USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 336 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 10 ASN : amide:sc= -0.0579 X(o=-0.058,f=0.0041) USER MOD Set 1.2: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 TYR N :NH3+ 152:sc= 0.555 (180deg=0.223) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 61:sc= 0.954 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 140:sc= -0.0191 USER MOD Single : A 28 THR OG1 : rot -119:sc= -0.262 USER MOD Single : A 31 SER OG : rot 110:sc= 0.944 USER MOD Single : A 36 SER OG : rot 170:sc= 0 USER MOD Single : A 37 THR OG1 : rot 122:sc= -1.61 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.0231 USER MOD Single : A 42 GLN : amide:sc= -2.11 K(o=-2.1,f=-5.7!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 12.660 -14.631 -2.955 1.00 0.00 N ATOM 2 CA TYR A 1 12.754 -13.722 -4.131 1.00 0.00 C ATOM 3 C TYR A 1 11.535 -12.797 -4.163 1.00 0.00 C ATOM 4 O TYR A 1 10.661 -12.935 -4.995 1.00 0.00 O ATOM 5 CB TYR A 1 12.797 -14.555 -5.415 1.00 0.00 C ATOM 6 CG TYR A 1 13.902 -15.578 -5.311 1.00 0.00 C ATOM 7 CD1 TYR A 1 15.219 -15.163 -5.085 1.00 0.00 C ATOM 8 CD2 TYR A 1 13.610 -16.941 -5.437 1.00 0.00 C ATOM 9 CE1 TYR A 1 16.246 -16.110 -4.987 1.00 0.00 C ATOM 10 CE2 TYR A 1 14.637 -17.888 -5.338 1.00 0.00 C ATOM 11 CZ TYR A 1 15.953 -17.473 -5.113 1.00 0.00 C ATOM 12 OH TYR A 1 16.965 -18.408 -5.015 1.00 0.00 O ATOM 0 H1 TYR A 1 13.162 -15.518 -3.161 1.00 0.00 H new ATOM 0 H2 TYR A 1 13.091 -14.173 -2.127 1.00 0.00 H new ATOM 0 H3 TYR A 1 11.661 -14.838 -2.755 1.00 0.00 H new ATOM 0 HA TYR A 1 13.661 -13.122 -4.055 1.00 0.00 H new ATOM 0 HB2 TYR A 1 11.840 -15.052 -5.572 1.00 0.00 H new ATOM 0 HB3 TYR A 1 12.965 -13.908 -6.276 1.00 0.00 H new ATOM 0 HD1 TYR A 1 15.444 -14.111 -4.986 1.00 0.00 H new ATOM 0 HD2 TYR A 1 12.594 -17.262 -5.610 1.00 0.00 H new ATOM 0 HE1 TYR A 1 17.263 -15.789 -4.814 1.00 0.00 H new ATOM 0 HE2 TYR A 1 14.412 -18.940 -5.436 1.00 0.00 H new ATOM 0 HH TYR A 1 16.591 -19.307 -5.124 1.00 0.00 H new ATOM 24 N SER A 2 11.472 -11.854 -3.263 1.00 0.00 N ATOM 25 CA SER A 2 10.313 -10.919 -3.243 1.00 0.00 C ATOM 26 C SER A 2 10.454 -9.959 -2.059 1.00 0.00 C ATOM 27 O SER A 2 10.877 -10.340 -0.985 1.00 0.00 O ATOM 28 CB SER A 2 9.018 -11.721 -3.098 1.00 0.00 C ATOM 29 OG SER A 2 8.046 -11.206 -3.998 1.00 0.00 O ATOM 0 H SER A 2 12.174 -11.691 -2.541 1.00 0.00 H new ATOM 0 HA SER A 2 10.287 -10.349 -4.172 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.203 -12.774 -3.308 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.651 -11.660 -2.073 1.00 0.00 H new ATOM 0 HG SER A 2 7.215 -11.718 -3.910 1.00 0.00 H new ATOM 35 N ARG A 3 10.105 -8.716 -2.244 1.00 0.00 N ATOM 36 CA ARG A 3 10.224 -7.734 -1.129 1.00 0.00 C ATOM 37 C ARG A 3 9.021 -6.789 -1.149 1.00 0.00 C ATOM 38 O ARG A 3 9.115 -5.658 -1.581 1.00 0.00 O ATOM 39 CB ARG A 3 11.512 -6.926 -1.295 1.00 0.00 C ATOM 40 CG ARG A 3 11.784 -6.698 -2.783 1.00 0.00 C ATOM 41 CD ARG A 3 12.627 -7.850 -3.331 1.00 0.00 C ATOM 42 NE ARG A 3 13.962 -7.336 -3.741 1.00 0.00 N ATOM 43 CZ ARG A 3 15.036 -8.031 -3.484 1.00 0.00 C ATOM 44 NH1 ARG A 3 15.424 -8.963 -4.312 1.00 0.00 N ATOM 45 NH2 ARG A 3 15.720 -7.797 -2.397 1.00 0.00 N ATOM 0 H ARG A 3 9.742 -8.337 -3.119 1.00 0.00 H new ATOM 0 HA ARG A 3 10.250 -8.267 -0.178 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.422 -5.969 -0.780 1.00 0.00 H new ATOM 0 HB3 ARG A 3 12.348 -7.456 -0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.843 -6.630 -3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.305 -5.752 -2.927 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.741 -8.624 -2.572 1.00 0.00 H new ATOM 0 HD3 ARG A 3 12.125 -8.309 -4.183 1.00 0.00 H new ATOM 0 HE ARG A 3 14.037 -6.440 -4.223 1.00 0.00 H new ATOM 0 HH11 ARG A 3 14.888 -9.148 -5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.264 -9.506 -4.111 1.00 0.00 H new ATOM 0 HH21 ARG A 3 15.415 -7.071 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 3 16.560 -8.340 -2.196 1.00 0.00 H new ATOM 59 N CYS A 4 7.889 -7.243 -0.682 1.00 0.00 N ATOM 60 CA CYS A 4 6.681 -6.370 -0.673 1.00 0.00 C ATOM 61 C CYS A 4 6.080 -6.344 0.734 1.00 0.00 C ATOM 62 O CYS A 4 6.513 -7.060 1.618 1.00 0.00 O ATOM 63 CB CYS A 4 5.646 -6.912 -1.661 1.00 0.00 C ATOM 64 SG CYS A 4 5.665 -8.723 -1.627 1.00 0.00 S ATOM 0 H CYS A 4 7.749 -8.181 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 4 6.964 -5.359 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.653 -6.544 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.866 -6.555 -2.667 1.00 0.00 H new ATOM 69 N GLN A 5 5.086 -5.526 0.952 1.00 0.00 N ATOM 70 CA GLN A 5 4.459 -5.455 2.302 1.00 0.00 C ATOM 71 C GLN A 5 3.636 -6.722 2.552 1.00 0.00 C ATOM 72 O GLN A 5 3.938 -7.781 2.038 1.00 0.00 O ATOM 73 CB GLN A 5 3.542 -4.231 2.374 1.00 0.00 C ATOM 74 CG GLN A 5 4.234 -3.036 1.717 1.00 0.00 C ATOM 75 CD GLN A 5 4.188 -1.834 2.664 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.138 -1.273 2.900 1.00 0.00 O ATOM 77 NE2 GLN A 5 5.293 -1.414 3.218 1.00 0.00 N ATOM 0 H GLN A 5 4.681 -4.904 0.253 1.00 0.00 H new ATOM 0 HA GLN A 5 5.238 -5.373 3.060 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.598 -4.440 1.870 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.305 -4.002 3.413 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.268 -3.286 1.480 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.742 -2.790 0.776 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.175 -1.886 3.019 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.274 -0.614 3.850 1.00 0.00 H new ATOM 86 N LEU A 6 2.597 -6.621 3.337 1.00 0.00 N ATOM 87 CA LEU A 6 1.755 -7.817 3.618 1.00 0.00 C ATOM 88 C LEU A 6 0.291 -7.492 3.319 1.00 0.00 C ATOM 89 O LEU A 6 -0.093 -6.343 3.230 1.00 0.00 O ATOM 90 CB LEU A 6 1.899 -8.210 5.092 1.00 0.00 C ATOM 91 CG LEU A 6 3.258 -8.871 5.317 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.639 -8.764 6.794 1.00 0.00 C ATOM 93 CD2 LEU A 6 3.177 -10.347 4.919 1.00 0.00 C ATOM 0 H LEU A 6 2.296 -5.761 3.795 1.00 0.00 H new ATOM 0 HA LEU A 6 2.080 -8.645 2.988 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.803 -7.328 5.725 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.099 -8.894 5.376 1.00 0.00 H new ATOM 0 HG LEU A 6 4.011 -8.369 4.710 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.608 -9.236 6.955 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.694 -7.714 7.080 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.886 -9.266 7.401 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.146 -10.821 5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.424 -10.847 5.528 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.904 -10.426 3.867 1.00 0.00 H new ATOM 105 N GLN A 7 -0.531 -8.494 3.163 1.00 0.00 N ATOM 106 CA GLN A 7 -1.969 -8.238 2.871 1.00 0.00 C ATOM 107 C GLN A 7 -2.666 -7.733 4.137 1.00 0.00 C ATOM 108 O GLN A 7 -2.443 -8.236 5.221 1.00 0.00 O ATOM 109 CB GLN A 7 -2.632 -9.535 2.406 1.00 0.00 C ATOM 110 CG GLN A 7 -3.970 -9.219 1.737 1.00 0.00 C ATOM 111 CD GLN A 7 -5.069 -10.080 2.363 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.142 -11.268 2.117 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.935 -9.528 3.169 1.00 0.00 N ATOM 0 H GLN A 7 -0.269 -9.478 3.225 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.052 -7.485 2.087 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.979 -10.058 1.707 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.787 -10.200 3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.208 -8.162 1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.908 -9.412 0.666 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.875 -8.531 3.377 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.671 -10.094 3.591 1.00 0.00 H new ATOM 122 N GLY A 8 -3.508 -6.744 4.009 1.00 0.00 N ATOM 123 CA GLY A 8 -4.216 -6.210 5.208 1.00 0.00 C ATOM 124 C GLY A 8 -3.243 -5.394 6.058 1.00 0.00 C ATOM 125 O GLY A 8 -3.077 -5.639 7.237 1.00 0.00 O ATOM 0 H GLY A 8 -3.736 -6.283 3.128 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.055 -5.587 4.899 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.627 -7.031 5.795 1.00 0.00 H new ATOM 129 N PHE A 9 -2.595 -4.426 5.469 1.00 0.00 N ATOM 130 CA PHE A 9 -1.633 -3.594 6.245 1.00 0.00 C ATOM 131 C PHE A 9 -1.756 -2.132 5.810 1.00 0.00 C ATOM 132 O PHE A 9 -2.709 -1.749 5.159 1.00 0.00 O ATOM 133 CB PHE A 9 -0.208 -4.086 5.978 1.00 0.00 C ATOM 134 CG PHE A 9 0.332 -4.766 7.213 1.00 0.00 C ATOM 135 CD1 PHE A 9 -0.038 -6.086 7.503 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.201 -4.079 8.069 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.461 -6.717 8.648 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.700 -4.711 9.214 1.00 0.00 C ATOM 139 CZ PHE A 9 1.330 -6.030 9.503 1.00 0.00 C ATOM 0 H PHE A 9 -2.690 -4.176 4.485 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.855 -3.676 7.309 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.203 -4.780 5.137 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.432 -3.247 5.703 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.708 -6.616 6.843 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.486 -3.062 7.846 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.175 -7.734 8.872 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.370 -4.181 9.874 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.715 -6.517 10.386 1.00 0.00 H new ATOM 149 N ASN A 10 -0.804 -1.312 6.160 1.00 0.00 N ATOM 150 CA ASN A 10 -0.872 0.121 5.763 1.00 0.00 C ATOM 151 C ASN A 10 -0.249 0.296 4.378 1.00 0.00 C ATOM 152 O ASN A 10 0.502 -0.539 3.913 1.00 0.00 O ATOM 153 CB ASN A 10 -0.103 0.970 6.777 1.00 0.00 C ATOM 154 CG ASN A 10 -0.965 1.186 8.021 1.00 0.00 C ATOM 155 OD1 ASN A 10 -0.587 0.801 9.110 1.00 0.00 O ATOM 156 ND2 ASN A 10 -2.114 1.792 7.906 1.00 0.00 N ATOM 0 H ASN A 10 0.018 -1.573 6.704 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.914 0.441 5.737 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.829 0.475 7.049 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.164 1.930 6.335 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.696 1.943 8.730 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.431 2.115 6.992 1.00 0.00 H new ATOM 163 N CYS A 11 -0.554 1.375 3.710 1.00 0.00 N ATOM 164 CA CYS A 11 0.020 1.601 2.355 1.00 0.00 C ATOM 165 C CYS A 11 0.250 3.098 2.144 1.00 0.00 C ATOM 166 O CYS A 11 -0.054 3.911 2.993 1.00 0.00 O ATOM 167 CB CYS A 11 -0.949 1.077 1.295 1.00 0.00 C ATOM 