USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 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 74 GLN : amide:sc= -1.48! K(o=-3!,f=-0.38) USER MOD Set 1.2: A 77 ASN : amide:sc= -1.54! K(o=-3!,f=-0.41) USER MOD Set 2.1: A 62 CYS SG : rot -142:sc= -0.318 USER MOD Set 2.2: A 65 CYS SG : rot 180:sc= 0.638 USER MOD Set 2.3: A 78 HIS : no HD1:sc= -4.42! C(o=-5.1!,f=-9.5!) USER MOD Set 2.4: A 82 HIS : no HD1:sc= -1.05 K(o=-5.1,f=-4.2) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0309) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0.0276 USER MOD Single : A 81 HIS : no HD1:sc= -0.0666 X(o=-0.067,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 7.216 -2.755 2.253 1.00 0.55 N ATOM 38 CA TYR A 60 5.824 -2.342 2.337 1.00 0.38 C ATOM 39 C TYR A 60 4.971 -3.028 1.285 1.00 0.31 C ATOM 40 O TYR A 60 5.077 -2.738 0.095 1.00 0.36 O ATOM 41 CB TYR A 60 5.720 -0.826 2.201 1.00 0.57 C ATOM 42 CG TYR A 60 6.171 -0.091 3.438 1.00 0.78 C ATOM 43 CD1 TYR A 60 7.513 0.198 3.638 1.00 1.01 C ATOM 44 CD2 TYR A 60 5.258 0.333 4.395 1.00 0.90 C ATOM 45 CE1 TYR A 60 7.935 0.887 4.758 1.00 1.21 C ATOM 46 CE2 TYR A 60 5.671 1.020 5.518 1.00 1.14 C ATOM 47 CZ TYR A 60 6.991 1.232 5.740 1.00 1.25 C ATOM 48 OH TYR A 60 7.424 1.989 6.812 1.00 1.48 O ATOM 0 HA TYR A 60 5.444 -2.642 3.314 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.322 -0.501 1.352 1.00 0.57 H new ATOM 0 HB3 TYR A 60 4.687 -0.556 1.981 1.00 0.57 H new ATOM 0 HD1 TYR A 60 8.240 -0.121 2.906 1.00 1.01 H new ATOM 0 HD2 TYR A 60 4.208 0.122 4.258 1.00 0.90 H new ATOM 0 HE1 TYR A 60 8.974 1.156 4.877 1.00 1.21 H new ATOM 0 HE2 TYR A 60 4.940 1.390 6.222 1.00 1.14 H new ATOM 0 HH TYR A 60 6.672 2.159 7.417 1.00 1.48 H new ATOM 58 N VAL A 61 4.133 -3.948 1.738 1.00 0.28 N ATOM 59 CA VAL A 61 3.224 -4.659 0.866 1.00 0.24 C ATOM 60 C VAL A 61 1.797 -4.523 1.376 1.00 0.23 C ATOM 61 O VAL A 61 1.560 -4.402 2.580 1.00 0.32 O ATOM 62 CB VAL A 61 3.590 -6.156 0.775 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.744 -6.854 -0.275 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.065 -6.329 0.471 1.00 1.04 C ATOM 0 H VAL A 61 4.068 -4.219 2.719 1.00 0.28 H new ATOM 0 HA VAL A 61 3.306 -4.219 -0.128 1.00 0.24 H new ATOM 0 HB VAL A 61 3.383 -6.615 1.742 1.00 0.31 H new ATOM 0 HG11 VAL A 61 3.019 -7.908 -0.322 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.690 -6.765 -0.011 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.915 -6.391 -1.247 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.302 -7.391 0.411 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.299 -5.851 -0.480 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.656 -5.870 1.263 1.00 1.04 H new ATOM 74 N CYS A 62 0.858 -4.523 0.452 1.00 0.19 N ATOM 75 CA CYS A 62 -0.552 -4.489 0.785 1.00 0.24 C ATOM 76 C CYS A 62 -1.025 -5.882 1.147 1.00 0.27 C