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 -138:sc= -1.41! USER MOD Set 1.2: A 65 CYS SG : rot 180:sc= 0.894 USER MOD Set 1.3: A 78 HIS : no HD1:sc= -3.51! C(o=-3.9!,f=-9.5!) USER MOD Set 1.4: A 82 HIS : no HD1:sc= 0.148 K(o=-3.9,f=-6.9) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -142:sc= -0.1 (180deg=-0.493) USER MOD Single : A 71 GLN :FLIP amide:sc= -0.232 F(o=-2.2!,f=-0.23) USER MOD Single : A 72 SER OG : rot -92:sc= 0.312 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.69) USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 81 HIS : no HE2:sc= -3.22! C(o=-3.2!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 7.157 -2.358 2.317 1.00 0.55 N ATOM 38 CA TYR A 60 5.740 -2.177 2.561 1.00 0.38 C ATOM 39 C TYR A 60 4.906 -2.839 1.479 1.00 0.31 C ATOM 40 O TYR A 60 4.852 -2.374 0.340 1.00 0.36 O ATOM 41 CB TYR A 60 5.409 -0.689 2.665 1.00 0.57 C ATOM 42 CG TYR A 60 5.466 -0.167 4.081 1.00 0.78 C ATOM 43 CD1 TYR A 60 6.642 -0.227 4.818 1.00 1.01 C ATOM 44 CD2 TYR A 60 4.341 0.382 4.682 1.00 0.90 C ATOM 45 CE1 TYR A 60 6.691 0.240 6.115 1.00 1.21 C ATOM 46 CE2 TYR A 60 4.385 0.855 5.979 1.00 1.14 C ATOM 47 CZ TYR A 60 5.562 0.782 6.690 1.00 1.25 C ATOM 48 OH TYR A 60 5.608 1.247 7.984 1.00 1.48 O ATOM 0 HA TYR A 60 5.493 -2.658 3.508 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.107 -0.124 2.047 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.412 -0.515 2.260 1.00 0.57 H new ATOM 0 HD1 TYR A 60 7.531 -0.645 4.369 1.00 1.01 H new ATOM 0 HD2 TYR A 60 3.417 0.440 4.126 1.00 0.90 H new ATOM 0 HE1 TYR A 60 7.611 0.181 6.678 1.00 1.21 H new ATOM 0 HE2 TYR A 60 3.502 1.280 6.433 1.00 1.14 H new ATOM 0 HH TYR A 60 4.729 1.598 8.237 1.00 1.48 H new ATOM 58 N VAL A 61 4.275 -3.943 1.846 1.00 0.28 N ATOM 59 CA VAL A 61 3.395 -4.662 0.953 1.00 0.24 C ATOM 60 C VAL A 61 1.970 -4.594 1.458 1.00 0.23 C ATOM 61 O VAL A 61 1.717 -4.737 2.653 1.00 0.32 O ATOM 62 CB VAL A 61 3.803 -6.145 0.829 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.900 -6.879 -0.153 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.251 -6.262 0.408 1.00 1.04 C ATOM 0 H VAL A 61 4.362 -4.362 2.772 1.00 0.28 H new ATOM 0 HA VAL A 61 3.472 -4.191 -0.027 1.00 0.24 H new ATOM 0 HB VAL A 61 3.687 -6.611 1.807 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.209 -7.922 -0.222 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.868 -6.828 0.194 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.976 -6.413 -1.135 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.522 -7.315 0.325 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.390 -5.775 -0.557 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.886 -5.781 1.152 1.00 1.04 H new ATOM 74 N CYS A 62 1.044 -4.362 0.551 1.00 0.19 N ATOM 75 CA CYS A 62 -0.358 -4.454 0.891 1.00 0.24 C ATOM 76 C CYS A 62 -0.716 -5.915 1.050 1.00 0.27 C ATOM 77 O CYS A 62 -0.934 -6.604 0.068 1.00 0.26 O ATOM 78 CB CYS A 62 -1.254 -3.829 -0.186 1.00 0.23 C ATOM 79 SG CYS A 62 -3.001 -4.168 0.044 1.00 0.38 S ATOM 0 H CYS A 62 1.235 -4.111 -0.419 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.524 -3.903 1.817 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -1.100 -2.750 -0.193 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -0.946 -4.201 -1.163 