168 SG CYS A 11 -0.039 0.105 0.069 1.00 0.00 S ATOM 0 H CYS A 11 -1.177 2.110 4.045 1.00 0.00 H new ATOM 0 HA CYS A 11 0.969 1.072 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.718 0.463 1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.458 1.910 0.809 1.00 0.00 H new ATOM 173 N VAL A 12 0.784 3.470 1.011 1.00 0.00 N ATOM 174 CA VAL A 12 1.031 4.915 0.744 1.00 0.00 C ATOM 175 C VAL A 12 0.280 5.330 -0.523 1.00 0.00 C ATOM 176 O VAL A 12 0.760 5.159 -1.626 1.00 0.00 O ATOM 177 CB VAL A 12 2.532 5.149 0.550 1.00 0.00 C ATOM 178 CG1 VAL A 12 3.091 4.110 -0.425 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.759 6.551 -0.018 1.00 0.00 C ATOM 0 H VAL A 12 1.059 2.836 0.261 1.00 0.00 H new ATOM 0 HA VAL A 12 0.679 5.509 1.588 1.00 0.00 H new ATOM 0 HB VAL A 12 3.040 5.057 1.510 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.159 4.278 -0.562 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.929 3.110 -0.023 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.583 4.202 -1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.827 6.719 -0.157 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.250 6.642 -0.978 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.362 7.293 0.675 1.00 0.00 H new ATOM 189 N VAL A 13 -0.898 5.875 -0.374 1.00 0.00 N ATOM 190 CA VAL A 13 -1.680 6.298 -1.570 1.00 0.00 C ATOM 191 C VAL A 13 -0.980 7.480 -2.243 1.00 0.00 C ATOM 192 O VAL A 13 -1.189 7.757 -3.409 1.00 0.00 O ATOM 193 CB VAL A 13 -3.092 6.710 -1.139 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.650 5.676 -0.162 1.00 0.00 C ATOM 195 CG2 VAL A 13 -3.043 8.079 -0.453 1.00 0.00 C ATOM 0 H VAL A 13 -1.351 6.045 0.524 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.747 5.469 -2.274 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.734 6.767 -2.018 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.654 5.969 0.144 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.689 4.701 -0.647 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.005 5.619 0.715 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.048 8.369 -0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.399 8.023 0.425 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.647 8.820 -1.147 1.00 0.00 H new ATOM 205 N ARG A 14 -0.148 8.181 -1.522 1.00 0.00 N ATOM 206 CA ARG A 14 0.567 9.342 -2.122 1.00 0.00 C ATOM 207 C ARG A 14 1.831 8.851 -2.828 1.00 0.00 C ATOM 208 O ARG A 14 2.829 8.554 -2.202 1.00 0.00 O ATOM 209 CB ARG A 14 0.951 10.331 -1.019 1.00 0.00 C ATOM 210 CG ARG A 14 1.521 11.603 -1.648 1.00 0.00 C ATOM 211 CD ARG A 14 0.379 12.568 -1.971 1.00 0.00 C ATOM 212 NE ARG A 14 0.595 13.855 -1.252 1.00 0.00 N ATOM 213 CZ ARG A 14 1.167 14.855 -1.865 1.00 0.00 C ATOM 214 NH1 ARG A 14 2.406 14.755 -2.263 1.00 0.00 N ATOM 215 NH2 ARG A 14 0.499 15.955 -2.080 1.00 0.00 N ATOM 0 H ARG A 14 0.067 7.999 -0.542 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.084 9.837 -2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.078 10.572 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.687 9.881 -0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.227 12.074 -0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.072 11.357 -2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.331 12.744 -3.046 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.575 12.131 -1.676 1.00 0.00 H new ATOM 0 HE ARG A 14 0.296 13.954 -0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.928 13.895 -2.095 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.852 15.537 -2.742 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.469 16.033 -1.769 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.945 16.737 -2.559 1.00 0.00 H new ATOM 229 N SER A 15 1.799 8.758 -4.131 1.00 0.00 N ATOM 230 CA SER A 15 3.000 8.282 -4.872 1.00 0.00 C ATOM 231 C SER A 15 2.681 8.191 -6.364 1.00 0.00 C ATOM 232 O SER A 15 1.643 7.694 -6.757 1.00 0.00 O ATOM 233 CB SER A 15 3.401 6.900 -4.353 1.00 0.00 C ATOM 234 OG SER A 15 4.538 7.024 -3.508 1.00 0.00 O ATOM 0 H SER A 15 0.994 8.991 -4.712 1.00 0.00 H new ATOM 0 HA SER A 15 3.821 8.983 -4.720 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.573 6.452 -3.804 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.626 6.237 -5.188 1.00 0.00 H new ATOM 0 HG SER A 15 4.318 7.599 -2.746 1.00 0.00 H new ATOM 240 N TYR A 16 3.566 8.662 -7.200 1.00 0.00 N ATOM 241 CA TYR A 16 3.312 8.598 -8.668 1.00 0.00 C ATOM 242 C TYR A 16 4.644 8.479 -9.410 1.00 0.00 C ATOM 243 O TYR A 16 5.257 9.468 -9.768 1.00 0.00 O ATOM 244 CB TYR A 16 2.583 9.867 -9.119 1.00 0.00 C ATOM 245 CG TYR A 16 3.324 11.083 -8.618 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.158 11.509 -7.294 1.00 0.00 C ATOM 247 CD2 TYR A 16 4.180 11.785 -9.475 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.844 12.637 -6.830 1.00 0.00 C ATOM 249 CE2 TYR A 16 4.866 12.913 -9.011 1.00 0.00 C ATOM 250 CZ TYR A 16 4.699 13.339 -7.688 1.00 0.00 C ATOM 251 OH TYR A 16 5.377 14.451 -7.230 1.00 0.00 O ATOM 0 H TYR A 16 4.453 9.088 -6.931 1.00 0.00 H new ATOM 0 HA TYR A 16 2.693 7.729 -8.892 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.516 9.892 -10.207 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.562 9.868 -8.736 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.500 