USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 62 CYS SG : rot -146:sc= -0.408 USER MOD Set 1.2: A 65 CYS SG : rot -110:sc= 0.716 USER MOD Set 1.3: A 78 HIS : no HD1:sc= -4.85! C(o=-5.1!,f=-14!) USER MOD Set 1.4: A 82 HIS : no HE2:sc= -0.537 K(o=-5.1,f=-8) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 162:sc= -0.0913 (180deg=-0.441) USER MOD Single : A 71 GLN :FLIP amide:sc= -0.239 F(o=-2!,f=-0.24) USER MOD Single : A 72 SER OG : rot 95:sc= 0.00238 USER MOD Single : A 73 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 74 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 81 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 7.408 -3.314 2.180 1.00 0.55 N ATOM 38 CA TYR A 60 6.161 -2.575 2.100 1.00 0.38 C ATOM 39 C TYR A 60 5.259 -3.126 1.004 1.00 0.31 C ATOM 40 O TYR A 60 5.314 -2.711 -0.154 1.00 0.36 O ATOM 41 CB TYR A 60 6.437 -1.089 1.898 1.00 0.57 C ATOM 42 CG TYR A 60 7.079 -0.460 3.110 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.321 -0.082 4.209 1.00 0.90 C ATOM 44 CD2 TYR A 60 8.443 -0.220 3.134 1.00 1.01 C ATOM 45 CE1 TYR A 60 6.911 0.515 5.308 1.00 1.14 C ATOM 46 CE2 TYR A 60 9.042 0.379 4.226 1.00 1.21 C ATOM 47 CZ TYR A 60 8.248 0.650 5.373 1.00 1.25 C ATOM 48 OH TYR A 60 8.864 1.346 6.401 1.00 1.48 O ATOM 0 HA TYR A 60 5.631 -2.698 3.044 1.00 0.38 H new ATOM 0 HB2 TYR A 60 7.088 -0.956 1.034 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.502 -0.574 1.675 1.00 0.57 H new ATOM 0 HD1 TYR A 60 5.255 -0.256 4.206 1.00 0.90 H new ATOM 0 HD2 TYR A 60 9.048 -0.505 2.286 1.00 1.01 H new ATOM 0 HE1 TYR A 60 6.295 0.875 6.119 1.00 1.14 H new ATOM 0 HE2 TYR A 60 10.091 0.636 4.208 1.00 1.21 H new ATOM 0 HH TYR A 60 9.835 1.330 6.271 1.00 1.48 H new ATOM 58 N VAL A 61 4.442 -4.084 1.392 1.00 0.28 N ATOM 59 CA VAL A 61 3.459 -4.674 0.514 1.00 0.24 C ATOM 60 C VAL A 61 2.067 -4.454 1.100 1.00 0.23 C ATOM 61 O VAL A 61 1.897 -4.468 2.321 1.00 0.32 O ATOM 62 CB VAL A 61 3.728 -6.188 0.340 1.00 0.31 C ATOM 63 CG1 VAL A 61 3.773 -6.886 1.686 1.00 0.91 C ATOM 64 CG2 VAL A 61 2.679 -6.827 -0.548 1.00 1.04 C ATOM 0 H VAL A 61 4.444 -4.476 2.334 1.00 0.28 H new ATOM 0 HA VAL A 61 3.523 -4.200 -0.465 1.00 0.24 H new ATOM 0 HB VAL A 61 4.700 -6.300 -0.141 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.963 -7.949 1.538 1.00 0.91 H new ATOM 0 HG12 VAL A 61 4.570 -6.456 2.293 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.818 -6.756 2.196 1.00 0.91 H new ATOM 0 HG21 VAL A 61 2.891 -7.891 -0.654 1.00 1.04 H new ATOM 0 HG22 VAL A 61 1.694 -6.696 -0.100 1.00 1.04 H new ATOM 0 HG23 VAL A 61 2.696 -6.354 -1.530 1.00 1.04 H new ATOM 74 N CYS A 62 1.084 -4.205 0.244 1.00 0.19 N ATOM 75 CA CYS A 62 -0.287 -4.077 0.706 1.00 0.24 C ATOM 76 C CYS A 62 -0.751 -5.388 1.308 1.00 0.27 C ATOM 77 O CYS A 62 -0.984 -6.364 0.594 1.00 0.26 O ATOM 78 CB CYS A 62 -1.236 -3.668 -0.423 1.00 0.23 C ATOM 79 SG CYS A 62 -2.975 -3.839 0.004 1.00 0.38 S ATOM 0 H CYS A 62 1.210 -4.089 -0.762 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.307 -3.291 1.461 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.037 -2.632 -0.696 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.025 -4.276 -1.303 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.651 -4.177 -1.054 1.00 0.38 H new ATOM 84 N GLU A 63 -0.878 -5.397 