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= 0.018 K(o=0.21,f=-7.2!) USER MOD Set 1.2: A 74 CYS SG : rot 28:sc= 0.918 USER MOD Set 1.3: A 86 ASN : amide:sc= -0.722 K(o=0.21,f=-4.7!) USER MOD Set 2.1: A 61 CYS SG : rot 135:sc= 0.365 USER MOD Set 2.2: A 66 CYS SG : rot -110:sc= 0.31 USER MOD Set 2.3: A 85 CYS SG : rot -174:sc= 0.612 USER MOD Set 2.4: A 88 CYS SG : rot -132:sc= -1.52 USER MOD Set 2.5: A 92 ASN : amide:sc= -1.19 K(o=-1.4,f=-3.5!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -121:sc= -0.431 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.922 K(o=-0.92,f=0) USER MOD Single : A 93 GLN : amide:sc= 0 K(o=0,f=-0.9) 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 3.689 -1.572 -6.201 1.00 0.00 N ATOM 96 CA VAL A 59 3.378 -1.556 -4.776 1.00 0.00 C ATOM 97 C VAL A 59 1.906 -1.864 -4.531 1.00 0.00 C ATOM 98 O VAL A 59 1.042 -1.003 -4.705 1.00 0.00 O ATOM 99 CB VAL A 59 3.718 -0.193 -4.143 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.344 -0.181 -2.669 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.194 0.127 -4.330 1.00 0.00 C ATOM 0 HA VAL A 59 3.990 -2.328 -4.310 1.00 0.00 H new ATOM 0 HB VAL A 59 3.136 0.578 -4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.591 0.789 -2.239 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.274 -0.363 -2.564 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.898 -0.961 -2.147 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.417 1.093 -3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.797 -0.645 -3.853 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.427 0.163 -5.394 1.00 0.00 H new ATOM 111 N LEU A 60 1.625 -3.098 -4.126 1.00 0.00 N ATOM 112 CA LEU A 60 0.255 -3.522 -3.856 1.00 0.00 C ATOM 113 C LEU A 60 -0.231 -2.973 -2.518 1.00 0.00 C ATOM 114 O LEU A 60 0.225 -3.400 -1.457 1.00 0.00 O ATOM 115 CB LEU A 60 0.163 -5.048 -3.857 1.00 0.00 C ATOM 116 CG LEU A 60 0.070 -5.714 -5.231 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.261 -5.391 -5.891 1.00 0.00 C ATOM 118 CD2 LEU A 60 1.227 -5.274 -6.116 1.00 0.00 C ATOM 0 H LEU A 60 2.327 -3.822 -3.977 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.384 -3.125 -4.645 1.00 0.00 H new ATOM 0 HB2 LEU A 60 1.037 -5.445 -3.341 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.711 -5.340 -3.274 1.00 0.00 H new ATOM 0 HG LEU A 60 0.133 -6.794 -5.096 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.309 -5.873 -6.867 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.075 -5.756 -5.265 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.354 -4.312 -6.014 1.00 0.00 H new ATOM 0 HD21 LEU A 60 1.145 -5.758 -7.089 1.00 0.00 H new ATOM 0 HD22 LEU A 60 1.196 -4.192 -6.244 1.00 0.00 H new ATOM 0 HD23 LEU A 60 2.170 -5.557 -5.649 1.00 0.00 H new ATOM 130 N CYS A 61 -1.159 -2.024 -2.576 1.00 0.00 N ATOM 131 CA CYS A 61 -1.709 -1.417 -1.370 1.00 0.00 C ATOM 132 C CYS A 61 -1.806 -2.440 -0.242 1.00 0.00 C ATOM 133 O CYS A 61 -1.960 -3.636 -0.487 1.00 0.00 O ATOM 134 CB CYS A 61 -3.091 -0.825 -1.657 1.00 0.00 C ATOM 135 SG CYS A 61 -3.758 0.196 -0.303 1.00 0.00 S ATOM 0 H CYS A 61 -1.546 -1.658 -3.446 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.037 -0.618 -1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.034 -0.219 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.787 -1.638 -1.862 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.262 1.290 -0.792 1.00 0.00 H new ATOM 140 N SER A 62 -1.715 -1.959 0.994 1.00 0.00 N ATOM 141 CA SER A 62 -1.788 -2.832 2.160 1.00 0.00 C ATOM 142 C SER A 62 -3.153 -3.508 2.247 1.00 0.00 C ATOM 143 O SER A 62 -3.246 -4.732 2.345 1.00 0.00 O ATOM 144 CB SER A 62 -1.520 -2.034 3.438 1.00 0.00 C ATOM 145 OG SER A 62 -1.693 -2.841 4.589 1.00 0.00 O ATOM 0 H SER A 62 -1.591 -0.971 1.214 1.00 0.00 H new ATOM 0 HA SER A 62 -1.025 -3.603 2.054 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.505 -1.638 3.417 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.195 -1.179 3.485 1.00 0.00 H new ATOM 0 HG SER A 62 -1.514 -2.308 5.392 1.00 0.00 H new ATOM 151 N ARG A 63 -4.209 -2.703 2.210 1.00 0.00 N ATOM 152 CA ARG A 63 -5.570 -3.222 2.286 1.00 0.00 C ATOM 153 C ARG A 63 -5.797 -4.306 1.236 1.00 0.00 C ATOM 154 O ARG A 63 -5.842 -4.025 0.038 1.00 0.00 O ATOM 155 CB ARG A 63 -6.582 -2.091 2.095 1.00 0.00 C ATOM 156 CG ARG A 63 -7.991 -2.454 2.534 1.00 0.00 C ATOM 157 CD ARG A 63 -8.965 -1.315 2.278 1.00 0.00 C ATOM 158 NE ARG A 63 -10.116 -1.367 3.175 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.027 -1.228 4.494 1.00 0.00 C ATOM 160 NH1 ARG A 63 -8.847 -1.030 5.064 1.00 0.00 N ATOM 161 NH2 ARG A 63 -11.120 -1.288 5.243 1.00 0.00 N ATOM 0 H ARG A 63 -4.149 -1.688 2.128 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.710 -3.661 3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.249 -1.218 2.657 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.600 -1.805 1.043 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.322 -3.344 1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -7.990 -2.702 3.595 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.450 -0.363 2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -9.309 -1.357 1.244 1.00 0.00 H new ATOM 0 HE ARG A 63 -11.039 -1.518 2.767 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -8.005 -0.984 4.490 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -8.781 -0.924 6.076 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.029 -1.441 4.807 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -11.051 -1.181 6.255 1.00 0.00 H new ATOM 175 N THR A 64 -5.940 -5.546 1.694 1.00 0.00 N ATOM 176 CA THR A 64 -6.161 -6.671 0.795 1.00 0.00 C ATOM 177 C THR A 64 -7.291 -6.379 -0.185 1.00 0.00 C ATOM 178 O THR A 64 -7.169 -6.633 -1.384 1.00 0.00 O ATOM 179 CB THR A 64 -6.494 -7.957 1.576 1.00 0.00 C ATOM 180 OG1 THR A 64 -6.759 -9.029 0.664 1.00 0.00 O ATOM 181 CG2 THR A 64 -7.699 -7.744 2.480 1.00 0.00 C ATOM 0 H THR A 64 -5.907 -5.796 2.682 1.00 0.00 H new ATOM 0 HA THR A 64 -5.234 -6.820 0.242 1.00 0.00 H new ATOM 0 HB THR A 64 -5.635 -8.212 2.196 1.00 0.00 H new ATOM 0 HG1 THR A 64 -6.968 -9.843 1.168 1.00 0.00 H new ATOM 0 HG21 THR A 64 -7.915 -8.665 3.021 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.484 -6.947 3.192 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.563 -7.467 1.876 1.00 0.00 H new ATOM 189 N THR A 65 -8.392 -5.841 0.331 1.00 0.00 N ATOM 190 CA THR A 65 -9.545 -5.514 -0.499 1.00 0.00 C ATOM 191 C THR A 65 -9.179 -4.491 -1.568 1.00 0.00 C ATOM 192 O THR A 65 -9.678 -4.547 -2.693 1.00 0.00 O ATOM 193 CB THR A 65 -10.708 -4.963 0.347 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.359 -3.682 0.883 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.051 -5.917 1.481 1.00 0.00 C ATOM 0 H THR A 65 -8.509 -5.622 1.320 1.00 0.00 H new ATOM 0 HA THR A 65 -9.862 -6.440 -0.979 1.00 0.00 H new ATOM 0 HB THR A 65 -11.581 -4.861 -0.297 1.00 0.00 H new ATOM 0 HG1 THR A 65 -10.404 -3.713 1.861 1.00 0.00 H new ATOM 0 HG21 THR A 65 -11.875 -5.507 2.065 1.00 0.00 H new ATOM 0 HG22 THR A 65 -11.344 -6.882 1.068 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.180 -6.046 2.124 1.00 0.00 H new ATOM 203 N CYS A 66 -8.305 -3.555 -1.211 1.00 0.00 N ATOM 204 CA CYS A 66 -7.872 -2.519 -2.140 1.00 0.00 C ATOM 205 C CYS A 66 -6.839 -3.064 -3.121 1.00 0.00 C ATOM 206 O CYS A 66 -7.094 -3.152 -4.323 1.00 0.00 O ATOM 207 CB CYS A 66 -7.287 -1.331 -1.374 1.00 0.00 C ATOM 208 SG CYS A 66 -6.966 0.135 -2.408 1.00 0.00 S ATOM 0 H CYS A 66 -7.883 -3.493 -0.284 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.743 -2.186 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.974 -1.055 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.355 -1.640 -0.902 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.683 0.306 -2.532 1.00 0.00 H new ATOM 213 N ARG A 67 -5.672 -3.430 -2.601 1.00 0.00 N ATOM 214 CA ARG A 67 -4.600 -3.966 -3.430 1.00 0.00 C ATOM 215 C ARG A 67 -4.546 -3.253 -4.778 1.00 0.00 C ATOM 216 O ARG A 67 -4.375 -3.885 -5.820 1.00 0.00 O ATOM 217 CB ARG A 67 -4.794 -5.468 -3.644 1.00 0.00 C ATOM 218 CG ARG A 67 -4.550 -6.298 -2.394 1.00 0.00 C ATOM 219 CD ARG A 67 -3.068 -6.386 -2.064 1.00 0.00 C ATOM 220 NE ARG A 67 -2.392 -7.411 -2.855 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.370 -8.698 -2.527 1.00 0.00 C ATOM 222 NH1 ARG A 67 -2.985 -9.116 -1.429 1.00 0.00 N ATOM 223 NH2 ARG A 67 -1.733 -9.570 -3.298 1.00 0.00 N ATOM 0 H ARG A 67 -5.445 -3.365 -1.609 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.656 -3.798 -2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.810 -5.648 -3.997 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.119 -5.804 -4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.086 -5.857 -1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.952 -7.301 -2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.598 -5.419 -2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.945 -6.606 -1.004 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.910 -7.123 -3.706 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.476 -8.449 -0.834 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.967 -10.105 -1.179 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.259 -9.252 -4.144 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.717 -10.558 -3.045 1.00 0.00 H new ATOM 237 N ALA A 68 -4.694 -1.932 -4.749 1.00 0.00 N ATOM 238 CA ALA A 68 -4.661 -1.133 -5.967 1.00 0.00 C ATOM 239 C ALA A 68 -3.243 -0.668 -6.280 1.00 0.00 C ATOM 240 O ALA A 68 -2.745 0.286 -5.683 1.00 0.00 O ATOM 241 CB ALA A 68 -5.594 0.062 -5.840 1.00 0.00 C ATOM 0 H ALA A 68 -4.838 -1.393 -3.895 1.00 0.00 H new ATOM 0 HA ALA A 68 -5.001 -1.759 -6.792 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.559 0.650 -6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.613 -0.288 -5.672 