USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 345 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 5 GLN : amide:sc= 1.22 K(o=-2.3,f=-7.7!) USER MOD Set 1.2: A 15 GLN : amide:sc= -2.51 X(o=-2.3,f=-2.3!) USER MOD Set 1.3: A 18 ASN : amide:sc= -2.35 K(o=-2.3,f=-4.2) USER MOD Set 1.4: A 19 TYR OH : rot 63:sc= 1.33 USER MOD Set 2.1: A 12 SER OG : rot -167:sc= 0.95! USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0.0152 USER MOD Single : A 8 THR OG1 : rot 76:sc= 1.22 USER MOD Single : A 9 SER OG : rot 180:sc= 0.252 USER MOD Single : A 21 ASN : amide:sc= -2.74! X(o=-2.7!,f=-2.2) USER MOD Single : B 1 PHE N :NH3+ 156:sc= 1.42 (180deg=0.463) USER MOD Single : B 3 ASN : amide:sc= -1.03 K(o=-1,f=-4.4!) USER MOD Single : B 4 GLN : amide:sc= -2.97! C(o=-3!,f=-13!) USER MOD Single : B 5 HIS : no HE2:sc= 0.0594 K(o=0.059,f=-6.9!) USER MOD Single : B 10 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.29) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -1.127 -4.540 -1.910 1.00 1.01 N ATOM 9 CA ILE A 2 0.054 -4.164 -1.022 1.00 0.54 C ATOM 10 C ILE A 2 1.009 -5.179 -0.306 1.00 0.69 C ATOM 11 O ILE A 2 1.665 -4.825 0.652 1.00 1.79 O ATOM 12 CB ILE A 2 -0.496 -3.194 0.081 1.00 0.69 C ATOM 13 CG1 ILE A 2 -1.850 -3.711 0.618 1.00 1.19 C ATOM 14 CG2 ILE A 2 -0.643 -1.783 -0.487 1.00 1.62 C ATOM 15 CD1 ILE A 2 -2.230 -2.990 1.935 1.00 1.02 C ATOM 0 HA ILE A 2 0.738 -3.798 -1.788 1.00 0.54 H new ATOM 0 HB ILE A 2 0.212 -3.160 0.909 1.00 0.69 H new ATOM 0 HG12 ILE A 2 -2.628 -3.549 -0.128 1.00 1.19 H new ATOM 0 HG13 ILE A 2 -1.792 -4.786 0.790 1.00 1.19 H new ATOM 0 HG21 ILE A 2 -1.026 -1.117 0.287 1.00 1.62 H new ATOM 0 HG22 ILE A 2 0.329 -1.424 -0.826 1.00 1.62 H new ATOM 0 HG23 ILE A 2 -1.337 -1.799 -1.327 1.00 1.62 H new ATOM 0 HD11 ILE A 2 -3.186 -3.370 2.295 1.00 1.02 H new ATOM 0 HD12 ILE A 2 -1.461 -3.174 2.685 1.00 1.02 H new ATOM 0 HD13 ILE A 2 -2.310 -1.918 1.753 1.00 1.02 H new ATOM 27 N VAL A 3 1.113 -6.394 -0.744 1.00 0.90 N ATOM 28 CA VAL A 3 2.037 -7.356 -0.050 1.00 0.93 C ATOM 29 C VAL A 3 3.484 -7.336 -0.573 1.00 0.57 C ATOM 30 O VAL A 3 4.080 -6.279 -0.496 1.00 0.61 O ATOM 31 CB VAL A 3 1.365 -8.760 -0.182 1.00 1.45 C ATOM 32 CG1 VAL A 3 0.051 -8.743 0.624 1.00 1.70 C ATOM 33 CG2 VAL A 3 0.992 -9.066 -1.654 1.00 2.01 C ATOM 0 H VAL A 3 0.608 -6.773 -1.545 1.00 0.90 H new ATOM 0 HA VAL A 3 2.160 -7.066 0.994 1.00 0.93 H new ATOM 0 HB VAL A 3 2.065 -9.512 0.180 1.00 1.45 H new ATOM 0 HG11 VAL A 3 -0.436 -9.715 0.546 1.00 1.70 H new ATOM 0 HG12 VAL A 3 0.269 -8.529 1.670 1.00 1.70 H new ATOM 0 HG13 VAL A 3 -0.610 -7.973 0.226 1.00 1.70 H new ATOM 0 HG21 VAL A 3 0.526 -10.050 -1.714 1.00 2.01 H new ATOM 0 HG22 VAL A 3 0.294 -8.311 -2.017 1.00 2.01 H new ATOM 0 HG23 VAL A 3 1.893 -9.053 -2.268 1.00 2.01 H new ATOM 43 N GLU A 4 4.028 -8.412 -1.069 1.00 0.53 N ATOM 44 CA GLU A 4 5.441 -8.448 -1.597 1.00 0.43 C ATOM 45 C GLU A 4 5.658 -7.567 -2.865 1.00 0.63 C ATOM 46 O GLU A 4 5.845 -7.954 -3.999 1.00 1.71 O ATOM 47 CB GLU A 4 5.779 -9.956 -1.860 1.00 0.98 C ATOM 48 CG GLU A 4 4.658 -10.697 -2.714 1.00 0.76 C ATOM 49 CD GLU A 4 3.469 -11.229 -1.939 1.00 1.49 C ATOM 50 OE1 GLU A 4 3.449 -11.167 -0.724 1.00 1.76 O ATOM 51 OE2 GLU A 4 2.559 -11.711 -2.579 1.00 2.59 O ATOM 0 H GLU A 4 3.541 -9.305 -1.137 1.00 0.53 H new ATOM 0 HA GLU A 4 6.119 -8.013 -0.862 1.00 0.43 H new ATOM 0 HB2 GLU A 4 6.733 -10.024 -2.383 1.00 0.98 H new ATOM 0 HB3 GLU A 4 5.901 -10.469 -0.906 1.00 0.98 H new ATOM 0 HG2 GLU A 4 4.291 -10.005 -3.472 1.00 0.76 H new ATOM 0 HG3 GLU A 4 5.124 -11.530 -3.241 1.00 0.76 H new ATOM 58 N GLN A 5 5.611 -6.320 -2.533 1.00 0.68 N ATOM 59 CA GLN A 5 5.766 -5.154 -3.438 1.00 0.53 C ATOM 60 C GLN A 5 5.737 -3.873 -2.566 1.00 0.49 C ATOM 61 O GLN A 5 6.467 -2.951 -2.829 1.00 0.75 O ATOM 62 CB GLN A 5 4.610 -5.154 -4.498 1.00 0.39 C ATOM 63 CG GLN A 5 3.197 -4.912 -3.878 1.00 1.28 C ATOM 64 CD GLN A 5 2.220 -4.503 -4.967 1.00 1.84 C ATOM 65 OE1 GLN A 5 2.367 -3.489 -5.610 1.00 2.46 O ATOM 66 NE2 GLN A 5 1.203 -5.231 -5.233 1.00 2.13 N ATOM 0 H GLN A 5 5.454 -6.035 -1.566 1.00 0.68 H new ATOM 0 HA GLN A 5 6.709 -5.199 -3.982 1.00 0.53 H new ATOM 0 HB2 GLN A 5 4.809 -4.382 -5.241 1.00 0.39 H new ATOM 0 HB3 GLN A 5 4.609 -6.109 -5.023 1.00 0.39 H new ATOM 0 HG2 GLN A 5 2.847 -5.818 -3.384 1.00 1.28 H new ATOM 0 HG3 GLN A 5 3.253 -4.135 -3.116 1.00 1.28 H new ATOM 0 HE21 GLN A 5 1.044 -6.094 -4.713 1.00 2.13 H new ATOM 0 HE22 GLN A 5 0.551 -4.949 -5.965 1.00 2.13 H new ATOM 75 N CYS A 6 4.909 -3.845 -1.550 1.00 0.36 N ATOM 76 CA CYS A 6 4.800 -2.637 -0.641 1.00 0.75 C ATOM 77 C CYS A 6 5.358 -2.954 0.753 1.00 0.86 C ATOM 78 O CYS A 6 5.884 -2.141 1.479 1.00 1.04 O ATOM 79 CB CYS A 6 3.319 -2.256 -0.545 1.00 0.89 C ATOM 80 SG CYS A 6 2.440 -1.947 -2.096 1.00 1.12 S ATOM 0 H CYS A 6 4.290 -4.616 -1.300 1.00 0.36 H new ATOM 0 HA CYS A 6 5.382 -1.810 -1.048 1.00 0.75 H