ATOM 77 O CYS A 62 -1.193 -6.729 0.277 1.00 0.26 O ATOM 78 CB CYS A 62 -1.361 -3.967 -0.402 1.00 0.23 C ATOM 79 SG CYS A 62 -3.140 -3.855 -0.157 1.00 0.38 S ATOM 0 H CYS A 62 1.050 -4.547 -0.549 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.698 -3.823 1.635 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -0.987 -2.977 -0.663 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.172 -4.615 -1.258 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.751 -4.185 -1.256 1.00 0.38 H new ATOM 84 N GLU A 63 -1.236 -6.112 2.428 1.00 0.42 N ATOM 85 CA GLU A 63 -1.769 -7.377 2.909 1.00 0.54 C ATOM 86 C GLU A 63 -3.155 -7.619 2.312 1.00 0.46 C ATOM 87 O GLU A 63 -3.610 -8.755 2.188 1.00 0.50 O ATOM 88 CB GLU A 63 -1.848 -7.329 4.436 1.00 0.80 C ATOM 89 CG GLU A 63 -2.299 -8.620 5.092 1.00 1.71 C ATOM 90 CD GLU A 63 -2.465 -8.462 6.590 1.00 2.18 C ATOM 91 OE1 GLU A 63 -1.462 -8.604 7.321 1.00 2.53 O ATOM 92 OE2 GLU A 63 -3.592 -8.172 7.041 1.00 2.79 O ATOM 0 H GLU A 63 -1.045 -5.432 3.164 1.00 0.42 H new ATOM 0 HA GLU A 63 -1.117 -8.195 2.604 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -0.866 -7.063 4.828 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.534 -6.532 4.725 1.00 0.80 H new ATOM 0 HG2 GLU A 63 -3.244 -8.940 4.653 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -1.571 -9.405 4.888 1.00 1.71 H new ATOM 99 N ARG A 64 -3.792 -6.529 1.904 1.00 0.40 N ATOM 100 CA ARG A 64 -5.176 -6.554 1.489 1.00 0.39 C ATOM 101 C ARG A 64 -5.357 -6.963 0.025 1.00 0.32 C ATOM 102 O ARG A 64 -6.405 -7.504 -0.321 1.00 0.45 O ATOM 103 CB ARG A 64 -5.797 -5.189 1.757 1.00 0.50 C ATOM 104 CG ARG A 64 -5.487 -4.686 3.154 1.00 0.63 C ATOM 105 CD ARG A 64 -6.228 -3.408 3.487 1.00 0.82 C ATOM 106 NE ARG A 64 -5.788 -2.865 4.767 1.00 1.53 N ATOM 107 CZ ARG A 64 -6.592 -2.272 5.648 1.00 1.79 C ATOM 108 NH1 ARG A 64 -7.896 -2.184 5.413 1.00 1.41 N ATOM 109 NH2 ARG A 64 -6.089 -1.783 6.773 1.00 2.77 N ATOM 0 H ARG A 64 -3.359 -5.607 1.854 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.687 -7.319 2.073 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.427 -4.472 1.024 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.877 -5.250 1.626 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.750 -5.455 3.880 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.414 -4.515 3.246 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.062 -2.672 2.700 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.300 -3.603 3.520 1.00 0.82 H new ATOM 0 HE ARG A 64 -4.799 -2.945 5.003 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -8.287 -2.572 4.554 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -8.507 -1.729 6.091 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -5.090 -1.862 6.961 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -6.701 -1.328 7.450 1.00 2.77 H new ATOM 123 N CYS