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.280 0.681 -5.000 1.00 0.00 H new ATOM 247 N VAL A 69 -2.596 -1.349 -7.221 1.00 0.00 N ATOM 248 CA VAL A 69 -1.234 -1.005 -7.614 1.00 0.00 C ATOM 249 C VAL A 69 -0.999 0.498 -7.523 1.00 0.00 C ATOM 250 O VAL A 69 -1.662 1.284 -8.201 1.00 0.00 O ATOM 251 CB VAL A 69 -0.929 -1.476 -9.049 1.00 0.00 C ATOM 252 CG1 VAL A 69 -0.314 -2.867 -9.035 1.00 0.00 C ATOM 253 CG2 VAL A 69 -2.191 -1.450 -9.898 1.00 0.00 C ATOM 0 H VAL A 69 -2.993 -2.142 -7.725 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.565 -1.516 -6.922 1.00 0.00 H new ATOM 0 HB VAL A 69 -0.207 -0.790 -9.492 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -0.105 -3.183 -10.057 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.614 -2.849 -8.464 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -1.010 -3.568 -8.573 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.957 -1.786 -10.908 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -2.938 -2.112 -9.460 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.584 -0.434 -9.935 1.00 0.00 H new ATOM 263 N LEU A 70 -0.050 0.893 -6.681 1.00 0.00 N ATOM 264 CA LEU A 70 0.274 2.304 -6.501 1.00 0.00 C ATOM 265 C LEU A 70 0.113 3.071 -7.809 1.00 0.00 C ATOM 266 O LEU A 70 0.476 2.580 -8.877 1.00 0.00 O ATOM 267 CB LEU A 70 1.705 2.456 -5.980 1.00 0.00 C ATOM 268 CG LEU A 70 2.251 3.883 -5.926 1.00 0.00 C ATOM 269 CD1 LEU A 70 1.792 4.582 -4.656 1.00 0.00 C ATOM 270 CD2 LEU A 70 3.770 3.876 -6.015 1.00 0.00 C ATOM 0 H LEU A 70 0.508 0.256 -6.112 1.00 0.00 H new ATOM 0 HA LEU A 70 -0.419 2.720 -5.770 1.00 0.00 H new ATOM 0 HB2 LEU A 70 1.752 2.032 -4.977 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.365 1.859 -6.610 1.00 0.00 H new ATOM 0 HG LEU A 70 1.860 4.435 -6.781 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.190 5.596 -4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.703 4.619 -4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.153 4.032 -3.787 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.142 4.900 -5.975 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.181 3.308 -5.180 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.077 3.415 -6.954 1.00 0.00 H new ATOM 282 N ASN A 71 -0.432 4.280 -7.717 1.00 0.00 N ATOM 283 CA ASN A 71 -0.640 5.116 -8.894 1.00 0.00 C ATOM 284 C ASN A 71 -0.071 6.515 -8.674 1.00 0.00 C ATOM 285 O ASN A 71 0.162 6.947 -7.545 1.00 0.00 O ATOM 286 CB ASN A 71 -2.131 5.206 -9.225 1.00 0.00 C ATOM 287 CG ASN A 71 -3.005 5.096 -7.990 1.00 0.00 C ATOM 288 OD1 ASN A 71 -3.479 6.101 -7.460 1.00 0.00 O ATOM 289 ND2 ASN A 71 -3.221 3.871 -7.525 1.00 0.00 N ATOM 0 H ASN A 71 -0.737 4.702 -6.840 1.00 0.00 H new ATOM 0 HA ASN A 71 -0.116 4.657 -9.732 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.333 6.153 -9.726 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.394 4.412 -9.925 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.800 3.735 -6.696 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.808 3.066 -7.996 1.00 0.00 H new ATOM 296 N PRO A 72 0.158 7.240 -9.779 1.00 0.00 N ATOM 297 CA PRO A 72 0.701 8.601 -9.734 1.00 0.00 C ATOM 298 C PRO A 72 -0.295 9.604 -9.162 1.00 0.00 C ATOM 299 O PRO A 72 -0.004 10.797 -9.065 1.00 0.00 O ATOM 300 CB PRO A 72 0.993 8.916 -11.203 1.00 0.00 C ATOM 301 CG PRO A 72 0.060 8.044 -11.970 1.00 0.00 C ATOM 302 CD PRO A 72 -0.097 6.789 -11.157 1.00 0.00 C ATOM 0 HA PRO A 72 1.576 8.669 -9.087 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.822 9.970 -11.424 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.032 8.702 -11.455 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.901 8.536 -12.118 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.459 7.821 -12.959 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.095 6.364 -11.262 1.00 0.00 H new ATOM 0 HD3 PRO A 72 0.611 6.020 -11.465 1.00 0.00 H new ATOM 310 N LEU A 73 -1.471 9.114 -8.785 1.00 0.00 N ATOM 311 CA LEU A 73 -2.511 9.968 -8.223 1.00 0.00 C ATOM 312 C LEU A 73 -2.415 10.013 -6.701 1.00 0.00 C ATOM 313 O LEU A 73 -2.622 11.060 -6.086 1.00 0.00 O ATOM 314 CB LEU A 73 -3.894 9.466 -8.643 1.00 0.00 C ATOM 315 CG LEU A 73 -4.312 9.776 -10.081 1.00 0.00 C ATOM 316 CD1 LEU A 73 -5.292 8.730 -10.589 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.919 11.168 -10.171 1.00 0.00 C ATOM 0 H LEU A 73 -1.728 8.130 -8.858 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.365 10.977 -8.608 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.925 8.386 -8.502 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.635 9.897 -7.969 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.424 9.748 -10.712 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.578 8.967 -11.614 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.822 7.747 -10.562 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -6.179 8.725 -9.956 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -5.211 11.372 -11.201 