2.622 1.00 0.42 N ATOM 85 CA GLU A 63 -1.347 -6.562 3.356 1.00 0.54 C ATOM 86 C GLU A 63 -2.732 -6.998 2.882 1.00 0.46 C ATOM 87 O GLU A 63 -3.126 -8.147 3.057 1.00 0.50 O ATOM 88 CB GLU A 63 -1.394 -6.230 4.847 1.00 0.80 C ATOM 89 CG GLU A 63 -2.183 -4.965 5.153 1.00 1.71 C ATOM 90 CD GLU A 63 -2.236 -4.649 6.629 1.00 2.18 C ATOM 91 OE1 GLU A 63 -1.275 -4.043 7.146 1.00 2.53 O ATOM 92 OE2 GLU A 63 -3.248 -4.989 7.274 1.00 2.79 O ATOM 0 H GLU A 63 -0.659 -4.596 3.214 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.656 -7.385 3.175 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.838 -7.067 5.386 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -0.376 -6.115 5.220 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -1.734 -4.125 4.623 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -3.199 -5.075 4.773 1.00 1.71 H new ATOM 99 N ARG A 64 -3.460 -6.069 2.278 1.00 0.40 N ATOM 100 CA ARG A 64 -4.830 -6.309 1.890 1.00 0.39 C ATOM 101 C ARG A 64 -4.959 -6.969 0.513 1.00 0.32 C ATOM 102 O ARG A 64 -5.744 -7.901 0.362 1.00 0.45 O ATOM 103 CB ARG A 64 -5.610 -5.001 1.934 1.00 0.50 C ATOM 104 CG ARG A 64 -5.569 -4.331 3.295 1.00 0.63 C ATOM 105 CD ARG A 64 -6.729 -3.372 3.476 1.00 0.82 C ATOM 106 NE ARG A 64 -6.779 -2.814 4.827 1.00 1.53 N ATOM 107 CZ ARG A 64 -7.843 -2.201 5.340 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.967 -2.102 4.641 1.00 1.41 N ATOM 109 NH2 ARG A 64 -7.787 -1.697 6.566 1.00 2.77 N ATOM 0 H ARG A 64 -3.115 -5.137 2.048 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.250 -7.016 2.605 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.206 -4.318 1.187 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.648 -5.194 1.661 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.598 -5.090 4.077 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.628 -3.792 3.408 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.644 -2.561 2.753 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.664 -3.891 3.264 1.00 0.82 H new ATOM 0 HE ARG A 64 -5.948 -2.900 5.412 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -9.020 -2.498 3.702 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -9.777 -1.630 5.043 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -6.930 -1.780 7.113 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -8.601 -1.227 6.962 1.00 2.77 H new ATOM 123 N CYS A 65 -4.216 -6.515 -0.503 1.00 0.22 N ATOM 124 CA CYS A 65 -4.400 -7.112 -1.826 1.00 0.22 C ATOM 125 C CYS A 65 -3.079 -7.550 -2.467 1.00 0.19 C ATOM 126 O CYS A 65 -3.050 -7.969 -3.625 1.00 0.34 O ATOM 127 CB CYS A 65 -5.193 -6.181 -2.753 1.00 0.30 C ATOM 128 SG CYS A 65 -4.306 -4.719 -3.325 1.00 0.37 S ATOM 0 H CYS A 65 -3.517 -5.775 -0.442 1.00 0.22 H new ATOM 0 HA CYS A 65 -4.986 -8.019 -1.679 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.517 -6.752 -3.623 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.094 -5.858 -2.231 1.00 0.30 H new ATOM 0 HG CYS A 65 -4.808 -3.659 -2.763 1.00 0.37 H new ATOM 133 N GLY A 66 -1.992 -7.457 -1.715 1.00 0.14 N ATOM 134 CA GLY A 66 -0.735 -8.045 -2.149 1.00 0.19 C ATOM 135 C GLY A 66 0.125 -7.137 -3.015 1.00 0.22 C ATOM 136 O GLY A 66 1.257 -7.489 -3.338 1.00 0.43 O ATOM 0 H GLY A 66 -1.955 -6.985 -0.811 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.162 -8.334 -1.268 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -0.949 -8.958 -2.704 1.00 0.19 H new ATOM 140 N LYS A 67 -0.389 -5.979 -3.400 1.00 0.18 N ATOM 141 CA LYS A 67 0.367 -5.073 -4.260 1.00 0.22 C ATOM 142 C LYS A 67 1.381 -4.250 -3.464 1.00 0.21 C ATOM 143 O LYS A 67 1.030 -3.544 -2.517 1.00 0.28 O ATOM 144 CB LYS A 67 -0.600 -4.180 -5.022 1.00 0.30 C ATOM 145 CG LYS A 67 -1.546 -4.976 -5.903 1.00 0.42 C ATOM 146 CD LYS A 67 -2.679 -4.127 -6.435 1.00 1.31 C ATOM 147 CE LYS A 67 -2.182 -3.063 -7.400 1.00 1.76 C ATOM 148 NZ LYS A 67 -1.404 -3.646 -8.522 1.00 2.07 N ATOM 0 H LYS A 67 -1.316 -5.644 -3.136 1.00 0.18 H new ATOM 0 HA LYS A 67 0.942 -5.664 -4.973 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.179 -3.587 -4.314 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.036 -3.480 -5.638 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.990 -5.402 -6.738 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.955 -5.810 -5.333 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.405 -4.765 -6.939 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -3.197 -3.650 -5.603 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -3.033 -2.510 -7.798 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -1.560 -2.348 -6.861 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -1.346 -2.957 -9.299 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -0.445 -3.880 -8.195 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -1.875 -4.510 -8.859 1.00 2.07 H new ATOM 162 N ARG A 68 2.645 -4.373 -3.853 1.00 0.30 N ATOM 163 CA ARG A 68 3.757 -3.742 -3.163 1.00 0.34 C ATOM 164 C ARG A 68 3.945 -2.274 -3.521 1.00 0.26 C ATOM 165 O ARG A 68 3.491 -1.801 -4.566 1.00 0.31 O ATOM 166 CB ARG A 68 5.024 -4.506 -3.506 1.00 0.56 C ATOM 167 CG ARG A 68 5.007 -5.919 -2.984 1.00 0.83 C ATOM 168 CD ARG A 68 6.085 -6.778 -3.622 1.00 0.81 C ATOM 169 NE ARG A 68 5.780 -7.074 -5.024 1.00 1.47 N ATOM 170 CZ ARG A 68 5.837 -8.295 -5.559 1.00 2.02 C ATOM 171 NH1 ARG A 68 6.218 -9.333 -4.823 1.00 2.22 N ATOM 172 NH2 ARG A 68 5.497 -8.476 -6.828 1.00 2.91 N ATOM 0 H ARG A 68 2.927 -4.921 -4.666 1.00 0.30 H new ATOM 0 HA ARG A 68 3.538 -3.772 -2.096 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.151 -4.524 -4.588 1.00 0.56 H new ATOM 0 HB3 ARG A 68 5.884 -3.980 -3.092 1.00 0.56 H new ATOM 0 HG2 ARG A 68 5.146 -5.907 -1.903 1.00 0.83 H new ATOM 0 HG3 ARG A 68 4.030 -6.363 -3.175 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.045 -6.265 -3.558 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.184 -7.710 -3.066 1.00 0.81 H new ATOM 0 HE ARG A 68 5.507 -6.299 -5.628 1.00 1.47 H new ATOM 0 HH11 ARG A 68 6.469 -9.199 -3.843 1.00 2.22 H new ATOM 0 HH12 ARG A 68 6.260 -10.264 -5.237 1.00 2.22 H new ATOM 0 HH21 ARG A 68 5.193 -7.683 -7.393 1.00 2.91 H new ATOM 0 HH22 ARG A 68 5.540 -9.408 -7.239 1.00 2.91 H new ATOM 186 N PHE A 69 4.653 -1.585 -2.635 1.00 0.24 N ATOM 187 CA PHE A 69 5.016 -0.185 -2.798 1.00 0.23 C ATOM 188 C PHE A 69 6.357 0.072 -2.154 1.00 0.26 C ATOM 189 O PHE A 69 6.715 -0.525 -1.144 1.00 0.46 O ATOM 190 CB PHE A 69 3.962 0.746 -2.200 1.00 0.29 C ATOM 191 CG PHE A 69 2.905 1.144 -3.186 1.00 0.32 C ATOM 192 CD1 PHE A 69 1.757 0.383 -3.321 1.00 0.40 C ATOM 193 CD2 PHE A 69 3.049 2.280 -3.961 1.00 0.43 C ATOM 194 CE1 PHE A 