USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 318 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 71 ASN : amide:sc= 1.62 K(o=1.4,f=-4.5!) USER MOD Set 1.2: A 74 CYS SG : rot 54:sc= -0.537 USER MOD Set 1.3: A 86 ASN : amide:sc= 0.31 K(o=1.4,f=0.67) USER MOD Set 2.1: A 61 CYS SG : rot 137:sc= 0.609 USER MOD Set 2.2: A 62 SER OG : rot -119:sc= 1.17 USER MOD Set 2.3: A 66 CYS SG : rot -100:sc= -0.0711 USER MOD Set 2.4: A 85 CYS SG : rot -170:sc= 0.669 USER MOD Set 2.5: A 88 CYS SG : rot -138:sc= -1.81 USER MOD Set 2.6: A 92 ASN : amide:sc= 0.465 K(o=1,f=-1.6) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.421 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0683) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= 0.279 X(o=0.28,f=0) USER MOD Single : A 93 GLN : amide:sc= -1.23 X(o=-1.2,f=-1.4!) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 3.949 -2.533 -6.111 1.00 0.00 N ATOM 96 CA VAL A 59 3.567 -2.270 -4.729 1.00 0.00 C ATOM 97 C VAL A 59 2.057 -2.363 -4.548 1.00 0.00 C ATOM 98 O VAL A 59 1.320 -1.443 -4.907 1.00 0.00 O ATOM 99 CB VAL A 59 4.044 -0.878 -4.271 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.700 -0.651 -2.807 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.538 -0.723 -4.507 1.00 0.00 C ATOM 0 HA VAL A 59 4.050 -3.032 -4.117 1.00 0.00 H new ATOM 0 HB VAL A 59 3.526 -0.123 -4.862 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.044 0.337 -2.501 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.620 -0.717 -2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.188 -1.410 -2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.858 0.266 -4.178 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.076 -1.485 -3.943 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.752 -0.839 -5.569 1.00 0.00 H new ATOM 111 N LEU A 60 1.601 -3.478 -3.989 1.00 0.00 N ATOM 112 CA LEU A 60 0.176 -3.692 -3.759 1.00 0.00 C ATOM 113 C LEU A 60 -0.259 -3.079 -2.432 1.00 0.00 C ATOM 114 O LEU A 60 0.415 -3.234 -1.414 1.00 0.00 O ATOM 115 CB LEU A 60 -0.144 -5.188 -3.773 1.00 0.00 C ATOM 116 CG LEU A 60 0.349 -5.968 -4.992 1.00 0.00 C ATOM 117 CD1 LEU A 60 0.163 -7.463 -4.780 1.00 0.00 C ATOM 118 CD2 LEU A 60 -0.379 -5.511 -6.248 1.00 0.00 C ATOM 0 H LEU A 60 2.197 -4.248 -3.686 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.375 -3.202 -4.562 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.286 -5.640 -2.879 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.225 -5.309 -3.702 1.00 0.00 H new ATOM 0 HG LEU A 60 1.413 -5.769 -5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.519 -8.002 -5.658 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.730 -7.780 -3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.894 -7.680 -4.625 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.015 -6.077 -7.106 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.449 -5.679 -6.130 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.194 -4.449 -6.409 1.00 0.00 H new ATOM 130 N CYS A 61 -1.392 -2.385 -2.450 1.00 0.00 N ATOM 131 CA CYS A 61 -1.920 -1.750 -1.249 1.00 0.00 C ATOM 132 C CYS A 61 -2.154 -2.781 -0.147 1.00 0.00 C ATOM 133 O CYS A 61 -2.439 -3.946 -0.424 1.00 0.00 O ATOM 134 CB CYS A 61 -3.226 -1.019 -1.564 1.00 0.00 C ATOM 135 SG CYS A 61 -3.647 0.297 -0.377 1.00 0.00 S ATOM 0 H CYS A 61 -1.963 -2.248 -3.284 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.184 -1.027 -0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.155 -0.585 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.039 -1.745 -1.589 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.067 1.345 -1.022 1.00 0.00 H new ATOM 140 N SER A 62 -2.033 -2.342 1.101 1.00 0.00 N ATOM 141 CA SER A 62 -2.228 -3.226 2.244 1.00 0.00 C ATOM 142 C SER A 62 -3.619 -3.852 2.216 1.00 0.00 C ATOM 143 O SER A 62 -3.764 -5.073 2.279 1.00 0.00 O ATOM 144 CB SER A 62 -2.030 -2.456 3.551 1.00 0.00 C ATOM 145 OG SER A 62 -2.923 -1.359 3.637 1.00 0.00 O ATOM 0 H SER A 62 -1.801 -1.380 1.347 1.00 0.00 H new ATOM 0 HA SER A 62 -1.488 -4.024 2.185 1.00 0.00 H new ATOM 0 HB2 SER A 62 -2.187 -3.124 4.398 1.00 0.00 H new ATOM 0 HB3 SER A 62 -1.002 -2.098 3.614 1.00 0.00 H new ATOM 0 HG SER A 62 -2.412 -0.526 3.704 1.00 0.00 H new ATOM 151 N ARG A 63 -4.640 -3.006 2.120 1.00 0.00 N ATOM 152 CA ARG A 63 -6.020 -3.475 2.084 1.00 0.00 C ATOM 153 C ARG A 63 -6.217 -4.499 0.970 1.00 0.00 C ATOM 154 O ARG A 63 -6.018 -4.198 -0.208 1.00 0.00 O ATOM 155 CB ARG A 63 -6.976 -2.298 1.885 1.00 0.00 C ATOM 156 CG ARG A 63 -8.385 -2.566 2.388 1.00 0.00 C ATOM 157 CD ARG A 63 -9.294 -1.368 2.163 1.00 0.00 C ATOM 158 NE ARG A 63 -9.020 -0.288 3.107 1.00 0.00 N ATOM 159 CZ ARG A 63 -9.877 0.692 3.373 1.00 0.00 C ATOM 160 NH1 ARG A 63 -11.056 0.727 2.768 1.00 0.00 N ATOM 161 NH2 ARG A 63 -9.555 1.639 4.244 1.00 0.00 N ATOM 0 H ARG A 63 -4.537 -1.993 2.066 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.240 -3.955 3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.576 -1.425 2.400 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.019 -2.051 0.824 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.796 -3.437 1.877 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.354 -2.806 3.451 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -9.165 -1.001 1.145 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -10.334 -1.679 2.260 1.00 0.00 H new ATOM 0 HE ARG A 63 -8.121 -0.286 3.589 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -11.307 0.001 2.097 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -11.713 1.480 2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -8.648 1.616 4.711 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -10.214 2.391 4.447 1.00 0.00 H new ATOM 175 N THR A 64 -6.611 -5.711 1.349 1.00 0.00 N ATOM 176 CA THR A 64 -6.833 -6.779 0.383 1.00 0.00 C ATOM 177 C THR A 64 -7.892 -6.384 -0.640 1.00 0.00 C ATOM 178 O THR A 64 -7.819 -6.772 -1.806 1.00 0.00 O ATOM 179 CB THR A 64 -7.269 -8.083 1.079 1.00 0.00 C ATOM 180 OG1 THR A 64 -7.554 -9.088 0.100 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.497 -7.850 1.946 1.00 0.00 C ATOM 0 H THR A 64 -6.783 -5.977 2.319 1.00 0.00 H new ATOM 0 HA THR A 64 -5.884 -6.947 -0.127 1.00 0.00 H new ATOM 0 HB THR A 64 -6.452 -8.419 1.718 1.00 0.00 H new ATOM 0 HG1 THR A 64 -7.829 -9.914 0.550 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.786 -8.785 2.427 1.00 0.00 H new ATOM 0 HG22 THR A 64 -8.268 -7.105 2.708 1.00 0.00 H new ATOM 0 HG23 THR A 64 -9.318 -7.493 1.325 1.00 0.00 H new ATOM 189 N THR A 65 -8.877 -5.609 -0.196 1.00 0.00 N ATOM 190 CA THR A 65 -9.951 -5.161 -1.073 1.00 0.00 C ATOM 191 C THR A 65 -9.461 -4.090 -2.041 1.00 0.00 C ATOM 192 O THR A 65 -9.948 -3.987 -3.167 1.00 0.00 O ATOM 193 CB THR A 65 -11.139 -4.602 -0.266 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.721 -3.464 0.496 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.707 -5.662 0.665 1.00 0.00 C ATOM 0 H THR A 65 -8.953 -5.279 0.766 1.00 0.00 H new ATOM 0 HA THR A 65 -10.282 -6.033 -1.637 1.00 0.00 H new ATOM 0 HB THR A 65 -11.918 -4.303 -0.967 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.482 -3.114 1.005 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.544 -5.244 1.224 1.00 0.00 H new ATOM 0 HG22 THR A 65 -12.051 -6.514 0.079 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.933 -5.988 1.360 1.00 0.00 H new ATOM 203 N CYS A 66 -8.493 -3.296 -1.596 1.00 0.00 N ATOM 204 CA CYS A 66 -7.935 -2.233 -2.424 1.00 0.00 C ATOM 205 C CYS A 66 -6.867 -2.780 -3.366 1.00 0.00 C ATOM 206 O CYS A 66 -7.024 -2.744 -4.586 1.00 0.00 O ATOM 207 CB CYS A 66 -7.338 -1.133 -1.543 1.00 0.00 C ATOM 208 SG CYS A 66 -6.890 0.383 -2.449 1.00 0.00 S ATOM 0 H CYS A 66 -8.079 -3.368 -0.667 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.742 -1.812 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.055 -0.879 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.450 -1.522 -1.046 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.610 0.390 -2.677 1.00 0.00 H new ATOM 213 N ARG A 67 -5.782 -3.288 -2.790 1.00 0.00 N ATOM 214 CA ARG A 67 -4.687 -3.842 -3.578 1.00 0.00 C ATOM 215 C ARG A 67 -4.512 -3.071 -4.884 1.00 0.00 C ATOM 216 O ARG A 67 -4.463 -3.661 -5.962 1.00 0.00 O ATOM 217 CB ARG A 67 -4.943 -5.320 -3.877 1.00 0.00 C ATOM 218 CG ARG A 67 -4.779 -6.224 -2.666 1.00 0.00 C ATOM 219 CD ARG A 67 -3.319 -6.348 -2.258 1.00 0.00 C ATOM 220 NE ARG A 67 -2.656 -7.462 -2.930 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.704 -8.716 -2.494 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.380 -9.014 -1.394 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.074 -9.676 -3.161 1.00 0.00 N ATOM 0 H ARG A 67 -5.638 -3.327 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.770 -3.749 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.954 -5.433 -4.270 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.259 -5.647 -4.660 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.358 -5.827 -1.833 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.180 -7.212 -2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.797 -5.420 -2.493 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.255 -6.486 -1.179 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.127 -7.267 -3.780 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.866 -8.280 -0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.415 -9.978 -1.062 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.553 -9.451 -4.008 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.111 -10.639 -2.826 1.00 0.00 H new ATOM 237 N ALA A 68 -4.420 -1.750 -4.777 1.00 0.00 N ATOM 238 CA ALA A 68 -4.249 -0.899 -5.948 1.00 0.00 C ATOM 239 C ALA A 68 -2.774 -0.625 -6.217 1.00 0.00 C ATOM 240 O ALA A 68 -2.139 0.162 -5.515 1.00 0.00 O ATOM 241 CB ALA A 68 -5.005 0.409 -5.765 1.00 0.00 C ATOM 0 H ALA A 68 -4.461 -1.246 -3.891 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.657 -1.425 -6.811 