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.797 11.224 -9.527 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -4.185 11.907 -9.849 1.00 0.00 H new ATOM 329 N CYS A 74 -2.098 8.871 -6.100 1.00 0.00 N ATOM 330 CA CYS A 74 -1.972 8.780 -4.649 1.00 0.00 C ATOM 331 C CYS A 74 -1.076 9.890 -4.110 1.00 0.00 C ATOM 332 O CYS A 74 -0.343 10.530 -4.865 1.00 0.00 O ATOM 333 CB CYS A 74 -1.410 7.415 -4.250 1.00 0.00 C ATOM 334 SG CYS A 74 -2.489 6.023 -4.663 1.00 0.00 S ATOM 0 H CYS A 74 -1.924 7.996 -6.594 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.965 8.897 -4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.447 7.273 -4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.224 7.410 -3.176 1.00 0.00 H new ATOM 0 HG CYS A 74 -3.221 6.332 -5.692 1.00 0.00 H new ATOM 340 N GLN A 75 -1.141 10.113 -2.802 1.00 0.00 N ATOM 341 CA GLN A 75 -0.336 11.148 -2.163 1.00 0.00 C ATOM 342 C GLN A 75 0.930 10.554 -1.554 1.00 0.00 C ATOM 343 O GLN A 75 0.896 9.972 -0.470 1.00 0.00 O ATOM 344 CB GLN A 75 -1.150 11.861 -1.082 1.00 0.00 C ATOM 345 CG GLN A 75 -2.375 12.583 -1.619 1.00 0.00 C ATOM 346 CD GLN A 75 -2.853 13.688 -0.698 1.00 0.00 C ATOM 347 OE1 GLN A 75 -3.749 13.485 0.121 1.00 0.00 O ATOM 348 NE2 GLN A 75 -2.254 14.867 -0.828 1.00 0.00 N ATOM 0 H GLN A 75 -1.742 9.592 -2.164 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.046 11.871 -2.926 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -1.466 11.131 -0.337 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.509 12.580 -0.572 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.143 13.005 -2.597 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.181 11.864 -1.765 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -1.515 14.990 -1.521 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.533 15.649 -0.235 1.00 0.00 H new ATOM 357 N VAL A 76 2.047 10.706 -2.259 1.00 0.00 N ATOM 358 CA VAL A 76 3.325 10.186 -1.788 1.00 0.00 C ATOM 359 C VAL A 76 4.029 11.194 -0.886 1.00 0.00 C ATOM 360 O VAL A 76 4.480 12.243 -1.345 1.00 0.00 O ATOM 361 CB VAL A 76 4.253 9.829 -2.964 1.00 0.00 C ATOM 362 CG1 VAL A 76 5.593 9.323 -2.452 1.00 0.00 C ATOM 363 CG2 VAL A 76 3.595 8.798 -3.868 1.00 0.00 C ATOM 0 H VAL A 76 2.092 11.185 -3.158 1.00 0.00 H new ATOM 0 HA VAL A 76 3.109 9.282 -1.218 1.00 0.00 H new ATOM 0 HB VAL A 76 4.432 10.731 -3.550 1.00 0.00 H new ATOM 0 HG11 VAL A 76 6.236 9.076 -3.297 1.00 0.00 H new ATOM 0 HG12 VAL A 76 6.068 10.097 -1.849 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.437 8.433 -1.842 1.00 0.00 H new ATOM 0 HG21 VAL A 76 4.265 8.558 -4.694 1.00 0.00 H new ATOM 0 HG22 VAL A 76 3.385 7.894 -3.296 1.00 0.00 H new ATOM 0 HG23 VAL A 76 2.663 9.202 -4.263 1.00 0.00 H new ATOM 373 N ASP A 77 4.121 10.867 0.398 1.00 0.00 N ATOM 374 CA ASP A 77 4.773 11.742 1.365 1.00 0.00 C ATOM 375 C ASP A 77 6.230 11.339 1.568 1.00 0.00 C ATOM 376 O ASP A 77 6.657 11.061 2.689 1.00 0.00 O ATOM 377 CB ASP A 77 4.029 11.705 2.701 1.00 0.00 C ATOM 378 CG ASP A 77 4.147 13.009 3.466 1.00 0.00 C ATOM 379 OD1 ASP A 77 5.236 13.619 3.434 1.00 0.00 O ATOM 380 OD2 ASP A 77 3.150 13.419 4.096 1.00 0.00 O ATOM 0 H ASP A 77 3.752 10.002 0.793 1.00 0.00 H new ATOM 0 HA ASP A 77 4.748 12.758 0.972 1.00 0.00 H new ATOM 0 HB2 ASP A 77 2.976 11.487 2.521 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.424 10.892 3.311 1.00 0.00 H new ATOM 385 N TYR A 78 6.987 11.307 0.478 1.00 0.00 N ATOM 386 CA TYR A 78 8.395 10.934 0.536 1.00 0.00 C ATOM 387 C TYR A 78 9.035 11.422 1.832 1.00 0.00 C ATOM 388 O TYR A 78 9.826 10.711 2.453 1.00 0.00 O ATOM 389 CB TYR A 78 9.147 11.510 -0.665 1.00 0.00 C ATOM 390 CG TYR A 78 8.919 10.742 -1.948 1.00 0.00 C ATOM 391 CD1 TYR A 78 9.046 9.359 -1.984 1.00 0.00 C ATOM 392 CD2 TYR A 78 8.574 11.399 -3.122 1.00 0.00 C ATOM 393 CE1 TYR A 78 8.839 8.653 -3.154 1.00 0.00 C ATOM 394 CE2 TYR A 78 8.364 10.702 -4.296 1.00 0.00 C ATOM 395 CZ TYR A 78 8.498 9.329 -4.307 1.00 0.00 C ATOM 396 OH TYR A 78 8.289 8.630 -5.473 1.00 0.00 O ATOM 0 H TYR A 78 6.649 11.535 -0.457 1.00 0.00 H new ATOM 0 HA TYR A 78 8.458 9.846 0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 78 8.841 12.546 -0.812 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.214 11.522 -0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 78 9.311 8.827 -1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 78 8.468 12.474 -3.117 1.00 0.00 H new ATOM 0 HE1 TYR A 78 8.944 7.578 -3.165 1.00 0.00 H new ATOM 0 HE2 TYR A 78 8.096 11.229 -5.200 1.00 0.00 H new ATOM 0 HH TYR A 78 8.055 9.254 -6.191 1.00 0.00 H new ATOM 406 N ARG A 79 8.687 12.640 2.234 1.00 0.00 N ATOM 407 CA ARG A 79 9.227 13.224 3.456 1.00 0.00 C ATOM 408 C ARG A 79 9.007 12.295 4.646 1.00 0.00 C ATOM 409 O ARG A 79 9.959 11.882 5.308 1.00 0.00 O ATOM 410 CB ARG A 79 8.576 14.582 3.728 1.00 0.00 C ATOM 411 CG ARG A 79 9.155 15.712 2.892 1.00 0.00 C ATOM 412 CD ARG A 79 8.152 16.841 2.712 1.00 0.00 