10.967 -6.631 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.311 11.456 -10.495 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.714 12.966 -5.810 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.524 13.455 -9.674 1.00 0.00 H new ATOM 0 HH TYR A 16 5.928 14.819 -7.952 1.00 0.00 H new ATOM 261 N GLY A 17 5.099 7.279 -9.643 1.00 0.00 N ATOM 262 CA GLY A 17 6.394 7.097 -10.360 1.00 0.00 C ATOM 263 C GLY A 17 7.541 7.070 -9.350 1.00 0.00 C ATOM 264 O GLY A 17 8.679 6.824 -9.694 1.00 0.00 O ATOM 0 H GLY A 17 4.630 6.416 -9.368 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.377 6.169 -10.931 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.543 7.908 -11.073 1.00 0.00 H new ATOM 268 N LEU A 18 7.251 7.324 -8.102 1.00 0.00 N ATOM 269 CA LEU A 18 8.324 7.315 -7.071 1.00 0.00 C ATOM 270 C LEU A 18 8.694 5.869 -6.732 1.00 0.00 C ATOM 271 O LEU A 18 7.884 4.974 -6.873 1.00 0.00 O ATOM 272 CB LEU A 18 7.820 8.024 -5.812 1.00 0.00 C ATOM 273 CG LEU A 18 7.176 9.353 -6.204 1.00 0.00 C ATOM 274 CD1 LEU A 18 6.842 10.154 -4.945 1.00 0.00 C ATOM 275 CD2 LEU A 18 8.148 10.153 -7.073 1.00 0.00 C ATOM 0 H LEU A 18 6.316 7.537 -7.754 1.00 0.00 H new ATOM 0 HA LEU A 18 9.204 7.832 -7.453 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.097 7.396 -5.292 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.646 8.197 -5.123 1.00 0.00 H new ATOM 0 HG LEU A 18 6.260 9.160 -6.763 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.383 11.101 -5.228 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.149 9.585 -4.325 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.756 10.347 -4.383 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.690 11.101 -7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.064 10.344 -6.513 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.384 9.584 -7.972 1.00 0.00 H new ATOM 287 N PRO A 19 9.919 5.684 -6.303 1.00 0.00 N ATOM 288 CA PRO A 19 10.446 4.358 -5.933 1.00 0.00 C ATOM 289 C PRO A 19 10.002 3.976 -4.516 1.00 0.00 C ATOM 290 O PRO A 19 10.814 3.654 -3.669 1.00 0.00 O ATOM 291 CB PRO A 19 11.962 4.551 -5.987 1.00 0.00 C ATOM 292 CG PRO A 19 12.217 6.067 -5.811 1.00 0.00 C ATOM 293 CD PRO A 19 10.896 6.782 -6.154 1.00 0.00 C ATOM 0 HA PRO A 19 10.093 3.561 -6.587 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.454 3.981 -5.199 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.365 4.197 -6.936 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.524 6.292 -4.790 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.020 6.403 -6.467 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.601 7.474 -5.365 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.984 7.364 -7.071 1.00 0.00 H new ATOM 301 N THR A 20 8.727 4.009 -4.247 1.00 0.00 N ATOM 302 CA THR A 20 8.243 3.647 -2.887 1.00 0.00 C ATOM 303 C THR A 20 8.036 2.133 -2.806 1.00 0.00 C ATOM 304 O THR A 20 8.265 1.414 -3.760 1.00 0.00 O ATOM 305 CB THR A 20 6.918 4.361 -2.609 1.00 0.00 C ATOM 306 OG1 THR A 20 6.594 4.233 -1.232 1.00 0.00 O ATOM 307 CG2 THR A 20 5.811 3.733 -3.455 1.00 0.00 C ATOM 0 H THR A 20 7.999 4.271 -4.911 1.00 0.00 H new ATOM 0 HA THR A 20 8.981 3.952 -2.145 1.00 0.00 H new ATOM 0 HB THR A 20 7.013 5.416 -2.865 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.223 5.079 -0.903 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.868 4.242 -3.256 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.061 3.831 -4.512 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.714 2.677 -3.201 1.00 0.00 H new ATOM 315 N ILE A 21 7.606 1.641 -1.678 1.00 0.00 N ATOM 316 CA ILE A 21 7.387 0.173 -1.539 1.00 0.00 C ATOM 317 C ILE A 21 5.911 -0.100 -1.234 1.00 0.00 C ATOM 318 O ILE A 21 5.526 -0.198 -0.086 1.00 0.00 O ATOM 319 CB ILE A 21 8.248 -0.364 -0.394 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.693 0.102 -0.579 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.203 -1.893 -0.392 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.325 0.359 0.791 1.00 0.00 C ATOM 0 H ILE A 21 7.396 2.192 -0.845 1.00 0.00 H new ATOM 0 HA ILE A 21 7.664 -0.323 -2.469 1.00 0.00 H new ATOM 0 HB ILE A 21 7.863 0.012 0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.264 -0.654 -1.119 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.719 1.011 -1.180 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.817 -2.274 0.424 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.174 -2.227 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.586 -2.270 -1.340 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.355 0.691 0.660 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.759 1.130 1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.312 -0.561 1.376 1.00 0.00 H new ATOM 334 N PRO A 22 5.129 -0.215 -2.277 1.00 0.00 N ATOM 335 CA PRO A 22 3.685 -0.484 -2.158 1.00 0.00 C ATOM 336 C PRO A 22 3.440 -1.964 -1.853 1.00 0.00 C ATOM 337 O PRO A 22 4.362 -2.714 -1.592 1.00 0.00 O ATOM 338 CB PRO A 22 3.137 -0.111 -3.538 1.00 0.00 C ATOM 339 CG PRO A 22 4.331 -0.198 -4.519 1.00 0.00 C ATOM 340 CD PRO A 22 5.610 -0.093 -3.667 1.00 0.00 C ATOM 0 HA PRO A 22 3.209 0.073 -1.351 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.339 -0.791 -3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.713 0.893 -3.529 