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.868 1.035 -6.647 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.066 0.200 -5.629 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.623 0.931 -4.888 1.00 0.00 H new ATOM 247 N VAL A 69 -2.232 -1.281 -7.239 1.00 0.00 N ATOM 248 CA VAL A 69 -0.830 -1.109 -7.601 1.00 0.00 C ATOM 249 C VAL A 69 -0.422 0.359 -7.534 1.00 0.00 C ATOM 250 O VAL A 69 -1.203 1.248 -7.874 1.00 0.00 O ATOM 251 CB VAL A 69 -0.547 -1.644 -9.017 1.00 0.00 C ATOM 252 CG1 VAL A 69 -1.264 -0.801 -10.061 1.00 0.00 C ATOM 253 CG2 VAL A 69 0.950 -1.678 -9.284 1.00 0.00 C ATOM 0 H VAL A 69 -2.743 -1.936 -7.831 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.244 -1.680 -6.881 1.00 0.00 H new ATOM 0 HB VAL A 69 -0.928 -2.663 -9.084 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -1.052 -1.195 -11.055 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -2.338 -0.834 -9.880 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -0.916 0.230 -9.997 1.00 0.00 H new ATOM 0 HG21 VAL A 69 1.132 -2.059 -10.289 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.358 -0.671 -9.198 1.00 0.00 H new ATOM 0 HG23 VAL A 69 1.435 -2.329 -8.556 1.00 0.00 H new ATOM 263 N LEU A 70 0.807 0.605 -7.093 1.00 0.00 N ATOM 264 CA LEU A 70 1.321 1.966 -6.980 1.00 0.00 C ATOM 265 C LEU A 70 0.803 2.839 -8.119 1.00 0.00 C ATOM 266 O LEU A 70 0.924 2.485 -9.290 1.00 0.00 O ATOM 267 CB LEU A 70 2.850 1.956 -6.985 1.00 0.00 C ATOM 268 CG LEU A 70 3.531 3.224 -6.467 1.00 0.00 C ATOM 269 CD1 LEU A 70 3.244 3.417 -4.986 1.00 0.00 C ATOM 270 CD2 LEU A 70 5.031 3.164 -6.718 1.00 0.00 C ATOM 0 H LEU A 70 1.466 -0.120 -6.808 1.00 0.00 H new ATOM 0 HA LEU A 70 0.970 2.384 -6.037 1.00 0.00 H new ATOM 0 HB2 LEU A 70 3.190 1.113 -6.383 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.189 1.776 -8.005 1.00 0.00 H new ATOM 0 HG LEU A 70 3.126 4.079 -7.009 1.00 0.00 H new ATOM 0 HD11 LEU A 70 3.737 4.324 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 70 2.169 3.505 -4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.621 2.560 -4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 70 5.499 4.074 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.452 2.301 -6.203 1.00 0.00 H new ATOM 0 HD23 LEU A 70 5.218 3.074 -7.788 1.00 0.00 H new ATOM 282 N ASN A 71 0.226 3.983 -7.765 1.00 0.00 N ATOM 283 CA ASN A 71 -0.309 4.909 -8.757 1.00 0.00 C ATOM 284 C ASN A 71 0.016 6.352 -8.385 1.00 0.00 C ATOM 285 O ASN A 71 0.246 6.683 -7.222 1.00 0.00 O ATOM 286 CB ASN A 71 -1.823 4.732 -8.885 1.00 0.00 C ATOM 287 CG ASN A 71 -2.511 4.640 -7.537 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.945 5.648 -6.979 1.00 0.00 O ATOM 289 ND2 ASN A 71 -2.613 3.427 -7.006 1.00 0.00 N ATOM 0 H ASN A 71 0.117 4.291 -6.799 1.00 0.00 H new ATOM 0 HA ASN A 71 0.159 4.686 -9.716 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.238 5.570 -9.445 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.033 3.830 -9.459 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.065 3.303 -6.100 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.239 2.619 -7.504 1.00 0.00 H new ATOM 296 N PRO A 72 0.036 7.234 -9.396 1.00 0.00 N ATOM 297 CA PRO A 72 0.330 8.656 -9.201 1.00 0.00 C ATOM 298 C PRO A 72 -0.787 9.383 -8.460 1.00 0.00 C ATOM 299 O PRO A 72 -0.547 10.378 -7.775 1.00 0.00 O ATOM 300 CB PRO A 72 0.460 9.191 -10.629 1.00 0.00 C ATOM 301 CG PRO A 72 -0.355 8.259 -11.458 1.00 0.00 C ATOM 302 CD PRO A 72 -0.229 6.909 -10.808 1.00 0.00 C ATOM 0 HA PRO A 72 1.221 8.808 -8.592 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.090 10.214 -10.704 1.00 0.00 H new ATOM 0 HB3 PRO A 72 1.500 9.203 -10.954 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -1.396 8.579 -11.495 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.007 8.233 -12.486 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.140 6.322 -10.921 1.00 0.00 H new ATOM 0 HD3 PRO A 72 0.582 6.326 -11.245 1.00 0.00 H new ATOM 310 N LEU A 73 -2.009 8.880 -8.600 1.00 0.00 N ATOM 311 CA LEU A 73 -3.164 9.481 -7.943 1.00 0.00 C ATOM 312 C LEU A 73 -2.978 9.503 -6.429 1.00 0.00 C ATOM 313 O LEU A 73 -3.471 10.402 -5.746 1.00 0.00 O ATOM 314 CB LEU A 73 -4.437 8.712 -8.300 1.00 0.00 C ATOM 315 CG LEU A 73 -5.091 9.079 -9.633 1.00 0.00 C ATOM 316 CD1 LEU A 73 -6.129 10.172 -9.434 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.038 9.518 -10.640 1.00 0.00 C ATOM 0 H LEU A 73 -2.225 8.057 -9.163 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.257 10.508 -8.295 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.203 7.648 -8.314 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -5.167 8.867 -7.505 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.594 8.195 -10.025 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.584 10.421 -10.393 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.899 9.822 -8.747 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.649 11.059 -9.020 