A 65 -4.380 -6.707 -0.858 1.00 0.22 N ATOM 124 CA CYS A 65 -4.516 -7.224 -2.222 1.00 0.22 C ATOM 125 C CYS A 65 -3.205 -7.799 -2.762 1.00 0.19 C ATOM 126 O CYS A 65 -3.159 -8.323 -3.873 1.00 0.34 O ATOM 127 CB CYS A 65 -5.079 -6.157 -3.168 1.00 0.30 C ATOM 128 SG CYS A 65 -3.920 -4.857 -3.628 1.00 0.37 S ATOM 0 H CYS A 65 -3.532 -6.174 -0.666 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.229 -8.047 -2.174 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.430 -6.647 -4.076 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -5.948 -5.698 -2.697 1.00 0.30 H new ATOM 0 HG CYS A 65 -4.506 -4.017 -4.428 1.00 0.37 H new ATOM 133 N GLY A 66 -2.142 -7.715 -1.974 1.00 0.14 N ATOM 134 CA GLY A 66 -0.889 -8.344 -2.350 1.00 0.19 C ATOM 135 C GLY A 66 0.086 -7.405 -3.037 1.00 0.22 C ATOM 136 O GLY A 66 1.277 -7.702 -3.116 1.00 0.43 O ATOM 0 H GLY A 66 -2.124 -7.223 -1.081 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.417 -8.754 -1.457 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.099 -9.183 -3.013 1.00 0.19 H new ATOM 140 N LYS A 67 -0.399 -6.277 -3.533 1.00 0.18 N ATOM 141 CA LYS A 67 0.466 -5.343 -4.249 1.00 0.22 C ATOM 142 C LYS A 67 1.303 -4.520 -3.279 1.00 0.21 C ATOM 143 O LYS A 67 0.830 -4.119 -2.224 1.00 0.28 O ATOM 144 CB LYS A 67 -0.354 -4.432 -5.156 1.00 0.30 C ATOM 145 CG LYS A 67 -1.082 -5.182 -6.255 1.00 0.42 C ATOM 146 CD LYS A 67 -0.128 -6.036 -7.074 1.00 1.31 C ATOM 147 CE LYS A 67 -0.857 -6.809 -8.161 1.00 1.76 C ATOM 148 NZ LYS A 67 -1.728 -7.882 -7.607 1.00 2.07 N ATOM 0 H LYS A 67 -1.374 -5.986 -3.456 1.00 0.18 H new ATOM 0 HA LYS A 67 1.145 -5.926 -4.872 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.081 -3.888 -4.553 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.305 -3.690 -5.606 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -1.853 -5.815 -5.816 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.588 -4.471 -6.908 1.00 0.42 H new ATOM 0 HD2 LYS A 67 0.632 -5.400 -7.527 1.00 1.31 H new ATOM 0 HD3 LYS A 67 0.391 -6.734 -6.417 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -1.463 -6.120 -8.749 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -0.128 -7.251 -8.840 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -2.110 -8.456 -8.386 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -1.171 -8.488 -6.972 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -2.512 -7.453 -7.076 1.00 2.07 H new ATOM 162 N ARG A 68 2.546 -4.274 -3.641 1.00 0.30 N ATOM 163 CA ARG A 68 3.491 -3.651 -2.735 1.00 0.34 C ATOM 164 C ARG A 68 4.016 -2.324 -3.276 1.00 0.26 C ATOM 165 O ARG A 68 3.919 -2.041 -4.470 1.00 0.31 O ATOM 166 CB ARG A 68 4.633 -4.619 -2.481 1.00 0.56 C ATOM 167 CG ARG A 68 5.252 -5.129 -3.745 1.00 0.83 C ATOM 168 CD ARG A 68 6.252 -6.245 -3.489 1.00 0.81 C ATOM 169 NE ARG A 68 5.610 -7.451 -2.960 1.00 1.47 N ATOM 170 CZ ARG A 68 4.996 -8.360 -3.719 1.00 2.02 C ATOM 171 NH1 ARG A 68 4.922 -8.189 -5.036 1.00 2.22 N ATOM 172 NH2 ARG A 68 4.448 -9.433 -3.162 1.00 2.91 N ATOM 0 H ARG A 68 2.927 -4.497 -4.561 1.00 0.30 H new ATOM 0 HA ARG A 68 2.979 -3.423 -1.800 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.397 -4.124 -1.882 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.266 -5.462 -1.896 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.468 -5.492 -4.410 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.751 -4.308 -4.259 1.00 0.83 H new ATOM 0 HD2 ARG A 68 6.769 -6.488 -4.417 1.00 0.81 H new ATOM 0 HD3 ARG A 68 7.008 -5.899 -2.784 1.00 0.81 H new ATOM 0 HE ARG A 68 5.634 -7.605 -1.952 1.00 1.47 H new ATOM 0 HH11 ARG A 68 5.335 -7.362 -5.467 1.00 2.22 H new ATOM 0 HH12 ARG A 68 4.452 -8.885 -5.615 1.00 2.22 H new ATOM 0 HH21 ARG A 68 4.496 -9.564 -2.152 1.00 2.91 H new ATOM 0 HH22 ARG A 68 3.979 -10.127 -3.744 1.00 2.91 H new ATOM 186 N PHE A 69 4.601 -1.536 -2.382 1.00 0.24 N ATOM 187 CA PHE A 69 5.043 -0.187 -2.685 1.00 0.23 C ATOM 188 C PHE A 69 6.357 0.126 -2.008 1.00 0.26 C ATOM 189 O PHE A 69 6.659 -0.350 -0.915 1.00 0.46 O ATOM 190 CB PHE A 69 3.978 0.820 -2.271 1.00 0.29 C ATOM 191 CG PHE A 69 3.075 1.186 -3.410 1.00 0.32 C ATOM 192 CD1 PHE A 69 3.418 2.199 -4.287 1.00 0.43 C ATOM 193 CD2 PHE A 69 1.871 0.527 -3.590 1.00 0.40 C ATOM 194 CE1 PHE A 69 2.576 2.545 -5.326 1.00 0.53 C ATOM 195 CE2 PHE A 69 1.026 0.868 -4.628 1.00 0.48 C ATOM 196 CZ PHE A 69 1.424 1.849 -5.542 1.00 0.52 C ATOM 0 H PHE A 69 4.782 -1.821 -1.419 1.00 0.24 H new ATOM 0 HA PHE A 69 5.198 -0.116 -3.762 1.00 0.23 H new ATOM 0 HB2 PHE A 69 3.384 0.405 -1.457 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.460 1.719 -1.887 1.00 0.29 H new ATOM 0 HD1 PHE A 69 4.353 2.724 -4.158 1.00 0.43 H new ATOM 0 HD2 PHE A 69 1.589 -0.264 -2.910 1.00 0.40 H new ATOM 0 HE1 PHE A 69 2.832 3.372 -5.971 1.00 0.53 H new ATOM 0 HE2 PHE A 69 0.067 0.382 -4.733 1.00 0.48 H new ATOM 0 HZ PHE A 69 0.822 2.054 -6.415 1.00 0.52 H new ATOM 206 N VAL A 70 7.130 0.924 -2.707 1.00 0.25 N ATOM 207 CA VAL A 70 8.446 1.337 -2.267 1.00 0.31 C ATOM 208 C VAL A 70 8.329 2.326 -1.128 1.00 0.27 C ATOM 209 O VAL A 70 9.105 2.298 -0.175 1.00 0.33 O ATOM 210 CB VAL A 70 9.223 2.021 -3.410 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.698 2.103 -3.075 1.00 0.55 C ATOM 212 CG2 VAL A 70 9.002 1.310 -4.734 1.00 0.71 C ATOM 0 H VAL A 70 6.860 1.311 -3.611 1.00 0.25 H new ATOM 0 HA VAL A 70 8.978 0.442 -1.945 1.00 0.31 H new ATOM 0 HB VAL A 70 8.839 3.036 -3.517 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.230 2.588 -3.893 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.832 2.681 -2.161 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.095 1.098 -2.930 1.00 0.55 H new ATOM 0 HG21 VAL A 70 9.564 1.818 -5.518 1.00 0.71 H new ATOM 