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.310 -1.137 -5.072 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.288 0.606 -5.254 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.319 -0.883 -3.914 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.121 0.856 -3.830 1.00 0.00 H new ATOM 348 N CYS A 23 2.208 -2.390 -1.880 1.00 0.00 N ATOM 349 CA CYS A 23 1.909 -3.822 -1.589 1.00 0.00 C ATOM 350 C CYS A 23 2.560 -4.706 -2.656 1.00 0.00 C ATOM 351 O CYS A 23 3.068 -4.225 -3.648 1.00 0.00 O ATOM 352 CB CYS A 23 0.393 -4.037 -1.597 1.00 0.00 C ATOM 353 SG CYS A 23 -0.191 -4.273 0.101 1.00 0.00 S ATOM 0 H CYS A 23 1.396 -1.810 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 23 2.307 -4.086 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.105 -3.179 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.141 -4.907 -2.204 1.00 0.00 H new ATOM 358 N CYS A 24 2.550 -5.997 -2.458 1.00 0.00 N ATOM 359 CA CYS A 24 3.172 -6.911 -3.459 1.00 0.00 C ATOM 360 C CYS A 24 2.498 -6.720 -4.818 1.00 0.00 C ATOM 361 O CYS A 24 1.469 -6.085 -4.929 1.00 0.00 O ATOM 362 CB CYS A 24 2.997 -8.360 -3.004 1.00 0.00 C ATOM 363 SG CYS A 24 4.555 -9.256 -3.228 1.00 0.00 S ATOM 0 H CYS A 24 2.138 -6.458 -1.647 1.00 0.00 H new ATOM 0 HA CYS A 24 4.234 -6.682 -3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.695 -8.390 -1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.204 -8.839 -3.578 1.00 0.00 H new ATOM 368 N ARG A 25 3.071 -7.271 -5.856 1.00 0.00 N ATOM 369 CA ARG A 25 2.463 -7.125 -7.208 1.00 0.00 C ATOM 370 C ARG A 25 1.174 -7.944 -7.275 1.00 0.00 C ATOM 371 O ARG A 25 1.139 -9.094 -6.886 1.00 0.00 O ATOM 372 CB ARG A 25 3.448 -7.625 -8.268 1.00 0.00 C ATOM 373 CG ARG A 25 2.980 -7.174 -9.653 1.00 0.00 C ATOM 374 CD ARG A 25 4.096 -6.380 -10.337 1.00 0.00 C ATOM 375 NE ARG A 25 3.497 -5.360 -11.242 1.00 0.00 N ATOM 376 CZ ARG A 25 2.680 -4.462 -10.764 1.00 0.00 C ATOM 377 NH1 ARG A 25 2.695 -4.180 -9.491 1.00 0.00 N ATOM 378 NH2 ARG A 25 1.852 -3.844 -11.560 1.00 0.00 N ATOM 0 H ARG A 25 3.933 -7.815 -5.824 1.00 0.00 H new ATOM 0 HA ARG A 25 2.235 -6.076 -7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.446 -7.236 -8.065 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.517 -8.712 -8.232 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.713 -8.040 -10.258 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.084 -6.559 -9.563 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.723 -5.895 -9.589 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.740 -7.052 -10.905 1.00 0.00 H new ATOM 0 HE ARG A 25 3.726 -5.363 -12.236 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.345 -4.661 -8.870 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.057 -3.478 -9.117 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.843 -4.063 -12.556 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.213 -3.142 -11.186 1.00 0.00 H new ATOM 392 N GLY A 26 0.114 -7.361 -7.764 1.00 0.00 N ATOM 393 CA GLY A 26 -1.171 -8.108 -7.852 1.00 0.00 C ATOM 394 C GLY A 26 -2.138 -7.579 -6.791 1.00 0.00 C ATOM 395 O GLY A 26 -3.337 -7.750 -6.888 1.00 0.00 O ATOM 0 H GLY A 26 0.083 -6.401 -8.106 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.605 -7.993 -8.845 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.996 -9.173 -7.702 1.00 0.00 H new ATOM 399 N LEU A 27 -1.625 -6.931 -5.781 1.00 0.00 N ATOM 400 CA LEU A 27 -2.511 -6.387 -4.716 1.00 0.00 C ATOM 401 C LEU A 27 -2.827 -4.922 -5.019 1.00 0.00 C ATOM 402 O LEU A 27 -2.208 -4.306 -5.866 1.00 0.00 O ATOM 403 CB LEU A 27 -1.805 -6.486 -3.361 1.00 0.00 C ATOM 404 CG LEU A 27 -1.553 -7.956 -3.023 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.967 -8.063 -1.614 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.874 -8.725 -3.085 1.00 0.00 C ATOM 0 H LEU A 27 -0.629 -6.755 -5.648 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.436 -6.962 -4.685 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.861 -5.942 -3.390 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.416 -6.023 -2.586 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.851 -8.379 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.787 -9.111 -1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.027 -7.514 -1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.669 -7.641 -0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.696 -9.773 -2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.576 -8.301 -2.366 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.292 -8.649 -4.089 1.00 0.00 H new ATOM 418 N THR A 28 -3.784 -4.358 -4.336 1.00 0.00 N ATOM 419 CA THR A 28 -4.135 -2.934 -4.585 1.00 0.00 C ATOM 420 C THR A 28 -4.168 -2.180 -3.254 1.00 0.00 C ATOM 421 O THR A 28 -4.470 -2.744 -2.220 1.00 0.00 O ATOM 422 CB THR A 28 -5.511 -2.857 -5.253 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.096 -4.151 -5.278 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.356 -2.336 -6.683 1.00 0.00 C ATOM 0 H THR A 28 -4.338 -4.823 -3.616 1.00 0.00 H new ATOM 0 HA THR A 28 -3.390 -2.483 -5.240 1.00 0.00 H new ATOM 0 HB THR A 28 -6.153 -2.179 -4.690 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.253 -4.421 -6.207 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.335 -2.281 -7.158 