USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 110:sc= -1.56 USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= 0.399 (180deg=0.269) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -5:sc= 0.419 USER MOD Single : A 35 ASN : amide:sc= -2.8 K(o=-2.8,f=-4!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl -115:sc= -2 (180deg=-6.01!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -17.4! C(o=-17!,f=-18!) USER MOD Single : A 49 MET CE :methyl -141:sc= -0.2 (180deg=-1.39) USER MOD Single : A 56 ASN : amide:sc= -2.86! C(o=-2.9!,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.895 12.082 1.469 1.00 0.00 N ATOM 67 CA LEU A 8 2.813 11.145 1.217 1.00 0.00 C ATOM 68 C LEU A 8 1.486 11.905 1.170 1.00 0.00 C ATOM 69 O LEU A 8 1.407 13.051 1.611 1.00 0.00 O ATOM 70 CB LEU A 8 2.836 10.012 2.245 1.00 0.00 C ATOM 71 CG LEU A 8 3.279 8.643 1.724 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.698 8.704 1.157 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.141 7.573 2.808 1.00 0.00 C ATOM 0 HA LEU A 8 2.942 10.667 0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.500 10.301 3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.837 9.912 2.668 1.00 0.00 H new ATOM 0 HG LEU A 8 2.618 8.360 0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.987 7.718 0.794 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.731 9.418 0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.389 9.020 1.939 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.462 6.610 2.412 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.762 7.839 3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.100 7.506 3.123 1.00 0.00 H new ATOM 85 N ASP A 9 0.477 11.237 0.631 1.00 0.00 N ATOM 86 CA ASP A 9 -0.842 11.835 0.520 1.00 0.00 C ATOM 87 C ASP A 9 -1.878 10.892 1.134 1.00 0.00 C ATOM 88 O ASP A 9 -2.365 9.980 0.468 1.00 0.00 O ATOM 89 CB ASP A 9 -1.222 12.064 -0.945 1.00 0.00 C ATOM 90 CG ASP A 9 -1.564 13.511 -1.305 1.00 0.00 C ATOM 91 OD1 ASP A 9 -2.330 14.123 -0.530 1.00 0.00 O ATOM 92 OD2 ASP A 9 -1.052 13.973 -2.348 1.00 0.00 O ATOM 0 H ASP A 9 0.547 10.287 0.266 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.823 12.792 1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.396 11.734 -1.575 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.078 11.433 -1.186 1.00 0.00 H new ATOM 97 N GLU A 10 -2.185 11.144 2.399 1.00 0.00 N ATOM 98 CA GLU A 10 -3.154 10.329 3.111 1.00 0.00 C ATOM 99 C GLU A 10 -4.483 10.301 2.353 1.00 0.00 C ATOM 100 O GLU A 10 -5.027 9.231 2.085 1.00 0.00 O ATOM 101 CB GLU A 10 -3.349 10.834 4.542 1.00 0.00 C ATOM 102 CG GLU A 10 -2.161 10.450 5.425 1.00 0.00 C ATOM 103 CD GLU A 10 -0.900 11.210 5.009 1.00 0.00 C ATOM 104 OE1 GLU A 10 -0.857 12.430 5.280 1.00 0.00 O ATOM 105 OE2 GLU A 10 -0.007 10.555 4.429 1.00 0.00 O ATOM 0 H GLU A 10 -1.779 11.901 2.949 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.770 9.310 3.170 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.467 11.918 4.536 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.266 10.416 4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.393 10.667 6.468 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.983 9.377 5.355 1.00 0.00 H new ATOM 112 N SER A 11 -4.968 11.491 2.029 1.00 0.00 N ATOM 113 CA SER A 11 -6.223 11.617 1.307 1.00 0.00 C ATOM 114 C SER A 11 -6.296 10.566 0.198 1.00 0.00 C ATOM 115 O SER A 11 -7.345 9.963 -0.023 1.00 0.00 O ATOM 116 CB SER A 11 -6.382 13.021 0.720 1.00 0.00 C ATOM 117 OG SER A 11 -7.168 13.864 1.558 1.00 0.00 O ATOM 0 H SER A 11 -4.514 12.377 2.253 1.00 0.00 H new ATOM 0 HA SER A 11 -7.040 11.452 2.009 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.398 13.468 0.577 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.847 12.952 -0.263 1.00 0.00 H new ATOM 0 HG SER A 11 -7.245 14.752 1.150 1.00 0.00 H new ATOM 123 N VAL A 12 -5.167 10.379 -0.471 1.00 0.00 N ATOM 124 CA VAL A 12 -5.091 9.411 -1.553 1.00 0.00 C ATOM 125 C VAL A 12 -5.182 7.998 -0.974 1.00 0.00 C ATOM 126 O VAL A 12 -5.943 7.168 -1.469 1.00 0.00 O ATOM 127 CB VAL A 12 -3.819 9.641 -2.371 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.549 8.462 -3.309 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.899 10.955 -3.151 1.00 0.00 C ATOM 0 H VAL A 12 -4.299 10.881 -0.285 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.930 9.536 -2.238 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.983 9.714 -1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.639 8.651 -3.879 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.427 7.551 -2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.388 8.343 -3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.982 11.094 -3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.751 10.923 -3.831 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.021 11.785 -2.455 1.00 0.00 H new ATOM 139 N ILE A 13 -4.394 7.767 0.066 1.00 0.00 N ATOM 140 CA ILE A 13 -4.376 6.468 0.717 1.00 0.00 C ATOM 141 C ILE A 13 -5.795 6.106 1.162 1.00 0.00 C ATOM 142 O ILE A 13 -6.273 5.006 0.888 1.00 0.00 O ATOM 143 CB ILE A 13 -3.353 6.453 1.855 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.943 6.731 1.328 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.423 5.141 2.638 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.168 7.635 2.288 1.00 0.00 C ATOM 0 H ILE A 13 -3.764 8.457 0.474 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.053 5.696 0.018 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.602 7.256 2.549 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.408 5.791 1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.004 