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.545 -4.439 -1.105 1.00 0.38 H new ATOM 84 N GLU A 63 -0.759 -6.394 2.276 1.00 0.42 N ATOM 85 CA GLU A 63 -1.166 -7.767 2.524 1.00 0.54 C ATOM 86 C GLU A 63 -2.630 -7.937 2.151 1.00 0.46 C ATOM 87 O GLU A 63 -3.109 -9.049 1.945 1.00 0.50 O ATOM 88 CB GLU A 63 -0.955 -8.138 3.989 1.00 0.80 C ATOM 89 CG GLU A 63 0.485 -8.016 4.451 1.00 1.71 C ATOM 90 CD GLU A 63 0.656 -8.413 5.901 1.00 2.18 C ATOM 91 OE1 GLU A 63 0.326 -7.600 6.790 1.00 2.79 O ATOM 92 OE2 GLU A 63 1.123 -9.541 6.157 1.00 2.53 O ATOM 0 H GLU A 63 -0.520 -5.861 3.112 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.554 -8.430 1.912 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -1.581 -7.498 4.610 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -1.292 -9.163 4.147 1.00 0.80 H new ATOM 0 HG2 GLU A 63 1.120 -8.645 3.827 1.00 1.71 H new ATOM 0 HG3 GLU A 63 0.822 -6.988 4.315 1.00 1.71 H new ATOM 99 N ARG A 64 -3.327 -6.812 2.049 1.00 0.40 N ATOM 100 CA ARG A 64 -4.744 -6.813 1.762 1.00 0.39 C ATOM 101 C ARG A 64 -5.024 -7.243 0.318 1.00 0.32 C ATOM 102 O ARG A 64 -5.951 -8.014 0.088 1.00 0.45 O ATOM 103 CB ARG A 64 -5.349 -5.437 2.049 1.00 0.50 C ATOM 104 CG ARG A 64 -4.955 -4.877 3.408 1.00 0.63 C ATOM 105 CD ARG A 64 -5.856 -3.730 3.836 1.00 0.82 C ATOM 106 NE ARG A 64 -7.146 -4.208 4.326 1.00 1.53 N ATOM 107 CZ ARG A 64 -8.217 -3.438 4.510 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.179 -2.145 4.208 1.00 1.41 N ATOM 109 NH2 ARG A 64 -9.324 -3.969 5.000 1.00 2.77 N ATOM 0 H ARG A 64 -2.923 -5.882 2.163 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.218 -7.543 2.418 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.034 -4.740 1.272 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.435 -5.507 1.994 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.000 -5.671 4.154 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -3.922 -4.532 3.372 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -5.362 -3.152 4.617 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -6.014 -3.058 2.993 1.00 0.82 H new ATOM 0 HE ARG A 64 -7.233 -5.201 4.542 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -7.325 -1.734 3.832 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -9.004 -1.563 4.352 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -9.353 -4.961 5.234 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -10.149 -3.386 5.144 1.00 2.77 H new ATOM 123 N CYS A 65 -4.238 -6.768 -0.664 1.00 0.22 N ATOM 124 CA CYS A 65 -4.463 -7.227 -2.040 1.00 0.22 C ATOM 125 C CYS A 65 -3.160 -7.618 -2.755 1.00 0.19 C ATOM 126 O CYS A 65 -3.169 -7.945 -3.941 1.00 0.34 O ATOM 127 CB CYS A 65 -5.255 -6.192 -2.853 1.00 0.30 C ATOM 128 SG CYS A 65 -4.334 -4.725 -3.354 1.00 0.37 S ATOM 0 H CYS A 65 -3.478 -6.099 -0.540 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.064 -8.133 -1.969 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.643 -6.679 -3.748 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.116 -5.875 -2.264 1.00 0.30 H new ATOM 0 HG CYS A 65 -5.112 -3.934 -4.032 1.00 0.37 H new ATOM 133 N GLY A 66 -2.053 -7.579 -2.028 1.00 0.14 N ATOM 134 CA GLY A 66 -0.791 -8.113 -2.526 1.00 0.19 C ATOM 135 C GLY A 66 0.092 -7.097 -3.232 1.00 0.22 C ATOM 136 O GLY A 66 1.258 -7.380 -3.509 1.00 0.43 O ATOM 0 H GLY