new ATOM 0 HB2 CYS A 6 2.799 -3.054 -0.016 1.00 0.89 H new ATOM 0 HB3 CYS A 6 3.240 -1.361 0.072 1.00 0.89 H new ATOM 86 N CYS A 7 5.198 -4.197 1.070 1.00 0.80 N ATOM 87 CA CYS A 7 5.646 -4.774 2.362 1.00 0.95 C ATOM 88 C CYS A 7 6.737 -5.838 2.061 1.00 0.98 C ATOM 89 O CYS A 7 6.783 -6.916 2.615 1.00 1.77 O ATOM 90 CB CYS A 7 4.338 -5.274 2.940 1.00 1.07 C ATOM 91 SG CYS A 7 4.381 -6.329 4.412 1.00 1.36 S ATOM 0 H CYS A 7 4.751 -4.875 0.453 1.00 0.80 H new ATOM 0 HA CYS A 7 6.133 -4.115 3.081 1.00 0.95 H new ATOM 0 HB2 CYS A 7 3.727 -4.403 3.176 1.00 1.07 H new ATOM 0 HB3 CYS A 7 3.819 -5.824 2.155 1.00 1.07 H new ATOM 97 N THR A 8 7.566 -5.400 1.148 1.00 0.83 N ATOM 98 CA THR A 8 8.785 -6.094 0.542 1.00 0.90 C ATOM 99 C THR A 8 8.922 -5.739 -0.957 1.00 0.98 C ATOM 100 O THR A 8 8.261 -6.308 -1.800 1.00 2.01 O ATOM 101 CB THR A 8 8.675 -7.635 0.675 1.00 0.87 C ATOM 102 OG1 THR A 8 9.110 -7.852 2.001 1.00 1.59 O ATOM 103 CG2 THR A 8 9.772 -8.385 -0.034 1.00 1.05 C ATOM 0 H THR A 8 7.437 -4.473 0.742 1.00 0.83 H new ATOM 0 HA THR A 8 9.661 -5.746 1.089 1.00 0.90 H new ATOM 0 HB THR A 8 7.686 -7.941 0.333 1.00 0.87 H new ATOM 0 HG1 THR A 8 8.399 -7.594 2.625 1.00 1.59 H new ATOM 0 HG21 THR A 8 9.628 -9.457 0.104 1.00 1.05 H new ATOM 0 HG22 THR A 8 9.745 -8.149 -1.098 1.00 1.05 H new ATOM 0 HG23 THR A 8 10.738 -8.093 0.378 1.00 1.05 H new ATOM 111 N SER A 9 9.782 -4.787 -1.220 1.00 1.53 N ATOM 112 CA SER A 9 10.143 -4.202 -2.586 1.00 1.55 C ATOM 113 C SER A 9 9.666 -2.728 -2.587 1.00 1.67 C ATOM 114 O SER A 9 9.425 -2.205 -1.521 1.00 2.31 O ATOM 115 CB SER A 9 9.443 -4.906 -3.762 1.00 1.60 C ATOM 116 OG SER A 9 10.133 -4.398 -4.908 1.00 1.94 O ATOM 0 H SER A 9 10.309 -4.338 -0.471 1.00 1.53 H new ATOM 0 HA SER A 9 11.218 -4.322 -2.724 1.00 1.55 H new ATOM 0 HB2 SER A 9 9.528 -5.990 -3.690 1.00 1.60 H new ATOM 0 HB3 SER A 9 8.379 -4.671 -3.796 1.00 1.60 H new ATOM 0 HG SER A 9 9.755 -4.795 -5.720 1.00 1.94 H new ATOM 122 N ILE A 10 9.532 -2.075 -3.711 1.00 1.30 N ATOM 123 CA ILE A 10 9.065 -0.627 -3.668 1.00 1.31 C ATOM 124 C ILE A 10 7.893 -0.158 -4.587 1.00 1.33 C ATOM 125 O ILE A 10 7.972 0.693 -5.452 1.00 2.16 O ATOM 126 CB ILE A 10 10.321 0.289 -3.904 1.00 1.46 C ATOM 127 CG1 ILE A 10 10.822 0.388 -5.364 1.00 2.39 C ATOM 128 CG2 ILE A 10 11.464 -0.194 -3.004 1.00 1.87 C ATOM 129 CD1 ILE A 10 10.997 -1.000 -6.036 1.00 2.36 C ATOM 0 H ILE A 10 9.716 -2.454 -4.640 1.00 1.30 H new ATOM 0 HA ILE A 10 8.609 -0.539 -2.682 1.00 1.31 H new ATOM 0 HB ILE A 10 9.993 1.298 -3.654 1.00 1.46 H new ATOM 0 HG12 ILE A 10 10.117 0.982 -5.946 1.00 2.39 H new ATOM 0 HG13 ILE A 10 11.775 0.917 -5.381 1.00 2.39 H new ATOM 0 HG21 ILE A 10 12.341 0.435 -3.160 1.00 1.87 H new ATOM 0 HG22 ILE A 10 11.155 -0.134 -1.960 1.00 1.87 H new ATOM 0 HG23 ILE A 10 11.710 -1.227 -3.251 1.00 1.87 H new ATOM 0 HD11 ILE A 10 11.350 -0.867 -7.059 1.00 2.36 H new ATOM 0 HD12 ILE A 10 11.724 -1.587 -5.474 1.00 2.36 H new ATOM 0 HD13 ILE A 10 10.040 -1.522 -6.048 1.00 2.36 H new ATOM 141 N CYS A 11 6.769 -0.749 -4.357 1.00 0.41 N ATOM 142 CA CYS A 11 5.516 -0.459 -5.110 1.00 0.33 C ATOM 143 C CYS A 11 5.075 1.025 -5.049 1.00 0.59 C ATOM 144 O CYS A 11 4.376 1.463 -4.162 1.00 1.02 O ATOM 145 CB CYS A 11 4.424 -1.345 -4.539 1.00 0.36 C ATOM 146 SG CYS A 11 3.872 -0.855 -2.893 1.00 0.94 S ATOM 0 H CYS A 11 6.655 -1.463 -3.638 1.00 0.41 H new ATOM 0 HA CYS A 11 5.703 -0.664 -6.164 1.00 0.33 H new ATOM 0 HB2 CYS A 11 3.570 -1.334 -5.216 1.00 0.36 H new ATOM 0 HB3 CYS A 11 4.787 -2.372 -4.499 1.00 0.36 H new ATOM 152 N SER A 12 5.534 1.767 -6.001 1.00 0.90 N ATOM 153 CA SER A 12 5.201 3.250 -6.116 1.00 1.25 C ATOM 154 C SER A 12 3.788 3.762 -5.754 1.00 0.98 C ATOM 155 O SER A 12 2.868 3.024 -5.476 1.00 0.86 O ATOM 156 CB SER A 12 5.548 3.673 -7.540 1.00 1.87 C ATOM 157 OG SER A 12 5.450 5.099 -7.524 1.00 2.03 O ATOM 0 H SER A 12 6.147 1.421 -6.739 1.00 0.90 H new ATOM 0 HA SER A 12 5.794 3.711 -5.326 1.00 1.25 H new ATOM 0 HB2 SER A 12 6.550 3.347 -7.818 1.00 1.87 H new ATOM 0 HB3 SER A 12 4.859 3.236 -8.263 1.00 1.87 H new ATOM 0 HG SER A 12 5.450 5.437 -8.444 1.00 2.03 H new ATOM 163 N LEU A 13 3.624 5.056 -5.770 1.00 1.31 N ATOM 164 CA LEU A 13 2.307 5.693 -5.434 1.00 1.14 C ATOM 165 C LEU A 13 1.201 5.031 -6.252 1.00 0.97 C ATOM 166 O LEU A 13 0.218 4.548 -5.726 1.00 0.81 O ATOM 167 CB LEU A 13 2.447 7.206 -5.738 1.00 1.20 C ATOM 168 CG LEU A 13 1.097 7.930 -5.565 1.00 1.10 C ATOM 169 CD1 LEU A 13 0.593 7.775 -4.128 1.00 0.58 C ATOM 170 CD2 LEU A 13 1.333 9.412 -5.814 1.00 1.52 C ATOM 0 H LEU A 13 4.362 5.719 -6.007 1.00 1.31 H new ATOM 0 HA LEU A 13 2.040 5.563 -4.385 1.00 1.14 H new ATOM 0 HB2 LEU A 13 3.189 7.647 -5.072 1.00 1.20 H new ATOM 0 HB3 LEU A 13 2.810 7.344 -6.756 1.00 1.20 H new ATOM 0 HG LEU A 13 0.366 7.510 -6.256 1.00 1.10 H new ATOM 0 HD11 LEU A 13 -0.361 8.291 -4.019 1.00 0.58 H new ATOM 0 HD12 LEU A 13 0.461 