7.203 0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.686 5.157 3.441 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.420 5.024 3.063 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.213 4.306 1.969 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.170 7.817 1.890 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.693 8.584 2.398 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.088 7.149 3.261 1.00 0.00 H new ATOM 158 N ILE A 14 -6.428 7.051 1.840 1.00 0.00 N ATOM 159 CA ILE A 14 -7.782 6.846 2.325 1.00 0.00 C ATOM 160 C ILE A 14 -8.658 6.338 1.178 1.00 0.00 C ATOM 161 O ILE A 14 -9.362 5.340 1.325 1.00 0.00 O ATOM 162 CB ILE A 14 -8.313 8.118 2.988 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.744 8.280 4.399 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.843 8.143 2.980 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.595 9.291 4.414 1.00 0.00 C ATOM 0 H ILE A 14 -6.028 7.962 2.065 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.797 6.081 3.101 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.974 8.974 2.405 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.532 8.609 5.077 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.390 7.316 4.765 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.194 9.058 3.457 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.202 8.109 1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.224 7.280 3.526 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.209 9.388 5.429 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.799 8.947 3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.958 10.260 4.070 1.00 0.00 H new ATOM 177 N GLN A 15 -8.586 7.048 0.062 1.00 0.00 N ATOM 178 CA GLN A 15 -9.364 6.681 -1.109 1.00 0.00 C ATOM 179 C GLN A 15 -9.139 5.208 -1.457 1.00 0.00 C ATOM 180 O GLN A 15 -10.093 4.440 -1.567 1.00 0.00 O ATOM 181 CB GLN A 15 -9.024 7.583 -2.297 1.00 0.00 C ATOM 182 CG GLN A 15 -9.226 9.057 -1.942 1.00 0.00 C ATOM 183 CD GLN A 15 -10.224 9.719 -2.894 1.00 0.00 C ATOM 184 OE1 GLN A 15 -11.428 9.680 -2.699 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.659 10.328 -3.933 1.00 0.00 N ATOM 0 H GLN A 15 -8.001 7.875 -0.056 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.420 6.822 -0.878 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.990 7.417 -2.600 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.652 7.321 -3.148 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.585 9.142 -0.916 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.271 9.580 -1.989 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.644 10.323 -4.037 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.240 10.800 -4.626 1.00 0.00 H new ATOM 194 N LEU A 16 -7.871 4.859 -1.619 1.00 0.00 N ATOM 195 CA LEU A 16 -7.508 3.492 -1.951 1.00 0.00 C ATOM 196 C LEU A 16 -8.081 2.545 -0.894 1.00 0.00 C ATOM 197 O LEU A 16 -8.696 1.534 -1.229 1.00 0.00 O ATOM 198 CB LEU A 16 -5.994 3.368 -2.132 1.00 0.00 C ATOM 199 CG LEU A 16 -5.375 4.244 -3.222 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.892 4.498 -2.946 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.604 3.638 -4.609 1.00 0.00 C ATOM 0 H LEU A 16 -7.082 5.499 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.944 3.204 -2.907 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.514 3.609 -1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.759 2.327 -2.353 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.876 5.212 -3.206 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.477 5.123 -3.736 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.782 5.004 -1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.359 3.548 -2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.154 4.281 -5.366 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.147 2.649 -4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.674 3.552 -4.796 1.00 0.00 H new ATOM 213 N VAL A 17 -7.859 2.907 0.361 1.00 0.00 N ATOM 214 CA VAL A 17 -8.345 2.103 1.469 1.00 0.00 C ATOM 215 C VAL A 17 -9.873 2.048 1.422 1.00 0.00 C ATOM 216 O VAL A 17 -10.477 1.074 1.868 1.00 0.00 O ATOM 217 CB VAL A 17 -7.807 2.654 2.791 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.528 2.021 3.983 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.294 2.450 2.895 1.00 0.00 C ATOM 0 H VAL A 17 -7.349 3.747 0.635 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.980 1.079 1.387 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.003 3.726 2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.127 2.430 4.910 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.594 2.240 3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.378 0.942 3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.937 2.850 3.844 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.066 1.385 2.842 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.800 2.969 2.074 1.00 0.00 H new ATOM 229 N GLU A 18 -10.455 3.107 0.878 1.00 0.00 N ATOM 230 CA GLU A 18 -11.901 3.192 0.766 1.00 0.00 C ATOM 231 C GLU A 18 -12.421 2.134 -0.209 1.00 0.00 C ATOM 232 O GLU A 18 -13.513 1.598 -0.025 1.00 0.00 O ATOM 233 CB GLU A 18 -12.337 4.594 0.338 1.00 0.00 C ATOM 234 CG GLU A 18 -13.196 5.255 1.418 1.00 0.00 C ATOM 235 CD GLU A 18 -14.384 4.367 1.792 1.00 0.00 C ATOM 236 OE1 GLU A 18 -15.340 4.329 0.988 1.00 0.00 O ATOM 237 OE2 GLU A 18 -14.310 3.747 2.875 1.00 0.00 O ATOM 0 H GLU A 18 -9.951 3.914 0.510 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.334 2.997 1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.458 5.208 0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.900 