C ATOM 413 NE ARG A 79 6.920 16.383 2.076 1.00 0.00 N ATOM 414 CZ ARG A 79 5.887 17.177 1.817 1.00 0.00 C ATOM 415 NH1 ARG A 79 5.937 18.462 2.139 1.00 0.00 N ATOM 416 NH2 ARG A 79 4.801 16.686 1.235 1.00 0.00 N ATOM 0 H ARG A 79 8.034 13.241 1.732 1.00 0.00 H new ATOM 0 HA ARG A 79 10.299 13.363 3.319 1.00 0.00 H new ATOM 0 HB2 ARG A 79 7.506 14.508 3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.692 14.826 4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 79 10.055 16.096 3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 79 9.452 15.329 1.916 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.918 17.276 3.684 1.00 0.00 H new ATOM 0 HD3 ARG A 79 8.600 17.631 2.108 1.00 0.00 H new ATOM 0 HE ARG A 79 6.849 15.399 1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 79 6.770 18.843 2.587 1.00 0.00 H new ATOM 0 HH12 ARG A 79 5.142 19.069 1.939 1.00 0.00 H new ATOM 0 HH21 ARG A 79 4.758 15.698 0.986 1.00 0.00 H new ATOM 0 HH22 ARG A 79 4.008 17.297 1.037 1.00 0.00 H new ATOM 430 N ALA A 80 7.746 11.972 4.913 1.00 0.00 N ATOM 431 CA ALA A 80 7.401 11.091 6.022 1.00 0.00 C ATOM 432 C ALA A 80 7.333 9.637 5.568 1.00 0.00 C ATOM 433 O ALA A 80 6.627 8.822 6.163 1.00 0.00 O ATOM 434 CB ALA A 80 6.078 11.516 6.641 1.00 0.00 C ATOM 0 H ALA A 80 6.946 12.307 4.376 1.00 0.00 H new ATOM 0 HA ALA A 80 8.185 11.172 6.775 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.832 10.850 7.468 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.161 12.538 7.011 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.291 11.465 5.888 1.00 0.00 H new ATOM 440 N LYS A 81 8.069 9.318 4.509 1.00 0.00 N ATOM 441 CA LYS A 81 8.093 7.961 3.974 1.00 0.00 C ATOM 442 C LYS A 81 6.729 7.295 4.121 1.00 0.00 C ATOM 443 O LYS A 81 6.634 6.132 4.515 1.00 0.00 O ATOM 444 CB LYS A 81 9.159 7.128 4.689 1.00 0.00 C ATOM 445 CG LYS A 81 10.573 7.644 4.483 1.00 0.00 C ATOM 446 CD LYS A 81 11.586 6.820 5.261 1.00 0.00 C ATOM 447 CE LYS A 81 12.853 7.615 5.541 1.00 0.00 C ATOM 448 NZ LYS A 81 12.725 8.448 6.769 1.00 0.00 N ATOM 0 H LYS A 81 8.657 9.981 4.004 1.00 0.00 H new ATOM 0 HA LYS A 81 8.337 8.019 2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 81 8.939 7.111 5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.102 6.099 4.335 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.820 7.618 3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.631 8.686 4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 81 11.145 6.493 6.202 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.836 5.921 4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 81 13.694 6.931 5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 81 13.075 8.257 4.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 13.608 8.974 6.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 11.939 9.119 6.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 12.538 7.834 7.587 1.00 0.00 H new ATOM 462 N LEU A 82 5.675 8.037 3.800 1.00 0.00 N ATOM 463 CA LEU A 82 4.316 7.517 3.894 1.00 0.00 C ATOM 464 C LEU A 82 3.532 7.805 2.618 1.00 0.00 C ATOM 465 O LEU A 82 3.478 8.945 2.155 1.00 0.00 O ATOM 466 CB LEU A 82 3.596 8.130 5.097 1.00 0.00 C ATOM 467 CG LEU A 82 3.823 7.435 6.440 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.353 8.320 7.585 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.107 6.093 6.474 1.00 0.00 C ATOM 0 H LEU A 82 5.736 9.001 3.472 1.00 0.00 H new ATOM 0 HA LEU A 82 4.376 6.437 4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 82 3.909 9.170 5.191 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.526 8.136 4.890 1.00 0.00 H new ATOM 0 HG LEU A 82 4.892 7.258 6.559 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.522 7.809 8.533 1.00 0.00 H new ATOM 0 HD12 LEU A 82 3.910 9.257 7.573 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.289 8.529 7.470 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.280 5.613 7.437 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.037 6.248 6.332 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.490 5.456 5.677 1.00 0.00 H new ATOM 481 N TRP A 83 2.926 6.766 2.055 1.00 0.00 N ATOM 482 CA TRP A 83 2.143 6.909 0.832 1.00 0.00 C ATOM 483 C TRP A 83 0.671 6.610 1.091 1.00 0.00 C ATOM 484 O TRP A 83 0.301 5.474 1.387 1.00 0.00 O ATOM 485 CB TRP A 83 2.683 5.977 -0.254 1.00 0.00 C ATOM 486 CG TRP A 83 2.315 4.540 -0.040 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.007 3.618 0.692 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.170 3.861 -0.566 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.360 2.406 0.654 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.230 2.529 -0.111 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.098 4.248 -1.375 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.260 1.586 -0.440 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.864 3.311 -1.700 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.778 1.993 -1.233 1.00 0.00 C ATOM 0 H TRP A 83 2.961 5.816 2.425 1.00 0.00 H new ATOM 0 HA TRP A 83 2.230 7.941 0.492 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.303 6.301 -1.223 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.769 6.065 -0.291 1.00 0.00 H new ATOM 0 HD1 TRP A 83 3.927 3.813 1.223 1.00 0.00 H new ATOM 0 HE1 TRP A 83 2.671 1.553 1.120 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.023 5.262 -1.