0 HG22 VAL A 70 9.343 0.278 -4.654 1.00 0.71 H new ATOM 0 HG23 VAL A 70 7.941 1.323 -4.981 1.00 0.71 H new ATOM 222 N GLN A 71 7.336 3.193 -1.229 1.00 0.22 N ATOM 223 CA GLN A 71 7.220 4.305 -0.349 1.00 0.22 C ATOM 224 C GLN A 71 6.179 4.007 0.711 1.00 0.21 C ATOM 225 O GLN A 71 5.066 3.601 0.387 1.00 0.20 O ATOM 226 CB GLN A 71 6.795 5.496 -1.185 1.00 0.29 C ATOM 227 CG GLN A 71 7.393 5.495 -2.588 1.00 0.48 C ATOM 228 CD GLN A 71 7.126 6.780 -3.343 1.00 1.22 C ATOM 229 OE1 GLN A 71 6.105 6.916 -4.013 1.00 1.90 O ATOM 230 NE2 GLN A 71 8.057 7.715 -3.268 1.00 1.98 N ATOM 0 H GLN A 71 6.596 3.131 -1.929 1.00 0.22 H new ATOM 0 HA GLN A 71 8.165 4.510 0.153 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.708 5.508 -1.261 1.00 0.29 H new ATOM 0 HB3 GLN A 71 7.088 6.413 -0.674 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.469 5.337 -2.519 1.00 0.48 H new ATOM 0 HG3 GLN A 71 6.984 4.657 -3.151 1.00 0.48 H new ATOM 0 HE21 GLN A 71 8.890 7.561 -2.700 1.00 1.98 H new ATOM 0 HE22 GLN A 71 7.943 8.591 -3.778 1.00 1.98 H new ATOM 239 N SER A 72 6.554 4.209 1.967 1.00 0.28 N ATOM 240 CA SER A 72 5.654 3.997 3.093 1.00 0.34 C ATOM 241 C SER A 72 4.380 4.811 2.921 1.00 0.28 C ATOM 242 O SER A 72 3.274 4.317 3.140 1.00 0.33 O ATOM 243 CB SER A 72 6.361 4.386 4.392 1.00 0.46 C ATOM 244 OG SER A 72 6.919 5.688 4.299 1.00 1.52 O ATOM 0 H SER A 72 7.487 4.523 2.234 1.00 0.28 H new ATOM 0 HA SER A 72 5.380 2.943 3.134 1.00 0.34 H new ATOM 0 HB2 SER A 72 5.653 4.348 5.220 1.00 0.46 H new ATOM 0 HB3 SER A 72 7.148 3.664 4.612 1.00 0.46 H new ATOM 0 HG SER A 72 7.364 5.914 5.142 1.00 1.52 H new ATOM 250 N SER A 73 4.552 6.053 2.500 1.00 0.25 N ATOM 251 CA SER A 73 3.442 6.960 2.293 1.00 0.29 C ATOM 252 C SER A 73 2.544 6.490 1.156 1.00 0.24 C ATOM 253 O SER A 73 1.322 6.505 1.277 1.00 0.24 O ATOM 254 CB SER A 73 3.984 8.354 2.002 1.00 0.39 C ATOM 255 OG SER A 73 5.049 8.292 1.067 1.00 1.39 O ATOM 0 H SER A 73 5.465 6.458 2.293 1.00 0.25 H new ATOM 0 HA SER A 73 2.835 6.983 3.198 1.00 0.29 H new ATOM 0 HB2 SER A 73 3.186 8.986 1.611 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.331 8.815 2.927 1.00 0.39 H new ATOM 0 HG SER A 73 5.383 9.196 0.891 1.00 1.39 H new ATOM 261 N GLN A 74 3.152 6.022 0.071 1.00 0.21 N ATOM 262 CA GLN A 74 2.396 5.637 -1.102 1.00 0.22 C ATOM 263 C GLN A 74 1.726 4.306 -0.824 1.00 0.17 C ATOM 264 O GLN A 74 0.661 4.006 -1.350 1.00 0.16 O ATOM 265 CB GLN A 74 3.314 5.534 -2.319 1.00 0.26 C ATOM 266 CG GLN A 74 2.570 5.479 -3.644 1.00 0.95 C ATOM 267 CD GLN A 74 1.859 6.779 -3.978 1.00 1.40 C ATOM 268 OE1 GLN A 74 2.301 7.860 -3.590 1.00 2.23 O ATOM 269 NE2 GLN A 74 0.753 6.685 -4.702 1.00 1.85 N ATOM 0 H GLN A 74 4.161 5.903 -0.015 1.00 0.21 H new ATOM 0 HA GLN A 74 1.640 6.391 -1.321 1.00 0.22 H new ATOM 0 HB2 GLN A 74 3.989 6.390 -2.327 1.00 0.26 H new ATOM 0 HB3 GLN A 