6.717 -3.901 1.00 0.58 H new ATOM 0 HD13 LEU A 13 1.319 8.206 -3.439 1.00 0.58 H new ATOM 0 HD21 LEU A 13 0.394 9.954 -5.699 1.00 1.52 H new ATOM 0 HD22 LEU A 13 2.061 9.790 -5.096 1.00 1.52 H new ATOM 0 HD23 LEU A 13 1.713 9.555 -6.826 1.00 1.52 H new ATOM 182 N TYR A 14 1.446 5.016 -7.532 1.00 1.04 N ATOM 183 CA TYR A 14 0.434 4.393 -8.457 1.00 0.92 C ATOM 184 C TYR A 14 0.206 2.938 -8.045 1.00 0.75 C ATOM 185 O TYR A 14 -0.785 2.329 -8.404 1.00 0.66 O ATOM 186 CB TYR A 14 0.895 4.453 -9.962 1.00 1.11 C ATOM 187 CG TYR A 14 2.362 4.776 -10.078 1.00 1.31 C ATOM 188 CD1 TYR A 14 2.773 6.052 -9.788 1.00 2.14 C ATOM 189 CD2 TYR A 14 3.272 3.821 -10.438 1.00 1.75 C ATOM 190 CE1 TYR A 14 4.101 6.372 -9.853 1.00 2.40 C ATOM 191 CE2 TYR A 14 4.606 4.146 -10.503 1.00 1.79 C ATOM 192 CZ TYR A 14 5.019 5.422 -10.208 1.00 1.75 C ATOM 193 OH TYR A 14 6.348 5.759 -10.237 1.00 2.00 O ATOM 0 H TYR A 14 2.280 5.396 -7.979 1.00 1.04 H new ATOM 0 HA TYR A 14 -0.493 4.961 -8.375 1.00 0.92 H new ATOM 0 HB2 TYR A 14 0.693 3.496 -10.444 1.00 1.11 H new ATOM 0 HB3 TYR A 14 0.313 5.206 -10.492 1.00 1.11 H new ATOM 0 HD1 TYR A 14 2.049 6.803 -9.509 1.00 2.14 H new ATOM 0 HD2 TYR A 14 2.945 2.818 -10.670 1.00 1.75 H new ATOM 0 HE1 TYR A 14 4.425 7.376 -9.624 1.00 2.40 H new ATOM 0 HE2 TYR A 14 5.330 3.397 -10.786 1.00 1.79 H new ATOM 0 HH TYR A 14 6.877 4.979 -10.506 1.00 2.00 H new ATOM 203 N GLN A 15 1.118 2.349 -7.298 1.00 0.71 N ATOM 204 CA GLN A 15 0.794 0.934 -6.929 1.00 0.61 C ATOM 205 C GLN A 15 -0.044 0.962 -5.661 1.00 0.73 C ATOM 206 O GLN A 15 -1.063 0.318 -5.519 1.00 1.07 O ATOM 207 CB GLN A 15 2.082 0.139 -6.726 1.00 0.48 C ATOM 208 CG GLN A 15 2.817 0.092 -8.095 1.00 0.96 C ATOM 209 CD GLN A 15 4.084 -0.721 -8.022 1.00 1.55 C ATOM 210 OE1 GLN A 15 5.145 -0.263 -8.370 1.00 2.35 O ATOM 211 NE2 GLN A 15 4.084 -1.928 -7.580 1.00 2.03 N ATOM 0 H GLN A 15 1.994 2.743 -6.955 1.00 0.71 H new ATOM 0 HA GLN A 15 0.232 0.445 -7.725 1.00 0.61 H new ATOM 0 HB2 GLN A 15 2.709 0.610 -5.969 1.00 0.48 H new ATOM 0 HB3 GLN A 15 1.860 -0.869 -6.374 1.00 0.48 H new ATOM 0 HG2 GLN A 15 2.155 -0.334 -8.849 1.00 0.96 H new ATOM 0 HG3 GLN A 15 3.054 1.107 -8.415 1.00 0.96 H new ATOM 0 HE21 GLN A 15 3.212 -2.359 -7.274 1.00 2.03 H new ATOM 0 HE22 GLN A 15 4.956 -2.455 -7.535 1.00 2.03 H new ATOM 220 N LEU A 16 0.412 1.731 -4.741 1.00 0.71 N ATOM 221 CA LEU A 16 -0.320 1.861 -3.461 1.00 0.73 C ATOM 222 C LEU A 16 -1.810 2.220 -3.755 1.00 0.72 C ATOM 223 O LEU A 16 -2.693 1.662 -3.135 1.00 0.74 O ATOM 224 CB LEU A 16 0.435 2.937 -2.598 1.00 0.80 C ATOM 225 CG LEU A 16 1.824 2.339 -2.177 1.00 1.11 C ATOM 226 CD1 LEU A 16 2.575 3.337 -1.319 1.00 1.69 C ATOM 227 CD2 LEU A 16 1.670 1.078 -1.296 1.00 0.61 C ATOM 0 H LEU A 16 1.266 2.283 -4.812 1.00 0.71 H new ATOM 0 HA LEU A 16 -0.342 0.931 -2.893 1.00 0.73 H new ATOM 0 HB2 LEU A 16 0.573 3.855 -3.170 1.00 0.80 H new ATOM 0 HB3 LEU A 16 -0.151 3.196 -1.716 1.00 0.80 H new ATOM 0 HG LEU A 16 2.346 2.100 -3.104 1.00 1.11 H new ATOM 0 HD11 LEU A 16 3.538 2.916 -1.030 1.00 1.69 H new ATOM 0 HD12 LEU A 16 2.735 4.255 -1.884 1.00 1.69 H new ATOM 0 HD13 LEU A 16 1.993 3.559 -0.425 1.00 1.69 H new ATOM 0 HD21 LEU A 16 2.656 0.698 -1.029 1.00 0.61 H new ATOM 0 HD22 LEU A 16 1.121 1.332 -0.389 1.00 0.61 H new ATOM 0 HD23 LEU A 16 1.124 0.313 -1.848 1.00 0.61 H new ATOM 239 N GLU A 17 -2.074 3.101 -4.689 1.00 0.69 N ATOM 240 CA GLU A 17 -3.520 3.472 -5.000 1.00 0.60 C ATOM 241 C GLU A 17 -4.294 2.226 -5.529 1.00 0.58 C ATOM 242 O GLU A 17 -5.421 1.946 -5.159 1.00 0.55 O ATOM 243 CB GLU A 17 -3.508 4.635 -6.031 1.00 0.63 C ATOM 244 CG GLU A 17 -2.904 4.196 -7.384 1.00 1.10 C ATOM 245 CD GLU A 17 -2.762 5.328 -8.411 1.00 1.71 C ATOM 246 OE1 GLU A 17 -2.779 6.481 -8.024 1.00 2.03 O ATOM 247 OE2 GLU A 17 -2.622 4.936 -9.554 1.00 2.52 O ATOM 0 H GLU A 17 -1.372 3.582 -5.251 1.00 0.69 H new ATOM 0 HA GLU A 17 -4.038 3.803 -4.100 1.00 0.60 H new ATOM 0 HB2 GLU A 17 -4.526 4.994 -6.186 1.00 0.63 H new ATOM 0 HB3 GLU A 17 -2.933 5.470 -5.630 1.00 0.63 H new ATOM 0 HG2 GLU A 17 -1.922 3.759 -7.205 1.00 1.10 H new ATOM 0 HG3 GLU A 17 -3.529 3.411 -7.810 1.00 1.10 H new ATOM 254 N ASN A 18 -3.677 1.473 -6.398 1.00 0.60 N ATOM 255 CA ASN A 18 -4.298 0.221 -6.982 1.00 0.56 C ATOM 256 C ASN A 18 -5.071 -0.582 -5.874 1.00 0.62 C ATOM 257 O ASN A 18 -6.102 -1.181 -6.110 1.00 0.80 O ATOM 258 CB ASN A 18 -3.107 -0.559 -7.606 1.00 0.43 C ATOM 259 CG ASN A 18 -3.433 -1.920 -8.159 1.00 0.42 C ATOM 260 OD1 ASN A 18 -2.558 -2.651 -8.559 1.00 0.37 O ATOM 261 ND2 ASN A 18 -4.636 -2.364 -8.224 1.00 0.92 N ATOM 0 H ASN A 18 -2.739 1.670 -6.746 1.00 0.60 H new ATOM 0 HA ASN A 18 -5.052 0.426 -7.742 1.00 0.56 H new ATOM 0 HB2 ASN A 18 -2.681 0.045 -8.407 1.00 0.43 H new ATOM 0 HB3 ASN A 18 -2.333 -0.672 -6.846 1.00 0.43 H new ATOM 0 HD21 ASN A 18 -4.816 -3.295 -8.600 1.00 0.92 H new ATOM 0 HD22 ASN A 18 -5.411 -1.786 -7.899 1.00 0.92 H new ATOM 268 N TYR A 19 -4.505 -0.543 -4.702 1.00 0.59 N ATOM 269 CA TYR A 19 -5.040 -1.226 -3.460 1.00 0.66 C ATOM 270 C TYR A 19 -5.823 -0.162 -2.610 1.00 0.85 C ATOM 271 O TYR A 19 -6.836 -0.409 -1.974 1.00 0.93 O ATOM 272 CB TYR A 19 -3.749 -1.830 -2.790 1.00 0.80 C ATOM 273 CG TYR A 19 -2.905 -2.461 -3.921 1.00 1.02 C ATOM 274 CD1 TYR A 19 -3.491 -3.312 -4.836 1.00 1.86 C ATOM 275 CD2 TYR A 19 -1.562 -2.173 -4.056 1.00 1.61 C ATOM 276 CE1 TYR A 19 -2.751 -3.861 -5.859 1.00 2.61 C ATOM 277 CE2 TYR A 19 -0.828 -2.730 -5.088 1.00 1.99 C ATOM 278 CZ TYR A 19 -1.423 -3.573 -5.988 1.00 2.41 C ATOM 279 OH TYR A 19 -0.716 -4.126 -7.024 1.00 3.20 O ATOM 0 H TYR A 19 -3.637 -0.035 -4.533 1.00 0.59 H new ATOM 0 HA TYR A 19 -5.764 -2.025 -3.618 1.00 0.66 H new ATOM 0 HB2 TYR A 19 -3.183 -1.054 -2.274 1.00 0.80 H new ATOM 0 HB3 TYR A 19 -4.016 -2.579 -2.044 1.00 0.80 H new ATOM 0 HD1 TYR A 19 -4.541 -3.550 -4.749 1.00 1.86 H new ATOM 0 HD2 TYR A 19 -1.082 -1.509 -3.352 1.00 1.61 H new ATOM 0 HE1 TYR A 19 -3.226 -4.526 -6.566 1.00 2.61 H new ATOM 0 HE2 TYR A 19 0.222 -2.498 -5.184 1.00 1.99 H new ATOM 0 HH TYR A 19 -1.082 -3.809 -7.876 1.00 3.20 H new ATOM 289 N CYS A 20 -5.293 1.021 -2.642 1.00 0.95 N ATOM 290 CA CYS A 20 -5.838 2.228 -1.941 1.00 1.16 C ATOM 291 C CYS A 20 -6.613 3.035 -3.021 1.00 1.50 C ATOM 292 O CYS A 20 -6.259 4.116 -3.443 1.00 2.23 O ATOM 293 CB CYS A 20 -4.660 2.995 -1.389 1.00 1.13 C ATOM 294 SG CYS A 20 -5.041 4.523 -0.509 1.00 1.42 S ATOM 0 H CYS A 20 -4.439 1.220 -3.164 1.00 0.95 H new ATOM 0 HA CYS A 20 -6.509 1.998 -1.113 1.00 1.16 H new ATOM 0 HB2 CYS A 20 -4.111 2.339 -0.713 1.00 1.13 H new ATOM 0 HB3 CYS A 20 -3.990 3.234 -2.215 1.00 1.13 H new ATOM 300 N ASN A 21 -7.672 2.409 -3.424 1.00 0.93 N ATOM 301 CA ASN A 21 -8.610 2.957 -4.467 1.00 1.10 C ATOM 302 C ASN A 21 -8.848 4.500 -4.512 1.00 2.15 C ATOM 303 O ASN A 21 -8.957 5.076 -5.584 1.00 3.50 O ATOM 304 CB ASN A 21 -9.913 2.159 -4.251 1.00 0.47 C ATOM 305 CG ASN A 21 -9.626 0.665 -4.260 1.00 0.85 C ATOM 306 OD1 ASN A 21 -10.443 -0.143 -3.897 1.00 1.53 O ATOM 307 ND2 ASN A 21 -8.492 0.193 -4.651 1.00 1.09 N ATOM 0 H ASN A 21 -7.950 1.496 -3.064 1.00 0.93 H new ATOM 0 HA ASN A 21 -8.154 2.827 -5.448 1.00 1.10 H new ATOM 0 HB2 ASN A 21 -10.368 2.443 -3.302 1.00 0.47 H new ATOM 0 HB3 ASN A 21 -10.631 2.403 -5.034 1.00 0.47 H new ATOM 0 HD21 ASN A 21 -8.328 -0.814 -4.641 1.00 1.09 H new ATOM 0 HD22 ASN A 21 -7.759 0.826 -4.970 1.00 1.09 H new ATOM 315 N PHE B 1 9.986 8.535 -4.839 1.00 2.31 N ATOM 316 CA PHE B 1 9.052 7.489 -4.304 1.00 1.52 C ATOM 317 C PHE B 1 9.423 6.045 -4.733 1.00 1.84 C ATOM 318 O PHE B 1 8.607 5.291 -5.224 1.00 1.83 O ATOM 319 CB PHE B 1 7.615 7.847 -4.784 1.00 1.15 C ATOM 320 CG PHE B 1 7.233 9.249 -4.303 1.00 0.95 C ATOM 321 CD1 PHE B 1 7.565 10.356 -5.053 1.00 2.06 C ATOM 322 CD2 PHE B 1 6.565 9.421 -3.113 1.00 0.97 C ATOM 323 CE1 PHE B 1 7.233 11.621 -4.620 1.00 2.42 C ATOM 324 CE2 PHE B 1 6.229 10.685 -2.674 1.00 1.49 C ATOM 325 CZ PHE B 1 6.564 11.786 -3.428 1.00 1.95 C ATOM 0 H1 PHE B 1 9.496 9.451 -4.877 1.00 2.31 H new ATOM 0 H2 PHE B 1 10.815 8.612 -4.216 1.00 2.31 H new ATOM 0 H3 PHE B 1 10.295 8.268 -5.795 1.00 2.31 H new ATOM 0 HA PHE B 1 9.123 7.494 -3.216 1.00 1.52 H new ATOM 0 HB2 PHE B 1 7.565 7.801 -5.872 1.00 1.15 H new ATOM 0 HB3 PHE B 1 6.903 7.116 -4.401 1.00 1.15 H new ATOM 0 HD1 PHE B 1 8.090 10.231 -5.988 1.00 2.06 H new ATOM 0 HD2 PHE B 1 6.301 8.560 -2.517 1.00 0.97 H new ATOM 0 HE1 PHE B 1 7.497 12.483 -5.215 1.00 2.42 H new ATOM 0 HE2 PHE B 1 5.703 10.810 -1.739 1.00 1.49 H new ATOM 0 HZ PHE B 1 6.303 12.777 -3.086 1.00 1.95 H new ATOM 335 N VAL B 2 10.667 5.699 -4.548 1.00 2.53 N ATOM 336 CA VAL B 2 11.194 4.351 -4.893 1.00 3.13 C ATOM 337 C VAL B 2 11.838 3.519 -3.742 1.00 3.24 C ATOM 338 O VAL B 2 12.875 2.896 -3.851 1.00 4.35 O ATOM 339 CB VAL B 2 12.211 4.517 -6.000 1.00 4.22 C ATOM 340 CG1 VAL B 2 11.579 5.149 -7.251 1.00 4.96 C ATOM 341 CG2 VAL B 2 13.405 5.396 -5.570 1.00 4.48 C ATOM 0 H VAL B 2 11.369 6.326 -4.154 1.00 2.53 H new ATOM 0 HA VAL B 2 10.316 3.772 -5.179 1.00 3.13 H new ATOM 0 HB VAL B 2 12.569 3.513 -6.227 1.00 4.22 H new ATOM 0 HG11 VAL B 2 12.337 5.254 -8.028 1.00 4.96 H new ATOM 0 HG12 VAL B 2 10.774 4.510 -7.614 1.00 4.96 H new ATOM 0 HG13 VAL B 2 11.178 6.131 -7.000 1.00 4.96 H new ATOM 0 HG21 VAL B 2 14.108 5.486 -6.398 1.00 4.48 H new ATOM 0 HG22 VAL B 2 13.046 6.386 -5.290 1.00 4.48 H new ATOM 0 HG23 VAL B 2 13.906 4.938 -4.717 1.00 4.48 H new ATOM 351 N ASN B 3 11.171 3.541 -2.639 1.00 2.16 N ATOM 352 CA ASN B 3 11.619 2.806 -1.395 1.00 2.39 C ATOM 353 C ASN B 3 10.590 1.873 -0.711 1.00 1.37 C ATOM 354 O ASN B 3 10.919 0.892 -0.085 1.00 1.99 O ATOM 355 CB ASN B 3 12.119 3.894 -0.409 1.00 3.13 C ATOM 356 CG ASN B 3 11.003 4.873 -0.118 1.00 2.86 C ATOM 357 OD1 ASN B 3 9.954 4.528 0.363 1.00 2.83 O ATOM 358 ND2 