USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=12 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= -2.88! C(o=-6.4!,f=-5.4!) USER MOD Set 1.2: A 74 CYS SG : rot -160:sc= -1.93 USER MOD Set 1.3: A 86 ASN : amide:sc= -1.58! C(o=-6.4!,f=-9.5!) USER MOD Set 2.1: A 61 CYS SG : rot 135:sc= 0.468 USER MOD Set 2.2: A 62 SER OG : rot 122:sc= 0.0328 USER MOD Set 2.3: A 66 CYS SG : rot -120:sc= 0.111 USER MOD Set 2.4: A 85 CYS SG : rot -176:sc= 0.412 USER MOD Set 2.5: A 88 CYS SG : rot -133:sc= -1.44 USER MOD Set 2.6: A 92 ASN : amide:sc= -0.869 K(o=-1.3,f=-2.7!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 160:sc= -0.662 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= 0.119 K(o=0.12,f=-0.56) USER MOD Single : A 93 GLN : amide:sc= 0.00772 X(o=0.0077,f=0) 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 4.215 -2.630 -6.130 1.00 0.00 N ATOM 96 CA VAL A 59 3.712 -2.102 -4.867 1.00 0.00 C ATOM 97 C VAL A 59 2.188 -2.138 -4.825 1.00 0.00 C ATOM 98 O VAL A 59 1.519 -1.326 -5.465 1.00 0.00 O ATOM 99 CB VAL A 59 4.186 -0.655 -4.634 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.604 -0.104 -3.342 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.706 -0.591 -4.614 1.00 0.00 C ATOM 0 HA VAL A 59 4.111 -2.739 -4.077 1.00 0.00 H new ATOM 0 HB VAL A 59 3.829 -0.036 -5.457 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.950 0.919 -3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.516 -0.114 -3.400 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.929 -0.721 -2.504 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.025 0.438 -4.448 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.086 -1.222 -3.811 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.098 -0.943 -5.568 1.00 0.00 H new ATOM 111 N LEU A 60 1.645 -3.084 -4.067 1.00 0.00 N ATOM 112 CA LEU A 60 0.199 -3.227 -3.939 1.00 0.00 C ATOM 113 C LEU A 60 -0.282 -2.715 -2.585 1.00 0.00 C ATOM 114 O LEU A 60 0.385 -2.900 -1.567 1.00 0.00 O ATOM 115 CB LEU A 60 -0.207 -4.691 -4.117 1.00 0.00 C ATOM 116 CG LEU A 60 0.334 -5.391 -5.364 1.00 0.00 C ATOM 117 CD1 LEU A 60 0.054 -6.884 -5.302 1.00 0.00 C ATOM 118 CD2 LEU A 60 -0.274 -4.785 -6.621 1.00 0.00 C ATOM 0 H LEU A 60 2.185 -3.764 -3.531 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.270 -2.629 -4.720 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.123 -5.248 -3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.295 -4.745 -4.138 1.00 0.00 H new ATOM 0 HG LEU A 60 1.414 -5.246 -5.399 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.446 -7.365 -6.198 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.536 -7.308 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.022 -7.050 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.122 -5.295 -7.499 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.358 -4.900 -6.593 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.022 -3.726 -6.673 1.00 0.00 H new ATOM 130 N CYS A 61 -1.444 -2.071 -2.581 1.00 0.00 N ATOM 131 CA CYS A 61 -2.016 -1.533 -1.353 1.00 0.00 C ATOM 132 C CYS A 61 -2.166 -2.626 -0.298 1.00 0.00 C ATOM 133 O CYS A 61 -2.549 -3.754 -0.609 1.00 0.00 O ATOM 134 CB CYS A 61 -3.377 -0.893 -1.637 1.00 0.00 C ATOM 135 SG CYS A 61 -3.861 0.388 -0.435 1.00 0.00 S ATOM 0 H CYS A 61 -2.008 -1.909 -3.415 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.337 -0.772 -0.969 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.359 -0.452 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.138 -1.673 -1.647 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.338 1.419 -1.068 1.00 0.00 H new ATOM 140 N SER A 62 -1.862 -2.282 0.949 1.00 0.00 N ATOM 141 CA SER A 62 -1.959 -3.235 2.049 1.00 0.00 C ATOM 142 C SER A 62 -3.371 -3.802 2.154 1.00 0.00 C ATOM 143 O SER A 62 -3.564 -5.017 2.162 1.00 0.00 O ATOM 144 CB SER A 62 -1.567 -2.564 3.368 1.00 0.00 C ATOM 145 OG SER A 62 -0.175 -2.302 3.413 1.00 0.00 O ATOM 0 H SER A 62 -1.547 -1.351 1.223 1.00 0.00 H new ATOM 0 HA SER A 62 -1.271 -4.056 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 62 -2.120 -1.632 3.484 1.00 0.00 H new ATOM 0 HB3 SER A 62 -1.847 -3.206 4.203 1.00 0.00 H new ATOM 0 HG SER A 62 -0.027 -1.341 3.538 1.00 0.00 H new ATOM 151 N ARG A 63 -4.355 -2.912 2.234 1.00 0.00 N ATOM 152 CA ARG A 63 -5.750 -3.322 2.339 1.00 0.00 C ATOM 153 C ARG A 63 -6.063 -4.442 1.351 1.00 0.00 C ATOM 154 O ARG A 63 -6.073 -4.230 0.138 1.00 0.00 O ATOM 155 CB ARG A 63 -6.675 -2.131 2.086 1.00 0.00 C ATOM 156 CG ARG A 63 -8.003 -2.224 2.820 1.00 0.00 C ATOM 157 CD ARG A 63 -8.988 -1.177 2.324 1.00 0.00 C ATOM 158 NE ARG A 63 -10.163 -1.079 3.186 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.142 -0.533 4.397 1.00 0.00 C ATOM 160 NH1 ARG A 63 -9.013 -0.038 4.885 1.00 0.00 N ATOM 161 NH2 ARG A 63 -11.253 -0.480 5.121 1.00 0.00 N ATOM 0 H ARG A 63 -4.212 -1.902 2.228 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.918 -3.694 3.350 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.166 -1.216 2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.866 -2.051 1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.427 -3.219 2.682 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -7.839 -2.093 3.890 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.492 -0.207 2.275 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -9.302 -1.426 1.310 1.00 0.00 H new ATOM 0 HE ARG A 63 -11.048 -1.450 2.839 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -8.158 -0.076 4.330 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -9.000 0.381 5.815 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.123 -0.859 4.748 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -11.236 -0.061 6.051 1.00 0.00 H new ATOM 175 N THR A 64 -6.319 -5.636 1.879 1.00 0.00 N ATOM 176 CA THR A 64 -6.630 -6.789 1.044 1.00 0.00 C ATOM 177 C THR A 64 -7.786 -6.486 0.098 1.00 0.00 C ATOM 178 O THR A 64 -7.820 -6.971 -1.034 1.00 0.00 O ATOM 179 CB THR A 64 -6.990 -8.020 1.898 1.00 0.00 C ATOM 180 OG1 THR A 64 -7.388 -9.104 1.052 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.110 -7.693 2.874 1.00 0.00 C ATOM 0 H THR A 64 -6.317 -5.829 2.881 1.00 0.00 H new ATOM 0 HA THR A 64 -5.735 -7.009 0.462 1.00 0.00 H new ATOM 0 HB THR A 64 -6.107 -8.310 2.468 1.00 0.00 H new ATOM 0 HG1 THR A 64 -7.614 -9.883 1.602 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.347 -8.577 3.466 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.792 -6.888 3.536 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.995 -7.379 2.320 1.00 0.00 H new ATOM 189 N THR A 65 -8.734 -5.681 0.567 1.00 0.00 N ATOM 190 CA THR A 65 -9.893 -5.314 -0.237 1.00 0.00 C ATOM 191 C THR A 65 -9.502 -4.361 -1.361 1.00 0.00 C ATOM 192 O THR A 65 -10.087 -4.390 -2.444 1.00 0.00 O ATOM 193 CB THR A 65 -10.988 -4.655 0.623 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.511 -3.414 1.155 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.409 -5.573 1.760 1.00 0.00 C ATOM 0 H THR A 65 -8.722 -5.270 1.501 1.00 0.00 H new ATOM 0 HA THR A 65 -10.285 -6.236 -0.666 1.00 0.00 H new ATOM 0 HB THR A 65 -11.855 -4.469 -0.011 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.273 -2.857 1.418 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.183 -5.086 2.353 1.00 0.00 H new ATOM 0 HG22 THR A 65 -11.799 -6.505 1.350 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.548 -5.787 2.393 1.00 0.00 H new ATOM 203 N CYS A 66 -8.510 -3.517 -1.097 1.00 0.00 N ATOM 204 CA CYS A 66 -8.041 -2.555 -2.086 1.00 0.00 C ATOM 205 C CYS A 66 -7.142 -3.230 -3.118 1.00 0.00 C ATOM 206 O CYS A 66 -7.498 -3.335 -4.292 1.00 0.00 O ATOM 207 CB CYS A 66 -7.282 -1.417 -1.401 1.00 0.00 C ATOM 208 SG CYS A 66 -7.121 0.087 -2.417 1.00 0.00 S ATOM 0 H CYS A 66 -8.015 -3.480 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.911 -2.146 -2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.792 -1.162 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.286 -1.769 -1.132 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.862 0.352 -2.604 1.00 0.00 H new ATOM 213 N ARG A 67 -5.976 -3.686 -2.672 1.00 0.00 N ATOM 214 CA ARG A 67 -5.026 -4.350 -3.556 1.00 0.00 C ATOM 215 C ARG A 67 -4.747 -3.499 -4.791 1.00 0.00 C ATOM 216 O ARG A 67 -4.509 -4.024 -5.878 1.00 0.00 O ATOM 217 CB ARG A 67 -5.561 -5.720 -3.978 1.00 0.00 C ATOM 218 CG ARG A 67 -5.622 -6.727 -2.841 1.00 0.00 C ATOM 219 CD ARG A 67 -4.266 -7.367 -2.590 1.00 0.00 C ATOM 220 NE ARG A 67 -3.465 -6.599 -1.640 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.426 -7.100 -0.982 1.00 0.00 C ATOM 222 NH1 ARG A 67 -2.062 -8.361 -1.171 1.00 0.00 N ATOM 223 NH2 ARG A 67 -1.747 -6.339 -0.133 1.00 0.00 N ATOM 0 H ARG A 67 -5.667 -3.608 -1.703 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.092 -4.485 -3.010 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.560 -5.597 -4.397 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.929 -6.119 -4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.965 -6.232 -1.933 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -6.352 -7.501 -3.078 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.408 -8.379 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.726 -7.453 -3.533 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.717 -5.625 -1.473 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.581 -8.949 -1.823 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.263 -8.743 -0.664 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.023 -5.368 0.015 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.949 -6.725 0.372 1.00 0.00 H new ATOM 237 N ALA A 68 -4.778 -2.182 -4.615 1.00 0.00 N ATOM 238 CA ALA A 68 -4.526 -1.259 -5.715 1.00 0.00 C ATOM 239 C ALA A 68 -3.033 -1.005 -5.887 1.00 0.00 C ATOM 240 O ALA A 68 -2.302 -0.849 -4.909 1.00 0.00 O ATOM 241 CB ALA A 68 -5.263 0.052 -5.482 1.00 0.00 C ATOM 0 H ALA A 68 -4.975 -1.731 -3.722 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.898 -1.715 -6.632 