74 3.932 4.641 -2.222 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.275 5.241 -4.441 1.00 0.95 H new ATOM 0 HG3 GLN A 74 1.840 4.670 -3.612 1.00 0.95 H new ATOM 0 HE21 GLN A 74 0.418 5.770 -5.005 1.00 1.85 H new ATOM 0 HE22 GLN A 74 0.237 7.527 -4.956 1.00 1.85 H new ATOM 278 N LEU A 75 2.364 3.527 0.035 1.00 0.19 N ATOM 279 CA LEU A 75 1.829 2.256 0.471 1.00 0.22 C ATOM 280 C LEU A 75 0.608 2.497 1.347 1.00 0.18 C ATOM 281 O LEU A 75 -0.443 1.895 1.153 1.00 0.20 O ATOM 282 CB LEU A 75 2.930 1.482 1.220 1.00 0.36 C ATOM 283 CG LEU A 75 2.585 0.062 1.662 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.893 0.065 3.009 1.00 0.54 C ATOM 285 CD2 LEU A 75 1.710 -0.598 0.624 1.00 1.87 C ATOM 0 H LEU A 75 3.267 3.762 0.447 1.00 0.19 H new ATOM 0 HA LEU A 75 1.512 1.656 -0.382 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.810 1.435 0.579 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.209 2.056 2.104 1.00 0.36 H new ATOM 0 HG LEU A 75 3.511 -0.504 1.762 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.659 -0.959 3.300 1.00 0.54 H new ATOM 0 HD12 LEU A 75 2.550 0.513 3.755 1.00 0.54 H new ATOM 0 HD13 LEU A 75 0.972 0.644 2.943 1.00 0.54 H new ATOM 0 HD21 LEU A 75 1.467 -1.611 0.944 1.00 1.87 H new ATOM 0 HD22 LEU A 75 0.791 -0.024 0.505 1.00 1.87 H new ATOM 0 HD23 LEU A 75 2.240 -0.636 -0.328 1.00 1.87 H new ATOM 297 N ALA A 76 0.765 3.380 2.311 1.00 0.21 N ATOM 298 CA ALA A 76 -0.355 3.831 3.125 1.00 0.23 C ATOM 299 C ALA A 76 -1.431 4.439 2.247 1.00 0.15 C ATOM 300 O ALA A 76 -2.611 4.179 2.451 1.00 0.19 O ATOM 301 CB ALA A 76 0.107 4.819 4.184 1.00 0.34 C ATOM 0 H ALA A 76 1.660 3.804 2.554 1.00 0.21 H new ATOM 0 HA ALA A 76 -0.778 2.968 3.639 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -0.748 5.141 4.779 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.841 4.341 4.833 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.560 5.685 3.701 1.00 0.34 H new ATOM 307 N ASN A 77 -1.022 5.222 1.256 1.00 0.14 N ATOM 308 CA ASN A 77 -1.969 5.786 0.299 1.00 0.16 C ATOM 309 C ASN A 77 -2.726 4.663 -0.405 1.00 0.15 C ATOM 310 O ASN A 77 -3.941 4.735 -0.602 1.00 0.21 O ATOM 311 CB ASN A 77 -1.233 6.645 -0.730 1.00 0.23 C ATOM 312 CG ASN A 77 -2.159 7.223 -1.781 1.00 0.57 C ATOM 313 OD1 ASN A 77 -3.301 7.579 -1.498 1.00 1.32 O ATOM 314 ND2 ASN A 77 -1.672 7.306 -3.006 1.00 1.33 N ATOM 0 H ASN A 77 -0.049 5.480 1.094 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.680 6.414 0.836 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.720 7.459 -0.217 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.467 6.043 -1.219 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.250 7.677 -3.760 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -0.718 6.999 -3.198 1.00 1.33 H new ATOM 321 N HIS A 78 -1.988 3.618 -0.751 1.00 0.13 N ATOM 322 CA HIS A 78 -2.537 2.437 -1.402 1.00 0.15 C ATOM 323 C HIS A 78 -3.613 1.780 -0.537 1.00 0.15 C ATOM 324 O HIS A 78 -4.744 1.580 -0.977 1.00 0.22 O ATOM 325 CB HIS A 78 -1.388 1.461 -1.675 1.00 0.20 C ATOM 326 CG HIS A 78 -1.785 0.158 -2.288 1.00 0.26 C ATOM 327 ND1 HIS A 78 -1.622 -0.139 -3.618 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.281 -0.964 -1.710 1.00 0.28 C ATOM 329 CE1 HIS A 78 -1.998 -1.402 -3.811 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.411 -1.954 -2.680 1.00 0.38 N ATOM 0 H HIS A 78 -0.983 3.565 -0.586 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.013 2.724 -2.340 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.669 1.948 -2.333 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.874 1.259 -0.735 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.534 -1.072 -0.666 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -1.970 -1.909 -4.764 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -2.753 -2.906 -2.547 1.00 0.38 H new ATOM 338 N ILE A 79 -3.253 1.434 0.692 1.00 0.18 N ATOM 339 CA ILE A 79 -4.182 0.806 1.611 1.00 0.26 C ATOM 340 C ILE A 79 -5.309 1.759 2.019 1.00 0.27 C ATOM 341 O ILE A 79 -6.426 1.319 2.281 1.00 0.34 O ATOM 342 CB ILE A 79 -3.435 0.265 2.849 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.730 -1.043 2.502 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.375 0.053 4.016 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.497 -0.890 1.651 1.00 0.70 C ATOM 0 H ILE A 79 -2.318 1.580 1.073 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.645 -0.034 1.093 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.696 1.009 3.146 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -2.455 -1.548 3.428 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -3.435 -1.692 1.982 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.815 -0.328 4.870 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -4.843 1.000 4.283 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -5.145 -0.666 3.737 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -1.065 -1.872 1.456 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.764 -0.417 0.706 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -0.769 -0.270 2.174 1.00 0.70 H new ATOM 357 N ARG A 80 -5.030 3.060 2.059 1.00 0.28 N ATOM 358 CA ARG A 80 -6.064 4.053 2.269 1.00 0.38 C ATOM 359 C ARG A 80 -7.180 3.941 1.224 1.00 0.43 C ATOM 360 O ARG A 80 -8.324 4.311 1.486 1.00 0.58 O ATOM 361 CB ARG A 80 -5.433 5.431 2.224 1.00 0.47 C ATOM 362 CG ARG A 80 -4.969 5.932 3.578 1.00 0.74 C ATOM 363 CD ARG A 80 -6.150 6.267 4.476 1.00 1.32 C ATOM 364 NE ARG A 80 -5.730 6.844 5.752 1.00 2.27 N ATOM 365 CZ ARG A 80 -6.568 7.367 6.647 1.00 3.19 C ATOM 366 NH1 ARG A 80 -7.880 7.370 6.422 1.00 3.47 N ATOM 367 NH2 ARG A 80 -6.093 7.887 7.767 1.00 4.21 N ATOM 0 H ARG A 80 -4.092 3.445 1.948 