A 66 -2.002 -7.183 -1.090 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.236 -8.538 -1.689 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.004 -8.930 -3.215 1.00 0.19 H new ATOM 140 N LYS A 67 -0.439 -5.923 -3.531 1.00 0.18 N ATOM 141 CA LYS A 67 0.327 -4.929 -4.274 1.00 0.22 C ATOM 142 C LYS A 67 1.134 -4.047 -3.329 1.00 0.21 C ATOM 143 O LYS A 67 0.581 -3.413 -2.432 1.00 0.28 O ATOM 144 CB LYS A 67 -0.621 -4.098 -5.127 1.00 0.30 C ATOM 145 CG LYS A 67 -1.413 -4.948 -6.103 1.00 0.42 C ATOM 146 CD LYS A 67 -2.581 -4.191 -6.685 1.00 1.31 C ATOM 147 CE LYS A 67 -3.322 -5.030 -7.713 1.00 1.76 C ATOM 148 NZ LYS A 67 -2.420 -5.528 -8.789 1.00 2.07 N ATOM 0 H LYS A 67 -1.384 -5.635 -3.276 1.00 0.18 H new ATOM 0 HA LYS A 67 1.036 -5.437 -4.927 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.310 -3.557 -4.478 1.00 0.30 H new ATOM 0 HB3 LYS A 67 -0.050 -3.352 -5.679 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -0.759 -5.282 -6.908 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.776 -5.842 -5.595 1.00 0.42 H new ATOM 0 HD2 LYS A 67 -3.265 -3.902 -5.887 1.00 1.31 H new ATOM 0 HD3 LYS A 67 -2.226 -3.271 -7.150 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -3.794 -5.877 -7.216 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -4.121 -4.436 -8.157 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -2.920 -5.503 -9.701 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -1.575 -4.924 -8.841 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -2.134 -6.506 -8.578 1.00 2.07 H new ATOM 162 N ARG A 68 2.446 -4.013 -3.529 1.00 0.30 N ATOM 163 CA ARG A 68 3.335 -3.311 -2.625 1.00 0.34 C ATOM 164 C ARG A 68 3.880 -2.019 -3.226 1.00 0.26 C ATOM 165 O ARG A 68 3.751 -1.767 -4.425 1.00 0.31 O ATOM 166 CB ARG A 68 4.483 -4.219 -2.215 1.00 0.56 C ATOM 167 CG ARG A 68 5.257 -4.802 -3.370 1.00 0.83 C ATOM 168 CD ARG A 68 6.504 -5.517 -2.875 1.00 0.81 C ATOM 169 NE ARG A 68 7.242 -6.175 -3.950 1.00 1.47 N ATOM 170 CZ ARG A 68 8.567 -6.320 -3.952 1.00 2.02 C ATOM 171 NH1 ARG A 68 9.297 -5.810 -2.964 1.00 2.22 N ATOM 172 NH2 ARG A 68 9.163 -6.978 -4.937 1.00 2.91 N ATOM 0 H ARG A 68 2.915 -4.467 -4.313 1.00 0.30 H new ATOM 0 HA ARG A 68 2.750 -3.036 -1.748 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.168 -3.655 -1.582 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.087 -5.035 -1.610 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.627 -5.500 -3.921 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.537 -4.009 -4.063 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.157 -4.799 -2.379 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.220 -6.259 -2.128 1.00 0.81 H new ATOM 0 HE ARG A 68 6.715 -6.543 -4.742 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.843 -5.306 -2.202 1.00 2.22 H new ATOM 0 HH12 ARG A 68 10.311 -5.923 -2.968 1.00 2.22 H new ATOM 0 HH21 ARG A 68 8.607 -7.374 -5.695 1.00 2.91 H new ATOM 0 HH22 ARG A 68 10.177 -7.088 -4.937 1.00 2.91 H new ATOM 186 N PHE A 69 4.505 -1.220 -2.369 1.00 0.24 N ATOM 187 CA PHE A 69 5.071 0.064 -2.738 1.00 0.23 C ATOM 188 C PHE A 69 6.387 0.264 -2.028 1.00 0.26 C ATOM 189 O PHE A 69 6.571 -0.149 -0.883 1.00 0.46 O ATOM 190 CB PHE A 69 4.123 1.200 -2.379 1.00 0.29 C ATOM 191 CG PHE A 69 3.024 1.400 -3.382 