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.066 0.732 -6.311 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.334 -0.139 -5.416 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.917 0.503 -4.552 1.00 0.00 H new ATOM 247 N VAL A 69 -2.585 -0.964 -7.138 1.00 0.00 N ATOM 248 CA VAL A 69 -1.178 -0.728 -7.439 1.00 0.00 C ATOM 249 C VAL A 69 -0.797 0.726 -7.185 1.00 0.00 C ATOM 250 O VAL A 69 -1.641 1.621 -7.255 1.00 0.00 O ATOM 251 CB VAL A 69 -0.849 -1.086 -8.901 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.608 -0.779 -9.211 1.00 0.00 C ATOM 253 CG2 VAL A 69 -1.165 -2.548 -9.176 1.00 0.00 C ATOM 0 H VAL A 69 -3.176 -1.091 -7.959 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.601 -1.372 -6.776 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.471 -0.475 -9.555 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.822 -1.038 -10.248 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.797 0.283 -9.056 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.251 -1.362 -8.551 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.926 -2.783 -10.213 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.571 -3.179 -8.515 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.224 -2.731 -8.997 1.00 0.00 H new ATOM 263 N LEU A 70 0.478 0.955 -6.890 1.00 0.00 N ATOM 264 CA LEU A 70 0.971 2.302 -6.626 1.00 0.00 C ATOM 265 C LEU A 70 0.726 3.217 -7.822 1.00 0.00 C ATOM 266 O LEU A 70 1.127 2.909 -8.943 1.00 0.00 O ATOM 267 CB LEU A 70 2.465 2.264 -6.297 1.00 0.00 C ATOM 268 CG LEU A 70 3.164 3.620 -6.191 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.947 4.226 -4.813 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.650 3.478 -6.485 1.00 0.00 C ATOM 0 H LEU A 70 1.189 0.226 -6.828 1.00 0.00 H new ATOM 0 HA LEU A 70 0.426 2.700 -5.770 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.595 1.736 -5.352 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.970 1.676 -7.063 1.00 0.00 H new ATOM 0 HG LEU A 70 2.730 4.290 -6.933 1.00 0.00 H new ATOM 0 HD11 LEU A 70 3.452 5.190 -4.756 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.880 4.364 -4.640 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.354 3.558 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 70 5.131 4.453 -6.405 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.099 2.791 -5.767 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.786 3.088 -7.494 1.00 0.00 H new ATOM 282 N ASN A 71 0.066 4.343 -7.573 1.00 0.00 N ATOM 283 CA ASN A 71 -0.232 5.304 -8.629 1.00 0.00 C ATOM 284 C ASN A 71 0.245 6.701 -8.244 1.00 0.00 C ATOM 285 O ASN A 71 0.427 7.020 -7.068 1.00 0.00 O ATOM 286 CB ASN A 71 -1.734 5.327 -8.918 1.00 0.00 C ATOM 287 CG ASN A 71 -2.564 5.021 -7.686 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.332 4.026 -6.999 1.00 0.00 O ATOM 289 ND2 ASN A 71 -3.538 5.878 -7.401 1.00 0.00 N ATOM 0 H ASN A 71 -0.273 4.613 -6.649 1.00 0.00 H new ATOM 0 HA ASN A 71 0.299 4.993 -9.529 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.012 6.307 -9.306 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.963 4.600 -9.697 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -4.130 5.724 -6.584 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -3.694 6.690 -7.999 1.00 0.00 H new ATOM 296 N PRO A 72 0.452 7.556 -9.256 1.00 0.00 N ATOM 297 CA PRO A 72 0.909 8.933 -9.049 1.00 0.00 C ATOM 298 C PRO A 72 -0.159 9.807 -8.400 1.00 0.00 C ATOM 299 O PRO A 72 0.149 10.687 -7.595 1.00 0.00 O ATOM 300 CB PRO A 72 1.213 9.424 -10.467 1.00 0.00 C ATOM 301 CG PRO A 72 0.351 8.588 -11.349 1.00 0.00 C ATOM 302 CD PRO A 72 0.255 7.244 -10.682 1.00 0.00 C ATOM 0 HA PRO A 72 1.764 8.981 -8.375 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.983 10.484 -10.577 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.268 9.300 -10.711 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.636 9.036 -11.468 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.783 8.499 -12.346 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.712 6.775 -10.861 1.00 0.00 H new ATOM 0 HD3 PRO A 72 1.016 6.557 -11.052 1.00 0.00 H new ATOM 310 N LEU A 73 -1.415 9.559 -8.755 1.00 0.00 N ATOM 311 CA LEU A 73 -2.530 10.323 -8.206 1.00 0.00 C ATOM 312 C LEU A 73 -2.516 10.289 -6.681 1.00 0.00 C ATOM 313 O LEU A 73 -2.896 11.260 -6.026 1.00 0.00 O ATOM 314 CB LEU A 73 -3.858 9.771 -8.727 1.00 0.00 C ATOM 315 CG LEU A 73 -3.994 9.672 -10.247 1.00 0.00 C ATOM 316 CD1 LEU A 73 -4.932 8.537 -10.627 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.488 10.991 -10.825 1.00 0.00 C ATOM 0 H LEU A 73 -1.687 8.835 -9.420 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.422 11.358 -8.529 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.007 8.778 -8.304 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.663 10.402 -8.351 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.011 9.459 -10.667 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.016 8.482 -11.712 