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.521 9.775 -11.583 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.507 10.388 -10.255 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.331 8.705 -10.805 1.00 0.00 H new ATOM 329 N CYS A 74 -2.263 8.511 -5.911 1.00 0.00 N ATOM 330 CA CYS A 74 -2.011 8.417 -4.477 1.00 0.00 C ATOM 331 C CYS A 74 -1.212 9.620 -3.986 1.00 0.00 C ATOM 332 O CYS A 74 -0.504 10.264 -4.760 1.00 0.00 O ATOM 333 CB CYS A 74 -1.261 7.125 -4.154 1.00 0.00 C ATOM 334 SG CYS A 74 -2.279 5.634 -4.258 1.00 0.00 S ATOM 0 H CYS A 74 -1.847 7.760 -6.462 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.972 8.408 -3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.419 7.025 -4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -0.847 7.200 -3.149 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.845 5.576 -5.427 1.00 0.00 H new ATOM 340 N GLN A 75 -1.332 9.917 -2.696 1.00 0.00 N ATOM 341 CA GLN A 75 -0.622 11.044 -2.103 1.00 0.00 C ATOM 342 C GLN A 75 0.664 10.582 -1.426 1.00 0.00 C ATOM 343 O GLN A 75 0.647 10.123 -0.284 1.00 0.00 O ATOM 344 CB GLN A 75 -1.516 11.761 -1.090 1.00 0.00 C ATOM 345 CG GLN A 75 -2.469 12.764 -1.722 1.00 0.00 C ATOM 346 CD GLN A 75 -2.858 13.878 -0.771 1.00 0.00 C ATOM 347 OE1 GLN A 75 -3.851 13.777 -0.051 1.00 0.00 O ATOM 348 NE2 GLN A 75 -2.074 14.951 -0.764 1.00 0.00 N ATOM 0 H GLN A 75 -1.914 9.393 -2.042 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.361 11.738 -2.902 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.095 11.019 -0.540 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.887 12.277 -0.364 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.002 13.194 -2.608 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.368 12.245 -2.055 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.260 14.992 -1.378 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.286 15.733 -0.145 1.00 0.00 H new ATOM 357 N VAL A 76 1.780 10.707 -2.139 1.00 0.00 N ATOM 358 CA VAL A 76 3.076 10.303 -1.607 1.00 0.00 C ATOM 359 C VAL A 76 3.678 11.399 -0.735 1.00 0.00 C ATOM 360 O VAL A 76 3.609 12.582 -1.071 1.00 0.00 O ATOM 361 CB VAL A 76 4.064 9.959 -2.737 1.00 0.00 C ATOM 362 CG1 VAL A 76 5.358 9.402 -2.163 1.00 0.00 C ATOM 363 CG2 VAL A 76 3.436 8.975 -3.712 1.00 0.00 C ATOM 0 H VAL A 76 1.812 11.085 -3.086 1.00 0.00 H new ATOM 0 HA VAL A 76 2.906 9.413 -1.001 1.00 0.00 H new ATOM 0 HB VAL A 76 4.300 10.873 -3.281 1.00 0.00 H new ATOM 0 HG11 VAL A 76 6.044 9.165 -2.976 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.815 10.144 -1.508 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.144 8.498 -1.593 1.00 0.00 H new ATOM 0 HG21 VAL A 76 4.148 8.743 -4.504 1.00 0.00 H new ATOM 0 HG22 VAL A 76 3.170 8.059 -3.184 1.00 0.00 H new ATOM 0 HG23 VAL A 76 2.540 9.416 -4.148 1.00 0.00 H new ATOM 373 N ASP A 77 4.269 10.999 0.385 1.00 0.00 N ATOM 374 CA ASP A 77 4.886 11.948 1.305 1.00 0.00 C ATOM 375 C ASP A 77 6.347 11.588 1.558 1.00 0.00 C ATOM 376 O ASP A 77 6.750 11.350 2.696 1.00 0.00 O ATOM 377 CB ASP A 77 4.120 11.980 2.628 1.00 0.00 C ATOM 378 CG ASP A 77 4.193 13.333 3.307 1.00 0.00 C ATOM 379 OD1 ASP A 77 4.199 14.356 2.591 1.00 0.00 O ATOM 380 OD2 ASP A 77 4.246 13.369 4.555 1.00 0.00 O ATOM 0 H ASP A 77 4.334 10.024 0.678 1.00 0.00 H new ATOM 0 HA ASP A 77 4.848 12.937 0.848 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.076 11.724 2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.523 11.219 3.296 1.00 0.00 H new ATOM 385 N TYR A 78 7.135 11.549 0.489 1.00 0.00 N ATOM 386 CA TYR A 78 8.550 11.214 0.594 1.00 0.00 C ATOM 387 C TYR A 78 9.141 11.751 1.894 1.00 0.00 C ATOM 388 O TYR A 78 9.929 11.076 2.556 1.00 0.00 O ATOM 389 CB TYR A 78 9.319 11.780 -0.601 1.00 0.00 C ATOM 390 CG TYR A 78 8.655 11.508 -1.932 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.877 10.316 -2.611 1.00 0.00 C ATOM 392 CD2 TYR A 78 7.805 12.443 -2.510 1.00 0.00 C ATOM 393 CE1 TYR A 78 8.273 10.064 -3.828 1.00 0.00 C ATOM 394 CE2 TYR A 78 7.196 12.199 -3.726 1.00 0.00 C ATOM 395 CZ TYR A 78 7.433 11.008 -4.381 1.00 0.00 C ATOM 396 OH TYR A 78 6.828 10.760 -5.592 1.00 0.00 O ATOM 0 H TYR A 78 6.818 11.745 -0.460 1.00 0.00 H new ATOM 0 HA TYR A 78 8.642 10.128 0.595 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.431 12.857 -0.473 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.322 11.354 -0.611 1.00 0.00 H new ATOM 0 HD1 TYR A 78 9.533 9.574 -2.180 1.00 0.00 H new ATOM 0 HD2 TYR A 78 7.617 13.376 -2.000 1.00 0.00 H new ATOM 0 HE1 TYR A 78 8.458 9.133 -4.343 1.00 0.00 H new ATOM 0 HE2 TYR A 78 6.538 12.937 -4.161 1.00 0.00 H new ATOM 0 HH TYR A 78 6.268 11.525 -5.840 1.00 0.00 H new ATOM 406 N ARG A 79 8.754 12.971 2.253 1.00 0.00 N ATOM 407 CA ARG A 79 9.246 13.600 3.473 1.00 0.00 C ATOM 408 C ARG A 79 9.043 12.685 4.676 1.00 0.00 C ATOM 409 O ARG A 79 9.988 12.381 5.404 1.00 0.00 O ATOM 410 CB ARG A 79 8.533 14.934 3.707 1.00 0.00 C ATOM 411 CG ARG A 79 7.019 14.841 3.608 1.00 0.00 C ATOM 