4.535 -0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.589 5.449 2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.556 6.220 1.061 1.00 0.00 H new ATOM 244 N MET A 19 -11.615 1.865 -1.226 1.00 0.00 N ATOM 245 CA MET A 19 -11.980 0.881 -2.230 1.00 0.00 C ATOM 246 C MET A 19 -11.966 -0.532 -1.644 1.00 0.00 C ATOM 247 O MET A 19 -12.570 -1.446 -2.204 1.00 0.00 O ATOM 248 CB MET A 19 -10.999 0.958 -3.401 1.00 0.00 C ATOM 249 CG MET A 19 -11.360 2.107 -4.345 1.00 0.00 C ATOM 250 SD MET A 19 -11.653 1.478 -5.989 1.00 0.00 S ATOM 251 CE MET A 19 -10.073 1.830 -6.742 1.00 0.00 C ATOM 0 H MET A 19 -10.710 2.312 -1.376 1.00 0.00 H new ATOM 0 HA MET A 19 -12.990 1.100 -2.576 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.986 1.098 -3.023 1.00 0.00 H new ATOM 0 HB3 MET A 19 -11.007 0.016 -3.949 1.00 0.00 H new ATOM 0 HG2 MET A 19 -12.248 2.622 -3.980 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.553 2.839 -4.365 1.00 0.00 H new ATOM 0 HE1 MET A 19 -10.083 1.498 -7.780 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.884 2.903 -6.706 1.00 0.00 H new ATOM 0 HE3 MET A 19 -9.287 1.304 -6.200 1.00 0.00 H new ATOM 261 N GLY A 20 -11.271 -0.667 -0.524 1.00 0.00 N ATOM 262 CA GLY A 20 -11.171 -1.954 0.144 1.00 0.00 C ATOM 263 C GLY A 20 -9.736 -2.484 0.099 1.00 0.00 C ATOM 264 O GLY A 20 -9.507 -3.634 -0.274 1.00 0.00 O ATOM 0 H GLY A 20 -10.772 0.093 -0.062 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.494 -1.856 1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.842 -2.669 -0.333 1.00 0.00 H new ATOM 268 N PHE A 21 -8.808 -1.621 0.484 1.00 0.00 N ATOM 269 CA PHE A 21 -7.402 -1.988 0.492 1.00 0.00 C ATOM 270 C PHE A 21 -6.759 -1.666 1.843 1.00 0.00 C ATOM 271 O PHE A 21 -7.242 -0.803 2.574 1.00 0.00 O ATOM 272 CB PHE A 21 -6.717 -1.159 -0.596 1.00 0.00 C ATOM 273 CG PHE A 21 -6.912 -1.707 -2.011 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.712 -3.028 -2.262 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.284 -0.872 -3.018 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.893 -3.537 -3.575 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.465 -1.380 -4.331 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.266 -2.702 -4.582 1.00 0.00 C ATOM 0 H PHE A 21 -9.002 -0.668 0.793 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.296 -3.058 0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.100 -0.139 -0.556 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.650 -1.107 -0.381 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.415 -3.691 -1.462 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.442 0.178 -2.819 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.735 -4.587 -3.774 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.761 -0.717 -5.131 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.404 -3.089 -5.581 1.00 0.00 H new ATOM 288 N PRO A 22 -5.651 -2.396 2.141 1.00 0.00 N ATOM 289 CA PRO A 22 -4.938 -2.197 3.391 1.00 0.00 C ATOM 290 C PRO A 22 -4.119 -0.905 3.355 1.00 0.00 C ATOM 291 O PRO A 22 -3.324 -0.695 2.440 1.00 0.00 O ATOM 292 CB PRO A 22 -4.079 -3.440 3.556 1.00 0.00 C ATOM 293 CG PRO A 22 -3.990 -4.072 2.176 1.00 0.00 C ATOM 294 CD PRO A 22 -5.051 -3.427 1.299 1.00 0.00 C ATOM 0 HA PRO A 22 -5.607 -2.076 4.243 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.089 -3.183 3.932 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.524 -4.130 4.273 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.998 -3.920 1.750 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.149 -5.149 2.238 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.613 -2.997 0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.794 -4.156 0.975 1.00 0.00 H new ATOM 302 N MET A 23 -4.341 -0.073 4.362 1.00 0.00 N ATOM 303 CA MET A 23 -3.633 1.192 4.457 1.00 0.00 C ATOM 304 C MET A 23 -2.144 1.011 4.160 1.00 0.00 C ATOM 305 O MET A 23 -1.625 1.580 3.200 1.00 0.00 O ATOM 306 CB MET A 23 -3.807 1.770 5.863 1.00 0.00 C ATOM 307 CG MET A 23 -4.038 3.282 5.810 1.00 0.00 C ATOM 308 SD MET A 23 -5.682 3.669 6.387 1.00 0.00 S ATOM 309 CE MET A 23 -5.681 5.440 6.158 1.00 0.00 C ATOM 0 H MET A 23 -5.001 -0.250 5.119 1.00 0.00 H new ATOM 0 HA MET A 23 -4.050 1.877 3.719 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.650 1.287 6.357 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.921 1.555 6.461 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.298 3.793 6.426 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.908 3.643 4.790 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.642 5.848 6.472 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.885 5.884 6.757 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.515 5.671 5.106 1.00 0.00 H new ATOM 319 N ASP A 24 -1.497 0.217 5.001 1.00 0.00 N ATOM 320 CA ASP A 24 -0.077 -0.046 4.840 1.00 0.00 C ATOM 321 C ASP A 24 0.239 -0.225 3.354 1.00 0.00 C ATOM 322 O ASP A 24 1.053 0.509 2.796 1.00 0.00 O ATOM 323 CB ASP A 24 0.331 -1.328 5.568 1.00 0.00 C ATOM 324 CG ASP A 24 1.314 -1.130 6.724 1.00 0.00 C ATOM 325 OD1 ASP A 24 2.142 -0.200 6.612 1.00 0.00 O ATOM 326 OD2 ASP A 24 1.215 -1.913 7.693 1.00 0.00 O ATOM 0 H ASP A 24 -1.930 -0.253 5.796 1.00 0.00 H new ATOM 0 HA ASP A 24 0.472 0.797 5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.567 -1.811 5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 24 0.776 -2.012 4.846 1.00 0.00 H new ATOM 331 N ALA A 25 -0.422 -1.205 2.755 1.00 0.00 N ATOM 332 CA ALA A 25 -0.221 -1.490 1.344 1.00 0.00 C ATOM 333 C ALA A 25 -0.400 -0.202 0.538 1.00 0.00 C ATOM 334 O ALA A 25 0.398 0.094 -0.350 1.00 0.00 O ATOM 335 CB ALA A 