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.907 -1.343 -6.662 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.715 -3.012 -7.249 1.00 0.00 H new ATOM 432 N CYS A 29 -3.859 -0.914 -3.268 1.00 0.00 N ATOM 433 CA CYS A 29 -3.870 -0.131 -2.000 1.00 0.00 C ATOM 434 C CYS A 29 -4.838 1.047 -2.131 1.00 0.00 C ATOM 435 O CYS A 29 -4.898 1.704 -3.150 1.00 0.00 O ATOM 436 CB CYS A 29 -2.462 0.398 -1.716 1.00 0.00 C ATOM 437 SG CYS A 29 -1.474 -0.900 -0.933 1.00 0.00 S ATOM 0 H CYS A 29 -3.599 -0.387 -4.102 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.191 -0.774 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.989 0.719 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.515 1.271 -1.066 1.00 0.00 H new ATOM 442 N ARG A 30 -5.594 1.321 -1.103 1.00 0.00 N ATOM 443 CA ARG A 30 -6.555 2.458 -1.165 1.00 0.00 C ATOM 444 C ARG A 30 -6.279 3.414 -0.002 1.00 0.00 C ATOM 445 O ARG A 30 -5.577 3.084 0.934 1.00 0.00 O ATOM 446 CB ARG A 30 -7.987 1.926 -1.062 1.00 0.00 C ATOM 447 CG ARG A 30 -8.964 2.988 -1.566 1.00 0.00 C ATOM 448 CD ARG A 30 -10.195 2.307 -2.166 1.00 0.00 C ATOM 449 NE ARG A 30 -11.282 3.309 -2.348 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.313 3.308 -1.549 1.00 0.00 C ATOM 451 NH1 ARG A 30 -13.030 2.225 -1.407 1.00 0.00 N ATOM 452 NH2 ARG A 30 -12.631 4.390 -0.892 1.00 0.00 N ATOM 0 H ARG A 30 -5.587 0.806 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.435 2.987 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.090 1.014 -1.650 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.216 1.667 -0.028 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.261 3.642 -0.746 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.481 3.615 -2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.941 1.853 -3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.533 1.503 -1.512 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.220 3.997 -3.099 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.784 1.379 -1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.836 2.225 -0.782 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.073 5.237 -1.003 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.437 4.389 -0.267 1.00 0.00 H new ATOM 466 N SER A 31 -6.826 4.598 -0.052 1.00 0.00 N ATOM 467 CA SER A 31 -6.592 5.570 1.052 1.00 0.00 C ATOM 468 C SER A 31 -7.698 5.430 2.101 1.00 0.00 C ATOM 469 O SER A 31 -8.625 4.659 1.938 1.00 0.00 O ATOM 470 CB SER A 31 -6.602 6.991 0.488 1.00 0.00 C ATOM 471 OG SER A 31 -6.486 7.924 1.556 1.00 0.00 O ATOM 0 H SER A 31 -7.423 4.933 -0.808 1.00 0.00 H new ATOM 0 HA SER A 31 -5.626 5.368 1.515 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.779 7.121 -0.214 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.524 7.168 -0.066 1.00 0.00 H new ATOM 0 HG SER A 31 -5.603 8.348 1.526 1.00 0.00 H new ATOM 477 N TYR A 32 -7.608 6.164 3.177 1.00 0.00 N ATOM 478 CA TYR A 32 -8.655 6.068 4.232 1.00 0.00 C ATOM 479 C TYR A 32 -9.919 6.795 3.767 1.00 0.00 C ATOM 480 O TYR A 32 -10.940 6.183 3.521 1.00 0.00 O ATOM 481 CB TYR A 32 -8.141 6.712 5.521 1.00 0.00 C ATOM 482 CG TYR A 32 -7.347 5.698 6.310 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.878 4.425 6.545 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.080 6.032 6.806 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.144 3.485 7.277 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.347 5.090 7.537 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.878 3.817 7.772 1.00 0.00 C ATOM 488 OH TYR A 32 -5.153 2.889 8.493 1.00 0.00 O ATOM 0 H TYR A 32 -6.855 6.825 3.370 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.888 5.019 4.417 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -7.517 7.574 5.285 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -8.978 7.077 6.116 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.854 4.168 6.161 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -5.670 7.014 6.625 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.555 2.503 7.460 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.370 5.346 7.920 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.296 3.281 8.762 1.00 0.00 H new ATOM 498 N PHE A 33 -9.856 8.095 3.640 1.00 0.00 N ATOM 499 CA PHE A 33 -11.051 8.861 3.185 1.00 0.00 C ATOM 500 C PHE A 33 -10.871 10.355 3.510 1.00 0.00 C ATOM 501 O PHE A 33 -11.065 11.190 2.649 1.00 0.00 O ATOM 502 CB PHE A 33 -12.315 8.302 3.868 1.00 0.00 C ATOM 503 CG PHE A 33 -13.390 9.365 3.950 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.639 10.197 2.853 1.00 0.00 C ATOM 505 CD2 PHE A 33 -14.139 9.514 5.125 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.635 11.178 2.929 1.00 0.00 C ATOM 507 CE2 PHE A 33 -15.135 10.494 5.202 1.00 0.00 C ATOM 508 CZ PHE A 33 -15.384 11.327 4.103 1.00 0.00 C ATOM 0 H PHE A 33 -9.028 8.658 3.832 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.162 8.755 2.106 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.687 7.443 3.310 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -12.068 7.949 4.869 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.062 10.082 1.947 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.947 8.872 5.972 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.826 11.820 2.082 