412 CD ARG A 79 6.384 16.217 3.484 1.00 0.00 C ATOM 413 NE ARG A 79 6.078 16.799 4.788 1.00 0.00 N ATOM 414 CZ ARG A 79 5.869 18.096 4.983 1.00 0.00 C ATOM 415 NH1 ARG A 79 5.930 18.941 3.964 1.00 0.00 N ATOM 416 NH2 ARG A 79 5.596 18.549 6.200 1.00 0.00 N ATOM 0 H ARG A 79 8.102 13.543 1.717 1.00 0.00 H new ATOM 0 HA ARG A 79 10.314 13.782 3.353 1.00 0.00 H new ATOM 0 HB2 ARG A 79 8.802 15.312 4.694 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.892 15.661 2.979 1.00 0.00 H new ATOM 0 HG2 ARG A 79 6.746 14.234 2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 79 6.626 14.336 4.490 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.058 16.879 2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 79 5.469 16.142 2.897 1.00 0.00 H new ATOM 0 HE ARG A 79 6.022 16.175 5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 79 6.138 18.596 3.027 1.00 0.00 H new ATOM 0 HH12 ARG A 79 5.769 19.937 4.117 1.00 0.00 H new ATOM 0 HH21 ARG A 79 5.547 17.901 6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 79 5.436 19.545 6.349 1.00 0.00 H new ATOM 430 N ALA A 80 7.803 12.250 4.880 1.00 0.00 N ATOM 431 CA ALA A 80 7.477 11.368 5.994 1.00 0.00 C ATOM 432 C ALA A 80 7.463 9.909 5.554 1.00 0.00 C ATOM 433 O ALA A 80 6.777 9.076 6.147 1.00 0.00 O ATOM 434 CB ALA A 80 6.133 11.753 6.595 1.00 0.00 C ATOM 0 H ALA A 80 7.009 12.494 4.289 1.00 0.00 H new ATOM 0 HA ALA A 80 8.250 11.483 6.754 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.902 11.086 7.426 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.177 12.781 6.956 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.357 11.668 5.835 1.00 0.00 H new ATOM 440 N LYS A 81 8.224 9.604 4.508 1.00 0.00 N ATOM 441 CA LYS A 81 8.301 8.244 3.987 1.00 0.00 C ATOM 442 C LYS A 81 6.958 7.533 4.124 1.00 0.00 C ATOM 443 O LYS A 81 6.902 6.353 4.474 1.00 0.00 O ATOM 444 CB LYS A 81 9.386 7.455 4.723 1.00 0.00 C ATOM 445 CG LYS A 81 10.772 7.624 4.125 1.00 0.00 C ATOM 446 CD LYS A 81 11.847 7.068 5.044 1.00 0.00 C ATOM 447 CE LYS A 81 13.191 6.975 4.337 1.00 0.00 C ATOM 448 NZ LYS A 81 13.223 5.859 3.352 1.00 0.00 N ATOM 0 H LYS A 81 8.797 10.281 4.004 1.00 0.00 H new ATOM 0 HA LYS A 81 8.556 8.300 2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.409 7.771 5.766 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.123 6.397 4.716 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.818 7.117 3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.962 8.681 3.938 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.941 7.705 5.923 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.551 6.080 5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 81 13.399 7.916 3.827 1.00 0.00 H new ATOM 0 HE3 LYS A 81 13.980 6.831 5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 14.202 5.698 3.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 12.853 4.994 3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 12.636 6.105 2.530 1.00 0.00 H new ATOM 462 N LEU A 82 5.880 8.256 3.845 1.00 0.00 N ATOM 463 CA LEU A 82 4.537 7.693 3.935 1.00 0.00 C ATOM 464 C LEU A 82 3.735 7.991 2.672 1.00 0.00 C ATOM 465 O LEU A 82 3.712 9.125 2.193 1.00 0.00 O ATOM 466 CB LEU A 82 3.809 8.254 5.159 1.00 0.00 C ATOM 467 CG LEU A 82 4.026 7.501 6.472 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.537 8.330 7.649 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.322 6.153 6.437 1.00 0.00 C ATOM 0 H LEU A 82 5.909 9.233 3.555 1.00 0.00 H new ATOM 0 HA LEU A 82 4.629 6.612 4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.122 9.288 5.301 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.740 8.271 4.945 1.00 0.00 H new ATOM 0 HG LEU A 82 5.095 7.326 6.596 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.699 7.778 8.575 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.087 9.270 7.685 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.473 8.537 7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.488 5.631 7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.253 6.305 6.289 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.721 5.556 5.617 1.00 0.00 H new ATOM 481 N TRP A 83 3.079 6.967 2.139 1.00 0.00 N ATOM 482 CA TRP A 83 2.274 7.120 0.933 1.00 0.00 C ATOM 483 C TRP A 83 0.817 6.760 1.201 1.00 0.00 C ATOM 484 O TRP A 83 0.496 5.609 1.493 1.00 0.00 O ATOM 485 CB TRP A 83 2.830 6.243 -0.191 1.00 0.00 C ATOM 486 CG TRP A 83 2.636 4.777 0.050 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.445 3.952 0.778 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.567 3.962 -0.442 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.942 2.673 0.769 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.790 2.653 0.029 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.441 4.210 -1.231 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.930 1.599 -0.267 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.412 3.163 -1.524 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.165 1.871 -1.042 1.00 0.00 C ATOM 0 H TRP A 83 3.089 6.022 2.523 1.00 0.00 H new ATOM 0 HA TRP A 83 2.320 8.165 0.626 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.347 6.517 -1.129 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.894 6.447 -0.309 1.00 0.00 H new ATOM 0 HD1 TRP A 83 4.347 4.259 1.286 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.359 1.869 1.238 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.241 5.203 -1.