25 -1.186 -2.593 0.904 1.00 0.00 C ATOM 0 H ALA A 25 -1.097 -1.811 3.221 1.00 0.00 H new ATOM 0 HA ALA A 25 0.791 -1.852 1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.036 -2.807 -0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.998 -3.495 1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.213 -2.264 1.065 1.00 0.00 H new ATOM 341 N CYS A 26 -1.453 0.528 0.876 1.00 0.00 N ATOM 342 CA CYS A 26 -1.747 1.777 0.194 1.00 0.00 C ATOM 343 C CYS A 26 -0.561 2.724 0.394 1.00 0.00 C ATOM 344 O CYS A 26 -0.096 3.350 -0.557 1.00 0.00 O ATOM 345 CB CYS A 26 -3.058 2.394 0.685 1.00 0.00 C ATOM 346 SG CYS A 26 -4.479 1.438 0.040 1.00 0.00 S ATOM 0 H CYS A 26 -2.113 0.279 1.613 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.886 1.589 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.080 2.403 1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.127 3.431 0.356 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.047 0.794 1.016 1.00 0.00 H new ATOM 352 N ARG A 27 -0.108 2.799 1.636 1.00 0.00 N ATOM 353 CA ARG A 27 1.014 3.659 1.972 1.00 0.00 C ATOM 354 C ARG A 27 2.281 3.182 1.258 1.00 0.00 C ATOM 355 O ARG A 27 3.148 3.987 0.921 1.00 0.00 O ATOM 356 CB ARG A 27 1.263 3.675 3.482 1.00 0.00 C ATOM 357 CG ARG A 27 0.471 4.796 4.156 1.00 0.00 C ATOM 358 CD ARG A 27 0.308 4.528 5.654 1.00 0.00 C ATOM 359 NE ARG A 27 1.236 5.385 6.425 1.00 0.00 N ATOM 360 CZ ARG A 27 1.342 5.366 7.761 1.00 0.00 C ATOM 361 NH1 ARG A 27 0.580 4.532 8.482 1.00 0.00 N ATOM 362 NH2 ARG A 27 2.212 6.179 8.376 1.00 0.00 N ATOM 0 H ARG A 27 -0.497 2.279 2.422 1.00 0.00 H new ATOM 0 HA ARG A 27 0.767 4.669 1.645 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.978 2.715 3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.327 3.808 3.677 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.981 5.747 4.007 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.510 4.884 3.690 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.720 4.726 5.958 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.507 3.478 5.868 1.00 0.00 H new ATOM 0 HE ARG A 27 1.832 6.031 5.907 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.081 3.912 8.014 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.661 4.518 9.499 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.794 6.812 7.827 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.293 6.164 9.393 1.00 0.00 H new ATOM 376 N LYS A 28 2.348 1.876 1.049 1.00 0.00 N ATOM 377 CA LYS A 28 3.494 1.282 0.382 1.00 0.00 C ATOM 378 C LYS A 28 3.586 1.828 -1.045 1.00 0.00 C ATOM 379 O LYS A 28 4.631 2.334 -1.453 1.00 0.00 O ATOM 380 CB LYS A 28 3.424 -0.245 0.452 1.00 0.00 C ATOM 381 CG LYS A 28 3.858 -0.750 1.830 1.00 0.00 C ATOM 382 CD LYS A 28 4.386 -2.184 1.746 1.00 0.00 C ATOM 383 CE LYS A 28 3.403 -3.087 0.997 1.00 0.00 C ATOM 384 NZ LYS A 28 4.035 -4.387 0.678 1.00 0.00 N ATOM 0 H LYS A 28 1.627 1.212 1.330 1.00 0.00 H new ATOM 0 HA LYS A 28 4.417 1.559 0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.407 -0.576 0.243 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.064 -0.678 -0.316 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.631 -0.097 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.014 -0.709 2.519 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.351 -2.191 1.239 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.551 -2.574 2.750 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.512 -3.248 1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.078 -2.598 0.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.297 -5.103 0.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.612 -4.291 -0.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.641 -4.682 1.470 1.00 0.00 H new ATOM 398 N ALA A 29 2.480 1.706 -1.764 1.00 0.00 N ATOM 399 CA ALA A 29 2.424 2.181 -3.136 1.00 0.00 C ATOM 400 C ALA A 29 2.859 3.647 -3.182 1.00 0.00 C ATOM 401 O ALA A 29 3.904 3.971 -3.744 1.00 0.00 O ATOM 402 CB ALA A 29 1.013 1.973 -3.691 1.00 0.00 C ATOM 0 H ALA A 29 1.616 1.285 -1.422 1.00 0.00 H new ATOM 0 HA ALA A 29 3.109 1.614 -3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.971 2.329 -4.720 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.764 0.912 -3.664 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.298 2.529 -3.085 1.00 0.00 H new ATOM 408 N VAL A 30 2.035 4.495 -2.584 1.00 0.00 N ATOM 409 CA VAL A 30 2.321 5.919 -2.549 1.00 0.00 C ATOM 410 C VAL A 30 3.814 6.128 -2.293 1.00 0.00 C ATOM 411 O VAL A 30 4.499 6.775 -3.084 1.00 0.00 O ATOM 412 CB VAL A 30 1.433 6.606 -1.509 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.725 8.106 -1.445 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.047 6.347 -1.795 1.00 0.00 C ATOM 0 H VAL A 30 1.169 4.223 -2.120 1.00 0.00 H new ATOM 0 HA VAL A 30 2.088 6.379 -3.509 1.00 0.00 H new ATOM 0 HB VAL A 30 1.665 6.177 -0.534 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.081 8.571 -0.699 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.769 8.262 -1.172 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.534 8.556 -2.419 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.656 6.846 -1.041 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.300 6.735 -2.782 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.241 5.275 -1.766 1.00 0.00 H new ATOM 424 N TYR A 31 4.276 5.569 -1.184 1.00 0.00 N ATOM 425 CA TYR A 31 5.676 5.687 -0.813 1.00 0.00 C ATOM 426 C TYR A 31 6.587 5.320 -1.986 1.00 0.00 C ATOM 427 O TYR A 31 7.302 6.172 -2.512 1.00 0.00 O ATOM 428 CB TYR A 31 5.897 4.684 0.322 1.00 0.00 C ATOM 429 CG TYR A 31 7.352 4.579 0.784 1.00 0.00 C ATOM 430 CD1 TYR A 31 