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -15.712 10.608 6.108 1.00 0.00 H new ATOM 0 HZ PHE A 33 -16.153 12.083 4.161 1.00 0.00 H new ATOM 518 N PRO A 34 -10.509 10.655 4.736 1.00 0.00 N ATOM 519 CA PRO A 34 -10.306 12.050 5.177 1.00 0.00 C ATOM 520 C PRO A 34 -8.951 12.586 4.693 1.00 0.00 C ATOM 521 O PRO A 34 -8.047 12.801 5.474 1.00 0.00 O ATOM 522 CB PRO A 34 -10.337 11.951 6.704 1.00 0.00 C ATOM 523 CG PRO A 34 -9.987 10.486 7.054 1.00 0.00 C ATOM 524 CD PRO A 34 -10.273 9.648 5.795 1.00 0.00 C ATOM 0 HA PRO A 34 -11.056 12.733 4.780 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.620 12.639 7.152 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.320 12.218 7.091 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.941 10.398 7.348 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -10.585 10.136 7.895 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.432 9.000 5.548 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.142 9.004 5.934 1.00 0.00 H new ATOM 532 N GLY A 35 -8.816 12.812 3.415 1.00 0.00 N ATOM 533 CA GLY A 35 -7.530 13.344 2.876 1.00 0.00 C ATOM 534 C GLY A 35 -6.348 12.653 3.561 1.00 0.00 C ATOM 535 O GLY A 35 -5.379 13.284 3.933 1.00 0.00 O ATOM 0 H GLY A 35 -9.543 12.651 2.718 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.483 13.181 1.799 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.476 14.421 3.038 1.00 0.00 H new ATOM 539 N SER A 36 -6.421 11.361 3.731 1.00 0.00 N ATOM 540 CA SER A 36 -5.298 10.637 4.391 1.00 0.00 C ATOM 541 C SER A 36 -4.286 10.194 3.332 1.00 0.00 C ATOM 542 O SER A 36 -4.628 9.538 2.368 1.00 0.00 O ATOM 543 CB SER A 36 -5.844 9.409 5.121 1.00 0.00 C ATOM 544 OG SER A 36 -5.708 9.600 6.522 1.00 0.00 O ATOM 0 H SER A 36 -7.206 10.778 3.443 1.00 0.00 H new ATOM 0 HA SER A 36 -4.809 11.297 5.107 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.892 9.254 4.863 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.303 8.515 4.809 1.00 0.00 H new ATOM 0 HG SER A 36 -6.198 8.896 6.997 1.00 0.00 H new ATOM 550 N THR A 37 -3.041 10.549 3.503 1.00 0.00 N ATOM 551 CA THR A 37 -2.009 10.148 2.505 1.00 0.00 C ATOM 552 C THR A 37 -1.784 8.636 2.580 1.00 0.00 C ATOM 553 O THR A 37 -1.343 8.018 1.632 1.00 0.00 O ATOM 554 CB THR A 37 -0.696 10.874 2.810 1.00 0.00 C ATOM 555 OG1 THR A 37 0.216 10.663 1.742 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.098 10.330 4.109 1.00 0.00 C ATOM 0 H THR A 37 -2.695 11.098 4.289 1.00 0.00 H new ATOM 0 HA THR A 37 -2.349 10.415 1.504 1.00 0.00 H new ATOM 0 HB THR A 37 -0.887 11.941 2.922 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.488 11.527 1.369 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.837 10.848 4.324 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.799 10.491 4.928 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.095 9.263 4.002 1.00 0.00 H new ATOM 564 N TYR A 38 -2.086 8.036 3.698 1.00 0.00 N ATOM 565 CA TYR A 38 -1.890 6.565 3.830 1.00 0.00 C ATOM 566 C TYR A 38 -3.251 5.885 3.975 1.00 0.00 C ATOM 567 O TYR A 38 -4.236 6.510 4.314 1.00 0.00 O ATOM 568 CB TYR A 38 -1.036 6.272 5.066 1.00 0.00 C ATOM 569 CG TYR A 38 0.402 6.069 4.649 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.023 6.996 3.803 1.00 0.00 C ATOM 571 CD2 TYR A 38 1.115 4.956 5.111 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.356 6.808 3.418 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.448 4.769 4.725 1.00 0.00 C ATOM 574 CZ TYR A 38 3.069 5.695 3.880 1.00 0.00 C ATOM 575 OH TYR A 38 4.384 5.512 3.500 1.00 0.00 O ATOM 0 H TYR A 38 -2.460 8.500 4.526 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.384 6.183 2.943 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.107 7.097 5.774 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.407 5.382 5.575 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.474 7.856 3.448 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.637 4.242 5.765 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.835 7.522 2.764 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.997 3.909 5.080 1.00 0.00 H new ATOM 0 HH TYR A 38 4.732 4.692 3.909 1.00 0.00 H new ATOM 585 N GLY A 39 -3.320 4.606 3.722 1.00 0.00 N ATOM 586 CA GLY A 39 -4.623 3.892 3.845 1.00 0.00 C ATOM 587 C GLY A 39 -4.375 2.427 4.201 1.00 0.00 C ATOM 588 O GLY A 39 -3.452 2.099 4.921 1.00 0.00 O ATOM 0 H GLY A 39 -2.532 4.025 3.436 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.236 4.364 4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.176 3.960 2.908 1.00 0.00 H new ATOM 592 N ARG A 40 -5.195 1.541 3.705 1.00 0.00 N ATOM 593 CA ARG A 40 -5.010 0.095 4.014 1.00 0.00 C ATOM 594 C ARG A 40 -4.720 -0.671 2.722 1.00 0.00 C ATOM 595 O ARG A 40 -4.855 -0.146 1.633 1.00 0.00 O ATOM 596 CB ARG A 40 -6.290 -0.452 4.651 1.00 0.00 C ATOM 597 CG ARG A 40 -6.175 -0.389 6.176 1.00 0.00 C ATOM 598 CD ARG A 40 -7.270 -1.252 6.803 1.00 0.00 C ATOM 599 NE ARG A 40 -7.481 -0.839 8.219 1.00 0.00 N ATOM 600 CZ ARG A 40 -8.533 -1.258 8.868 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.642 -2.519 9.189 1.00 0.00 N ATOM 602 NH2 ARG A 40 -9.476 -0.417 9.195 1.00 0.00 N ATOM 0 H ARG A 40 -5.986 1.757 3.098 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.174 -0.027 4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.150 