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.537 7.595 -10.246 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.916 8.719 -10.196 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.579 10.902 -11.908 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.461 11.234 -10.398 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.778 11.782 -10.584 1.00 0.00 H new ATOM 329 N CYS A 74 -2.072 9.168 -6.124 1.00 0.00 N ATOM 330 CA CYS A 74 -2.006 9.009 -4.675 1.00 0.00 C ATOM 331 C CYS A 74 -1.132 10.090 -4.048 1.00 0.00 C ATOM 332 O CYS A 74 -0.250 10.645 -4.703 1.00 0.00 O ATOM 333 CB CYS A 74 -1.462 7.625 -4.318 1.00 0.00 C ATOM 334 SG CYS A 74 -2.653 6.283 -4.539 1.00 0.00 S ATOM 0 H CYS A 74 -1.753 8.356 -6.653 1.00 0.00 H new ATOM 0 HA CYS A 74 -3.016 9.109 -4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.584 7.422 -4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.130 7.634 -3.280 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.279 5.252 -3.841 1.00 0.00 H new ATOM 340 N GLN A 75 -1.385 10.385 -2.777 1.00 0.00 N ATOM 341 CA GLN A 75 -0.623 11.402 -2.063 1.00 0.00 C ATOM 342 C GLN A 75 0.608 10.793 -1.400 1.00 0.00 C ATOM 343 O GLN A 75 0.537 10.288 -0.279 1.00 0.00 O ATOM 344 CB GLN A 75 -1.500 12.082 -1.011 1.00 0.00 C ATOM 345 CG GLN A 75 -2.475 13.093 -1.593 1.00 0.00 C ATOM 346 CD GLN A 75 -1.864 14.471 -1.748 1.00 0.00 C ATOM 347 OE1 GLN A 75 -1.497 15.115 -0.765 1.00 0.00 O ATOM 348 NE2 GLN A 75 -1.750 14.932 -2.989 1.00 0.00 N ATOM 0 H GLN A 75 -2.112 9.934 -2.221 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.293 12.148 -2.786 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.060 11.320 -0.469 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.860 12.583 -0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.820 12.741 -2.565 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.352 13.159 -0.949 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.067 14.365 -3.775 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -1.345 15.853 -3.156 1.00 0.00 H new ATOM 357 N VAL A 76 1.738 10.845 -2.099 1.00 0.00 N ATOM 358 CA VAL A 76 2.985 10.300 -1.577 1.00 0.00 C ATOM 359 C VAL A 76 3.681 11.299 -0.660 1.00 0.00 C ATOM 360 O VAL A 76 3.970 12.427 -1.060 1.00 0.00 O ATOM 361 CB VAL A 76 3.946 9.909 -2.715 1.00 0.00 C ATOM 362 CG1 VAL A 76 5.258 9.383 -2.151 1.00 0.00 C ATOM 363 CG2 VAL A 76 3.299 8.878 -3.628 1.00 0.00 C ATOM 0 H VAL A 76 1.815 11.259 -3.028 1.00 0.00 H new ATOM 0 HA VAL A 76 2.726 9.408 -1.007 1.00 0.00 H new ATOM 0 HB VAL A 76 4.163 10.800 -3.305 1.00 0.00 H new ATOM 0 HG11 VAL A 76 5.924 9.112 -2.970 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.728 10.155 -1.542 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.063 8.504 -1.536 1.00 0.00 H new ATOM 0 HG21 VAL A 76 3.992 8.613 -4.426 1.00 0.00 H new ATOM 0 HG22 VAL A 76 3.051 7.986 -3.052 1.00 0.00 H new ATOM 0 HG23 VAL A 76 2.389 9.295 -4.060 1.00 0.00 H new ATOM 373 N ASP A 77 3.949 10.877 0.571 1.00 0.00 N ATOM 374 CA ASP A 77 4.613 11.735 1.546 1.00 0.00 C ATOM 375 C ASP A 77 6.082 11.353 1.694 1.00 0.00 C ATOM 376 O ASP A 77 6.544 11.034 2.790 1.00 0.00 O ATOM 377 CB ASP A 77 3.910 11.642 2.901 1.00 0.00 C ATOM 378 CG ASP A 77 4.030 12.922 3.704 1.00 0.00 C ATOM 379 OD1 ASP A 77 4.133 14.002 3.086 1.00 0.00 O ATOM 380 OD2 ASP A 77 4.022 12.844 4.951 1.00 0.00 O ATOM 0 H ASP A 77 3.717 9.946 0.917 1.00 0.00 H new ATOM 0 HA ASP A 77 4.558 12.763 1.187 1.00 0.00 H new ATOM 0 HB2 ASP A 77 2.856 11.412 2.745 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.336 10.817 3.472 1.00 0.00 H new ATOM 385 N TYR A 78 6.811 11.386 0.584 1.00 0.00 N ATOM 386 CA TYR A 78 8.228 11.040 0.589 1.00 0.00 C ATOM 387 C TYR A 78 8.897 11.505 1.879 1.00 0.00 C ATOM 388 O TYR A 78 9.755 10.814 2.430 1.00 0.00 O ATOM 389 CB TYR A 78 8.931 11.664 -0.617 1.00 0.00 C ATOM 390 CG TYR A 78 8.229 11.400 -1.930 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.412 10.203 -2.611 1.00 0.00 C ATOM 392 CD2 TYR A 78 7.383 12.349 -2.490 1.00 0.00 C ATOM 393 CE1 TYR A 78 7.773 9.959 -3.811 1.00 0.00 C ATOM 394 CE2 TYR A 78 6.738 12.113 -3.689 1.00 0.00 C ATOM 395 CZ TYR A 78 6.937 10.916 -4.346 1.00 0.00 C ATOM 396 OH TYR A 78 6.298 10.676 -5.541 1.00 0.00 O ATOM 0 H TYR A 78 6.444 11.649 -0.331 1.00 0.00 H new ATOM 0 HA TYR A 78 8.312 9.955 0.528 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.007 12.741 -0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 78 9.948 11.277 -0.674 1.00 0.00 H new ATOM 0 HD1 TYR A 78 9.065 9.450 -2.195 1.00 0.00 H new ATOM 0 HD2 TYR A 78 7.227 13.288 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 78 7.927 9.023 -4.328 1.00 0.00 H new ATOM 0 HE2 TYR A 78 6.082 12.861 -4.109 1.00 0.00 H new ATOM 0 HH TYR A 78 5.745 11.450 -5.778 1.00 0.00 H new ATOM 406 N ARG A 79 8.499 12.680 2.354 1.00 0.00 N ATOM 407 CA ARG A 79 9.060 13.239 3.578 1.00 0.00 C ATOM 408 C ARG A 79 8.949 12.245 4.731 1.00 0.00 C ATOM 409 O ARG A 79 9.944 11.912 