ASN B 3 11.140 6.119 -0.379 1.00 3.02 N ATOM 0 H ASN B 3 10.296 4.053 -2.523 1.00 2.16 H new ATOM 0 HA ASN B 3 12.390 2.100 -1.703 1.00 2.39 H new ATOM 0 HB2 ASN B 3 12.459 3.430 0.517 1.00 3.13 H new ATOM 0 HB3 ASN B 3 12.974 4.419 -0.835 1.00 3.13 H new ATOM 0 HD21 ASN B 3 10.380 6.769 -0.179 1.00 3.02 H new ATOM 0 HD22 ASN B 3 12.010 6.462 -0.787 1.00 3.02 H new ATOM 365 N GLN B 4 9.372 2.253 -0.866 1.00 0.42 N ATOM 366 CA GLN B 4 8.159 1.561 -0.316 1.00 1.70 C ATOM 367 C GLN B 4 8.189 0.166 0.414 1.00 1.21 C ATOM 368 O GLN B 4 7.593 -0.802 -0.007 1.00 1.29 O ATOM 369 CB GLN B 4 7.099 1.456 -1.437 1.00 3.51 C ATOM 370 CG GLN B 4 6.676 2.810 -2.102 1.00 4.14 C ATOM 371 CD GLN B 4 7.748 3.402 -2.995 1.00 3.28 C ATOM 372 OE1 GLN B 4 8.531 4.236 -2.604 1.00 2.87 O ATOM 373 NE2 GLN B 4 7.862 3.025 -4.212 1.00 3.30 N ATOM 0 H GLN B 4 9.134 3.090 -1.398 1.00 0.42 H new ATOM 0 HA GLN B 4 7.968 2.224 0.528 1.00 1.70 H new ATOM 0 HB2 GLN B 4 7.483 0.795 -2.214 1.00 3.51 H new ATOM 0 HB3 GLN B 4 6.208 0.981 -1.026 1.00 3.51 H new ATOM 0 HG2 GLN B 4 5.771 2.651 -2.689 1.00 4.14 H new ATOM 0 HG3 GLN B 4 6.427 3.528 -1.321 1.00 4.14 H new ATOM 0 HE21 GLN B 4 7.226 2.323 -4.590 1.00 3.30 H new ATOM 0 HE22 GLN B 4 8.589 3.426 -4.804 1.00 3.30 H new ATOM 382 N HIS B 5 8.886 0.136 1.507 1.00 1.01 N ATOM 383 CA HIS B 5 9.041 -1.097 2.380 1.00 0.59 C ATOM 384 C HIS B 5 8.250 -0.879 3.707 1.00 0.71 C ATOM 385 O HIS B 5 8.766 -0.790 4.805 1.00 0.79 O ATOM 386 CB HIS B 5 10.554 -1.336 2.695 1.00 0.62 C ATOM 387 CG HIS B 5 11.201 -2.185 1.617 1.00 0.61 C ATOM 388 ND1 HIS B 5 11.422 -1.780 0.427 1.00 0.69 N ATOM 389 CD2 HIS B 5 11.678 -3.478 1.628 1.00 1.73 C ATOM 390 CE1 HIS B 5 11.986 -2.713 -0.271 1.00 0.42 C ATOM 391 NE2 HIS B 5 12.165 -3.794 0.445 1.00 1.61 N ATOM 0 H HIS B 5 9.387 0.949 1.864 1.00 1.01 H new ATOM 0 HA HIS B 5 8.649 -1.970 1.858 1.00 0.59 H new ATOM 0 HB2 HIS B 5 11.070 -0.379 2.769 1.00 0.62 H new ATOM 0 HB3 HIS B 5 10.655 -1.829 3.662 1.00 0.62 H new ATOM 0 HD1 HIS B 5 11.187 -0.852 0.075 1.00 0.69 H new ATOM 0 HD2 HIS B 5 11.656 -4.137 2.483 1.00 1.73 H new ATOM 0 HE1 HIS B 5 12.271 -2.613 -1.308 1.00 0.42 H new ATOM 399 N LEU B 6 6.966 -0.805 3.551 1.00 0.75 N ATOM 400 CA LEU B 6 5.996 -0.588 4.677 1.00 0.87 C ATOM 401 C LEU B 6 5.216 -1.905 4.908 1.00 0.83 C ATOM 402 O LEU B 6 4.355 -2.277 4.142 1.00 1.06 O ATOM 403 CB LEU B 6 5.067 0.568 4.256 1.00 0.94 C ATOM 404 CG LEU B 6 5.725 1.984 4.280 1.00 0.94 C ATOM 405 CD1 LEU B 6 7.086 2.043 3.597 1.00 1.33 C ATOM 406 CD2 LEU B 6 4.833 2.921 3.472 1.00 1.55 C ATOM 0 H LEU B 6 6.515 -0.890 2.640 1.00 0.75 H new ATOM 0 HA LEU B 6 6.489 -0.325 5.613 1.00 0.87 H new ATOM 0 HB2 LEU B 6 4.700 0.371 3.249 1.00 0.94 H new ATOM 0 HB3 LEU B 6 4.199 0.576 4.915 1.00 0.94 H new ATOM 0 HG LEU B 6 5.844 2.252 5.330 1.00 0.94 H new ATOM 0 HD11 LEU B 6 7.478 3.058 3.655 1.00 1.33 H new ATOM 0 HD12 LEU B 6 7.773 1.359 4.096 1.00 1.33 H new ATOM 0 HD13 LEU B 6 6.981 1.754 2.551 1.00 1.33 H new ATOM 0 HD21 LEU B 6 5.265 3.922 3.469 1.00 1.55 H new ATOM 0 HD22 LEU B 6 4.755 2.556 2.448 1.00 1.55 H new ATOM 0 HD23 LEU B 6 3.841 2.956 3.921 1.00 1.55 H new ATOM 418 N CYS B 7 5.522 -2.587 5.969 1.00 0.66 N ATOM 419 CA CYS B 7 4.819 -3.888 6.258 1.00 0.70 C ATOM 420 C CYS B 7 3.883 -3.903 7.498 1.00 0.99 C ATOM 421 O CYS B 7 4.151 -4.510 8.513 1.00 2.44 O ATOM 422 CB CYS B 7 5.952 -4.946 6.356 1.00 0.57 C ATOM 423 SG CYS B 7 5.502 -6.692 6.197 1.00 0.64 S ATOM 0 H CYS B 7 6.225 -2.312 6.655 1.00 0.66 H new ATOM 0 HA CYS B 7 4.109 -4.095 5.457 1.00 0.70 H new ATOM 0 HB2 CYS B 7 6.688 -4.719 5.584 1.00 0.57 H new ATOM 0 HB3 CYS B 7 6.448 -4.816 7.318 1.00 0.57 H new ATOM 429 N GLY B 8 2.783 -3.211 7.363 1.00 0.70 N ATOM 430 CA GLY B 8 1.755 -3.119 8.467 1.00 0.66 C ATOM 431 C GLY B 8 1.166 -1.739 8.726 1.00 0.67 C ATOM 432 O GLY B 8 0.436 -1.197 7.924 1.00 0.69 O ATOM 0 H GLY B 8 2.540 -2.691 6.520 1.00 0.70 H new ATOM 0 HA2 GLY B 8 0.938 -3.801 8.232 1.00 0.66 H new ATOM 0 HA3 GLY B 8 2.212 -3.475 9.390 1.00 0.66 H new ATOM 436 N ASP B 9 1.513 -1.196 9.835 1.00 0.67 N ATOM 437 CA ASP B 9 1.037 0.147 10.281 1.00 0.69 C ATOM 438 C ASP B 9 1.244 1.258 9.211 1.00 0.79 C ATOM 439 O ASP B 9 0.340 1.943 8.772 1.00 0.88 O ATOM 440 CB ASP B 9 1.825 0.401 11.588 1.00 0.79 C ATOM 441 CG ASP B 9 3.286 0.594 11.226 1.00 1.69 C ATOM 442 OD1 ASP B 9 3.835 -0.351 10.691 1.00 1.66 O ATOM 443 OD2 ASP B 9 3.752 1.679 11.479 1.00 2.80 O ATOM 0 H ASP B 9 2.144 -1.645 10.499 1.00 0.67 H new ATOM 0 HA ASP B 9 -0.041 0.171 10.440 1.00 0.69 H new ATOM 0 HB2 ASP B 9 1.440 1.283 12.100 1.00 0.79 H new ATOM 0 HB3 ASP B 9 1.710 -0.440 12.272 1.00 0.79 H new ATOM 448 N HIS B 10 2.455 1.398 8.777 1.00 0.87 N ATOM 449 CA HIS B 10 2.723 2.452 7.757 1.00 1.13 C ATOM 450 C HIS B 10 2.176 2.056 6.373 1.00 0.97 C ATOM 451 O HIS B 10 2.215 2.814 5.430 1.00 1.07 O ATOM 452 CB HIS B 10 4.241 2.671 