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 1.120 0.602 0.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.284 3.344 -2.135 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.852 1.074 -1.287 1.00 0.00 H new ATOM 505 N ALA A 84 -0.062 7.753 1.100 1.00 0.00 N ATOM 506 CA ALA A 84 -1.485 7.539 1.330 1.00 0.00 C ATOM 507 C ALA A 84 -2.199 7.161 0.037 1.00 0.00 C ATOM 508 O ALA A 84 -1.885 7.684 -1.033 1.00 0.00 O ATOM 509 CB ALA A 84 -2.114 8.784 1.938 1.00 0.00 C ATOM 0 H ALA A 84 0.187 8.713 0.861 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.594 6.711 2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.177 8.610 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.630 9.009 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -1.986 9.626 1.257 1.00 0.00 H new ATOM 515 N CYS A 85 -3.161 6.250 0.142 1.00 0.00 N ATOM 516 CA CYS A 85 -3.919 5.801 -1.019 1.00 0.00 C ATOM 517 C CYS A 85 -4.964 6.838 -1.421 1.00 0.00 C ATOM 518 O CYS A 85 -5.444 7.606 -0.588 1.00 0.00 O ATOM 519 CB CYS A 85 -4.600 4.463 -0.723 1.00 0.00 C ATOM 520 SG CYS A 85 -4.906 3.442 -2.200 1.00 0.00 S ATOM 0 H CYS A 85 -3.434 5.808 1.020 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.223 5.672 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -3.980 3.898 -0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.550 4.654 -0.223 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.661 2.433 -1.881 1.00 0.00 H new ATOM 525 N ASN A 86 -5.312 6.854 -2.704 1.00 0.00 N ATOM 526 CA ASN A 86 -6.299 7.796 -3.216 1.00 0.00 C ATOM 527 C ASN A 86 -7.699 7.190 -3.182 1.00 0.00 C ATOM 528 O ASN A 86 -8.699 7.908 -3.210 1.00 0.00 O ATOM 529 CB ASN A 86 -5.946 8.210 -4.646 1.00 0.00 C ATOM 530 CG ASN A 86 -6.357 7.168 -5.668 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.834 6.053 -5.679 1.00 0.00 O ATOM 532 ND2 ASN A 86 -7.298 7.527 -6.534 1.00 0.00 N ATOM 0 H ASN A 86 -4.925 6.225 -3.407 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.288 8.678 -2.576 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.435 9.156 -4.879 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -4.872 8.381 -4.717 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -7.615 6.868 -7.245 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -7.704 8.462 -6.488 1.00 0.00 H new ATOM 539 N PHE A 87 -7.762 5.864 -3.120 1.00 0.00 N ATOM 540 CA PHE A 87 -9.039 5.161 -3.082 1.00 0.00 C ATOM 541 C PHE A 87 -9.414 4.791 -1.650 1.00 0.00 C ATOM 542 O PHE A 87 -10.288 5.413 -1.045 1.00 0.00 O ATOM 543 CB PHE A 87 -8.977 3.900 -3.946 1.00 0.00 C ATOM 544 CG PHE A 87 -8.691 4.179 -5.394 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.553 4.961 -6.146 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.561 3.659 -6.004 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.293 5.219 -7.478 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.295 3.913 -7.336 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.162 4.695 -8.074 1.00 0.00 C ATOM 0 H PHE A 87 -6.944 5.255 -3.095 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.804 5.828 -3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.206 3.237 -3.553 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -9.925 3.368 -3.867 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.438 5.374 -5.685 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.879 3.047 -5.431 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -9.973 5.830 -8.053 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.411 3.501 -7.799 1.00 0.00 H new ATOM 0 HZ PHE A 87 -7.956 4.896 -9.115 1.00 0.00 H new ATOM 559 N CYS A 88 -8.747 3.775 -1.114 1.00 0.00 N ATOM 560 CA CYS A 88 -9.010 3.320 0.247 1.00 0.00 C ATOM 561 C CYS A 88 -8.617 4.389 1.263 1.00 0.00 C ATOM 562 O CYS A 88 -9.117 4.404 2.387 1.00 0.00 O ATOM 563 CB CYS A 88 -8.245 2.026 0.530 1.00 0.00 C ATOM 564 SG CYS A 88 -6.474 2.270 0.880 1.00 0.00 S ATOM 0 H CYS A 88 -8.020 3.251 -1.601 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.079 3.130 0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -8.706 1.522 1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.347 1.361 -0.328 1.00 0.00 H new ATOM 0 HG CYS A 88 -5.781 1.355 0.269 1.00 0.00 H new ATOM 569 N TYR A 89 -7.719 5.280 0.858 1.00 0.00 N ATOM 570 CA TYR A 89 -7.257 6.351 1.733 1.00 0.00 C ATOM 571 C TYR A 89 -6.705 5.788 3.039 1.00 0.00 C ATOM 572 O TYR A 89 -7.129 6.182 4.125 1.00 0.00 O ATOM 573 CB TYR A 89 -8.399 7.326 2.027 1.00 0.00 C ATOM 574 CG TYR A 89 -8.496 8.462 1.034 