5.374 1.00 0.00 O ATOM 410 CB ARG A 79 8.345 14.541 3.944 1.00 0.00 C ATOM 411 CG ARG A 79 8.783 15.732 3.107 1.00 0.00 C ATOM 412 CD ARG A 79 8.178 17.028 3.622 1.00 0.00 C ATOM 413 NE ARG A 79 6.863 17.287 3.041 1.00 0.00 N ATOM 414 CZ ARG A 79 6.681 17.702 1.792 1.00 0.00 C ATOM 415 NH1 ARG A 79 7.724 17.903 0.998 1.00 0.00 N ATOM 416 NH2 ARG A 79 5.454 17.916 1.335 1.00 0.00 N ATOM 0 H ARG A 79 7.790 13.264 1.910 1.00 0.00 H new ATOM 0 HA ARG A 79 10.115 13.448 3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 79 7.270 14.401 3.827 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.525 14.761 4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 79 9.870 15.807 3.120 1.00 0.00 H new ATOM 0 HG3 ARG A 79 8.486 15.578 2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 79 8.092 16.982 4.708 1.00 0.00 H new ATOM 0 HD3 ARG A 79 8.846 17.857 3.390 1.00 0.00 H new ATOM 0 HE ARG A 79 6.040 17.141 3.626 1.00 0.00 H new ATOM 0 HH11 ARG A 79 8.669 17.739 1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 79 7.581 18.222 0.040 1.00 0.00 H new ATOM 0 HH21 ARG A 79 4.649 17.762 1.943 1.00 0.00 H new ATOM 0 HH22 ARG A 79 5.315 18.235 0.376 1.00 0.00 H new ATOM 430 N ALA A 80 7.732 11.775 4.985 1.00 0.00 N ATOM 431 CA ALA A 80 7.491 10.818 6.058 1.00 0.00 C ATOM 432 C ALA A 80 7.425 9.394 5.519 1.00 0.00 C ATOM 433 O ALA A 80 6.743 8.537 6.081 1.00 0.00 O ATOM 434 CB ALA A 80 6.207 11.165 6.796 1.00 0.00 C ATOM 0 H ALA A 80 6.898 12.041 4.462 1.00 0.00 H new ATOM 0 HA ALA A 80 8.326 10.876 6.757 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.040 10.442 7.594 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.291 12.164 7.223 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.369 11.138 6.100 1.00 0.00 H new ATOM 440 N LYS A 81 8.138 9.147 4.424 1.00 0.00 N ATOM 441 CA LYS A 81 8.161 7.826 3.808 1.00 0.00 C ATOM 442 C LYS A 81 6.809 7.134 3.952 1.00 0.00 C ATOM 443 O LYS A 81 6.739 5.947 4.272 1.00 0.00 O ATOM 444 CB LYS A 81 9.257 6.964 4.441 1.00 0.00 C ATOM 445 CG LYS A 81 10.623 7.155 3.806 1.00 0.00 C ATOM 446 CD LYS A 81 11.217 8.509 4.159 1.00 0.00 C ATOM 447 CE LYS A 81 11.692 8.550 5.603 1.00 0.00 C ATOM 448 NZ LYS A 81 12.745 9.583 5.811 1.00 0.00 N ATOM 0 H LYS A 81 8.707 9.845 3.946 1.00 0.00 H new ATOM 0 HA LYS A 81 8.374 7.952 2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.324 7.198 5.503 1.00 0.00 H new ATOM 0 HB3 LYS A 81 8.973 5.915 4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 81 11.294 6.364 4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.538 7.065 2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 81 12.053 8.725 3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 81 10.471 9.288 3.998 1.00 0.00 H new ATOM 0 HE2 LYS A 81 10.846 8.757 6.258 1.00 0.00 H new ATOM 0 HE3 LYS A 81 12.082 7.572 5.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 13.043 9.580 6.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 13.563 9.372 5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 12.365 10.520 5.566 1.00 0.00 H new ATOM 462 N LEU A 82 5.739 7.883 3.712 1.00 0.00 N ATOM 463 CA LEU A 82 4.388 7.341 3.814 1.00 0.00 C ATOM 464 C LEU A 82 3.524 7.810 2.648 1.00 0.00 C ATOM 465 O LEU A 82 3.408 9.009 2.391 1.00 0.00 O ATOM 466 CB LEU A 82 3.748 7.759 5.138 1.00 0.00 C ATOM 467 CG LEU A 82 4.107 6.906 6.356 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.808 7.660 7.642 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.352 5.585 6.323 1.00 0.00 C ATOM 0 H LEU A 82 5.780 8.867 3.446 1.00 0.00 H new ATOM 0 HA LEU A 82 4.456 6.254 3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.031 8.791 5.346 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.665 7.744 5.016 1.00 0.00 H new ATOM 0 HG LEU A 82 5.175 6.692 6.324 1.00 0.00 H new ATOM 0 HD11 LEU A 82 4.070 7.038 8.498 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.393 8.579 7.669 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.747 7.904 7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.620 4.991 7.197 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.279 5.779 6.331 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.616 5.038 5.418 1.00 0.00 H new ATOM 481 N TRP A 83 2.918 6.859 1.946 1.00 0.00 N ATOM 482 CA TRP A 83 2.062 7.176 0.809 1.00 0.00 C ATOM 483 C TRP A 83 0.603 6.861 1.121 1.00 0.00 C ATOM 484 O TRP A 83 0.288 5.797 1.652 1.00 0.00 O ATOM 485 CB TRP A 83 2.512 6.395 -0.427 1.00 0.00 C ATOM 486 CG TRP A 83 2.384 4.910 -0.271 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.341 4.048 0.185 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.234 4.112 -0.571 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.855 2.763 0.186 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.564 2.776 -0.273 1.00 0.00 C ATOM 491 CE3 TRP A 83 -0.043 4.397 -1.061 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.663 1.729 -0.451 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.936 3.357 -1.237 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.580 2.037 -0.932 1.00 0.00 C ATOM 0 H TRP A 83 3.004 5.862 2.144 1.00 0.00 H new ATOM 0 HA TRP A 83 2.148 8.244 0.607 1.00 0.00 H new ATOM 0 HB2 TRP A 83 1.921 6.715 -1.285 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.551 6.642 -0.645 1.00 0.00 H new ATOM 0 HD1 TRP A 83 4.334 4.335 0.499 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.371 1.934 0.481 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -0.327 5.412 -1.