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.325 0.569 -0.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.696 3.600 -2.325 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.546 1.284 -1.504 1.00 0.00 H new ATOM 505 N ALA A 84 -0.166 7.636 0.977 1.00 0.00 N ATOM 506 CA ALA A 84 -1.598 7.482 1.196 1.00 0.00 C ATOM 507 C ALA A 84 -2.310 7.077 -0.090 1.00 0.00 C ATOM 508 O ALA A 84 -2.084 7.664 -1.148 1.00 0.00 O ATOM 509 CB ALA A 84 -2.190 8.772 1.745 1.00 0.00 C ATOM 0 H ALA A 84 0.124 8.583 0.734 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.745 6.687 1.927 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.261 8.642 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.710 9.019 2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.024 9.580 1.033 1.00 0.00 H new ATOM 515 N CYS A 85 -3.170 6.068 0.008 1.00 0.00 N ATOM 516 CA CYS A 85 -3.915 5.583 -1.148 1.00 0.00 C ATOM 517 C CYS A 85 -4.934 6.619 -1.613 1.00 0.00 C ATOM 518 O CYS A 85 -5.439 7.409 -0.817 1.00 0.00 O ATOM 519 CB CYS A 85 -4.625 4.271 -0.809 1.00 0.00 C ATOM 520 SG CYS A 85 -5.035 3.250 -2.261 1.00 0.00 S ATOM 0 H CYS A 85 -3.368 5.571 0.876 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.206 5.407 -1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -3.992 3.691 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.543 4.497 -0.266 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.737 2.223 -1.885 1.00 0.00 H new ATOM 525 N ASN A 86 -5.230 6.609 -2.909 1.00 0.00 N ATOM 526 CA ASN A 86 -6.188 7.548 -3.481 1.00 0.00 C ATOM 527 C ASN A 86 -7.594 6.955 -3.486 1.00 0.00 C ATOM 528 O ASN A 86 -8.579 7.667 -3.688 1.00 0.00 O ATOM 529 CB ASN A 86 -5.776 7.924 -4.906 1.00 0.00 C ATOM 530 CG ASN A 86 -5.882 6.755 -5.866 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.268 5.709 -5.657 1.00 0.00 O ATOM 532 ND2 ASN A 86 -6.664 6.929 -6.925 1.00 0.00 N ATOM 0 H ASN A 86 -4.820 5.961 -3.582 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.193 8.445 -2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.406 8.740 -5.260 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -4.750 8.293 -4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -6.775 6.178 -7.606 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -7.154 7.814 -7.057 1.00 0.00 H new ATOM 539 N PHE A 87 -7.680 5.648 -3.262 1.00 0.00 N ATOM 540 CA PHE A 87 -8.965 4.959 -3.240 1.00 0.00 C ATOM 541 C PHE A 87 -9.405 4.672 -1.808 1.00 0.00 C ATOM 542 O PHE A 87 -10.296 5.334 -1.275 1.00 0.00 O ATOM 543 CB PHE A 87 -8.880 3.652 -4.031 1.00 0.00 C ATOM 544 CG PHE A 87 -8.980 3.844 -5.518 1.00 0.00 C ATOM 545 CD1 PHE A 87 -10.191 4.170 -6.108 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.864 3.699 -6.325 1.00 0.00 C ATOM 547 CE1 PHE A 87 -10.286 4.346 -7.475 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.952 3.874 -7.693 1.00 0.00 C ATOM 549 CZ PHE A 87 -9.165 4.199 -8.269 1.00 0.00 C ATOM 0 H PHE A 87 -6.875 5.045 -3.093 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.706 5.610 -3.705 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -7.937 3.157 -3.799 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -9.679 2.986 -3.704 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -11.070 4.288 -5.492 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.913 3.446 -5.880 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -11.236 4.598 -7.923 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -7.074 3.757 -8.311 1.00 0.00 H new ATOM 0 HZ PHE A 87 -9.237 4.338 -9.338 1.00 0.00 H new ATOM 559 N CYS A 88 -8.773 3.680 -1.189 1.00 0.00 N ATOM 560 CA CYS A 88 -9.098 3.302 0.181 1.00 0.00 C ATOM 561 C CYS A 88 -8.681 4.396 1.160 1.00 0.00 C ATOM 562 O CYS A 88 -9.203 4.481 2.272 1.00 0.00 O ATOM 563 CB CYS A 88 -8.409 1.986 0.546 1.00 0.00 C ATOM 564 SG CYS A 88 -6.621 2.144 0.856 1.00 0.00 S ATOM 0 H CYS A 88 -8.032 3.123 -1.615 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.178 3.170 0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -8.886 1.573 1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.565 1.270 -0.261 1.00 0.00 H new ATOM 0 HG CYS A 88 -5.984 1.218 0.203 1.00 0.00 H new ATOM 569 N TYR A 89 -7.739 5.231 0.738 1.00 0.00 N ATOM 570 CA TYR A 89 -7.250 6.319 1.578 1.00 0.00 C ATOM 571 C TYR A 89 -6.692 5.784 2.893 1.00 0.00 C ATOM 572 O TYR A 89 -7.098 6.214 3.972 1.00 0.00 O ATOM 573 CB TYR A 89 -8.373 7.320 1.856 1.00 0.00 C ATOM 574 CG TYR A 89 -8.462 8.430 0.834 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.459 