0.128 4.317 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.456 -1.481 4.331 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.193 -0.741 6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.269 0.642 6.517 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.198 -1.146 6.240 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.988 -2.304 6.758 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.805 -0.230 8.680 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.905 -3.176 8.933 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.464 -2.847 9.696 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.391 0.568 8.943 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.298 -0.745 9.702 1.00 0.00 H new ATOM 616 N CYS A 41 -4.331 -1.911 2.835 1.00 0.00 N ATOM 617 CA CYS A 41 -4.040 -2.716 1.615 1.00 0.00 C ATOM 618 C CYS A 41 -4.852 -4.012 1.663 1.00 0.00 C ATOM 619 O CYS A 41 -5.021 -4.610 2.709 1.00 0.00 O ATOM 620 CB CYS A 41 -2.546 -3.051 1.561 1.00 0.00 C ATOM 621 SG CYS A 41 -2.172 -3.890 0.001 1.00 0.00 S ATOM 0 H CYS A 41 -4.202 -2.402 3.720 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.311 -2.144 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.955 -2.139 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.274 -3.688 2.403 1.00 0.00 H new ATOM 626 N GLN A 42 -5.360 -4.454 0.546 1.00 0.00 N ATOM 627 CA GLN A 42 -6.163 -5.708 0.539 1.00 0.00 C ATOM 628 C GLN A 42 -5.989 -6.424 -0.802 1.00 0.00 C ATOM 629 O GLN A 42 -5.242 -5.990 -1.657 1.00 0.00 O ATOM 630 CB GLN A 42 -7.639 -5.368 0.746 1.00 0.00 C ATOM 631 CG GLN A 42 -7.995 -5.507 2.226 1.00 0.00 C ATOM 632 CD GLN A 42 -8.123 -4.120 2.854 1.00 0.00 C ATOM 633 OE1 GLN A 42 -7.136 -3.512 3.221 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.306 -3.586 2.994 1.00 0.00 N ATOM 0 H GLN A 42 -5.254 -4.001 -0.362 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.822 -6.360 1.343 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.839 -4.351 0.407 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.263 -6.032 0.148 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.931 -6.055 2.336 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.227 -6.082 2.743 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.135 -4.095 2.687 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -9.401 -2.660 3.411 1.00 0.00 H new ATOM 643 N ARG A 43 -6.672 -7.518 -0.992 1.00 0.00 N ATOM 644 CA ARG A 43 -6.549 -8.263 -2.278 1.00 0.00 C ATOM 645 C ARG A 43 -7.593 -7.748 -3.268 1.00 0.00 C ATOM 646 O ARG A 43 -8.216 -8.511 -3.980 1.00 0.00 O ATOM 647 CB ARG A 43 -6.776 -9.755 -2.025 1.00 0.00 C ATOM 648 CG ARG A 43 -5.491 -10.529 -2.337 1.00 0.00 C ATOM 649 CD ARG A 43 -5.786 -12.030 -2.324 1.00 0.00 C ATOM 650 NE ARG A 43 -4.605 -12.763 -1.783 1.00 0.00 N ATOM 651 CZ ARG A 43 -4.368 -13.989 -2.167 1.00 0.00 C ATOM 652 NH1 ARG A 43 -5.254 -14.921 -1.955 1.00 0.00 N ATOM 653 NH2 ARG A 43 -3.243 -14.279 -2.762 1.00 0.00 N ATOM 0 H ARG A 43 -7.311 -7.930 -0.312 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.552 -8.112 -2.692 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -7.068 -9.918 -0.988 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.593 -10.120 -2.648 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.102 -10.232 -3.311 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.723 -10.292 -1.601 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.665 -12.234 -1.713 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.012 -12.376 -3.333 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.984 -12.308 -1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.132 -14.693 -1.489 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.069 -15.878 -2.255 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.550 -13.549 -2.927 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.057 -15.236 -3.062 1.00 0.00 H new ATOM 667 N TYR A 44 -7.792 -6.459 -3.319 1.00 0.00 N ATOM 668 CA TYR A 44 -8.797 -5.895 -4.266 1.00 0.00 C ATOM 669 C TYR A 44 -10.200 -6.335 -3.843 1.00 0.00 C ATOM 670 O TYR A 44 -10.325 -7.434 -3.328 1.00 0.00 O ATOM 671 CB TYR A 44 -8.507 -6.405 -5.679 1.00 0.00 C ATOM 672 CG TYR A 44 -9.163 -5.492 -6.688 1.00 0.00 C ATOM 673 CD1 TYR A 44 -8.854 -4.126 -6.701 1.00 0.00 C ATOM 674 CD2 TYR A 44 -10.080 -6.012 -7.610 1.00 0.00 C ATOM 675 CE1 TYR A 44 -9.461 -3.281 -7.637 1.00 0.00 C ATOM 676 CE2 TYR A 44 -10.687 -5.166 -8.546 1.00 0.00 C ATOM 677 CZ TYR A 44 -10.378 -3.801 -8.559 1.00 0.00 C ATOM 678 OH TYR A 44 -10.978 -2.967 -9.481 1.00 0.00 O ATOM 679 OXT TYR A 44 -11.125 -5.565 -4.042 1.00 0.00 O ATOM 0 H TYR A 44 -7.302 -5.772 -2.746 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.739 -4.807 -4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.431 -6.441 -5.851 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.882 -7.422 -5.794 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.148 -3.725 -5.989 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -10.319 -7.065 -7.599 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.222 -2.228 -7.648 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -11.394 -5.567 -9.258 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.586 -3.488 -10.046 1.00 0.00 H new TER 689 TYR A 44