7.782 1.00 1.43 C ATOM 453 CG HIS B 10 4.470 4.157 7.543 1.00 2.37 C ATOM 454 ND1 HIS B 10 4.038 5.052 8.357 1.00 3.08 N ATOM 455 CD2 HIS B 10 5.094 4.876 6.548 1.00 3.10 C ATOM 456 CE1 HIS B 10 4.353 6.235 7.927 1.00 3.83 C ATOM 457 NE2 HIS B 10 5.013 6.168 6.799 1.00 3.79 N ATOM 0 H HIS B 10 3.260 0.845 9.072 1.00 0.87 H new ATOM 0 HA HIS B 10 2.206 3.385 7.982 1.00 1.13 H new ATOM 0 HB2 HIS B 10 4.661 2.363 8.740 1.00 1.43 H new ATOM 0 HB3 HIS B 10 4.731 2.075 7.012 1.00 1.43 H new ATOM 0 HD2 HIS B 10 5.580 4.444 5.686 1.00 3.10 H new ATOM 0 HE1 HIS B 10 4.103 7.155 8.434 1.00 3.83 H new ATOM 0 HE2 HIS B 10 5.381 6.939 6.241 1.00 3.79 H new ATOM 465 N LEU B 11 1.654 0.866 6.279 1.00 0.85 N ATOM 466 CA LEU B 11 1.078 0.366 4.985 1.00 0.77 C ATOM 467 C LEU B 11 -0.413 0.758 5.068 1.00 0.79 C ATOM 468 O LEU B 11 -0.953 1.393 4.184 1.00 0.87 O ATOM 469 CB LEU B 11 1.310 -1.156 4.943 1.00 0.74 C ATOM 470 CG LEU B 11 0.830 -1.752 3.621 1.00 0.63 C ATOM 471 CD1 LEU B 11 1.718 -1.249 2.474 1.00 0.30 C ATOM 472 CD2 LEU B 11 1.011 -3.262 3.733 1.00 0.76 C ATOM 0 H LEU B 11 1.598 0.203 7.052 1.00 0.85 H new ATOM 0 HA LEU B 11 1.519 0.777 4.077 1.00 0.77 H new ATOM 0 HB2 LEU B 11 2.371 -1.369 5.077 1.00 0.74 H new ATOM 0 HB3 LEU B 11 0.783 -1.630 5.771 1.00 0.74 H new ATOM 0 HG LEU B 11 -0.205 -1.473 3.425 1.00 0.63 H new ATOM 0 HD11 LEU B 11 1.373 -1.676 1.532 1.00 0.30 H new ATOM 0 HD12 LEU B 11 1.663 -0.162 2.421 1.00 0.30 H new ATOM 0 HD13 LEU B 11 2.750 -1.552 2.653 1.00 0.30 H new ATOM 0 HD21 LEU B 11 0.681 -3.738 2.809 1.00 0.76 H new ATOM 0 HD22 LEU B 11 2.063 -3.491 3.903 1.00 0.76 H new ATOM 0 HD23 LEU B 11 0.418 -3.639 4.567 1.00 0.76 H new ATOM 484 N VAL B 12 -1.061 0.376 6.133 1.00 0.74 N ATOM 485 CA VAL B 12 -2.512 0.739 6.290 1.00 0.77 C ATOM 486 C VAL B 12 -2.625 2.272 6.136 1.00 0.82 C ATOM 487 O VAL B 12 -3.413 2.772 5.355 1.00 0.86 O ATOM 488 CB VAL B 12 -3.031 0.308 7.697 1.00 0.69 C ATOM 489 CG1 VAL B 12 -2.174 0.855 8.820 1.00 0.69 C ATOM 490 CG2 VAL B 12 -4.415 0.947 7.858 1.00 0.72 C ATOM 0 H VAL B 12 -0.661 -0.166 6.898 1.00 0.74 H new ATOM 0 HA VAL B 12 -3.114 0.228 5.539 1.00 0.77 H new ATOM 0 HB VAL B 12 -3.026 -0.780 7.754 1.00 0.69 H new ATOM 0 HG11 VAL B 12 -2.577 0.527 9.778 1.00 0.69 H new ATOM 0 HG12 VAL B 12 -1.153 0.488 8.711 1.00 0.69 H new ATOM 0 HG13 VAL B 12 -2.174 1.944 8.780 1.00 0.69 H new ATOM 0 HG21 VAL B 12 -4.829 0.678 8.830 1.00 0.72 H new ATOM 0 HG22 VAL B 12 -4.325 2.031 7.789 1.00 0.72 H new ATOM 0 HG23 VAL B 12 -5.076 0.587 7.070 1.00 0.72 H new ATOM 500 N GLU B 13 -1.810 2.954 6.899 1.00 0.85 N ATOM 501 CA GLU B 13 -1.755 4.426 6.904 1.00 0.89 C ATOM 502 C GLU B 13 -1.457 4.868 5.469 1.00 0.68 C ATOM 503 O GLU B 13 -2.039 5.783 4.913 1.00 0.89 O ATOM 504 CB GLU B 13 -0.671 4.734 7.923 1.00 0.99 C ATOM 505 CG GLU B 13 -0.445 6.239 7.944 1.00 1.87 C ATOM 506 CD GLU B 13 -1.706 7.015 8.305 1.00 3.10 C ATOM 507 OE1 GLU B 13 -2.127 6.850 9.433 1.00 3.12 O ATOM 508 OE2 GLU B 13 -2.165 7.713 7.422 1.00 4.31 O ATOM 0 H GLU B 13 -1.153 2.517 7.546 1.00 0.85 H new ATOM 0 HA GLU B 13 -2.665 4.956 7.186 1.00 0.89 H new ATOM 0 HB2 GLU B 13 -0.968 4.381 8.911 1.00 0.99 H new ATOM 0 HB3 GLU B 13 0.252 4.215 7.663 1.00 0.99 H new ATOM 0 HG2 GLU B 13 0.341 6.475 8.662 1.00 1.87 H new ATOM 0 HG3 GLU B 13 -0.091 6.563 6.966 1.00 1.87 H new ATOM 515 N ALA B 14 -0.535 4.174 4.848 1.00 0.37 N ATOM 516 CA ALA B 14 -0.224 4.569 3.462 1.00 0.29 C ATOM 517 C ALA B 14 -1.533 4.583 2.659 1.00 0.29 C ATOM 518 O ALA B 14 -1.852 5.538 1.977 1.00 0.33 O ATOM 519 CB ALA B 14 0.807 3.576 2.857 1.00 0.49 C ATOM 0 H ALA B 14 -0.010 3.387 5.229 1.00 0.37 H new ATOM 0 HA ALA B 14 0.219 5.564 3.431 1.00 0.29 H new ATOM 0 HB1 ALA B 14 1.036 3.869 1.832 1.00 0.49 H new ATOM 0 HB2 ALA B 14 1.720 3.592 3.452 1.00 0.49 H new ATOM 0 HB3 ALA B 14 0.389 2.569 2.862 1.00 0.49 H new ATOM 525 N LEU B 15 -2.274 3.523 2.790 1.00 0.41 N ATOM 526 CA LEU B 15 -3.569 3.454 2.047 1.00 0.50 C ATOM 527 C LEU B 15 -4.731 4.180 2.809 1.00 0.53 C ATOM 528 O LEU B 15 -5.890 3.810 2.740 1.00 1.56 O ATOM 529 CB LEU B 15 -3.954 1.977 1.823 1.00 0.82 C ATOM 530 CG LEU B 15 -2.846 1.044 1.271 1.00 1.29 C ATOM 531 CD1 LEU B 15 -3.588 -0.090 0.546 1.00 2.48 C ATOM 532 CD2 LEU B 15 -1.836 1.711 0.312 1.00 2.41 C ATOM 0 H LEU B 15 -2.050 2.712 3.367 1.00 0.41 H new ATOM 0 HA LEU B 15 -3.428 3.964 1.094 1.00 0.50 H new ATOM 0 HB2 LEU B 15 -4.301 1.568 2.772 1.00 0.82 H new ATOM 0 HB3 LEU B 15 -4.799 1.946 1.135 1.00 0.82 H new ATOM 0 HG LEU B 15 -2.230 0.709 2.106 1.00 1.29 H new ATOM 0 HD11 LEU B 15 -2.864 -0.790 0.129 1.00 2.48 H new ATOM 0 HD12 LEU B 15 -4.233 -0.613 1.252 1.00 2.48 H new ATOM 0 HD13 LEU B 15 -4.194 0.327 -0.258 1.00 2.48 H new ATOM 0 HD21 LEU B 15 -1.104 0.973 -0.016 1.00 2.41 H new ATOM 0 HD22 LEU B 15 -2.365 2.108 -0.555 1.00 2.41 H new ATOM 0 HD23 LEU B 15 -1.325 2.523 0.829 1.00 2.41 H