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.936 0.710 -0.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.925 3.566 -1.616 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.301 1.247 -1.080 1.00 0.00 H new ATOM 505 N ALA A 84 -0.283 7.794 0.787 1.00 0.00 N ATOM 506 CA ALA A 84 -1.709 7.614 1.030 1.00 0.00 C ATOM 507 C ALA A 84 -2.436 7.204 -0.246 1.00 0.00 C ATOM 508 O ALA A 84 -2.186 7.755 -1.319 1.00 0.00 O ATOM 509 CB ALA A 84 -2.313 8.891 1.597 1.00 0.00 C ATOM 0 H ALA A 84 -0.038 8.681 0.348 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.830 6.813 1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.378 8.742 1.774 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.821 9.140 2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.173 9.706 0.887 1.00 0.00 H new ATOM 515 N CYS A 85 -3.335 6.234 -0.124 1.00 0.00 N ATOM 516 CA CYS A 85 -4.098 5.749 -1.267 1.00 0.00 C ATOM 517 C CYS A 85 -5.125 6.784 -1.715 1.00 0.00 C ATOM 518 O CYS A 85 -5.638 7.555 -0.905 1.00 0.00 O ATOM 519 CB CYS A 85 -4.800 4.435 -0.918 1.00 0.00 C ATOM 520 SG CYS A 85 -5.197 3.397 -2.362 1.00 0.00 S ATOM 0 H CYS A 85 -3.553 5.768 0.756 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.403 5.575 -2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.166 3.866 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.722 4.659 -0.381 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.862 2.349 -1.974 1.00 0.00 H new ATOM 525 N ASN A 86 -5.421 6.795 -3.010 1.00 0.00 N ATOM 526 CA ASN A 86 -6.387 7.735 -3.566 1.00 0.00 C ATOM 527 C ASN A 86 -7.788 7.130 -3.584 1.00 0.00 C ATOM 528 O ASN A 86 -8.766 7.811 -3.893 1.00 0.00 O ATOM 529 CB ASN A 86 -5.977 8.142 -4.983 1.00 0.00 C ATOM 530 CG ASN A 86 -6.067 6.989 -5.964 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.698 5.858 -5.646 1.00 0.00 O ATOM 532 ND2 ASN A 86 -6.559 7.271 -7.165 1.00 0.00 N ATOM 0 H ASN A 86 -5.006 6.163 -3.695 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.401 8.620 -2.930 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.617 8.956 -5.324 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -4.956 8.524 -4.968 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -6.643 6.536 -7.867 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -6.853 8.223 -7.385 1.00 0.00 H new ATOM 539 N PHE A 87 -7.876 5.847 -3.250 1.00 0.00 N ATOM 540 CA PHE A 87 -9.156 5.149 -3.228 1.00 0.00 C ATOM 541 C PHE A 87 -9.590 4.854 -1.795 1.00 0.00 C ATOM 542 O PHE A 87 -10.489 5.504 -1.260 1.00 0.00 O ATOM 543 CB PHE A 87 -9.064 3.845 -4.024 1.00 0.00 C ATOM 544 CG PHE A 87 -8.646 4.043 -5.453 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.530 4.573 -6.380 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.370 3.700 -5.869 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.148 4.755 -7.695 1.00 0.00 C ATOM 548 CE2 PHE A 87 -6.983 3.880 -7.183 1.00 0.00 C ATOM 549 CZ PHE A 87 -7.872 4.410 -8.097 1.00 0.00 C ATOM 0 H PHE A 87 -7.076 5.269 -2.991 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.902 5.796 -3.689 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.353 3.179 -3.535 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -10.033 3.347 -4.003 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.528 4.847 -6.071 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.670 3.287 -5.158 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -9.846 5.167 -8.408 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -5.986 3.606 -7.495 1.00 0.00 H new ATOM 0 HZ PHE A 87 -7.571 4.555 -9.124 1.00 0.00 H new ATOM 559 N CYS A 88 -8.946 3.869 -1.179 1.00 0.00 N ATOM 560 CA CYS A 88 -9.264 3.486 0.191 1.00 0.00 C ATOM 561 C CYS A 88 -8.815 4.562 1.175 1.00 0.00 C ATOM 562 O CYS A 88 -9.316 4.640 2.297 1.00 0.00 O ATOM 563 CB CYS A 88 -8.598 2.152 0.537 1.00 0.00 C ATOM 564 SG CYS A 88 -6.788 2.250 0.720 1.00 0.00 S ATOM 0 H CYS A 88 -8.200 3.321 -1.607 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.346 3.376 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.026 1.774 1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.835 1.427 -0.242 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.232 1.279 0.059 1.00 0.00 H new ATOM 569 N TYR A 89 -7.868 5.389 0.747 1.00 0.00 N ATOM 570 CA TYR A 89 -7.350 6.460 1.590 1.00 0.00 C ATOM 571 C TYR A 89 -6.693 5.894 2.846 1.00 0.00 C ATOM 572 O TYR A 89 -6.967 6.345 3.958 1.00 0.00 O ATOM 573 CB TYR A 89 -8.474 7.422 1.978 1.00 0.00 C ATOM 574 CG TYR