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.255 2.081 -4.563 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.755 0.905 -3.135 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.237 2.266 -5.477 1.00 0.53 C ATOM 195 CE2 PHE A 69 0.736 1.087 -4.045 1.00 0.48 C ATOM 196 CZ PHE A 69 1.009 1.775 -5.252 1.00 0.52 C ATOM 0 H PHE A 69 4.633 -1.453 -1.384 1.00 0.24 H new ATOM 0 HA PHE A 69 5.229 0.071 -3.817 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.682 1.000 -1.403 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.694 2.124 -2.287 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.240 2.471 -4.772 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.561 0.369 -2.217 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.432 2.814 -6.387 1.00 0.53 H new ATOM 0 HE2 PHE A 69 -0.255 0.711 -3.841 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.231 1.904 -5.990 1.00 0.52 H new ATOM 206 N VAL A 70 7.297 0.885 -2.741 1.00 0.25 N ATOM 207 CA VAL A 70 8.613 1.166 -2.257 1.00 0.31 C ATOM 208 C VAL A 70 8.565 2.211 -1.148 1.00 0.27 C ATOM 209 O VAL A 70 9.436 2.247 -0.280 1.00 0.33 O ATOM 210 CB VAL A 70 9.491 1.671 -3.417 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.927 1.769 -2.982 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.357 0.767 -4.638 1.00 0.71 C ATOM 0 H VAL A 70 7.132 1.213 -3.693 1.00 0.25 H new ATOM 0 HA VAL A 70 9.041 0.250 -1.849 1.00 0.31 H new ATOM 0 HB VAL A 70 9.146 2.666 -3.698 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.535 2.127 -3.813 1.00 0.55 H new ATOM 0 HG12 VAL A 70 11.007 2.465 -2.147 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.281 0.786 -2.671 1.00 0.55 H new ATOM 0 HG21 VAL A 70 9.987 1.146 -5.442 1.00 0.71 H new ATOM 0 HG22 VAL A 70 9.670 -0.244 -4.378 1.00 0.71 H new ATOM 0 HG23 VAL A 70 8.318 0.752 -4.967 1.00 0.71 H new ATOM 222 N GLN A 71 7.547 3.063 -1.179 1.00 0.22 N ATOM 223 CA GLN A 71 7.386 4.085 -0.194 1.00 0.22 C ATOM 224 C GLN A 71 6.221 3.755 0.726 1.00 0.21 C ATOM 225 O GLN A 71 5.122 3.435 0.267 1.00 0.20 O ATOM 226 CB GLN A 71 7.136 5.393 -0.915 1.00 0.29 C ATOM 227 CG GLN A 71 8.226 5.745 -1.912 1.00 0.48 C ATOM 228 CD GLN A 71 8.350 7.236 -2.152 1.00 1.22 C ATOM 229 OE1 GLN A 71 8.054 8.028 -1.134 1.00 1.90 O flip ATOM 230 NE2 GLN A 71 8.727 7.674 -3.239 1.00 1.98 N flip ATOM 0 H GLN A 71 6.819 3.051 -1.894 1.00 0.22 H new ATOM 0 HA GLN A 71 8.283 4.160 0.421 1.00 0.22 H new ATOM 0 HB2 GLN A 71 6.180 5.336 -1.436 1.00 0.29 H new ATOM 0 HB3 GLN A 71 7.051 6.194 -0.181 1.00 0.29 H new ATOM 0 HG2 GLN A 71 9.180 5.360 -1.550 1.00 0.48 H new ATOM 0 HG3 GLN A 71 8.020 5.246 -2.859 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.946 7.031 -4.000 1.00 1.98 H new ATOM 0 HE22 GLN A 71 8.821 8.680 -3.379 1.00 1.98 H new ATOM 239 N SER A 72 6.475 3.844 2.028 1.00 0.28 N ATOM 240 CA SER A 72 5.463 3.583 3.042 1.00 0.34 C ATOM 241 C SER A 72 4.250 4.480 2.832 1.00 0.28 C ATOM 242 O SER A 72 3.108 4.047 2.979 1.00 0.33 O ATOM 243 CB SER A 72 6.053 3.828 4.430 1.00 0.46 C ATOM 244 OG SER A 72 7.334 3.238 4.543 1.00 1.52 O ATOM 0 H SER A 72 7.387 4.099 2.408 1.00 0.28 H new ATOM 0 HA SER A 72 5.144 2.544 2.959 1.00 0.34 H new ATOM 0 HB2 SER A 72 6.124 4.900 4.616 1.00 0.46 H new ATOM 0 HB3 SER A 72 5.389 3.416 5.190 1.00 0.46 H new ATOM 0 HG SER A 