new ATOM 544 N TYR B 16 -4.364 5.198 3.527 1.00 0.75 N ATOM 545 CA TYR B 16 -5.296 6.066 4.334 1.00 0.53 C ATOM 546 C TYR B 16 -5.025 7.485 3.783 1.00 0.61 C ATOM 547 O TYR B 16 -5.920 8.215 3.407 1.00 0.67 O ATOM 548 CB TYR B 16 -4.925 5.953 5.831 1.00 0.30 C ATOM 549 CG TYR B 16 -5.799 6.841 6.732 1.00 1.13 C ATOM 550 CD1 TYR B 16 -7.021 7.368 6.350 1.00 2.30 C ATOM 551 CD2 TYR B 16 -5.328 7.125 7.993 1.00 1.37 C ATOM 552 CE1 TYR B 16 -7.743 8.162 7.226 1.00 3.03 C ATOM 553 CE2 TYR B 16 -6.053 7.915 8.858 1.00 2.02 C ATOM 554 CZ TYR B 16 -7.260 8.435 8.477 1.00 2.72 C ATOM 555 OH TYR B 16 -7.972 9.229 9.342 1.00 3.51 O ATOM 0 H TYR B 16 -3.390 5.491 3.598 1.00 0.75 H new ATOM 0 HA TYR B 16 -6.348 5.792 4.256 1.00 0.53 H new ATOM 0 HB2 TYR B 16 -5.023 4.915 6.147 1.00 0.30 H new ATOM 0 HB3 TYR B 16 -3.879 6.228 5.963 1.00 0.30 H new ATOM 0 HD1 TYR B 16 -7.413 7.159 5.365 1.00 2.30 H new ATOM 0 HD2 TYR B 16 -4.377 6.723 8.309 1.00 1.37 H new ATOM 0 HE1 TYR B 16 -8.695 8.569 6.919 1.00 3.03 H new ATOM 0 HE2 TYR B 16 -5.666 8.125 9.844 1.00 2.02 H new ATOM 0 HH TYR B 16 -7.481 9.316 10.186 1.00 3.51 H new ATOM 565 N LEU B 17 -3.756 7.788 3.770 1.00 0.66 N ATOM 566 CA LEU B 17 -3.219 9.093 3.272 1.00 0.84 C ATOM 567 C LEU B 17 -3.340 9.106 1.720 1.00 0.93 C ATOM 568 O LEU B 17 -3.867 10.046 1.162 1.00 1.04 O ATOM 569 CB LEU B 17 -1.762 9.150 3.817 1.00 0.85 C ATOM 570 CG LEU B 17 -1.077 10.514 3.586 1.00 1.04 C ATOM 571 CD1 LEU B 17 0.205 10.517 4.418 1.00 1.65 C ATOM 572 CD2 LEU B 17 -0.637 10.671 2.126 1.00 1.44 C ATOM 0 H LEU B 17 -3.031 7.151 4.101 1.00 0.66 H new ATOM 0 HA LEU B 17 -3.755 9.980 3.609 1.00 0.84 H new ATOM 0 HB2 LEU B 17 -1.772 8.933 4.885 1.00 0.85 H new ATOM 0 HB3 LEU B 17 -1.171 8.369 3.338 1.00 0.85 H new ATOM 0 HG LEU B 17 -1.774 11.310 3.850 1.00 1.04 H new ATOM 0 HD11 LEU B 17 0.723 11.466 4.284 1.00 1.65 H new ATOM 0 HD12 LEU B 17 -0.044 10.385 5.471 1.00 1.65 H new ATOM 0 HD13 LEU B 17 0.851 9.702 4.093 1.00 1.65 H new ATOM 0 HD21 LEU B 17 -0.158 11.641 1.993 1.00 1.44 H new ATOM 0 HD22 LEU B 17 0.068 9.880 1.871 1.00 1.44 H new ATOM 0 HD23 LEU B 17 -1.508 10.604 1.474 1.00 1.44 H new ATOM 584 N VAL B 18 -2.853 8.086 1.052 1.00 0.90 N ATOM 585 CA VAL B 18 -2.935 8.000 -0.462 1.00 1.00 C ATOM 586 C VAL B 18 -4.375 8.325 -0.922 1.00 1.39 C ATOM 587 O VAL B 18 -4.688 9.295 -1.583 1.00 1.72 O ATOM 588 CB VAL B 18 -2.529 6.562 -0.859 1.00 0.64 C ATOM 589 CG1 VAL B 18 -2.918 6.266 -2.324 1.00 0.99 C ATOM 590 CG2 VAL B 18 -1.026 6.443 -0.746 1.00 1.24 C ATOM 0 H VAL B 18 -2.392 7.290 1.492 1.00 0.90 H new ATOM 0 HA VAL B 18 -2.270 8.718 -0.941 1.00 1.00 H new ATOM 0 HB VAL B 18 -3.040 5.859 -0.201 1.00 0.64 H new ATOM 0 HG11 VAL B 18 -2.622 5.249 -2.580 1.00 0.99 H new ATOM 0 HG12 VAL B 18 -3.996 6.371 -2.443 1.00 0.99 H new ATOM 0 HG13 VAL B 18 -2.410 6.969 -2.984 1.00 0.99 H new ATOM 0 HG21 VAL B 18 -0.719 5.434 -1.022 1.00 1.24 H new ATOM 0 HG22 VAL B 18 -0.553 7.162 -1.415 1.00 1.24 H new ATOM 0 HG23 VAL B 18 -0.721 6.647 0.280 1.00 1.24 H new ATOM 600 N CYS B 19 -5.204 7.407 -0.532 1.00 1.29 N ATOM 601 CA CYS B 19 -6.665 7.435 -0.804 1.00 1.52 C ATOM 602 C CYS B 19 -7.315 7.193 0.572 1.00 1.44 C ATOM 603 O CYS B 19 -6.850 6.340 1.313 1.00 2.42 O ATOM 604 CB CYS B 19 -6.990 6.306 -1.729 1.00 1.85 C ATOM 605 SG CYS B 19 -6.970 4.692 -0.921 1.00 1.17 S ATOM 0 H CYS B 19 -4.909 6.587 -0.002 1.00 1.29 H new ATOM 0 HA CYS B 19 -7.008 8.364 -1.260 1.00 1.52 H new ATOM 0 HB2 CYS B 19 -7.975 6.474 -2.164 1.00 1.85 H new ATOM 0 HB3 CYS B 19 -6.274 6.302 -2.551 1.00 1.85 H new ATOM 611 N GLY B 20 -8.347 7.897 0.911 1.00 1.70 N ATOM 612 CA GLY B 20 -8.986 7.654 2.257 1.00 2.57 C ATOM 613 C GLY B 20 -10.510 7.611 2.168 1.00 2.43 C ATOM 614 O GLY B 20 -11.234 8.188 2.948 1.00 3.06 O ATOM 0 H GLY B 20 -8.782 8.621 0.339 1.00 1.70 H new ATOM 0 HA2 GLY B 20 -8.620 6.713 2.667 1.00 2.57 H new ATOM 0 HA3 GLY B 20 -8.685 8.441 2.948 1.00 2.57 H new ATOM 618 N GLU B 21 -10.895 6.892 1.168 1.00 1.67 N ATOM 619 CA GLU B 21 -12.306 6.615 0.753 1.00 1.35 C ATOM 620 C GLU B 21 -12.860 5.160 0.889 1.00 1.32 C ATOM 621 O GLU B 21 -13.986 4.977 1.311 1.00 1.56 O ATOM 622 CB GLU B 21 -12.413 7.112 -0.727 1.00 0.77 C ATOM 623 CG GLU B 21 -11.093 6.850 -1.603 1.00 0.70 C ATOM 624 CD GLU B 21 -10.514 5.453 -1.537 1.00 1.89 C ATOM 625 OE1 GLU B 21 -9.744 5.240 -0.625 1.00 2.53 O ATOM 626 OE2 GLU B 21 -10.837 4.644 -2.368 1.00 2.83 O ATOM 0 H GLU B 21 -10.221 6.435 0.554 1.00 1.67 H new ATOM 0 HA GLU B 21 -12.943 7.140 1.465 1.00 1.35 H new ATOM 0 HB2 GLU B 21 -13.258 6.616 -1.205 1.00 0.77 H new ATOM 0 HB3 GLU B 21 -12.629 8.180 -0.726 1.00 0.77 H new ATOM 0 HG2 GLU B 21 -11.322 7.077 -2.644 1.00 0.70 H new ATOM 0 HG3 GLU B 21 -10.325 7.555 -1.284 1.00 0.70 H new ATOM 633 N ARG B 22 -12.102 4.148 0.550 1.00 1.35 N ATOM 634 CA ARG B 22 -12.570 2.754 0.647 1.00 1.58 C ATOM 635 C ARG B 22 -12.069 