A 89 -8.667 8.554 0.995 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.688 9.525 0.822 1.00 0.00 C ATOM 576 CD2 TYR A 89 -9.830 8.655 0.241 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.860 10.562 -0.074 1.00 0.00 C ATOM 578 CE2 TYR A 89 -10.010 9.688 -0.658 1.00 0.00 C ATOM 579 CZ TYR A 89 -9.023 10.639 -0.812 1.00 0.00 C ATOM 580 OH TYR A 89 -9.200 11.670 -1.706 1.00 0.00 O ATOM 0 H TYR A 89 -7.443 5.338 -0.179 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.596 7.004 1.021 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.406 6.863 2.064 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.261 7.839 2.962 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -6.776 9.468 1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.606 7.913 0.360 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.089 11.308 -0.196 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -10.919 9.751 -1.238 1.00 0.00 H new ATOM 0 HH TYR A 89 -10.071 11.577 -2.145 1.00 0.00 H new ATOM 590 N GLN A 90 -5.826 4.905 2.658 1.00 0.00 N ATOM 591 CA GLN A 90 -5.130 4.278 3.775 1.00 0.00 C ATOM 592 C GLN A 90 -3.622 4.477 3.658 1.00 0.00 C ATOM 593 O GLN A 90 -3.043 4.293 2.588 1.00 0.00 O ATOM 594 CB GLN A 90 -5.455 2.784 3.832 1.00 0.00 C ATOM 595 CG GLN A 90 -4.623 2.018 4.848 1.00 0.00 C ATOM 596 CD GLN A 90 -4.915 2.436 6.275 1.00 0.00 C ATOM 597 OE1 GLN A 90 -6.059 2.727 6.628 1.00 0.00 O ATOM 598 NE2 GLN A 90 -3.880 2.468 7.107 1.00 0.00 N ATOM 0 H GLN A 90 -5.589 4.521 1.743 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.471 4.753 4.695 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.511 2.659 4.072 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.299 2.349 2.845 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.816 0.951 4.739 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.565 2.174 4.637 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -2.949 2.219 6.773 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.016 2.741 8.080 1.00 0.00 H new ATOM 607 N ARG A 91 -2.993 4.855 4.766 1.00 0.00 N ATOM 608 CA ARG A 91 -1.553 5.081 4.787 1.00 0.00 C ATOM 609 C ARG A 91 -0.796 3.759 4.883 1.00 0.00 C ATOM 610 O ARG A 91 -1.145 2.890 5.681 1.00 0.00 O ATOM 611 CB ARG A 91 -1.174 5.984 5.962 1.00 0.00 C ATOM 612 CG ARG A 91 -1.337 7.467 5.668 1.00 0.00 C ATOM 613 CD ARG A 91 -1.451 8.279 6.949 1.00 0.00 C ATOM 614 NE ARG A 91 -2.625 7.903 7.732 1.00 0.00 N ATOM 615 CZ ARG A 91 -3.216 8.712 8.604 1.00 0.00 C ATOM 616 NH1 ARG A 91 -2.746 9.936 8.803 1.00 0.00 N ATOM 617 NH2 ARG A 91 -4.281 8.298 9.279 1.00 0.00 N ATOM 0 H ARG A 91 -3.458 5.011 5.660 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.274 5.573 3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -1.789 5.723 6.823 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.138 5.789 6.240 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -0.485 7.820 5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.226 7.622 5.057 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -0.553 8.136 7.550 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -1.504 9.339 6.703 1.00 0.00 H new ATOM 0 HE ARG A 91 -3.012 6.968 7.602 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -1.928 10.259 8.286 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -3.202 10.555 9.473 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -4.646 7.358 9.128 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -4.734 8.920 9.948 1.00 0.00 H new ATOM 631 N ASN A 92 0.241 3.616 4.064 1.00 0.00 N ATOM 632 CA ASN A 92 1.046 2.400 4.056 1.00 0.00 C ATOM 633 C ASN A 92 2.525 2.728 3.878 1.00 0.00 C ATOM 634 O ASN A 92 2.912 3.391 2.916 1.00 0.00 O ATOM 635 CB ASN A 92 0.582 1.464 2.939 1.00 0.00 C ATOM 636 CG ASN A 92 -0.914 1.219 2.974 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.414 0.477 3.820 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.637 1.844 2.051 1.00 0.00 N ATOM 0 H ASN A 92 0.543 4.327 3.398 1.00 0.00 H new ATOM 0 HA ASN A 92 0.916 1.901 5.016 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.855 1.891 1.974 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.105 0.512 3.026 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.649 1.718 2.024 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -1.180 2.450 1.369 1.00 0.00 H new ATOM 645 N GLN A 93 3.346 2.259 4.812 1.00 0.00 N ATOM 646 CA GLN A 93 4.783 2.503 4.758 1.00 0.00 C ATOM 647 C GLN A 93 5.381 1.952 3.468 1.00 0.00 C ATOM 648 O GLN A 93 4.837 1.026 2.866 1.00 0.00 O ATOM 649 CB GLN A 93 5.475 1.869 5.966 1.00 0.00 C ATOM 650 CG GLN A 93 6.679 2.656 6.459 1.00 0.00 C ATOM 651 CD GLN A 93 7.736 1.771 7.089 1.00 0.00 C ATOM 652 OE1 GLN A 93 7.818 1.655 8.312 1.00 0.00 O ATOM 653 NE2 GLN A 93 8.554 1.139 6.255 1.00 0.00 N ATOM 0 H GLN A 93 3.041 1.708 5.615 1.00 0.00 H new ATOM 0 HA GLN A 93 4.944 3.581 4.780 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.755 1.775 6.779 1.00 0.00 H new ATOM 0 HB3 