8.003 5.693 1.273 1.00 0.00 C ATOM 431 CD2 TYR A 31 8.013 3.369 0.712 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.372 5.594 1.708 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.382 3.270 1.147 1.00 0.00 C ATOM 434 CZ TYR A 31 9.994 4.387 1.623 1.00 0.00 C ATOM 435 OH TYR A 31 11.287 4.294 2.034 1.00 0.00 O ATOM 0 H TYR A 31 3.705 5.033 -0.530 1.00 0.00 H new ATOM 0 HA TYR A 31 5.910 6.710 -0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.276 4.969 1.171 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.558 3.701 -0.004 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.486 6.639 1.329 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.503 2.497 0.330 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.893 6.458 2.093 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.911 2.330 1.096 1.00 0.00 H new ATOM 0 HH TYR A 31 11.602 3.373 1.917 1.00 0.00 H new ATOM 445 N TYR A 32 6.530 4.051 -2.363 1.00 0.00 N ATOM 446 CA TYR A 32 7.341 3.561 -3.465 1.00 0.00 C ATOM 447 C TYR A 32 7.205 4.466 -4.691 1.00 0.00 C ATOM 448 O TYR A 32 8.165 4.656 -5.437 1.00 0.00 O ATOM 449 CB TYR A 32 6.794 2.174 -3.807 1.00 0.00 C ATOM 450 CG TYR A 32 7.182 1.087 -2.803 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.501 0.930 -2.431 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.212 0.262 -2.270 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.866 -0.093 -1.485 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.577 -0.761 -1.324 1.00 0.00 C ATOM 455 CZ TYR A 32 7.886 -0.888 -0.979 1.00 0.00 C ATOM 456 OH TYR A 32 8.230 -1.855 -0.086 1.00 0.00 O ATOM 0 H TYR A 32 5.935 3.348 -1.925 1.00 0.00 H new ATOM 0 HA TYR A 32 8.394 3.538 -3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.707 2.228 -3.866 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.153 1.887 -4.795 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.260 1.574 -2.849 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.179 0.384 -2.562 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.895 -0.226 -1.184 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.828 -1.412 -0.898 1.00 0.00 H new ATOM 0 HH TYR A 32 7.428 -2.345 0.191 1.00 0.00 H new ATOM 466 N THR A 33 6.006 5.002 -4.861 1.00 0.00 N ATOM 467 CA THR A 33 5.732 5.883 -5.984 1.00 0.00 C ATOM 468 C THR A 33 5.916 7.345 -5.572 1.00 0.00 C ATOM 469 O THR A 33 5.365 8.246 -6.202 1.00 0.00 O ATOM 470 CB THR A 33 4.325 5.570 -6.498 1.00 0.00 C ATOM 471 OG1 THR A 33 3.463 6.084 -5.487 1.00 0.00 O ATOM 472 CG2 THR A 33 4.028 4.069 -6.513 1.00 0.00 C ATOM 0 H THR A 33 5.213 4.843 -4.240 1.00 0.00 H new ATOM 0 HA THR A 33 6.437 5.716 -6.799 1.00 0.00 H new ATOM 0 HB THR A 33 4.208 5.974 -7.504 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.999 6.402 -4.731 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.018 3.902 -6.886 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.743 3.563 -7.162 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.112 3.671 -5.502 1.00 0.00 H new ATOM 480 N GLY A 34 6.694 7.535 -4.516 1.00 0.00 N ATOM 481 CA GLY A 34 6.958 8.872 -4.012 1.00 0.00 C ATOM 482 C GLY A 34 5.714 9.756 -4.123 1.00 0.00 C ATOM 483 O GLY A 34 5.812 10.930 -4.476 1.00 0.00 O ATOM 0 H GLY A 34 7.150 6.785 -3.996 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.277 8.816 -2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.778 9.320 -4.573 1.00 0.00 H new ATOM 487 N ASN A 35 4.572 9.157 -3.816 1.00 0.00 N ATOM 488 CA ASN A 35 3.311 9.875 -3.877 1.00 0.00 C ATOM 489 C ASN A 35 3.251 10.683 -5.175 1.00 0.00 C ATOM 490 O ASN A 35 3.573 11.870 -5.187 1.00 0.00 O ATOM 491 CB ASN A 35 3.175 10.850 -2.707 1.00 0.00 C ATOM 492 CG ASN A 35 1.876 11.653 -2.809 1.00 0.00 C ATOM 493 OD1 ASN A 35 1.056 11.446 -3.689 1.00 0.00 O ATOM 494 ND2 ASN A 35 1.735 12.577 -1.864 1.00 0.00 N ATOM 0 H ASN A 35 4.494 8.183 -3.524 1.00 0.00 H new ATOM 0 HA ASN A 35 2.504 9.143 -3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.193 10.299 -1.766 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.027 11.530 -2.695 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.902 13.165 -1.846 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.460 12.698 -1.157 1.00 0.00 H new ATOM 501 N SER A 36 2.836 10.007 -6.237 1.00 0.00 N ATOM 502 CA SER A 36 2.729 10.647 -7.537 1.00 0.00 C ATOM 503 C SER A 36 1.309 10.488 -8.084 1.00 0.00 C ATOM 504 O SER A 36 1.117 9.950 -9.173 1.00 0.00 O ATOM 505 CB SER A 36 3.746 10.066 -8.522 1.00 0.00 C ATOM 506 OG SER A 36 4.972 10.792 -8.514 1.00 0.00 O ATOM 0 H SER A 36 2.570 9.022 -6.223 1.00 0.00 H new ATOM 0 HA SER A 36 2.947 11.708 -7.415 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.940 9.024 -8.270 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.325 10.077 -9.527 1.00 0.00 H new ATOM 0 HG SER A 36 5.595 10.389 -9.154 1.00 0.00 H new ATOM 512 N GLY A 37 0.352 10.966 -7.303 1.00 0.00 N ATOM 513 CA GLY A 37 -1.045 10.884 -7.695 1.00 0.00 C ATOM 514 C GLY A 37 -1.659 9.552 -7.260 1.00 0.00 C ATOM 515 O GLY A 37 -0.944 8.639 -6.849 1.00 0.00 O ATOM 0 H GLY A 37 0.516 11.412 -6.400 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.601 11.708 -7.248 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.130 10.992 -8.776 1.00 0.00 H new ATOM 519 N ALA A 38 -2.978 9.483 -7.364 1.00 0.00 N ATOM 520 CA ALA A 38 -3.697 8.279 -6.986 1.00 0.00 C ATOM 521 C ALA A 38 -3.558 7.237 -8.099 1.00 0.00 C ATOM 522 O ALA A 38 -3.142 6.107 -7.848 1.00 0.00 O ATOM 523 CB ALA A 38 -5.158 8.626 -6.692 1.00 0.00 C ATOM 0 H ALA A 38 -3.568 10.242 -7.705 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.275 7.850 -6.077 