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.457 9.372 0.887 1.00 0.00 C ATOM 576 CD2 TYR A 89 -9.627 8.626 0.244 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.541 10.413 -0.019 1.00 0.00 C ATOM 578 CE2 TYR A 89 -9.719 9.662 -0.665 1.00 0.00 C ATOM 579 CZ TYR A 89 -8.674 10.553 -0.793 1.00 0.00 C ATOM 580 OH TYR A 89 -8.763 11.587 -1.696 1.00 0.00 O ATOM 0 H TYR A 89 -7.297 5.282 -0.070 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.456 6.884 1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.341 6.778 2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.265 7.739 3.027 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -6.568 9.265 1.491 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.448 7.932 0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.724 11.112 -0.120 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -10.605 9.774 -1.273 1.00 0.00 H new ATOM 0 HH TYR A 89 -9.624 11.542 -2.161 1.00 0.00 H new ATOM 590 N GLN A 90 -5.757 4.864 2.923 1.00 0.00 N ATOM 591 CA GLN A 90 -5.146 4.246 4.094 1.00 0.00 C ATOM 592 C GLN A 90 -3.638 4.471 4.104 1.00 0.00 C ATOM 593 O GLN A 90 -2.935 4.076 3.174 1.00 0.00 O ATOM 594 CB GLN A 90 -5.450 2.747 4.123 1.00 0.00 C ATOM 595 CG GLN A 90 -4.660 1.986 5.175 1.00 0.00 C ATOM 596 CD GLN A 90 -5.023 2.397 6.588 1.00 0.00 C ATOM 597 OE1 GLN A 90 -6.189 2.346 6.982 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.025 2.809 7.360 1.00 0.00 N ATOM 0 H GLN A 90 -5.395 4.527 2.031 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.570 4.713 4.983 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.515 2.604 4.307 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.236 2.322 3.142 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.838 0.917 5.055 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.595 2.152 5.015 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -3.074 2.835 6.993 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.209 3.099 8.320 1.00 0.00 H new ATOM 607 N ARG A 91 -3.147 5.108 5.162 1.00 0.00 N ATOM 608 CA ARG A 91 -1.722 5.388 5.292 1.00 0.00 C ATOM 609 C ARG A 91 -0.918 4.092 5.356 1.00 0.00 C ATOM 610 O ARG A 91 -1.153 3.246 6.217 1.00 0.00 O ATOM 611 CB ARG A 91 -1.457 6.227 6.543 1.00 0.00 C ATOM 612 CG ARG A 91 -1.716 7.712 6.346 1.00 0.00 C ATOM 613 CD ARG A 91 -1.449 8.497 7.621 1.00 0.00 C ATOM 614 NE ARG A 91 -2.417 8.186 8.669 1.00 0.00 N ATOM 615 CZ ARG A 91 -3.657 8.663 8.688 1.00 0.00 C ATOM 616 NH1 ARG A 91 -4.077 9.468 7.722 1.00 0.00 N ATOM 617 NH2 ARG A 91 -4.480 8.334 9.676 1.00 0.00 N ATOM 0 H ARG A 91 -3.715 5.440 5.942 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.406 5.950 4.413 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.086 5.862 7.355 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.422 6.085 6.853 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.081 8.090 5.545 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.749 7.864 6.033 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -0.444 8.275 7.979 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -1.482 9.564 7.403 1.00 0.00 H new ATOM 0 HE ARG A 91 -2.126 7.569 9.427 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -3.448 9.723 6.961 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -5.030 9.832 7.740 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -4.161 7.715 10.421 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -5.432 8.700 9.690 1.00 0.00 H new ATOM 631 N ASN A 92 0.032 3.945 4.437 1.00 0.00 N ATOM 632 CA ASN A 92 0.870 2.753 4.388 1.00 0.00 C ATOM 633 C ASN A 92 2.349 3.126 4.433 1.00 0.00 C ATOM 634 O ASN A 92 2.715 4.279 4.210 1.00 0.00 O ATOM 635 CB ASN A 92 0.573 1.947 3.122 1.00 0.00 C ATOM 636 CG ASN A 92 -0.906 1.656 2.955 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.510 0.965 3.775 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.496 2.184 1.889 1.00 0.00 N ATOM 0 H ASN A 92 0.240 4.637 3.717 1.00 0.00 H new ATOM 0 HA ASN A 92 0.641 2.142 5.261 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.933 2.496 2.252 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.124 1.007 3.156 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.490 2.023 1.724 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -0.956 2.751 1.235 1.00 0.00 H new ATOM 645 N GLN A 93 3.193 2.140 4.721 1.00 0.00 N ATOM 646 CA GLN A 93 4.632 2.365 4.794 1.00 0.00 C ATOM 647 C GLN A 93 5.330 1.839 3.544 1.00 0.00 C ATOM 648 O GLN A 93 4.932 0.818 2.982 1.00 0.00 O ATOM 649 CB GLN A 93 5.212 1.691 6.039 1.00 0.00 C ATOM 650 CG GLN A 93 4.957 2.462 7.323 1.00 0.00 C ATOM 651 CD GLN A 93 6.006 3.524 7.585 1.00 0.00 C ATOM 652 OE1 GLN A 93 7.176 3.357 7.237 1.00 0.00 O ATOM 653 NE2 GLN A 93 5.594 4.625 8.202 1.00 0.00 N ATOM 0 H GLN A 93 2.906 1.179 4.907 1.00 0.00 H new ATOM 0 HA GLN A 93 4.804 3.440 4.858 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.785 0.693 6.134 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.287 1.567 