72 7.245 2.329 4.898 1.00 1.52 H new ATOM 250 N SER A 73 4.515 5.732 2.469 1.00 0.25 N ATOM 251 CA SER A 73 3.466 6.700 2.208 1.00 0.29 C ATOM 252 C SER A 73 2.563 6.217 1.081 1.00 0.24 C ATOM 253 O SER A 73 1.344 6.270 1.194 1.00 0.24 O ATOM 254 CB SER A 73 4.080 8.058 1.848 1.00 0.39 C ATOM 255 OG SER A 73 3.079 9.034 1.599 1.00 1.39 O ATOM 0 H SER A 73 5.460 6.098 2.349 1.00 0.25 H new ATOM 0 HA SER A 73 2.864 6.812 3.110 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.723 8.394 2.661 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.712 7.950 0.966 1.00 0.39 H new ATOM 0 HG SER A 73 3.504 9.888 1.374 1.00 1.39 H new ATOM 261 N GLN A 74 3.167 5.691 0.020 1.00 0.21 N ATOM 262 CA GLN A 74 2.420 5.307 -1.163 1.00 0.22 C ATOM 263 C GLN A 74 1.667 4.015 -0.915 1.00 0.17 C ATOM 264 O GLN A 74 0.571 3.818 -1.433 1.00 0.16 O ATOM 265 CB GLN A 74 3.355 5.164 -2.364 1.00 0.26 C ATOM 266 CG GLN A 74 3.969 6.481 -2.805 1.00 0.95 C ATOM 267 CD GLN A 74 2.934 7.463 -3.323 1.00 1.40 C ATOM 268 OE1 GLN A 74 1.921 7.070 -3.903 1.00 2.23 O ATOM 269 NE2 GLN A 74 3.170 8.744 -3.097 1.00 1.85 N ATOM 0 H GLN A 74 4.171 5.523 -0.041 1.00 0.21 H new ATOM 0 HA GLN A 74 1.696 6.091 -1.385 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.153 4.465 -2.114 1.00 0.26 H new ATOM 0 HB3 GLN A 74 2.802 4.732 -3.198 1.00 0.26 H new ATOM 0 HG2 GLN A 74 4.501 6.929 -1.966 1.00 0.95 H new ATOM 0 HG3 GLN A 74 4.706 6.291 -3.585 1.00 0.95 H new ATOM 0 HE21 GLN A 74 4.022 9.028 -2.613 1.00 1.85 H new ATOM 0 HE22 GLN A 74 2.500 9.448 -3.407 1.00 1.85 H new ATOM 278 N LEU A 75 2.244 3.150 -0.093 1.00 0.19 N ATOM 279 CA LEU A 75 1.603 1.902 0.258 1.00 0.22 C ATOM 280 C LEU A 75 0.418 2.184 1.171 1.00 0.18 C ATOM 281 O LEU A 75 -0.631 1.566 1.048 1.00 0.20 O ATOM 282 CB LEU A 75 2.616 0.956 0.922 1.00 0.36 C ATOM 283 CG LEU A 75 2.209 -0.525 1.002 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.073 -0.730 1.980 1.00 0.54 C ATOM 285 CD2 LEU A 75 1.807 -1.044 -0.366 1.00 1.87 C ATOM 0 H LEU A 75 3.156 3.295 0.341 1.00 0.19 H new ATOM 0 HA LEU A 75 1.234 1.409 -0.641 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.557 1.024 0.376 1.00 0.36 H new ATOM 0 HB3 LEU A 75 2.807 1.314 1.934 1.00 0.36 H new ATOM 0 HG LEU A 75 3.075 -1.085 1.356 1.00 0.75 H new ATOM 0 HD11 LEU A 75 0.808 -1.787 2.014 1.00 0.54 H new ATOM 0 HD12 LEU A 75 1.383 -0.402 2.972 1.00 0.54 H new ATOM 0 HD13 LEU A 75 0.208 -0.149 1.660 1.00 0.54 H new ATOM 0 HD21 LEU A 75 1.523 -2.093 -0.288 1.00 1.87 H new ATOM 0 HD22 LEU A 75 0.962 -0.466 -0.741 1.00 1.87 H new ATOM 0 HD23 LEU A 75 2.647 -0.946 -1.054 1.00 1.87 H new ATOM 297 N ALA A 76 0.572 3.132 2.078 1.00 0.21 N ATOM 298 CA ALA A 76 -0.535 3.504 2.935 1.00 0.23 C ATOM 299 C ALA A 76 -1.526 4.341 2.162 1.00 0.15 C ATOM 300 O ALA A 76 -2.717 4.291 2.434 1.00 0.19 O ATOM 301 CB ALA A 76 -0.045 4.235 4.174 1.00 0.34 C ATOM 0 H ALA A 76 1.437 3.649 2.238 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.037 2.597 3.271 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.897 4.502 4.799 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.629 3.588 4.736 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.485 5.140 3.877 1.00 0.34 H new ATOM 307 N ASN A 77 -1.042 5.093 1.176 1.00 0.14 N ATOM 308 CA ASN A 77 -1.942 