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.697 7.722 -6.408 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.204 9.347 -5.876 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.616 9.057 -7.582 1.00 0.00 H new ATOM 529 N GLU A 39 -3.915 7.655 -9.304 1.00 0.00 N ATOM 530 CA GLU A 39 -3.836 6.772 -10.456 1.00 0.00 C ATOM 531 C GLU A 39 -2.468 6.089 -10.508 1.00 0.00 C ATOM 532 O GLU A 39 -2.381 4.862 -10.477 1.00 0.00 O ATOM 533 CB GLU A 39 -4.118 7.535 -11.752 1.00 0.00 C ATOM 534 CG GLU A 39 -4.690 6.604 -12.823 1.00 0.00 C ATOM 535 CD GLU A 39 -4.410 7.145 -14.226 1.00 0.00 C ATOM 536 OE1 GLU A 39 -3.211 7.285 -14.552 1.00 0.00 O ATOM 537 OE2 GLU A 39 -5.401 7.407 -14.941 1.00 0.00 O ATOM 0 H GLU A 39 -4.260 8.593 -9.508 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.601 6.002 -10.353 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.821 8.345 -11.556 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.198 7.993 -12.116 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -4.252 5.611 -12.718 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.765 6.495 -12.679 1.00 0.00 H new ATOM 544 N ALA A 40 -1.433 6.913 -10.586 1.00 0.00 N ATOM 545 CA ALA A 40 -0.073 6.404 -10.642 1.00 0.00 C ATOM 546 C ALA A 40 0.118 5.350 -9.549 1.00 0.00 C ATOM 547 O ALA A 40 0.328 4.175 -9.845 1.00 0.00 O ATOM 548 CB ALA A 40 0.913 7.566 -10.511 1.00 0.00 C ATOM 0 H ALA A 40 -1.509 7.930 -10.612 1.00 0.00 H new ATOM 0 HA ALA A 40 0.117 5.922 -11.601 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.933 7.184 -10.553 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.755 8.271 -11.328 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.754 8.072 -9.559 1.00 0.00 H new ATOM 554 N ALA A 41 0.039 5.810 -8.309 1.00 0.00 N ATOM 555 CA ALA A 41 0.200 4.921 -7.171 1.00 0.00 C ATOM 556 C ALA A 41 -0.621 3.651 -7.399 1.00 0.00 C ATOM 557 O ALA A 41 -0.089 2.544 -7.336 1.00 0.00 O ATOM 558 CB ALA A 41 -0.204 5.654 -5.890 1.00 0.00 C ATOM 0 H ALA A 41 -0.134 6.786 -8.068 1.00 0.00 H new ATOM 0 HA ALA A 41 1.243 4.623 -7.062 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.083 4.988 -5.036 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.429 6.531 -5.758 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.246 5.966 -5.962 1.00 0.00 H new ATOM 564 N MET A 42 -1.904 3.854 -7.661 1.00 0.00 N ATOM 565 CA MET A 42 -2.804 2.738 -7.899 1.00 0.00 C ATOM 566 C MET A 42 -2.109 1.633 -8.696 1.00 0.00 C ATOM 567 O MET A 42 -2.048 0.487 -8.253 1.00 0.00 O ATOM 568 CB MET A 42 -4.032 3.228 -8.670 1.00 0.00 C ATOM 569 CG MET A 42 -5.316 2.960 -7.883 1.00 0.00 C ATOM 570 SD MET A 42 -6.651 2.578 -9.005 1.00 0.00 S ATOM 571 CE MET A 42 -7.717 3.978 -8.707 1.00 0.00 C ATOM 0 H MET A 42 -2.341 4.774 -7.714 1.00 0.00 H new ATOM 0 HA MET A 42 -3.108 2.329 -6.935 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.939 4.296 -8.869 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.083 2.727 -9.637 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.162 2.131 -7.192 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.573 3.833 -7.282 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.606 3.898 -9.332 1.00 0.00 H new ATOM 0 HE2 MET A 42 -8.012 3.994 -7.658 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.185 4.898 -8.949 1.00 0.00 H new ATOM 581 N ASN A 43 -1.601 2.016 -9.859 1.00 0.00 N ATOM 582 CA ASN A 43 -0.912 1.072 -10.722 1.00 0.00 C ATOM 583 C ASN A 43 -0.029 0.159 -9.869 1.00 0.00 C ATOM 584 O ASN A 43 -0.161 -1.063 -9.920 1.00 0.00 O ATOM 585 CB ASN A 43 -0.013 1.797 -11.725 1.00 0.00 C ATOM 586 CG ASN A 43 -0.175 1.212 -13.130 1.00 0.00 C ATOM 587 OD1 ASN A 43 0.143 0.063 -13.392 1.00 0.00 O ATOM 588 ND2 ASN A 43 -0.686 2.063 -14.015 1.00 0.00 N ATOM 0 H ASN A 43 -1.653 2.967 -10.223 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.665 0.498 -11.262 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.260 2.859 -11.739 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.028 1.716 -11.411 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.834 1.768 -14.980 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.930 3.011 -13.729 1.00 0.00 H new ATOM 595 N TRP A 44 0.853 0.787 -9.106 1.00 0.00 N ATOM 596 CA TRP A 44 1.758 0.047 -8.243 1.00 0.00 C ATOM 597 C TRP A 44 0.934 -0.977 -7.460 1.00 0.00 C ATOM 598 O TRP A 44 1.314 -2.142 -7.363 1.00 0.00 O ATOM 599 CB TRP A 44 2.551 0.993 -7.340 1.00 0.00 C ATOM 600 CG TRP A 44 3.539 0.284 -6.410 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.870 0.191 -6.537 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.217 -0.431 -5.198 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.427 -0.530 -5.501 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.391 -0.919 -4.660 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.976 -0.657 -4.577 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.439 -1.665 -3.476 1.00 0.00 C ATOM 607 CZ3 TRP A 44 2.042 -1.404 -3.395 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.215 -1.903 -2.840 1.00 0.00 C ATOM 0 H TRP A 44 0.960 1.801 -9.067 1.00 0.00 H new ATOM 0 HA TRP A 44 2.504 -0.485 -8.833 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.098 1.700 -7.963 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.853 1.573 -6.737 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.435 0.626 -7.348 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.417 -0.739 -5.375 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.046 -0.284 -4.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.370 -2.037 -3.