 -0.981 -7.845 1.00 0.00 C ATOM 0 H VAL B 33 -3.763 0.888 -6.032 1.00 0.00 H new ATOM 0 HA VAL B 33 -3.531 -1.482 -4.554 1.00 0.00 H new ATOM 0 HB VAL B 33 -4.862 -2.496 -6.379 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -6.703 -0.838 -6.380 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -5.958 -0.966 -4.768 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -5.572 0.417 -5.819 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -5.317 -1.171 -8.426 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -4.188 0.085 -7.864 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -3.582 -1.537 -8.276 1.00 0.00 H new ATOM 494 N GLU B 34 -1.576 -1.375 -7.193 1.00 0.00 N ATOM 495 CA GLU B 34 -0.429 -2.069 -7.832 1.00 0.00 C ATOM 496 C GLU B 34 0.746 -2.089 -6.856 1.00 0.00 C ATOM 497 O GLU B 34 1.296 -3.130 -6.557 1.00 0.00 O ATOM 498 CB GLU B 34 -0.034 -1.325 -9.108 1.00 0.00 C ATOM 499 CG GLU B 34 -0.615 -2.054 -10.322 1.00 0.00 C ATOM 500 CD GLU B 34 0.075 -1.560 -11.594 1.00 0.00 C ATOM 501 OE1 GLU B 34 -0.135 -0.413 -11.952 1.00 0.00 O ATOM 502 OE2 GLU B 34 0.802 -2.339 -12.189 1.00 0.00 O ATOM 0 H GLU B 34 -1.809 -0.465 -7.590 1.00 0.00 H new ATOM 0 HA GLU B 34 -0.706 -3.092 -8.087 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -0.404 -0.300 -9.074 1.00 0.00 H new ATOM 0 HB3 GLU B 34 1.052 -1.269 -9.189 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -0.475 -3.130 -10.214 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -1.689 -1.877 -10.386 1.00 0.00 H new ATOM 509 N ALA B 35 1.126 -0.951 -6.338 1.00 0.00 N ATOM 510 CA ALA B 35 2.253 -0.923 -5.368 1.00 0.00 C ATOM 511 C ALA B 35 1.848 -1.731 -4.138 1.00 0.00 C ATOM 512 O ALA B 35 2.612 -2.515 -3.610 1.00 0.00 O ATOM 513 CB ALA B 35 2.547 0.522 -4.958 1.00 0.00 C ATOM 0 H ALA B 35 0.705 -0.045 -6.545 1.00 0.00 H new ATOM 0 HA ALA B 35 3.148 -1.349 -5.822 1.00 0.00 H new ATOM 0 HB1 ALA B 35 3.373 0.538 -4.247 1.00 0.00 H new ATOM 0 HB2 ALA B 35 2.816 1.103 -5.840 1.00 0.00 H new ATOM 0 HB3 ALA B 35 1.661 0.956 -4.494 1.00 0.00 H new ATOM 519 N LEU B 36 0.637 -1.554 -3.691 1.00 0.00 N ATOM 520 CA LEU B 36 0.153 -2.313 -2.507 1.00 0.00 C ATOM 521 C LEU B 36 0.216 -3.805 -2.823 1.00 0.00 C ATOM 522 O LEU B 36 0.407 -4.638 -1.957 1.00 0.00 O ATOM 523 CB LEU B 36 -1.302 -1.919 -2.226 1.00 0.00 C ATOM 524 CG LEU B 36 -1.358 -0.684 -1.322 1.00 0.00 C ATOM 525 CD1 LEU B 36 -1.199 -1.123 0.130 1.00 0.00 C ATOM 526 CD2 LEU B 36 -0.234 0.294 -1.687 1.00 0.00 C ATOM 0 H LEU B 36 -0.042 -0.911 -4.098 1.00 0.00 H new ATOM 0 HA LEU B 36 0.771 -2.090 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -1.817 -1.714 -3.164 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -1.824 -2.749 -1.750 1.00 0.00 H new ATOM 0 HG LEU B 36 -2.316 -0.183 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -1.238 -0.249 0.781 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.005 -1.808 0.393 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -0.240 -1.626 0.255 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.286 1.167 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU B 36 0.731 -0.197 -1.559 1.00 0.00 H new ATOM 0 HD23 LEU B 36 -0.347 0.607 -2.725 1.00 0.00 H new ATOM 538 N TYR B 