69 0.770 0.749 -4.214 1.00 0.48 C ATOM 195 CE2 PHE A 69 2.066 2.652 -4.852 1.00 0.53 C ATOM 196 CZ PHE A 69 0.973 1.875 -5.037 1.00 0.52 C ATOM 0 H PHE A 69 4.997 -1.993 -1.766 1.00 0.24 H new ATOM 0 HA PHE A 69 5.074 0.025 -3.866 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.491 0.254 -1.349 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.451 1.642 -1.819 1.00 0.29 H new ATOM 0 HD1 PHE A 69 1.632 -0.507 -2.721 1.00 0.40 H new ATOM 0 HD2 PHE A 69 3.941 2.882 -3.867 1.00 0.43 H new ATOM 0 HE1 PHE A 69 -0.146 0.180 -4.281 1.00 0.48 H new ATOM 0 HE2 PHE A 69 2.168 3.572 -5.408 1.00 0.53 H new ATOM 0 HZ PHE A 69 0.260 2.117 -5.811 1.00 0.52 H new ATOM 206 N VAL A 70 7.100 0.945 -2.785 1.00 0.25 N ATOM 207 CA VAL A 70 8.427 1.286 -2.365 1.00 0.31 C ATOM 208 C VAL A 70 8.385 2.203 -1.149 1.00 0.27 C ATOM 209 O VAL A 70 9.254 2.138 -0.276 1.00 0.33 O ATOM 210 CB VAL A 70 9.165 1.969 -3.533 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.454 2.597 -3.072 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.426 0.973 -4.654 1.00 0.71 C ATOM 0 H VAL A 70 6.791 1.445 -3.619 1.00 0.25 H new ATOM 0 HA VAL A 70 8.961 0.379 -2.081 1.00 0.31 H new ATOM 0 HB VAL A 70 8.524 2.764 -3.915 1.00 0.42 H new ATOM 0 HG11 VAL A 70 10.951 3.071 -3.919 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.241 3.347 -2.310 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.104 1.829 -2.653 1.00 0.55 H new ATOM 0 HG21 VAL A 70 9.948 1.472 -5.470 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.040 0.155 -4.278 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.478 0.578 -5.018 1.00 0.71 H new ATOM 222 N GLN A 71 7.363 3.047 -1.086 1.00 0.22 N ATOM 223 CA GLN A 71 7.248 4.014 -0.040 1.00 0.22 C ATOM 224 C GLN A 71 6.123 3.656 0.915 1.00 0.21 C ATOM 225 O GLN A 71 5.060 3.197 0.500 1.00 0.20 O ATOM 226 CB GLN A 71 6.993 5.362 -0.678 1.00 0.29 C ATOM 227 CG GLN A 71 8.095 5.782 -1.631 1.00 0.48 C ATOM 228 CD GLN A 71 8.284 7.286 -1.700 1.00 1.22 C ATOM 229 OE1 GLN A 71 8.024 7.972 -0.599 1.00 1.90 O flip ATOM 230 NE2 GLN A 71 8.677 7.823 -2.733 1.00 1.98 N flip ATOM 0 H GLN A 71 6.601 3.068 -1.764 1.00 0.22 H new ATOM 0 HA GLN A 71 8.169 4.038 0.543 1.00 0.22 H new ATOM 0 HB2 GLN A 71 6.046 5.330 -1.217 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.889 6.114 0.104 1.00 0.29 H new ATOM 0 HG2 GLN A 71 9.031 5.318 -1.320 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.868 5.405 -2.628 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.866 7.258 -3.561 1.00 1.98 H new ATOM 0 HE22 GLN A 71 8.814 8.833 -2.762 1.00 1.98 H new ATOM 239 N SER A 72 6.377 3.887 2.196 1.00 0.28 N ATOM 240 CA SER A 72 5.411 3.614 3.249 1.00 0.34 C ATOM 241 C SER A 72 4.199 4.519 3.089 1.00 0.28 C ATOM 242 O SER A 72 3.060 4.111 3.328 1.00 0.33 O ATOM 243 CB SER A 72 6.061 3.845 4.615 1.00 0.46 C ATOM 244 OG SER A 72 5.171 3.545 5.676 1.00 1.52 O ATOM 0 H SER A 72 7.260 4.270 2.534 1.00 0.28 H new ATOM 0 HA SER A 72 5.086 2.576 3.178 1.00 0.34 H new ATOM 0 HB2 SER A 72 6.954 3.226 4.703 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.384 4.883 4.693 1.00 0.46 H new ATOM 0 HG SER A 72 5.320 2.625 5.978 1.00 1.52 H new ATOM 250 N SER A 73 4.457 5.748 2.666 1.00 0.25 N ATOM 251 CA SER A 73 3.404 6.707 2.414 1.00 0.29 C ATOM 252 C SER A 73 2.492 