5.778 0.256 1.00 0.16 C ATOM 309 C ASN A 77 -2.755 4.729 -0.490 1.00 0.15 C ATOM 310 O ASN A 77 -3.948 4.898 -0.734 1.00 0.21 O ATOM 311 CB ASN A 77 -1.160 6.651 -0.730 1.00 0.23 C ATOM 312 CG ASN A 77 -2.067 7.492 -1.607 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.490 7.063 -2.680 1.00 1.32 O ATOM 314 ND2 ASN A 77 -2.371 8.701 -1.160 1.00 1.33 N ATOM 0 H ASN A 77 -0.049 5.241 0.996 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.605 6.436 0.818 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.487 7.305 -0.176 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.539 6.015 -1.360 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.975 9.311 -1.710 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -2.001 9.022 -0.265 1.00 1.33 H new ATOM 321 N HIS A 78 -2.083 3.630 -0.810 1.00 0.13 N ATOM 322 CA HIS A 78 -2.704 2.455 -1.400 1.00 0.15 C ATOM 323 C HIS A 78 -3.796 1.911 -0.482 1.00 0.15 C ATOM 324 O HIS A 78 -4.917 1.647 -0.917 1.00 0.22 O ATOM 325 CB HIS A 78 -1.616 1.403 -1.624 1.00 0.20 C ATOM 326 CG HIS A 78 -2.086 0.102 -2.181 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.105 -0.200 -3.524 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.491 -1.013 -1.536 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.505 -1.465 -3.653 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.753 -2.009 -2.470 1.00 0.38 N ATOM 0 H HIS A 78 -1.078 3.530 -0.664 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.171 2.715 -2.350 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.867 1.818 -2.299 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -1.118 1.213 -0.673 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.595 -1.115 -0.466 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -2.613 -1.979 -4.597 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -3.070 -2.960 -2.284 1.00 0.38 H new ATOM 338 N ILE A 79 -3.455 1.745 0.789 1.00 0.18 N ATOM 339 CA ILE A 79 -4.396 1.253 1.779 1.00 0.26 C ATOM 340 C ILE A 79 -5.553 2.229 1.958 1.00 0.27 C ATOM 341 O ILE A 79 -6.706 1.826 2.103 1.00 0.34 O ATOM 342 CB ILE A 79 -3.717 1.041 3.144 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.447 0.215 2.981 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.672 0.359 4.103 1.00 0.49 C ATOM 345 CD1 ILE A 79 -2.669 -1.112 2.302 1.00 0.70 C ATOM 0 H ILE A 79 -2.526 1.946 1.158 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.771 0.297 1.413 1.00 0.26 H new ATOM 0 HB ILE A 79 -3.446 2.014 3.555 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -1.722 0.790 2.406 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -2.009 0.041 3.964 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -4.180 0.215 5.065 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.558 0.980 4.238 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -4.966 -0.609 3.697 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.720 -1.643 2.222 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -3.370 -1.708 2.887 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -3.078 -0.947 1.305 1.00 0.70 H new ATOM 357 N ARG A 80 -5.233 3.517 1.949 1.00 0.28 N ATOM 358 CA ARG A 80 -6.215 4.567 2.099 1.00 0.38 C ATOM 359 C ARG A 80 -7.349 4.481 1.074 1.00 0.43 C ATOM 360 O ARG A 80 -8.478 4.871 1.371 1.00 0.58 O ATOM 361 CB ARG