37 0.047 -4.141 -4.069 1.00 0.00 N ATOM 539 CA TYR B 37 0.079 -5.571 -4.476 1.00 0.00 C ATOM 540 C TYR B 37 1.527 -6.064 -4.532 1.00 0.00 C ATOM 541 O TYR B 37 1.785 -7.250 -4.581 1.00 0.00 O ATOM 542 CB TYR B 37 -0.568 -5.718 -5.855 1.00 0.00 C ATOM 543 CG TYR B 37 -0.276 -7.139 -6.399 1.00 0.00 C ATOM 544 CD1 TYR B 37 -0.528 -8.286 -5.601 1.00 0.00 C ATOM 545 CD2 TYR B 37 0.256 -7.325 -7.696 1.00 0.00 C ATOM 546 CE1 TYR B 37 -0.255 -9.568 -6.098 1.00 0.00 C ATOM 547 CE2 TYR B 37 0.523 -8.613 -8.177 1.00 0.00 C ATOM 548 CZ TYR B 37 0.267 -9.730 -7.381 1.00 0.00 C ATOM 549 OH TYR B 37 0.535 -10.995 -7.864 1.00 0.00 O ATOM 0 H TYR B 37 -0.113 -3.480 -4.830 1.00 0.00 H new ATOM 0 HA TYR B 37 -0.471 -6.167 -3.748 1.00 0.00 H new ATOM 0 HB2 TYR B 37 -1.643 -5.555 -5.786 1.00 0.00 H new ATOM 0 HB3 TYR B 37 -0.175 -4.965 -6.538 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -0.932 -8.170 -4.606 1.00 0.00 H new ATOM 0 HD2 TYR B 37 0.458 -6.467 -8.320 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.450 -10.435 -5.484 1.00 0.00 H new ATOM 0 HE2 TYR B 37 0.929 -8.742 -9.169 1.00 0.00 H new ATOM 0 HH TYR B 37 0.893 -10.929 -8.774 1.00 0.00 H new ATOM 559 N LEU B 38 2.474 -5.167 -4.513 1.00 0.00 N ATOM 560 CA LEU B 38 3.901 -5.600 -4.551 1.00 0.00 C ATOM 561 C LEU B 38 4.376 -5.837 -3.121 1.00 0.00 C ATOM 562 O LEU B 38 4.877 -6.892 -2.786 1.00 0.00 O ATOM 563 CB LEU B 38 4.780 -4.524 -5.199 1.00 0.00 C ATOM 564 CG LEU B 38 3.949 -3.658 -6.144 1.00 0.00 C ATOM 565 CD1 LEU B 38 4.850 -2.602 -6.787 1.00 0.00 C ATOM 566 CD2 LEU B 38 3.333 -4.528 -7.238 1.00 0.00 C ATOM 0 H LEU B 38 2.324 -4.159 -4.473 1.00 0.00 H new ATOM 0 HA LEU B 38 3.979 -6.513 -5.141 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.232 -3.901 -4.427 1.00 0.00 H new ATOM 0 HB3 LEU B 38 5.596 -4.994 -5.748 1.00 0.00 H new ATOM 0 HG LEU B 38 3.154 -3.172 -5.579 1.00 0.00 H new ATOM 0 HD11 LEU B 38 4.260 -1.982 -7.462 1.00 0.00 H new ATOM 0 HD12 LEU B 38 5.289 -1.976 -6.010 1.00 0.00 H new ATOM 0 HD13 LEU B 38 5.645 -3.094 -7.348 1.00 0.00 H new ATOM 0 HD21 LEU B 38 2.742 -3.905 -7.909 1.00 0.00 H new ATOM 0 HD22 LEU B 38 4.126 -5.018 -7.803 1.00 0.00 H new ATOM 0 HD23 LEU B 38 2.691 -5.283 -6.784 1.00 0.00 H new ATOM 578 N VAL B 39 4.212 -4.862 -2.271 1.00 0.00 N ATOM 579 CA VAL B 39 4.640 -5.030 -0.859 1.00 0.00 C ATOM 580 C VAL B 39 3.974 -6.284 -0.289 1.00 0.00 C ATOM 581 O VAL B 39 4.483 -6.917 0.615 1.00 0.00 O ATOM 582 CB VAL B 39 4.217 -3.796 -0.052 1.00 0.00 C ATOM 583 CG1 VAL B 39 4.468 -2.536 -0.882 1.00 0.00 C ATOM 584 CG2 VAL B 39 2.727 -3.882 0.290 1.00 0.00 C ATOM 0 H VAL B 39 3.800 -3.956 -2.495 1.00 0.00 H new ATOM 0 HA VAL B 39 5.723 -5.136 -0.802 1.00 0.00 H new ATOM 0 HB VAL B 39 4.798 -3.756 0.869 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.168 -1.658 -0.310 1.00 0.00 H new ATOM 0 HG12 VAL B 39 5.528 -2.466 -1.125 1.00 0.00 H new ATOM 0 HG13 VAL B 39 3.887 -2.585 -1.803 1.00 0.00 H new ATOM 0 HG21 VAL B 39 2.434 -3.002 0.863 1.00 0.00 H new ATOM 0 HG22 VAL B 39 2.144 -3.926 -0.630 1.00 0.00 H new ATOM 0 HG23 VAL B 39 2.541 -4.779 0.881 1.00 0.00 H new ATOM 594 N CYS B 40 2.835 -6.644 -0.816 1.00 0.00 N ATOM 595 CA CYS B 40 2.128 -7.854 -0.314 1.00 0.00 