9.386 0.729 1.00 0.00 C ATOM 576 CD2 TYR A 89 -9.549 8.523 -0.027 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.537 10.403 -0.204 1.00 0.00 C ATOM 578 CE2 TYR A 89 -9.634 9.535 -0.963 1.00 0.00 C ATOM 579 CZ TYR A 89 -8.626 10.473 -1.048 1.00 0.00 C ATOM 580 OH TYR A 89 -8.707 11.483 -1.978 1.00 0.00 O ATOM 0 H TYR A 89 -7.298 5.176 -0.180 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.446 6.824 1.043 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.324 6.788 1.885 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.222 7.758 2.843 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -6.604 9.334 1.387 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.341 7.791 0.037 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.749 11.139 -0.272 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -10.485 9.592 -1.625 1.00 0.00 H new ATOM 0 HH TYR A 89 -9.535 11.388 -2.493 1.00 0.00 H new ATOM 590 N GLN A 90 -5.759 4.842 2.793 1.00 0.00 N ATOM 591 CA GLN A 90 -5.146 4.248 3.974 1.00 0.00 C ATOM 592 C GLN A 90 -3.644 4.512 3.999 1.00 0.00 C ATOM 593 O GLN A 90 -2.927 4.164 3.061 1.00 0.00 O ATOM 594 CB GLN A 90 -5.410 2.741 4.009 1.00 0.00 C ATOM 595 CG GLN A 90 -4.564 1.998 5.030 1.00 0.00 C ATOM 596 CD GLN A 90 -5.087 2.151 6.444 1.00 0.00 C ATOM 597 OE1 GLN A 90 -5.900 1.351 6.907 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.623 3.183 7.140 1.00 0.00 N ATOM 0 H GLN A 90 -5.412 4.475 1.907 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.593 4.709 4.855 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.464 2.570 4.230 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.220 2.324 3.020 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.534 0.940 4.770 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.539 2.366 4.984 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -3.950 3.822 6.717 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.940 3.336 8.097 1.00 0.00 H new ATOM 607 N ARG A 91 -3.175 5.131 5.078 1.00 0.00 N ATOM 608 CA ARG A 91 -1.758 5.444 5.224 1.00 0.00 C ATOM 609 C ARG A 91 -0.945 4.179 5.478 1.00 0.00 C ATOM 610 O ARG A 91 -1.124 3.508 6.494 1.00 0.00 O ATOM 611 CB ARG A 91 -1.549 6.437 6.369 1.00 0.00 C ATOM 612 CG ARG A 91 -1.875 7.874 5.997 1.00 0.00 C ATOM 613 CD ARG A 91 -1.839 8.786 7.213 1.00 0.00 C ATOM 614 NE ARG A 91 -2.817 8.391 8.223 1.00 0.00 N ATOM 615 CZ ARG A 91 -3.253 9.201 9.181 1.00 0.00 C ATOM 616 NH1 ARG A 91 -2.800 10.445 9.258 1.00 0.00 N ATOM 617 NH2 ARG A 91 -4.144 8.768 10.064 1.00 0.00 N ATOM 0 H ARG A 91 -3.755 5.426 5.863 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.413 5.895 4.294 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.170 6.140 7.214 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.512 6.383 6.701 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.162 8.229 5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.863 7.917 5.538 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -0.840 8.769 7.649 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -2.033 9.812 6.902 1.00 0.00 H new ATOM 0 HE ARG A 91 -3.186 7.440 8.191 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -2.115 10.781 8.581 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -3.136 11.065 9.994 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -4.495 7.812 10.008 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -4.478 9.391 10.799 1.00 0.00 H new ATOM 631 N ASN A 92 -0.052 3.858 4.548 1.00 0.00 N ATOM 632 CA ASN A 92 0.788 2.672 4.671 1.00 0.00 C ATOM 633 C ASN A 92 2.266 3.045 4.617 1.00 0.00 C ATOM 634 O ASN A 92 2.618 4.186 4.319 1.00 0.00 O ATOM 635 CB ASN A 92 0.462 1.673 3.558 1.00 0.00 C ATOM 636 CG ASN A 92 -1.028 1.427 3.421 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.657 0.843 4.304 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.601 1.874 2.309 1.00 0.00 N ATOM 0 H ASN A 92 0.109 4.403 3.701 1.00 0.00 H new ATOM 0 HA ASN A 92 0.583 2.210 5.637 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.854 2.046 2.612 1.00 0.00 H new ATOM 0 HB3 ASN A 92 0.966 0.728 3.762 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.601 1.739 2.161 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -1.041 2.353 1.604 1.00 0.00 H new ATOM 645 N GLN A 93 3.126 2.074 4.907 1.00 0.00 N ATOM 646 CA GLN A 93 4.567 2.300 4.892 1.00 0.00 C ATOM 647 C GLN A 93 5.213 1.615 3.693 1.00 0.00 C ATOM 648 O GLN A 93 4.882 0.476 3.363 1.00 0.00 O ATOM 649 CB GLN A 93 5.198 1.789 6.188 1.00 0.00 C ATOM 650 CG GLN A 93 4.670 2.479 7.436 1.00 0.00 C ATOM 651 CD GLN A 93 5.343 1.990 8.703 1.00 0.00 C ATOM 652 OE1 GLN A 93 6.448 1.447 8.663 1.00 0.00 O ATOM 653 NE2 GLN A 93 4.679 2.179 9.837 1.00 0.00 N ATOM 0 H GLN A 93 2.850 1.124 5.155 1.00 0.00 H new ATOM 0 HA GLN A 93 4.740 3.373 4.811 1.00 0.00 H new ATOM 0 HB2 GLN A 93 5.018 0.717 6.272 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.278 