1.979 1.878 1.00 1.66 C ATOM 636 O ARG B 22 -11.538 2.503 2.835 1.00 2.02 O ATOM 637 CB ARG B 22 -12.142 2.041 -0.690 1.00 2.24 C ATOM 638 CG ARG B 22 -10.749 1.280 -0.643 1.00 3.17 C ATOM 639 CD ARG B 22 -9.546 2.213 -0.391 1.00 2.78 C ATOM 640 NE ARG B 22 -9.618 2.836 0.993 1.00 2.23 N ATOM 641 CZ ARG B 22 -8.609 3.096 1.699 1.00 2.97 C ATOM 642 NH1 ARG B 22 -8.103 4.182 1.408 1.00 3.53 N ATOM 643 NH2 ARG B 22 -8.160 2.355 2.599 1.00 3.56 N ATOM 0 H ARG B 22 -11.149 4.246 0.200 1.00 1.35 H new ATOM 0 HA ARG B 22 -13.651 2.767 0.783 1.00 1.58 H new ATOM 0 HB2 ARG B 22 -12.918 1.326 -0.965 1.00 2.24 H new ATOM 0 HB3 ARG B 22 -12.102 2.788 -1.483 1.00 2.24 H new ATOM 0 HG2 ARG B 22 -10.783 0.524 0.142 1.00 3.17 H new ATOM 0 HG3 ARG B 22 -10.599 0.754 -1.586 1.00 3.17 H new ATOM 0 HD2 ARG B 22 -8.618 1.650 -0.492 1.00 2.78 H new ATOM 0 HD3 ARG B 22 -9.526 2.999 -1.146 1.00 2.78 H new ATOM 0 HE ARG B 22 -10.539 3.057 1.372 1.00 2.23 H new ATOM 0 HH11 ARG B 22 -8.511 4.752 0.667 1.00 3.53 H new ATOM 0 HH12 ARG B 22 -7.277 4.510 1.908 1.00 3.53 H new ATOM 0 HH21 ARG B 22 -8.618 1.467 2.805 1.00 3.56 H new ATOM 0 HH22 ARG B 22 -7.335 2.638 3.128 1.00 3.56 H new ATOM 657 N GLY B 23 -12.237 0.708 1.772 1.00 2.12 N ATOM 658 CA GLY B 23 -11.820 -0.249 2.865 1.00 2.34 C ATOM 659 C GLY B 23 -10.579 -1.091 2.561 1.00 1.97 C ATOM 660 O GLY B 23 -10.518 -2.216 2.995 1.00 2.55 O ATOM 0 H GLY B 23 -12.656 0.258 0.958 1.00 2.12 H new ATOM 0 HA2 GLY B 23 -11.637 0.323 3.775 1.00 2.34 H new ATOM 0 HA3 GLY B 23 -12.652 -0.921 3.073 1.00 2.34 H new ATOM 664 N PHE B 24 -9.626 -0.544 1.839 1.00 1.16 N ATOM 665 CA PHE B 24 -8.354 -1.311 1.499 1.00 1.08 C ATOM 666 C PHE B 24 -8.566 -2.572 0.594 1.00 1.00 C ATOM 667 O PHE B 24 -8.875 -3.641 1.074 1.00 1.38 O ATOM 668 CB PHE B 24 -7.674 -1.728 2.850 1.00 1.53 C ATOM 669 CG PHE B 24 -7.495 -0.518 3.773 1.00 1.02 C ATOM 670 CD1 PHE B 24 -6.387 0.290 3.678 1.00 1.68 C ATOM 671 CD2 PHE B 24 -8.456 -0.218 4.714 1.00 0.77 C ATOM 672 CE1 PHE B 24 -6.243 1.385 4.511 1.00 1.70 C ATOM 673 CE2 PHE B 24 -8.318 0.871 5.545 1.00 0.54 C ATOM 674 CZ PHE B 24 -7.208 1.674 5.443 1.00 0.90 C ATOM 0 H PHE B 24 -9.664 0.404 1.464 1.00 1.16 H new ATOM 0 HA PHE B 24 -7.726 -0.647 0.906 1.00 1.08 H new ATOM 0 HB2 PHE B 24 -8.281 -2.483 3.349 1.00 1.53 H new ATOM 0 HB3 PHE B 24 -6.704 -2.182 2.648 1.00 1.53 H new ATOM 0 HD1 PHE B 24 -5.623 0.068 2.947 1.00 1.68 H new ATOM 0 HD2 PHE B 24 -9.330 -0.846 4.801 1.00 0.77 H new ATOM 0 HE1 PHE B 24 -5.369 2.014 4.428 1.00 1.70 H new ATOM 0 HE2 PHE B 24 -9.081 1.094 6.276 1.00 0.54 H new ATOM 0 HZ PHE B 24 -7.095 2.529 6.093 1.00 0.90 H new ATOM 684 N PHE B 25 -8.384 -2.470 -0.695 1.00 0.74 N ATOM 685 CA PHE B 25 -8.597 -3.693 -1.559 1.00 0.92 C ATOM 686 C PHE B 25 -7.295 -4.536 -1.639 1.00 1.28 C ATOM 687 O PHE B 25 -6.590 -4.559 -2.633 1.00 1.80 O ATOM 688 CB PHE B 25 -9.060 -3.189 -2.959 1.00 0.87 C ATOM 689 CG PHE B 25 -9.380 -4.397 -3.855 1.00 1.67 C ATOM 690 CD1 PHE B 25 -10.354 -5.303 -3.491 1.00 2.09 C ATOM 691 CD2 PHE B 25 -8.697 -4.595 -5.035 1.00 2.84 C ATOM 692 CE1 PHE B 25 -10.642 -6.389 -4.290 1.00 3.42 C ATOM 693 CE2 PHE B 25 -8.981 -5.682 -5.839 1.00 3.96 C ATOM 694 CZ PHE B 25 -9.955 -6.581 -5.466 1.00 4.22 C ATOM 0 H PHE B 25 -8.105 -1.622 -1.188 1.00 0.74 H new ATOM 0 HA PHE B 25 -9.357 -4.350 -1.137 1.00 0.92 H new ATOM 0 HB2 PHE B 25 -9.940 -2.554 -2.857 1.00 0.87 H new ATOM 0 HB3 PHE B 25 -8.279 -2.580 -3.415 1.00 0.87 H new ATOM 0 HD1 PHE B 25 -10.898 -5.160 -2.569 1.00 2.09 H new ATOM 0 HD2 PHE B 25 -7.932 -3.894 -5.334 1.00 2.84 H new ATOM 0 HE1 PHE B 25 -11.408 -7.090 -3.992 1.00 3.42 H new ATOM 0 HE2 PHE B 25 -8.438 -5.827 -6.761 1.00 3.96 H new ATOM 0 HZ PHE B 25 -10.178 -7.432 -6.093 1.00 4.22 H new ATOM 704 N TYR B 26 -7.003 -5.208 -0.554 1.00 1.13 N ATOM 705 CA TYR B 26 -5.766 -6.071 -0.476 1.00 1.43 C ATOM 706 C TYR B 26 -5.933 -7.524 0.061 1.00 0.91 C ATOM 707 O TYR B 26 -7.021 -7.972 0.343 1.00 0.75 O ATOM 708 CB TYR B 26 -4.727 -5.277 0.381 1.00 2.10 C ATOM 709 CG TYR B 26 -4.995 -5.379 1.892 1.00 0.98 C ATOM 710 CD1 TYR B 26 -6.159 -4.905 2.456 1.00 1.35 C ATOM 711 CD2 TYR B 26 -4.052 -5.955 2.718 1.00 1.26 C ATOM 712 CE1 TYR B 26 -6.378 -5.004 3.817 1.00 2.00 C ATOM 713 CE2 TYR B 26 -4.278 -6.050 4.079 1.00 1.10 C ATOM 714 CZ TYR B 26 -5.438 -5.577 4.629 1.00 1.66 C ATOM 715 OH TYR B 26 -5.647 -5.680 5.983 1.00 2.71 O ATOM 0 H TYR B 26 -7.570 -5.201 0.294 1.00 1.13 H new ATOM 0 HA TYR B 26 -5.447 -6.250 -1.503 1.00 1.43 H new ATOM 0 HB2 TYR B 26 -3.726 -5.652 0.169 1.00 2.10 H new ATOM 0 HB3 TYR B 26 -4.744 -4.228 0.084 1.00 2.10 H new ATOM 0 HD1 TYR B 26 -6.910 -4.450 1.827 1.00 1.35 H new ATOM 0 HD2 TYR B 26 -3.132 -6.334 2.299 1.00 1.26 H new ATOM 0 HE1 TYR B 26 -7.296 -4.627 4.242 1.00 2.00 H new ATOM 0 HE2 TYR B 26 -3.531 -6.502 4.714 1.00 1.10 H new ATOM 0 HH TYR B 26 -4.875 -6.115 6.401 1.00 2.71 H new