C ATOM 596 C CYS B 40 1.973 -8.866 -1.452 1.00 0.00 C ATOM 597 O CYS B 40 0.985 -9.568 -1.540 1.00 0.00 O ATOM 598 CB CYS B 40 0.745 -7.456 0.204 1.00 0.00 C ATOM 599 SG CYS B 40 0.909 -6.637 1.809 1.00 0.00 S ATOM 0 H CYS B 40 2.364 -6.150 -1.574 1.00 0.00 H new ATOM 0 HA CYS B 40 2.706 -8.303 0.494 1.00 0.00 H new ATOM 0 HB2 CYS B 40 0.257 -6.789 -0.507 1.00 0.00 H new ATOM 0 HB3 CYS B 40 0.113 -8.339 0.298 1.00 0.00 H new ATOM 604 N GLY B 41 2.942 -8.951 -2.324 1.00 0.00 N ATOM 605 CA GLY B 41 2.847 -9.919 -3.454 1.00 0.00 C ATOM 606 C GLY B 41 3.176 -11.328 -2.953 1.00 0.00 C ATOM 607 O GLY B 41 3.996 -12.023 -3.519 1.00 0.00 O ATOM 0 H GLY B 41 3.795 -8.392 -2.302 1.00 0.00 H new ATOM 0 HA2 GLY B 41 1.844 -9.899 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY B 41 3.537 -9.634 -4.249 1.00 0.00 H new ATOM 611 N GLU B 42 2.538 -11.755 -1.898 1.00 0.00 N ATOM 612 CA GLU B 42 2.809 -13.119 -1.361 1.00 0.00 C ATOM 613 C GLU B 42 1.814 -13.434 -0.243 1.00 0.00 C ATOM 614 O GLU B 42 1.387 -14.559 -0.073 1.00 0.00 O ATOM 615 CB GLU B 42 4.242 -13.184 -0.817 1.00 0.00 C ATOM 616 CG GLU B 42 4.315 -12.475 0.538 1.00 0.00 C ATOM 617 CD GLU B 42 5.776 -12.354 0.974 1.00 0.00 C ATOM 618 OE1 GLU B 42 6.641 -12.502 0.127 1.00 0.00 O ATOM 619 OE2 GLU B 42 6.005 -12.117 2.149 1.00 0.00 O ATOM 0 H GLU B 42 1.840 -11.218 -1.384 1.00 0.00 H new ATOM 0 HA GLU B 42 2.697 -13.853 -2.159 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.554 -14.223 -0.711 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.930 -12.715 -1.521 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.863 -11.486 0.467 1.00 0.00 H new ATOM 0 HG3 GLU B 42 3.747 -13.033 1.283 1.00 0.00 H new ATOM 626 N ARG B 43 1.442 -12.444 0.515 1.00 0.00 N ATOM 627 CA ARG B 43 0.473 -12.670 1.626 1.00 0.00 C ATOM 628 C ARG B 43 -0.947 -12.404 1.121 1.00 0.00 C ATOM 629 O ARG B 43 -1.155 -11.642 0.197 1.00 0.00 O ATOM 630 CB ARG B 43 0.791 -11.718 2.781 1.00 0.00 C ATOM 631 CG ARG B 43 -0.361 -11.733 3.789 1.00 0.00 C ATOM 632 CD ARG B 43 0.177 -11.425 5.188 1.00 0.00 C ATOM 633 NE ARG B 43 -0.881 -11.704 6.200 1.00 0.00 N ATOM 634 CZ ARG B 43 -0.744 -12.703 7.028 1.00 0.00 C ATOM 635 NH1 ARG B 43 -1.081 -13.908 6.658 1.00 0.00 N ATOM 636 NH2 ARG B 43 -0.271 -12.496 8.227 1.00 0.00 N ATOM 0 H ARG B 43 1.767 -11.483 0.414 1.00 0.00 H new ATOM 0 HA ARG B 43 0.549 -13.700 1.974 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.718 -12.018 3.269 1.00 0.00 H new ATOM 0 HB3 ARG B 43 0.943 -10.707 2.402 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -1.114 -10.996 3.507 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -0.850 -12.707 3.783 1.00 0.00 H new ATOM 0 HD2 ARG B 43 1.059 -12.032 5.392 1.00 0.00 H new ATOM 0 HD3 ARG B 43 0.487 -10.382 5.248 1.00 0.00 H new ATOM 0 HE ARG B 43 -1.712 -11.114 6.245 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -1.452 -14.069 5.721 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -0.974 -14.689 7.305 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.009 -11.554 8.516 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -0.164 -13.277 8.875 1.00 0.00 H new ATOM 650 N GLY B 44 -1.926 -13.030 1.716 1.00 0.00 N ATOM 651 CA GLY B 44 -3.331 -12.816 1.267 1.00 0.00 C ATOM 652 C GLY B 44 -3.659 -11.321 1.287 1.00 0.00 C ATOM 653 O GLY B 44 -3.208 -10.565 0.449 1.00 0.00 O ATOM 0 H GLY B 44 -1.813 -13.680 2.494 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -3.466 -13.214 0.261 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -4.017 -13.357 1.918 1.00 0.00 H new ATOM 657 N GLY B 45 -4.445 -10.888 2.235 1.00 0.00 N ATOM 658 CA GLY B 45 -4.804 -9.443 2.305 1.00 0.00 C ATOM 659 C GLY B 45 -5.821 -9.115 1.210 1.00 0.00 C ATOM 660 O GLY B 45 -5.781 -9.665 0.128 1.00 0.00 O ATOM 0 H GLY B 45 -4.854 -11.473 2.964 1.00 0.00 H new ATOM 0 HA2 GLY B 45 -5.220 -9.208 3.285 1.00 0.00 H new ATOM 0 HA3 GLY B 45 -3.911 -8.829 2.182 1.00 0.00 H new ATOM 664 N PHE B 46 -6.735 -8.223 1.482 1.00 0.00 N ATOM 665 CA PHE B 46 -7.754 -7.866 0.454 1.00 0.00 C ATOM 666 C PHE B 46 -7.819 -6.344 0.301 1.00 0.00 C ATOM 667 O PHE B 46 -6.876 -5.640 0.601 1.00 0.00 O ATOM 668 CB PHE B 46 -9.116 -8.399 0.889 1.00 0.00 C ATOM 669 CG PHE B 46 -9.680 -9.315 -0.241 1.00 0.00 C ATOM 670 CD1 PHE B 46 -9.150 -10.619 -0.462 1.00 0.00 C ATOM 671 CD2 PHE B 46 -10.732 -8.874 -1.090 1.00 0.00 C ATOM 672 CE1 PHE B 46 -9.662 -11.433 -1.481 1.00 0.00 C ATOM 673 CE2 PHE B 46 -11.227 -9.706 -2.103 1.00 0.00 C ATOM 674 CZ PHE B 46 -10.696 -10.979 -2.296 1.00 0.00 C ATOM 0 H PHE B 46 -6.820 -7.727 2.369 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.479 -8.309 -0.503 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -9.023 -8.960 1.819 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -9.800 -7.573 1.083 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -8.347 -10.983 0.161 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -11.153 -7.889 -0.953 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -9.252 -12.420 -1.636 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -12.027 -9.357 -2.739 1.00 0.00 H new ATOM 0 HZ PHE B 46 -11.086 -11.614 -3.078 1.00 0.00 H new ATOM 684 N TYR B 47 -8.925 -5.828 -0.166 1.00 0.00 N ATOM 685 CA TYR B 47 -9.042 -4.351 -0.336 1.00 0.00 C ATOM 686 C TYR B 47 -10.514 -3.963 -0.495 1.00 0.00 C ATOM 687 O TYR B 47 -10.868 -3.171 -1.346 1.00 0.00 O ATOM 688 CB TYR B 47 -8.267 -3.917 -1.583 1.00 0.00 C ATOM 689 CG TYR B 47 -7.698 -2.483 -1.348 1.00 0.00 C ATOM 690 CD1 TYR B 47 -8.196 -1.656 -0.296 1.00 0.00 C ATOM 691 CD2 TYR B 47 -6.668 -1.959 -2.170 1.00 0.00 C ATOM 692 CE1 TYR B 47 -7.675 -0.372 -0.095 1.00 0.00 C ATOM 693 CE2 TYR B 47 -6.163 -0.672 -1.950 1.00 0.00 C ATOM 694 CZ TYR B 47 -6.664 0.117 -0.919 1.00 0.00 C ATOM 695 OH TYR B 47 -6.158 1.384 -0.713 1.00 0.00 O ATOM 0 H TYR B 47 -9.750 -6.364 -0.436 1.00 0.00 H new ATOM 0 HA TYR B 47 -8.630 -3.856 0.543 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -7.456 -4.616 -1.786 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -8.920 -3.925 -2.455 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -8.980 -2.023 0.349 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -6.269 -2.559 -2.974 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -8.060 0.244 0.705 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -5.378 -0.288 -2.585 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.857 1.958 -0.336 1.00 0.00 H new