GLN A 93 5.793 0.860 5.704 1.00 0.00 H new ATOM 0 HG2 GLN A 93 7.118 3.202 5.624 1.00 0.00 H new ATOM 0 HG3 GLN A 93 6.350 3.398 7.187 1.00 0.00 H new ATOM 0 HE21 GLN A 93 8.451 1.263 5.248 1.00 0.00 H new ATOM 0 HE22 GLN A 93 9.285 0.529 6.622 1.00 0.00 H new ATOM 662 N PHE A 94 6.502 2.528 3.048 1.00 0.00 N ATOM 663 CA PHE A 94 7.173 2.095 1.828 1.00 0.00 C ATOM 664 C PHE A 94 7.790 0.711 2.008 1.00 0.00 C ATOM 665 O PHE A 94 8.238 0.340 3.093 1.00 0.00 O ATOM 666 CB PHE A 94 8.256 3.101 1.432 1.00 0.00 C ATOM 667 CG PHE A 94 7.739 4.248 0.611 1.00 0.00 C ATOM 668 CD1 PHE A 94 6.881 5.183 1.167 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.110 4.390 -0.716 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.403 6.240 0.415 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.635 5.444 -1.473 1.00 0.00 C ATOM 672 CZ PHE A 94 6.780 6.370 -0.907 1.00 0.00 C ATOM 0 H PHE A 94 6.965 3.296 3.534 1.00 0.00 H new ATOM 0 HA PHE A 94 6.429 2.041 1.033 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.724 3.493 2.335 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.033 2.583 0.869 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.582 5.085 2.200 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.778 3.669 -1.164 1.00 0.00 H new ATOM 0 HE1 PHE A 94 5.736 6.963 0.861 1.00 0.00 H new ATOM 0 HE2 PHE A 94 7.932 5.544 -2.507 1.00 0.00 H new ATOM 0 HZ PHE A 94 6.407 7.194 -1.497 1.00 0.00 H new ATOM 682 N PRO A 95 7.814 -0.072 0.919 1.00 0.00 N ATOM 683 CA PRO A 95 8.372 -1.427 0.930 1.00 0.00 C ATOM 684 C PRO A 95 9.889 -1.427 1.083 1.00 0.00 C ATOM 685 O PRO A 95 10.554 -0.403 0.924 1.00 0.00 O ATOM 686 CB PRO A 95 7.973 -1.987 -0.438 1.00 0.00 C ATOM 687 CG PRO A 95 7.808 -0.787 -1.305 1.00 0.00 C ATOM 688 CD PRO A 95 7.297 0.306 -0.407 1.00 0.00 C ATOM 0 HA PRO A 95 8.001 -2.014 1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.738 -2.657 -0.830 1.00 0.00 H new ATOM 0 HB3 PRO A 95 7.048 -2.561 -0.376 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.755 -0.504 -1.764 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.107 -0.985 -2.116 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.663 1.285 -0.717 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.208 0.356 -0.414 1.00 0.00 H new ATOM 696 N PRO A 96 10.453 -2.603 1.399 1.00 0.00 N ATOM 697 CA PRO A 96 11.899 -2.764 1.579 1.00 0.00 C ATOM 698 C PRO A 96 12.664 -2.639 0.267 1.00 0.00 C ATOM 699 O PRO A 96 13.805 -2.177 0.244 1.00 0.00 O ATOM 700 CB PRO A 96 12.030 -4.182 2.141 1.00 0.00 C ATOM 701 CG PRO A 96 10.815 -4.896 1.656 1.00 0.00 C ATOM 702 CD PRO A 96 9.722 -3.864 1.604 1.00 0.00 C ATOM 0 HA PRO A 96 12.318 -1.993 2.226 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.941 -4.665 1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 96 12.076 -4.174 3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.986 -5.333 0.672 1.00 0.00 H new ATOM 0 HG3 PRO A 96 10.549 -5.713 2.326 1.00 0.00 H new ATOM 0 HD2 PRO A 96 9.023 -4.060 0.791 1.00 0.00 H new ATOM 0 HD3 PRO A 96 9.142 -3.847 2.526 1.00 0.00 H new ATOM 710 N SER A 97 12.029 -3.053 -0.825 1.00 0.00 N ATOM 711 CA SER A 97 12.652 -2.990 -2.142 1.00 0.00 C ATOM 712 C SER A 97 11.909 -2.014 -3.049 1.00 0.00 C ATOM 713 O SER A 97 11.068 -2.415 -3.854 1.00 0.00 O ATOM 714 CB SER A 97 12.681 -4.379 -2.783 1.00 0.00 C ATOM 715 OG SER A 97 13.365 -4.354 -4.024 1.00 0.00 O ATOM 0 H SER A 97 11.083 -3.436 -0.824 1.00 0.00 H new ATOM 0 HA SER A 97 13.675 -2.634 -2.016 1.00 0.00 H new ATOM 0 HB2 SER A 97 13.169 -5.084 -2.109 1.00 0.00 H new ATOM 0 HB3 SER A 97 11.662 -4.735 -2.933 1.00 0.00 H new ATOM 0 HG SER A 97 13.371 -5.254 -4.412 1.00 0.00 H new ATOM 721 N TYR A 98 12.225 -0.731 -2.911 1.00 0.00 N ATOM 722 CA TYR A 98 11.586 0.304 -3.715 1.00 0.00 C ATOM 723 C TYR A 98 12.562 0.882 -4.734 1.00 0.00 C ATOM 724 O TYR A 98 12.218 1.077 -5.900 1.00 0.00 O ATOM 725 CB TYR A 98 11.049 1.419 -2.816 1.00 0.00 C ATOM 726 CG TYR A 98 12.117 2.374 -2.333 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.838 2.113 -1.174 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.405 3.538 -3.035 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.814 2.983 -0.729 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.381 4.413 -2.598 1.00 0.00 C ATOM 731 CZ TYR A 98 14.082 4.131 -1.444 1.00 0.00 C ATOM 732 OH TYR A 98 15.054 5.001 -1.004 1.00 0.00 O ATOM 0 H TYR A 98 12.920 -0.383 -2.250 1.00 0.00 H new ATOM 0 HA TYR A 98 10.755 -0.151 -4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.291 1.981 -3.362 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.555 0.972 -1.953 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.632 1.214 -0.612 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.857 3.763 -3.938 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.364 2.765 0.174 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.594 5.312 -3.157 1.00 0.00 H new ATOM 0 HH TYR A 98 15.118 5.759 -1.622 1.00 0.00 H new