5.907 1.00 0.00 H new ATOM 0 HG2 GLN A 93 3.975 2.932 7.271 1.00 0.00 H new ATOM 0 HG3 GLN A 93 4.933 1.766 8.161 1.00 0.00 H new ATOM 0 HE21 GLN A 93 4.615 4.722 8.473 1.00 0.00 H new ATOM 0 HE22 GLN A 93 6.256 5.374 8.405 1.00 0.00 H new ATOM 662 N PHE A 94 6.372 2.542 3.114 1.00 0.00 N ATOM 663 CA PHE A 94 7.125 2.146 1.929 1.00 0.00 C ATOM 664 C PHE A 94 7.688 0.736 2.088 1.00 0.00 C ATOM 665 O PHE A 94 8.090 0.320 3.175 1.00 0.00 O ATOM 666 CB PHE A 94 8.262 3.135 1.667 1.00 0.00 C ATOM 667 CG PHE A 94 7.868 4.280 0.778 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.318 5.433 1.314 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.048 4.202 -0.593 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.955 6.488 0.499 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.687 5.255 -1.413 1.00 0.00 C ATOM 672 CZ PHE A 94 7.139 6.399 -0.867 1.00 0.00 C ATOM 0 H PHE A 94 6.715 3.389 3.568 1.00 0.00 H new ATOM 0 HA PHE A 94 6.444 2.152 1.078 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.616 3.530 2.619 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.098 2.603 1.212 1.00 0.00 H new ATOM 0 HD1 PHE A 94 7.171 5.508 2.381 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.475 3.309 -1.026 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.528 7.382 0.930 1.00 0.00 H new ATOM 0 HE2 PHE A 94 7.834 5.183 -2.481 1.00 0.00 H new ATOM 0 HZ PHE A 94 6.855 7.222 -1.506 1.00 0.00 H new ATOM 682 N PRO A 95 7.717 -0.017 0.979 1.00 0.00 N ATOM 683 CA PRO A 95 8.228 -1.391 0.969 1.00 0.00 C ATOM 684 C PRO A 95 9.739 -1.449 1.166 1.00 0.00 C ATOM 685 O PRO A 95 10.433 -0.433 1.130 1.00 0.00 O ATOM 686 CB PRO A 95 7.850 -1.900 -0.425 1.00 0.00 C ATOM 687 CG PRO A 95 7.754 -0.672 -1.263 1.00 0.00 C ATOM 688 CD PRO A 95 7.253 0.414 -0.350 1.00 0.00 C ATOM 0 HA PRO A 95 7.813 -1.986 1.782 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.602 -2.587 -0.813 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.904 -2.441 -0.406 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.724 -0.410 -1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.073 -0.823 -2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.661 1.388 -0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.167 0.502 -0.388 1.00 0.00 H new ATOM 696 N PRO A 96 10.262 -2.666 1.378 1.00 0.00 N ATOM 697 CA PRO A 96 11.697 -2.885 1.584 1.00 0.00 C ATOM 698 C PRO A 96 12.507 -2.650 0.313 1.00 0.00 C ATOM 699 O PRO A 96 13.564 -2.020 0.348 1.00 0.00 O ATOM 700 CB PRO A 96 11.774 -4.355 2.003 1.00 0.00 C ATOM 701 CG PRO A 96 10.559 -4.982 1.412 1.00 0.00 C ATOM 702 CD PRO A 96 9.494 -3.921 1.433 1.00 0.00 C ATOM 0 HA PRO A 96 12.114 -2.196 2.318 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.684 -4.826 1.630 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.784 -4.457 3.088 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.751 -5.322 0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 96 10.251 -5.855 1.987 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.816 -4.015 0.584 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.885 -3.980 2.335 1.00 0.00 H new ATOM 710 N SER A 97 12.005 -3.160 -0.807 1.00 0.00 N ATOM 711 CA SER A 97 12.684 -3.008 -2.088 1.00 0.00 C ATOM 712 C SER A 97 11.946 -2.016 -2.980 1.00 0.00 C ATOM 713 O SER A 97 11.094 -2.399 -3.782 1.00 0.00 O ATOM 714 CB SER A 97 12.795 -4.361 -2.794 1.00 0.00 C ATOM 715 OG SER A 97 13.572 -5.271 -2.034 1.00 0.00 O ATOM 0 H SER A 97 11.130 -3.682 -0.853 1.00 0.00 H new ATOM 0 HA SER A 97 13.685 -2.622 -1.897 1.00 0.00 H new ATOM 0 HB2 SER A 97 11.799 -4.774 -2.954 1.00 0.00 H new ATOM 0 HB3 SER A 97 13.246 -4.226 -3.777 1.00 0.00 H new ATOM 0 HG SER A 97 13.626 -6.128 -2.506 1.00 0.00 H new ATOM 721 N TYR A 98 12.279 -0.738 -2.834 1.00 0.00 N ATOM 722 CA TYR A 98 11.646 0.312 -3.624 1.00 0.00 C ATOM 723 C TYR A 98 12.676 1.049 -4.475 1.00 0.00 C ATOM 724 O TYR A 98 12.501 1.207 -5.683 1.00 0.00 O ATOM 725 CB TYR A 98 10.922 1.301 -2.710 1.00 0.00 C ATOM 726 CG TYR A 98 11.821 2.382 -2.154 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.029 3.566 -2.850 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.462 2.219 -0.932 1.00 0.00 C ATOM 729 CE1 TYR A 98 12.850 4.556 -2.347 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.284 3.205 -0.420 1.00 0.00 C ATOM 731 CZ TYR A 98 13.475 4.371 -1.131 1.00 0.00 C ATOM 732 OH TYR A 98 14.293 5.355 -0.625 1.00 0.00 O ATOM 0 H TYR A 98 12.983 -0.404 -2.176 1.00 0.00 H new ATOM 0 HA TYR A 98 10.920 -0.156 -4.289 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.108 1.767 -3.265 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.471 0.754 -1.882 1.00 0.00 H new ATOM 0 HD1 TYR A 98 11.540 3.715 -3.801 1.00 0.00 H new ATOM 0 HD2 TYR A 98 12.315 1.307 -0.373 1.00 0.00 H new ATOM 0 HE1 TYR A 98 13.002 5.470 -2.902 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.774 3.063 0.532 1.00 0.00 H new ATOM 0 HH TYR A 98 14.654 5.068 0.240 1.00 0.00 H new