6.215 1.296 1.00 0.24 C ATOM 253 O SER A 73 1.273 6.195 1.447 1.00 0.24 O ATOM 254 CB SER A 73 4.028 8.049 2.045 1.00 0.39 C ATOM 255 OG SER A 73 5.091 7.866 1.123 1.00 1.39 O ATOM 0 H SER A 73 5.397 6.102 2.490 1.00 0.25 H new ATOM 0 HA SER A 73 2.799 6.826 3.313 1.00 0.29 H new ATOM 0 HB2 SER A 73 3.271 8.702 1.611 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.399 8.544 2.943 1.00 0.39 H new ATOM 0 HG SER A 73 5.480 8.736 0.895 1.00 1.39 H new ATOM 261 N GLN A 74 3.101 5.758 0.202 1.00 0.21 N ATOM 262 CA GLN A 74 2.358 5.325 -0.971 1.00 0.22 C ATOM 263 C GLN A 74 1.679 3.999 -0.689 1.00 0.17 C ATOM 264 O GLN A 74 0.657 3.673 -1.282 1.00 0.16 O ATOM 265 CB GLN A 74 3.288 5.194 -2.175 1.00 0.26 C ATOM 266 CG GLN A 74 3.942 6.503 -2.575 1.00 0.95 C ATOM 267 CD GLN A 74 4.895 6.342 -3.743 1.00 1.40 C ATOM 268 OE1 GLN A 74 5.501 5.286 -3.922 1.00 2.23 O ATOM 269 NE2 GLN A 74 5.030 7.386 -4.544 1.00 1.85 N ATOM 0 H GLN A 74 4.114 5.680 0.108 1.00 0.21 H new ATOM 0 HA GLN A 74 1.599 6.073 -1.201 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.064 4.463 -1.948 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.722 4.805 -3.022 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.170 7.226 -2.837 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.484 6.911 -1.722 1.00 0.95 H new ATOM 0 HE21 GLN A 74 4.508 8.242 -4.358 1.00 1.85 H new ATOM 0 HE22 GLN A 74 5.656 7.335 -5.348 1.00 1.85 H new ATOM 278 N LEU A 75 2.264 3.243 0.223 1.00 0.19 N ATOM 279 CA LEU A 75 1.674 2.006 0.688 1.00 0.22 C ATOM 280 C LEU A 75 0.348 2.275 1.361 1.00 0.18 C ATOM 281 O LEU A 75 -0.683 1.745 0.957 1.00 0.20 O ATOM 282 CB LEU A 75 2.629 1.308 1.663 1.00 0.36 C ATOM 283 CG LEU A 75 1.997 0.209 2.508 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.490 -0.890 1.612 1.00 0.54 C ATOM 285 CD2 LEU A 75 2.989 -0.337 3.517 1.00 1.87 C ATOM 0 H LEU A 75 3.158 3.470 0.659 1.00 0.19 H new ATOM 0 HA LEU A 75 1.501 1.355 -0.169 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.455 0.879 1.095 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.056 2.058 2.329 1.00 0.36 H new ATOM 0 HG LEU A 75 1.159 0.631 3.062 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.038 -1.675 2.219 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.744 -0.486 0.927 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.320 -1.305 1.040 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.513 -1.120 4.108 1.00 1.87 H new ATOM 0 HD22 LEU A 75 3.851 -0.750 2.993 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.317 0.467 4.177 1.00 1.87 H new ATOM 297 N ALA A 76 0.374 3.091 2.388 1.00 0.21 N ATOM 298 CA ALA A 76 -0.851 3.470 3.063 1.00 0.23 C ATOM 299 C ALA A 76 -1.713 4.330 2.151 1.00 0.15 C ATOM 300 O ALA A 76 -2.925 4.364 2.311 1.00 0.19 O ATOM 301 CB ALA A 76 -0.555 4.187 4.370 1.00 0.34 C ATOM 0 H ALA A 76 1.222 3.505 2.775 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.405 2.563 3.303 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -1.492 4.460 4.856 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.015 3.528 5.025 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.025 5.088 4.168 1.00 0.34 H new ATOM 307 N ASN A 77 -1.094 5.013 1.190 1.00 0.14 N ATOM 308 CA ASN A 77 -1.861 5.702 0.153 1.00 0.16 C ATOM 309 C ASN A 77 -2.681 4.674 -0.610 1.00 0.15 C ATOM 310 O ASN A 77 -3.871 4.865 -0.872 1.00 0.21 O ATOM 311 CB ASN A 77 -0.935 6.461 -0.806 1.00 0.23 C ATOM 312 CG ASN A 77 -1.677 7.098 -1.966 1.00 0.57 C ATOM 313 OD1 ASN A 77 -1.826 6.496 -3.033 1.00 1.32 O ATOM 314 ND2 ASN A 77 -2.146 8.319 -1.770 1.00 1.33 N ATOM 0 H ASN A 77 -0.081 5.104 1.107 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.520 6.433 0.621 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.404 7.235 -0.253 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.183 5.775 -1.196 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.652 8.797 -2.516 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -2.002 8.783 -0.873 1.00 1.33 H new ATOM 321 N HIS A 78 -2.032 3.558 -0.917 1.00 0.13 N ATOM 322 CA HIS A 78 -2.674 2.431 -1.561 1.00 0.15 C ATOM 323 C HIS A 78 -3.783 1.861 -0.669 1.00 0.15 C ATOM 324 O HIS A 78 -4.877 1.535 -1.138 1.00 0.22 O ATOM 325 CB HIS A 78 -1.599 1.382 -1.842 1.00 0.20 C ATOM 326 CG HIS A 78 -2.090 0.091 -2.378 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.143 -0.218 -3.715 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.489 -1.006 -1.715 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.559 -1.480 -3.824 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.785 -2.010 -2.628 1.00 0.38 N ATOM 0 H HIS A 78 -1.041 3.414 -0.723 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.143 2.741 -2.495 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.884 1.801 -2.550 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.055 1.188 -0.917 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.567 -1.094 -0.641 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.694 -2.001 -4.760 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -3.108 -2.955 -2.423 1.00 0.38 H new ATOM 338 N ILE A 79 -3.489 1.755 0.622 1.00 0.18 N ATOM 339 CA ILE A 79 -4.434 1.221 1.588 1.00 0.26 C ATOM 340 C ILE A 79 -5.629 2.159 1.759 1.00 0.27 C ATOM 341 O ILE A 79 -6.765 1.710 1.883 1.00 0.34 O ATOM 342 CB ILE A 79 -3.770 1.013 2.964 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.497 0.185 2.820 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.733 0.331 3.917 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.728 -1.170 2.205 1.00 0.70 C ATOM 0 H ILE A 79 -2.594 2.035 1.024 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.774 0.260 1.202 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.507 1.989 3.372 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -1.782 0.736 2.209 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.043 0.057 3.803 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.250 0.191 4.884 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.621 0.950 4.041 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.021 -0.639 3.511 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.780 -1.703 2.133 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -3.418 -1.739 2.827 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -3.153 -1.050 1.208 1.00 0.70 H new ATOM 357 N ARG A 80 -5.362 3.460 1.755 1.00 0.28 N ATOM 358 CA ARG A 80 -6.390 4.466 1.916 1.00 0.38 C ATOM 359 C ARG A 80 -7.497 4.345 0.871 1.00 0.43 C ATOM 360 O ARG A 80 -8.629 4.755 1.115 1.00 0.58 O ATOM 361 CB ARG A 80 -5.742 5.838 1.838 1.00 0.47 C ATOM 362 CG ARG A 80 -5.064 6.269 3.129 1.00 0.74 C ATOM 363 CD ARG A 80 -6.070 6.503 4.244 1.00 1.32 C ATOM 364 NE ARG A 80 -6.955 7.632 3.959 1.00 2.27 N ATOM 365 CZ ARG A 80 -8.282 7.534 3.874 1.00 3.19 C ATOM 366 NH1 ARG A 80 -8.875 6.361 4.062 1.00 3.47 N ATOM 367 NH2 ARG A 80 -9.018 8.606 3.609 1.00 4.21 N ATOM 0 H ARG A 80 -4.423 3.841 1.639 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.862 4.318 2.887 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -5.006 5.837 1.034 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.501 6.574 1.574 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.351 5.505 3.438 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.496 7.183 2.954 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -6.667 5.602 4.388 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -5.539 6.686 5.178 1.00 1.32 H new ATOM 0 HE ARG A 80 -6.532 8.549 3.817 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -8.315 5.534 4.272 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -9.890 6.287 3.997 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -8.569 9.511 3.469 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -10.033 8.525 3.545 1.00 4.21 H new ATOM 381 N HIS A 81 -7.175 3.775 -0.284 1.00 0.41 N ATOM 382 CA HIS A 81 -8.161 3.626 -1.351 1.00 0.53 C ATOM 383 C HIS A 81 -8.948 2.324 -1.179 1.00 0.51 C ATOM 384 O HIS A 81 -9.839 2.013 -1.965 1.00 0.64 O ATOM 385 CB HIS A 81 -7.470 3.671 -2.720 1.00 0.65 C ATOM 386 CG HIS A 81 -8.418 3.786 -3.878 1.00 1.29 C ATOM 387 ND1 HIS A 81 -8.289 3.047 -5.034 1.00 2.21 N ATOM 388 CD2 HIS A 81 -9.507 4.570 -4.054 1.00 1.98 C ATOM 389 CE1 HIS A 81 -9.257 3.372 -5.871 1.00 2.90 C ATOM 390 NE2 HIS A 81 -10.008 4.292 -5.300 1.00 2.72 N ATOM 0 H HIS A 81 -6.248 3.411 -0.506 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.866 4.455 -1.294 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.782 4.517 -2.741 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -6.870 2.769 -2.843 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -9.907 5.281 -3.346 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -9.408 2.955 -6.856 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -10.830 4.728 -5.718 1.00 2.72 H new ATOM 399 N HIS A 82 -8.606 1.567 -0.146 1.00 0.45 N ATOM 400 CA HIS A 82 -9.315 0.331 0.171 1.00 0.51 C ATOM 401 C HIS A 82 -10.539 0.612 1.021 1.00 0.76 C ATOM 402 O HIS A 82 -11.596 0.002 0.848 1.00 0.92 O ATOM 403 CB HIS A 82 -8.400 -0.639 0.923 1.00 0.46 C ATOM 404 CG HIS A 82 -7.661 -1.608 0.064 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.231 -2.357 -0.950 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.367 -1.984 0.127 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.273 -3.154 -1.455 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.133 -2.958 -0.827 1.00 0.61 N ATOM 0 H HIS A 82 -7.839 1.786 0.490 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.627 -0.119 -0.772 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.676 -0.060 1.496 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -9.001 -1.198 1.640 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -9.202 -2.313 -1.259 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.632 -1.588 0.812 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.419 -3.856 -2.262 1.00 0.51 H new