A 80 -5.516 5.909 2.004 1.00 0.47 C ATOM 362 CG ARG A 80 -4.750 6.271 3.260 1.00 0.74 C ATOM 363 CD ARG A 80 -4.077 7.617 3.122 1.00 1.32 C ATOM 364 NE ARG A 80 -3.212 7.918 4.261 1.00 2.27 N ATOM 365 CZ ARG A 80 -2.775 9.140 4.562 1.00 3.19 C ATOM 366 NH1 ARG A 80 -3.148 10.180 3.830 1.00 3.47 N ATOM 367 NH2 ARG A 80 -1.967 9.320 5.596 1.00 4.21 N ATOM 0 H ARG A 80 -4.278 3.857 1.836 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.682 4.447 3.076 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.829 5.895 1.158 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.256 6.683 1.801 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -5.430 6.287 4.112 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.001 5.506 3.465 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -3.488 7.635 2.205 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -4.836 8.394 3.028 1.00 1.32 H new ATOM 0 HE ARG A 80 -2.925 7.145 4.862 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -3.771 10.046 3.034 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -2.812 11.114 4.063 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -1.679 8.523 6.163 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -1.633 10.256 5.825 1.00 4.21 H new ATOM 381 N HIS A 81 -7.071 3.981 -0.128 1.00 0.41 N ATOM 382 CA HIS A 81 -8.134 3.816 -1.119 1.00 0.53 C ATOM 383 C HIS A 81 -8.628 2.368 -1.162 1.00 0.51 C ATOM 384 O HIS A 81 -9.059 1.868 -2.199 1.00 0.64 O ATOM 385 CB HIS A 81 -7.731 4.317 -2.518 1.00 0.65 C ATOM 386 CG HIS A 81 -6.601 3.586 -3.180 1.00 1.29 C ATOM 387 ND1 HIS A 81 -6.784 2.475 -3.974 1.00 2.21 N ATOM 388 CD2 HIS A 81 -5.273 3.837 -3.191 1.00 1.98 C ATOM 389 CE1 HIS A 81 -5.617 2.074 -4.441 1.00 2.90 C ATOM 390 NE2 HIS A 81 -4.684 2.883 -3.982 1.00 2.72 N ATOM 0 H HIS A 81 -6.143 3.689 -0.435 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.962 4.448 -0.797 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -8.604 4.260 -3.168 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -7.460 5.370 -2.441 1.00 0.65 H new ATOM 0 HD1 HIS A 81 -7.681 2.032 -4.170 1.00 2.21 H new ATOM 0 HD2 HIS A 81 -4.769 4.640 -2.673 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -5.454 1.226 -5.090 1.00 2.90 H new ATOM 399 N HIS A 82 -8.541 1.695 -0.022 1.00 0.45 N ATOM 400 CA HIS A 82 -9.185 0.399 0.171 1.00 0.51 C ATOM 401 C HIS A 82 -10.481 0.597 0.945 1.00 0.76 C ATOM 402 O HIS A 82 -11.013 -0.331 1.552 1.00 0.92 O ATOM 403 CB HIS A 82 -8.275 -0.559 0.944 1.00 0.46 C ATOM 404 CG HIS A 82 -7.546 -1.551 0.098 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.130 -2.297 -0.913 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.256 -1.953 0.161 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.190 -3.113 -1.416 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.049 -2.937 -0.790 1.00 0.61 N ATOM 0 H HIS A 82 -8.025 2.029 0.792 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.390 -0.036 -0.807 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.545 0.027 1.502 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.877 -1.099 1.675 1.00 0.46 H new ATOM 0 HD2 HIS A 82 -5.510 -1.569 0.841 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.350 -3.815 -2.221 1.00 0.51 H new ATOM 0 HE2 HIS A 82 -5.176 -3.432 -0.971 1.00 0.61 H new