1.928 6.136 1.00 0.00 H new ATOM 0 HG2 GLN A 93 4.819 3.555 7.342 1.00 0.00 H new ATOM 0 HG3 GLN A 93 3.596 2.311 7.512 1.00 0.00 H new ATOM 0 HE21 GLN A 93 3.766 2.633 9.824 1.00 0.00 H new ATOM 0 HE22 GLN A 93 5.082 1.870 10.722 1.00 0.00 H new ATOM 662 N PHE A 94 6.137 2.316 3.044 1.00 0.00 N ATOM 663 CA PHE A 94 6.829 1.775 1.880 1.00 0.00 C ATOM 664 C PHE A 94 7.446 0.416 2.197 1.00 0.00 C ATOM 665 O PHE A 94 7.865 0.143 3.322 1.00 0.00 O ATOM 666 CB PHE A 94 7.916 2.745 1.411 1.00 0.00 C ATOM 667 CG PHE A 94 7.373 4.032 0.858 1.00 0.00 C ATOM 668 CD1 PHE A 94 6.921 4.103 -0.450 1.00 0.00 C ATOM 669 CD2 PHE A 94 7.315 5.170 1.646 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.422 5.287 -0.961 1.00 0.00 C ATOM 671 CE2 PHE A 94 6.817 6.356 1.141 1.00 0.00 C ATOM 672 CZ PHE A 94 6.369 6.414 -0.164 1.00 0.00 C ATOM 0 H PHE A 94 6.424 3.260 3.304 1.00 0.00 H new ATOM 0 HA PHE A 94 6.098 1.645 1.082 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.578 2.969 2.248 1.00 0.00 H new ATOM 0 HB3 PHE A 94 8.522 2.258 0.647 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.959 3.224 -1.077 1.00 0.00 H new ATOM 0 HD2 PHE A 94 7.663 5.130 2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.074 5.331 -1.982 1.00 0.00 H new ATOM 0 HE2 PHE A 94 6.778 7.236 1.766 1.00 0.00 H new ATOM 0 HZ PHE A 94 5.978 7.339 -0.561 1.00 0.00 H new ATOM 682 N PRO A 95 7.504 -0.458 1.181 1.00 0.00 N ATOM 683 CA PRO A 95 8.068 -1.803 1.326 1.00 0.00 C ATOM 684 C PRO A 95 9.580 -1.780 1.521 1.00 0.00 C ATOM 685 O PRO A 95 10.240 -0.760 1.322 1.00 0.00 O ATOM 686 CB PRO A 95 7.710 -2.483 0.002 1.00 0.00 C ATOM 687 CG PRO A 95 7.565 -1.364 -0.971 1.00 0.00 C ATOM 688 CD PRO A 95 7.023 -0.201 -0.187 1.00 0.00 C ATOM 0 HA PRO A 95 7.676 -2.316 2.204 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.489 -3.179 -0.309 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.786 -3.055 0.088 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.524 -1.115 -1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.889 -1.637 -1.782 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.393 0.750 -0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.935 -0.160 -0.229 1.00 0.00 H new ATOM 696 N PRO A 96 10.144 -2.931 1.918 1.00 0.00 N ATOM 697 CA PRO A 96 11.585 -3.068 2.147 1.00 0.00 C ATOM 698 C PRO A 96 12.387 -3.009 0.851 1.00 0.00 C ATOM 699 O PRO A 96 13.365 -2.269 0.748 1.00 0.00 O ATOM 700 CB PRO A 96 11.712 -4.450 2.792 1.00 0.00 C ATOM 701 CG PRO A 96 10.518 -5.202 2.314 1.00 0.00 C ATOM 702 CD PRO A 96 9.418 -4.186 2.174 1.00 0.00 C ATOM 0 HA PRO A 96 11.978 -2.258 2.761 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.637 -4.943 2.492 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.726 -4.380 3.880 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.721 -5.692 1.361 1.00 0.00 H new ATOM 0 HG3 PRO A 96 10.240 -5.983 3.021 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.743 -4.434 1.355 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.812 -4.123 3.078 1.00 0.00 H new ATOM 710 N SER A 97 11.965 -3.793 -0.136 1.00 0.00 N ATOM 711 CA SER A 97 12.646 -3.832 -1.425 1.00 0.00 C ATOM 712 C SER A 97 12.003 -2.859 -2.409 1.00 0.00 C ATOM 713 O SER A 97 11.127 -3.235 -3.189 1.00 0.00 O ATOM 714 CB SER A 97 12.615 -5.250 -1.999 1.00 0.00 C ATOM 715 OG SER A 97 13.552 -6.086 -1.343 1.00 0.00 O ATOM 0 H SER A 97 11.155 -4.409 -0.068 1.00 0.00 H new ATOM 0 HA SER A 97 13.683 -3.533 -1.270 1.00 0.00 H new ATOM 0 HB2 SER A 97 11.614 -5.667 -1.892 1.00 0.00 H new ATOM 0 HB3 SER A 97 12.835 -5.219 -3.066 1.00 0.00 H new ATOM 0 HG SER A 97 13.512 -6.987 -1.727 1.00 0.00 H new ATOM 721 N TYR A 98 12.443 -1.606 -2.365 1.00 0.00 N ATOM 722 CA TYR A 98 11.910 -0.578 -3.250 1.00 0.00 C ATOM 723 C TYR A 98 13.002 -0.020 -4.158 1.00 0.00 C ATOM 724 O TYR A 98 13.035 1.176 -4.446 1.00 0.00 O ATOM 725 CB TYR A 98 11.284 0.554 -2.433 1.00 0.00 C ATOM 726 CG TYR A 98 12.289 1.564 -1.928 1.00 0.00 C ATOM 727 CD1 TYR A 98 13.258 1.205 -0.999 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.269 2.878 -2.379 1.00 0.00 C ATOM 729 CE1 TYR A 98 14.178 2.124 -0.535 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.186 3.804 -1.921 1.00 0.00 C ATOM 731 CZ TYR A 98 14.138 3.423 -0.999 1.00 0.00 C ATOM 732 OH TYR A 98 15.053 4.343 -0.539 1.00 0.00 O ATOM 0 H TYR A 98 13.167 -1.278 -1.726 1.00 0.00 H new ATOM 0 HA TYR A 98 11.142 -1.035 -3.874 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.543 1.067 -3.047 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.753 0.126 -1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 98 13.292 0.189 -0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.524 3.181 -3.100 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.925 1.828 0.187 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.157 4.821 -2.283 1.00 0.00 H new ATOM 0 HH TYR A 98 14.888 5.210 -0.966 1.00 0.00 H new