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.521 3.882 3.244 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.582 5.410 1.543 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.153 6.138 1.812 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -4.349 5.174 4.056 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -4.346 6.817 3.447 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -6.807 6.968 3.962 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -6.730 5.363 4.662 1.00 1.32 H new ATOM 0 HE ARG A 80 -4.734 6.847 5.971 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -8.251 6.970 5.560 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -8.515 7.772 7.112 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -5.088 7.887 7.943 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -6.731 8.288 8.454 1.00 4.21 H new ATOM 381 N HIS A 81 -6.846 3.416 0.048 1.00 0.41 N ATOM 382 CA HIS A 81 -7.831 3.232 -1.015 1.00 0.53 C ATOM 383 C HIS A 81 -8.645 1.957 -0.774 1.00 0.51 C ATOM 384 O HIS A 81 -9.619 1.681 -1.471 1.00 0.64 O ATOM 385 CB HIS A 81 -7.138 3.175 -2.384 1.00 0.65 C ATOM 386 CG HIS A 81 -8.085 3.174 -3.547 1.00 1.29 C ATOM 387 ND1 HIS A 81 -8.243 2.097 -4.392 1.00 2.21 N ATOM 388 CD2 HIS A 81 -8.919 4.136 -4.007 1.00 1.98 C ATOM 389 CE1 HIS A 81 -9.131 2.395 -5.319 1.00 2.90 C ATOM 390 NE2 HIS A 81 -9.557 3.627 -5.109 1.00 2.72 N ATOM 0 H HIS A 81 -5.903 3.111 -0.193 1.00 0.41 H new ATOM 0 HA HIS A 81 -8.511 4.083 -1.007 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -6.467 4.029 -2.476 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -6.521 2.278 -2.430 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -9.056 5.121 -3.585 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -9.455 1.742 -6.116 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -10.248 4.120 -5.674 1.00 2.72 H new ATOM 399 N HIS A 82 -8.241 1.186 0.229 1.00 0.45 N ATOM 400 CA HIS A 82 -8.927 -0.054 0.581 1.00 0.51 C ATOM 401 C HIS A 82 -9.974 0.190 1.664 1.00 0.76 C ATOM 402 O HIS A 82 -10.413 -0.741 2.339 1.00 0.92 O ATOM 403 CB HIS A 82 -7.918 -1.112 1.047 1.00 0.46 C ATOM 404 CG HIS A 82 -7.261 -1.856 -0.075 1.00 0.37 C ATOM 405 ND1 HIS A 82 -7.721 -3.054 -0.582 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.156 -1.549 -0.791 1.00 0.71 C ATOM 407 CE1 HIS A 82 -6.897 -3.426 -1.575 1.00 0.51 C ATOM 408 NE2 HIS A 82 -5.934 -2.542 -1.739 1.00 0.61 N ATOM 0 H HIS A 82 -7.436 1.399 0.817 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.436 -0.423 -0.310 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.149 -0.627 1.649 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.427 -1.826 1.695 1.00 0.46 H new ATOM 0 HD2 HIS A 82 -5.543 -0.671 -0.649 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.009 -4.327 -2.160 1.00 0.51 H new ATOM 0 HE2 HIS A 82 -5.178 -2.579 -2.423 1.00 0.61 H new