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.116 -1.607 -2.877 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.182 -2.472 -1.922 1.00 0.00 H new ATOM 619 N VAL A 45 -0.180 -0.504 -6.921 1.00 0.00 N ATOM 620 CA VAL A 45 -1.062 -1.363 -6.149 1.00 0.00 C ATOM 621 C VAL A 45 -1.638 -2.447 -7.062 1.00 0.00 C ATOM 622 O VAL A 45 -1.534 -3.636 -6.762 1.00 0.00 O ATOM 623 CB VAL A 45 -2.141 -0.524 -5.462 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.070 -1.405 -4.624 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.517 0.582 -4.609 1.00 0.00 C ATOM 0 H VAL A 45 -0.492 0.464 -7.004 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.508 -1.866 -5.357 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.740 -0.049 -6.239 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.828 -0.784 -4.146 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.555 -2.138 -5.268 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.490 -1.922 -3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.306 1.163 -4.132 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.882 0.136 -3.844 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -0.918 1.236 -5.243 1.00 0.00 H new ATOM 635 N MET A 46 -2.232 -1.999 -8.158 1.00 0.00 N ATOM 636 CA MET A 46 -2.825 -2.916 -9.116 1.00 0.00 C ATOM 637 C MET A 46 -1.907 -4.113 -9.369 1.00 0.00 C ATOM 638 O MET A 46 -2.375 -5.196 -9.718 1.00 0.00 O ATOM 639 CB MET A 46 -3.081 -2.182 -10.434 1.00 0.00 C ATOM 640 CG MET A 46 -4.092 -1.049 -10.243 1.00 0.00 C ATOM 641 SD MET A 46 -5.621 -1.699 -9.590 1.00 0.00 S ATOM 642 CE MET A 46 -5.938 -0.507 -8.299 1.00 0.00 C ATOM 0 H MET A 46 -2.315 -1.013 -8.404 1.00 0.00 H new ATOM 0 HA MET A 46 -3.766 -3.283 -8.705 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.144 -1.778 -10.817 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.453 -2.885 -11.179 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.686 -0.299 -9.564 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.276 -0.551 -11.195 1.00 0.00 H new ATOM 0 HE1 MET A 46 -5.887 -1.000 -7.328 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.191 0.285 -8.344 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.930 -0.078 -8.436 1.00 0.00 H new ATOM 652 N SER A 47 -0.616 -3.879 -9.184 1.00 0.00 N ATOM 653 CA SER A 47 0.371 -4.925 -9.387 1.00 0.00 C ATOM 654 C SER A 47 0.637 -5.657 -8.071 1.00 0.00 C ATOM 655 O SER A 47 0.357 -6.849 -7.952 1.00 0.00 O ATOM 656 CB SER A 47 1.674 -4.350 -9.947 1.00 0.00 C ATOM 657 OG SER A 47 1.759 -4.500 -11.362 1.00 0.00 O ATOM 0 H SER A 47 -0.231 -2.980 -8.896 1.00 0.00 H new ATOM 0 HA SER A 47 -0.026 -5.633 -10.115 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.744 -3.293 -9.690 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.522 -4.849 -9.478 1.00 0.00 H new ATOM 0 HG SER A 47 2.604 -4.119 -11.681 1.00 0.00 H new ATOM 663 N HIS A 48 1.174 -4.913 -7.114 1.00 0.00 N ATOM 664 CA HIS A 48 1.480 -5.477 -5.811 1.00 0.00 C ATOM 665 C HIS A 48 0.277 -6.274 -5.301 1.00 0.00 C ATOM 666 O HIS A 48 0.442 -7.314 -4.665 1.00 0.00 O ATOM 667 CB HIS A 48 1.923 -4.384 -4.836 1.00 0.00 C ATOM 668 CG HIS A 48 3.402 -4.086 -4.880 1.00 0.00 C ATOM 669 ND1 HIS A 48 4.280 -4.501 -3.894 1.00 0.00 N ATOM 670 CD2 HIS A 48 4.149 -3.410 -5.800 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.497 -4.088 -4.216 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.413 -3.411 -5.397 1.00 0.00 N ATOM 0 H HIS A 48 1.405 -3.925 -7.216 1.00 0.00 H new ATOM 0 HA HIS A 48 2.319 -6.167 -5.898 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.372 -3.470 -5.056 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.653 -4.683 -3.823 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.775 -2.952 -6.703 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.397 -4.258 -3.644 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.194 -2.977 -5.889 1.00 0.00 H new ATOM 680 N MET A 49 -0.905 -5.756 -5.599 1.00 0.00 N ATOM 681 CA MET A 49 -2.135 -6.406 -5.179 1.00 0.00 C ATOM 682 C MET A 49 -2.185 -7.854 -5.672 1.00 0.00 C ATOM 683 O MET A 49 -2.967 -8.658 -5.167 1.00 0.00 O ATOM 684 CB MET A 49 -3.335 -5.636 -5.733 1.00 0.00 C ATOM 685 CG MET A 49 -3.564 -5.965 -7.210 1.00 0.00 C ATOM 686 SD MET A 49 -5.023 -6.978 -7.389 1.00 0.00 S ATOM 687 CE MET A 49 -4.411 -8.201 -8.537 1.00 0.00 C ATOM 0 H MET A 49 -1.037 -4.893 -6.127 1.00 0.00 H new ATOM 0 HA MET A 49 -2.168 -6.411 -4.090 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.228 -5.885 -5.159 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.169 -4.565 -5.617 1.00 0.00 H new ATOM 0 HG2 MET A 49 -3.677 -5.045 -7.783 1.00 0.00 H new ATOM 0 HG3 MET A 49 -2.697 -6.487 -7.614 1.00 0.00 H new ATOM 0 HE1 MET A 49 -5.191 -8.447 -9.257 1.00 0.00 H new ATOM 0 HE2 MET A 49 -3.543 -7.804 -9.063 1.00 0.00 H new ATOM 0 HE3 MET A 49 -4.124 -9.100 -7.992 1.00 0.00 H new ATOM 697 N ASP A 50 -1.342 -8.141 -6.653 1.00 0.00 N ATOM 698 CA ASP A 50 -1.281 -9.478 -7.219 1.00 0.00 C ATOM 699 C ASP A 50 -0.169 -10.270 -6.529 1.00 0.00 C ATOM 700 O ASP A 50 0.562 -11.015 -7.179 1.00 0.00 O ATOM 701 CB ASP A 50 -0.967 -9.428 -8.716 1.00 0.00 C ATOM 702 CG ASP A 50 -1.551 -10.579 -9.538 1.00 0.00 C ATOM 703 OD1 ASP A 50 -2.307 -11.376 -8.941 1.00 0.00 O ATOM 704 OD2 ASP A 50 -1.229 -10.635 -10.744 1.00 0.00 O ATOM 0 H ASP A 50 -0.696 -7.471 -7.070 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.251 -9.952 -7.069 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.341 -8.487 -9.119 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.115 -9.422 -8.845 1.00 0.00 H new ATOM 709 N ASP A 51 -0.076 -10.080 -5.221 1.00 0.00 N ATOM 710 CA ASP A 51 0.935 -10.767 -4.436 1.00 0.00 C ATOM 711 C ASP A 51 0.470 -10.859 -2.981 1.00 0.00 C ATOM 712 O ASP A 51 -0.313 -10.028 -2.522 1.00 0.00 O ATOM 713 CB ASP A 51 2.263 -10.007 -4.460 1.00 0.00 C ATOM 714 CG ASP A 51 3.494 -10.864 -4.758 1.00 0.00 C ATOM 715 OD1 ASP A 51 3.383 -11.722 -5.661 1.00 0.00 O ATOM 716 OD2 ASP A 51 4.518 -10.643 -4.077 1.00 0.00 O ATOM 0 H ASP A 51 -0.684 -9.460 -4.685 1.00 0.00 H new ATOM 0 HA ASP A 51 1.079 -11.758 -4.866 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.199 -9.218 -5.209 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.403 -9.520 -3.495 1.00 0.00 H new ATOM 721 N PRO A 52 0.984 -11.904 -2.278 1.00 0.00 N ATOM 722 CA PRO A 52 0.629 -12.115 -0.885 1.00 0.00 C ATOM 723 C PRO A 52 1.342 -11.109 0.021 1.00 0.00 C ATOM 724 O PRO A 52 0.965 -10.935 1.179 1.00 0.00 O ATOM 725 CB PRO A 52 1.017 -13.555 -0.594 1.00 0.00 C ATOM 726 CG PRO A 52 1.995 -13.952 -1.688 1.00 0.00 C ATOM 727 CD PRO A 52 1.913 -12.907 -2.788 1.00 0.00 C ATOM 0 HA PRO A 52 -0.432 -11.956 -0.693 1.00 0.00 H new ATOM 0 HB2 PRO A 52 1.475 -13.645 0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.141 -14.204 -0.598 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.009 -14.010 -1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.749 -14.939 -2.080 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.891 -12.472 -2.995 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.554 -13.341 -3.721 1.00 0.00 H new ATOM 735 N ASP A 53 2.360 -10.473 -0.540 1.00 0.00 N ATOM 736 CA ASP A 53 3.129 -9.489 0.202 1.00 0.00 C ATOM 737 C ASP A 53 2.543 -8.097 -0.046 1.00 0.00 C ATOM 738 O ASP A 53 3.258 -7.098 0.022 1.00 0.00 O ATOM 739 CB ASP A 53 4.590 -9.475 -0.251 1.00 0.00 C ATOM 740 CG ASP A 53 4.870 -8.644 -1.505 1.00 0.00 C ATOM 741 OD1 ASP A 53 3.914 -8.461 -2.290 1.00 0.00 O ATOM 742 OD2 ASP A 53 6.033 -8.211 -1.651 1.00 0.00 O ATOM 0 H ASP A 53 2.670 -10.620 -1.500 1.00 0.00 H new ATOM 0 HA ASP A 53 3.082 -9.752 1.259 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.204 -9.093 0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.908 -10.501 -0.435 1.00 0.00 H new ATOM 747 N PHE A 54 1.249 -8.076 -0.328 1.00 0.00 N ATOM 748 CA PHE A 54 0.560 -6.823 -0.587 1.00 0.00 C ATOM 749 C PHE A 54 0.040 -6.205 0.712 1.00 0.00 C ATOM 750 O PHE A 54 0.389 -5.075 1.050 1.00 0.00 O ATOM 751 CB PHE A 54 -0.628 -7.146 -1.496 1.00 0.00 C ATOM 752 CG PHE A 54 -1.517 -5.941 -1.809 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.975 -4.821 -2.359 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.849 -5.989 -1.539 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.800 -3.702 -2.651 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.673 -4.870 -1.830 1.00 0.00 C ATOM 757 CZ PHE A 54 -3.132 -3.751 -2.380 1.00 0.00 C ATOM 0 H PHE A 54 0.659 -8.906 -0.383 1.00 0.00 H new ATOM 0 HA PHE A 54 1.244 -6.110 -1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.254 -7.562 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.234 -7.919 -1.024 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.083 -4.783 -2.574 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.280 -6.878 -1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.370 -2.813 -3.088 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.731 -4.908 -1.614 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.760 -2.901 -2.602 1.00 0.00 H new ATOM 767 N ALA A 55 -0.787 -6.973 1.406 1.00 0.00 N ATOM 768 CA ALA A 55 -1.359 -6.515 2.661 1.00 0.00 C ATOM 769 C ALA A 55 -0.237 -6.296 3.678 1.00 0.00 C ATOM 770 O ALA A 55 -0.284 -5.354 4.467 1.00 0.00 O ATOM 771 CB ALA A 55 -2.398 -7.527 3.148 1.00 0.00 C ATOM 0 H ALA A 55 -1.075 -7.910 1.123 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.871 -5.562 2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.827 -7.184 4.089 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.188 -7.624 2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.920 -8.495 3.299 1.00 0.00 H new ATOM 777 N ASN A 56 0.747 -7.183 3.626 1.00 0.00 N ATOM 778 CA ASN A 56 1.879 -7.098 4.532 1.00 0.00 C ATOM 779 C ASN A 56 2.291 -5.633 4.693 1.00 0.00 C ATOM 780 O ASN A 56 2.000 -4.805 3.831 1.00 0.00 O ATOM 781 CB ASN A 56 3.082 -7.870 3.985 1.00 0.00 C ATOM 782 CG ASN A 56 2.679 -9.284 3.563 1.00 0.00 C ATOM 783 OD1 ASN A 56 1.579 -9.531 3.096 1.00 0.00 O ATOM 784 ND2 ASN A 56 3.629 -10.196 3.751 1.00 0.00 N ATOM 0 H ASN A 56 0.783 -7.964 2.970 1.00 0.00 H new ATOM 0 HA ASN A 56 1.578 -7.528 5.487 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.503 -7.338 3.132 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.862 -7.922 4.745 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.458 -11.170 3.500 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.528 -9.922 4.147 1.00 0.00 H new ATOM 791 N PRO A 57 2.979 -5.351 5.831 1.00 0.00 N ATOM 792 CA PRO A 57 3.433 -4.000 6.115 1.00 0.00 C ATOM 793 C PRO A 57 4.643 -3.636 5.253 1.00 0.00 C ATOM 794 O PRO A 57 4.957 -4.334 4.290 1.00 0.00 O ATOM 795 CB PRO A 57 3.741 -3.994 7.604 1.00 0.00 C ATOM 796 CG PRO A 57 3.893 -5.452 8.004 1.00 0.00 C ATOM 797 CD PRO A 57 3.341 -6.306 6.874 1.00 0.00 C ATOM 0 HA PRO A 57 2.685 -3.245 5.873 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.653 -3.435 7.812 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.939 -3.516 8.167 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.941 -5.691 8.186 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.355 -5.652 8.931 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.084 -7.019 6.517 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.476 -6.883 7.200 1.00 0.00 H new