USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 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= -0.149 K(o=0.72,f=-0.025) USER MOD Set 1.2: A 77 ASN : amide:sc= 0.864 K(o=0.72,f=-7.1!) USER MOD Set 2.1: A 62 CYS SG : rot -148:sc= -2.04! USER MOD Set 2.2: A 65 CYS SG : rot -127:sc= 0.544 USER MOD Set 2.3: A 78 HIS : no HD1:sc= -1.54 K(o=-6.1,f=-19!) USER MOD Set 2.4: A 82 HIS : no HE2:sc= -3.06! K(o=-6.1!,f=-7.7) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 166:sc= -0.0206 (180deg=-0.216) USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 81 HIS : no HD1:sc= -0.438 X(o=-0.44,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 37 N TYR A 60 7.348 -3.469 1.913 1.00 0.55 N ATOM 38 CA TYR A 60 6.132 -2.676 1.955 1.00 0.38 C ATOM 39 C TYR A 60 5.100 -3.279 1.022 1.00 0.31 C ATOM 40 O TYR A 60 5.024 -2.910 -0.147 1.00 0.36 O ATOM 41 CB TYR A 60 6.418 -1.234 1.530 1.00 0.57 C ATOM 42 CG TYR A 60 7.259 -0.445 2.504 1.00 0.78 C ATOM 43 CD1 TYR A 60 8.599 -0.745 2.699 1.00 1.01 C ATOM 44 CD2 TYR A 60 6.714 0.616 3.208 1.00 0.90 C ATOM 45 CE1 TYR A 60 9.377 -0.008 3.567 1.00 1.21 C ATOM 46 CE2 TYR A 60 7.485 1.360 4.085 1.00 1.14 C ATOM 47 CZ TYR A 60 8.818 1.040 4.261 1.00 1.25 C ATOM 48 OH TYR A 60 9.602 1.779 5.114 1.00 1.48 O ATOM 0 HA TYR A 60 5.751 -2.674 2.976 1.00 0.38 H new ATOM 0 HB2 TYR A 60 6.922 -1.247 0.564 1.00 0.57 H new ATOM 0 HB3 TYR A 60 5.469 -0.716 1.388 1.00 0.57 H new ATOM 0 HD1 TYR A 60 9.041 -1.571 2.161 1.00 1.01 H new ATOM 0 HD2 TYR A 60 5.672 0.867 3.071 1.00 0.90 H new ATOM 0 HE1 TYR A 60 10.420 -0.252 3.701 1.00 1.21 H new ATOM 0 HE2 TYR A 60 7.048 2.185 4.628 1.00 1.14 H new ATOM 0 HH TYR A 60 9.061 2.484 5.528 1.00 1.48 H new ATOM 58 N VAL A 61 4.313 -4.208 1.531 1.00 0.28 N ATOM 59 CA VAL A 61 3.315 -4.867 0.722 1.00 0.24 C ATOM 60 C VAL A 61 1.936 -4.689 1.331 1.00 0.23 C ATOM 61 O VAL A 61 1.776 -4.691 2.551 1.00 0.32 O ATOM 62 CB VAL A 61 3.616 -6.372 0.576 1.00 0.31 C ATOM 63 CG1 VAL A 61 2.668 -7.006 -0.419 1.00 0.91 C ATOM 64 CG2 VAL A 61 5.053 -6.591 0.146 1.00 1.04 C ATOM 0 H VAL A 61 4.348 -4.521 2.501 1.00 0.28 H new ATOM 0 HA VAL A 61 3.340 -4.408 -0.266 1.00 0.24 H new ATOM 0 HB VAL A 61 3.471 -6.846 1.547 1.00 0.31 H new ATOM 0 HG11 VAL A 61 2.894 -8.068 -0.511 1.00 0.91 H new ATOM 0 HG12 VAL A 61 1.642 -6.882 -0.074 1.00 0.91 H new ATOM 0 HG13 VAL A 61 2.785 -6.525 -1.390 1.00 0.91 H new ATOM 0 HG21 VAL A 61 5.245 -7.660 0.049 1.00 1.04 H new ATOM 0 HG22 VAL A 61 5.224 -6.103 -0.813 1.00 1.04 H new ATOM 0 HG23 VAL A 61 5.725 -6.168 0.893 1.00 1.04 H new ATOM 74 N CYS A 62 0.948 -4.522 0.473 1.00 0.19 N ATOM 75 CA CYS A 62 -0.429 -4.420 0.909 1.00 0.24 C ATOM 76 C CYS A 62 -0.937 -5.795 1.309 1.00 0.27 C ATOM 77 O CYS A 62 -1.141 -6.662 0.460 1.00 0.26 O ATOM 78 CB CYS A 62 -1.314 -3.854 -0.203 1.00 0.23 C ATOM 79 SG CYS A 62 -3.030 -3.644 0.263 1.00 0.38 S ATOM 0 H CYS A 62 1.076 -4.454 -0.537 1.00 0.19 H new ATOM 0 HA CYS A 62 -0.472 -3.744 1.763 1.00 0.24 H new ATOM 0 HB2 CYS A 62 -0.913 -2.890 -0.516 1.00 0.23 H new ATOM 0 HB3 CYS A 62 -1.262 -4.517 -1.067 1.00 0.23 H new ATOM 0 HG CYS A 62 -3.788 -3.827 -0.777 1.00 0.38 H new ATOM 84 N GLU A 63 -1.135 -5.988 2.602 1.00 0.42 N ATOM 85 CA GLU A 63 -1.647 -7.248 3.128 1.00 0.54 C ATOM 86 C GLU A 63 -3.031 -7.555 2.561 1.00 0.46 C ATOM 87 O GLU A 63 -3.457 -8.711 2.514 1.00 0.50 O ATOM 88 CB GLU A 63 -1.723 -7.174 4.653 1.00 0.80 C ATOM 89 CG GLU A 63 -0.383 -6.915 5.318 1.00 1.71 C ATOM 90 CD GLU A 63 0.561 -8.090 5.202 1.00 2.18 C ATOM 91 OE1 GLU A 63 1.225 -8.226 4.157 1.00 2.53 O ATOM 92 OE2 GLU A 63 0.641 -8.886 6.166 1.00 2.79 O ATOM 0 H GLU A 63 -0.948 -5.283 3.315 1.00 0.42 H new ATOM 0 HA GLU A 63 -0.968 -8.047 2.830 1.00 0.54 H new ATOM 0 HB2 GLU A 63 -2.418 -6.383 4.936 1.00 0.80 H new ATOM 0 HB3 GLU A 63 -2.133 -8.110 5.034 1.00 0.80 H new ATOM 0 HG2 GLU A 63 0.079 -6.037 4.866 1.00 1.71 H new ATOM 0 HG3 GLU A 63 -0.543 -6.685 6.371 1.00 1.71 H new ATOM 99 N ARG A 64 -3.721 -6.511 2.120 1.00 0.40 N ATOM 100 CA ARG A 64 -5.102 -6.630 1.720 1.00 0.39 C ATOM 101 C ARG A 64 -5.278 -7.026 0.248 1.00 0.32 C ATOM 102 O ARG A 64 -6.255 -7.695 -0.078 1.00 0.45 O ATOM 103 CB ARG A 64 -5.836 -5.327 2.016 1.00 0.50 C ATOM 104 CG ARG A 64 -5.621 -4.825 3.434 1.00 0.63 C ATOM 105 CD ARG A 64 -6.611 -3.731 3.800 1.00 0.82 C ATOM 106 NE ARG A 64 -6.262 -3.072 5.060 1.00 1.53 N ATOM 107 CZ ARG A 64 -6.968 -2.082 5.609 1.00 1.79 C ATOM 108 NH1 ARG A 64 -8.113 -1.687 5.061 1.00 1.41 N ATOM 109 NH2 ARG A 64 -6.534 -1.501 6.722 1.00 2.77 N ATOM 0 H ARG A 64 -3.337 -5.570 2.033 1.00 0.40 H new ATOM 0 HA ARG A 64 -5.534 -7.443 2.304 1.00 0.39 H new ATOM 0 HB2 ARG A 64 -5.504 -4.563 1.313 1.00 0.50 H new ATOM 0 HB3 ARG A 64 -6.903 -5.473 1.847 1.00 0.50 H new ATOM 0 HG2 ARG A 64 -5.722 -5.655 4.133 1.00 0.63 H new ATOM 0 HG3 ARG A 64 -4.605 -4.445 3.535 1.00 0.63 H new ATOM 0 HD2 ARG A 64 -6.644 -2.990 3.001 1.00 0.82 H new ATOM 0 HD3 ARG A 64 -7.610 -4.159 3.880 1.00 0.82 H new ATOM 0 HE ARG A 64 -5.426 -3.390 5.549 1.00 1.53 H new ATOM 0 HH11 ARG A 64 -8.457 -2.142 4.215 1.00 1.41 H new ATOM 0 HH12 ARG A 64 -8.647 -0.929 5.486 1.00 1.41 H new ATOM 0 HH21 ARG A 64 -5.664 -1.812 7.154 1.00 2.77 H new ATOM 0 HH22 ARG A 64 -7.071 -0.744 7.145 1.00 2.77 H new ATOM 123 N CYS A 65 -4.378 -6.625 -0.663 1.00 0.22 N ATOM 124 CA CYS A 65 -4.579 -7.031 -2.058 1.00 0.22 C ATOM 125 C CYS A 65 -3.306 -7.584 -2.703 1.00 0.19 C ATOM 126 O CYS A 65 -3.323 -7.996 -3.864 1.00 0.34 O ATOM 127 CB CYS A 65 -5.145 -5.877 -2.888 1.00 0.30 C ATOM 128 SG CYS A 65 -3.974 -4.548 -3.181 1.00 0.37 S ATOM 0 H CYS A 65 -3.553 -6.055 -0.476 1.00 0.22 H new ATOM 0 HA CYS A 65 -5.305 -7.843 -2.042 1.00 0.22 H new ATOM 0 HB2 CYS A 65 -5.486 -6.266 -3.848 1.00 0.30 H new ATOM 0 HB3 CYS A 65 -6.020 -5.472 -2.379 1.00 0.30 H new ATOM 0 HG CYS A 65 -4.499 -3.418 -2.811 1.00 0.37 H new ATOM 133 N GLY A 66 -2.204 -7.590 -1.960 1.00 0.14 N ATOM 134 CA GLY A 66 -0.992 -8.232 -2.442 1.00 0.19 C ATOM 135 C GLY A 66 -0.047 -7.302 -3.180 1.00 0.22 C ATOM 136 O GLY A 66 1.096 -7.669 -3.451 1.00 0.43 O ATOM 0 H GLY A 66 -2.127 -7.164 -1.036 1.00 0.14 H new ATOM 0 HA2 GLY A 66 -0.465 -8.670 -1.595 1.00 0.19 H new ATOM 0 HA3 GLY A 66 -1.268 -9.052 -3.105 1.00 0.19 H new ATOM 140 N LYS A 67 -0.505 -6.102 -3.508 1.00 0.18 N ATOM 141 CA LYS A 67 0.340 -5.161 -4.239 1.00 0.22 C ATOM 142 C LYS A 67 1.277 -4.430 -3.292 1.00 0.21 C ATOM 143 O LYS A 67 0.897 -4.073 -2.182 1.00 0.28 O ATOM 144 CB LYS A 67 -0.500 -4.167 -5.039 1.00 0.30 C ATOM 145 CG LYS A 67 -1.302 -4.822 -6.149 1.00 0.42 C ATOM 146 CD LYS A 67 -0.428 -5.708 -7.020 1.00 1.31 C ATOM 147 CE LYS A 67 -1.221 -6.316 -8.162 1.00 1.76 C ATOM 148 NZ LYS A 67 -1.731 -5.284 -9.099 1.00 2.07 N ATOM 0 H LYS A 67 -1.439 -5.759 -3.286 1.00 0.18 H new ATOM 0 HA LYS A 67 0.942 -5.734 -4.944 1.00 0.22 H new ATOM 0 HB2 LYS A 67 -1.181 -3.650 -4.363 1.00 0.30 H new ATOM 0 HB3 LYS A 67 0.156 -3.411 -5.470 1.00 0.30 H new ATOM 0 HG2 LYS A 67 -2.107 -5.416 -5.716 1.00 0.42 H new ATOM 0 HG3 LYS A 67 -1.769 -4.053 -6.764 1.00 0.42 H new ATOM 0 HD2 LYS A 67 0.400 -5.124 -7.421 1.00 1.31 H new ATOM 0 HD3 LYS A 67 0.007 -6.502 -6.413 1.00 1.31 H new ATOM 0 HE2 LYS A 67 -0.591 -7.019 -8.706 1.00 1.76 H new ATOM 0 HE3 LYS A 67 -2.059 -6.885 -7.759 1.00 1.76 H new ATOM 0 HZ1 LYS A 67 -2.055 -5.741 -9.975 1.00 2.07 H new ATOM 0 HZ2 LYS A 67 -2.525 -4.777 -8.658 1.00 2.07 H new ATOM 0 HZ3 LYS A 67 -0.970 -4.610 -9.321 1.00 2.07 H new ATOM 162 N ARG A 68 2.503 -4.211 -3.733 1.00 0.30 N ATOM 163 CA ARG A 68 3.528 -3.653 -2.876 1.00 0.34 C ATOM 164 C ARG A 68 4.104 -2.348 -3.423 1.00 0.26 C ATOM 165 O ARG A 68 3.877 -1.984 -4.580 1.00 0.31 O ATOM 166 CB ARG A 68 4.631 -4.676 -2.676 1.00 0.56 C ATOM 167 CG ARG A 68 5.147 -5.276 -3.958 1.00 0.83 C ATOM 168 CD ARG A 68 6.352 -6.166 -3.709 1.00 0.81 C ATOM 169 NE ARG A 68 6.693 -6.971 -4.877 1.00 1.47 N ATOM 170 CZ ARG A 68 7.886 -7.515 -5.081 1.00 2.02 C ATOM 171 NH1 ARG A 68 8.872 -7.301 -4.219 1.00 2.22 N ATOM 172 NH2 ARG A 68 8.097 -8.268 -6.155 1.00 2.91 N ATOM 0 H ARG A 68 2.812 -4.413 -4.684 1.00 0.30 H new ATOM 0 HA ARG A 68 3.065 -3.413 -1.919 1.00 0.34 H new ATOM 0 HB2 ARG A 68 5.460 -4.204 -2.148 1.00 0.56 H new ATOM 0 HB3 ARG A 68 4.259 -5.476 -2.036 1.00 0.56 H new ATOM 0 HG2 ARG A 68 4.356 -5.856 -4.434 1.00 0.83 H new ATOM 0 HG3 ARG A 68 5.418 -4.479 -4.651 1.00 0.83 H new ATOM 0 HD2 ARG A 68 7.207 -5.549 -3.433 1.00 0.81 H new ATOM 0 HD3 ARG A 68 6.148 -6.823 -2.864 1.00 0.81 H new ATOM 0 HE ARG A 68 5.970 -7.125 -5.580 1.00 1.47 H new ATOM 0 HH11 ARG A 68 8.714 -6.717 -3.398 1.00 2.22 H new ATOM 0 HH12 ARG A 68 9.788 -7.720 -4.378 1.00 2.22 H new ATOM 0 HH21 ARG A 68 7.342 -8.428 -6.822 1.00 2.91 H new ATOM 0 HH22 ARG A 68 9.014 -8.686 -6.312 1.00 2.91 H new ATOM 186 N PHE A 69 4.867 -1.670 -2.571 1.00 0.24 N ATOM 187 CA PHE A 69 5.394 -0.342 -2.832 1.00 0.23 C ATOM 188 C PHE A 69 6.759 -0.203 -2.192 1.00 0.26 C ATOM 189 O PHE A 69 7.261 -1.128 -1.550 1.00 0.46 O ATOM 190 CB PHE A 69 4.441 0.719 -2.275 1.00 0.29 C ATOM 191 CG PHE A 69 3.187 0.864 -3.086 1.00 0.32 C ATOM 192 CD1 PHE A 69 2.078 0.087 -2.807 1.00 0.40 C ATOM 193 CD2 PHE A 69 3.112 1.783 -4.116 1.00 0.43 C ATOM 194 CE1 PHE A 69 0.915 0.227 -3.536 1.00 0.48 C ATOM 195 CE2 PHE A 69 1.953 1.931 -4.844 1.00 0.53 C ATOM 196 CZ PHE A 69 0.886 1.116 -4.614 1.00 0.52 C ATOM 0 H PHE A 69 5.140 -2.040 -1.661 1.00 0.24 H new ATOM 0 HA PHE A 69 5.487 -0.198 -3.908 1.00 0.23 H new ATOM 0 HB2 PHE A 69 4.176 0.460 -1.250 1.00 0.29 H new ATOM 0 HB3 PHE A 69 4.956 1.679 -2.238 1.00 0.29 H new ATOM 0 HD1 PHE A 69 2.123 -0.639 -2.008 1.00 0.40 H new ATOM 0 HD2 PHE A 69 3.972 2.392 -4.352 1.00 0.43 H new ATOM 0 HE1 PHE A 69 0.036 -0.344 -3.276 1.00 0.48 H new ATOM 0 HE2 PHE A 69 1.889 2.698 -5.602 1.00 0.53 H new ATOM 0 HZ PHE A 69 0.022 1.157 -5.261 1.00 0.52 H new ATOM 206 N VAL A 70 7.356 0.948 -2.393 1.00 0.25 N ATOM 207 CA VAL A 70 8.634 1.275 -1.830 1.00 0.31 C ATOM 208 C VAL A 70 8.446 2.431 -0.861 1.00 0.27 C ATOM 209 O VAL A 70 9.211 2.622 0.088 1.00 0.33 O ATOM 210 CB VAL A 70 9.617 1.655 -2.961 1.00 0.42 C ATOM 211 CG1 VAL A 70 10.718 2.556 -2.454 1.00 0.55 C ATOM 212 CG2 VAL A 70 10.199 0.405 -3.605 1.00 0.71 C ATOM 0 H VAL A 70 6.956 1.693 -2.963 1.00 0.25 H new ATOM 0 HA VAL A 70 9.050 0.421 -1.296 1.00 0.31 H new ATOM 0 HB VAL A 70 9.059 2.207 -3.717 1.00 0.42 H new ATOM 0 HG11 VAL A 70 11.392 2.804 -3.274 1.00 0.55 H new ATOM 0 HG12 VAL A 70 10.283 3.471 -2.052 1.00 0.55 H new ATOM 0 HG13 VAL A 70 11.275 2.044 -1.669 1.00 0.55 H new ATOM 0 HG21 VAL A 70 10.889 0.692 -4.399 1.00 0.71 H new ATOM 0 HG22 VAL A 70 10.733 -0.177 -2.853 1.00 0.71 H new ATOM 0 HG23 VAL A 70 9.393 -0.197 -4.025 1.00 0.71 H new ATOM 222 N GLN A 71 7.378 3.177 -1.091 1.00 0.22 N ATOM 223 CA GLN A 71 7.097 4.358 -0.341 1.00 0.22 C ATOM 224 C GLN A 71 6.105 4.033 0.760 1.00 0.21 C ATOM 225 O GLN A 71 5.055 3.449 0.497 1.00 0.20 O ATOM 226 CB GLN A 71 6.516 5.379 -1.305 1.00 0.29 C ATOM 227 CG GLN A 71 7.393 5.598 -2.524 1.00 0.48 C ATOM 228 CD GLN A 71 6.910 6.730 -3.413 1.00 1.22 C ATOM 229 OE1 GLN A 71 6.297 7.692 -2.951 1.00 1.90 O ATOM 230 NE2 GLN A 71 7.188 6.618 -4.702 1.00 1.98 N ATOM 0 H GLN A 71 6.687 2.966 -1.811 1.00 0.22 H new ATOM 0 HA GLN A 71 7.998 4.755 0.125 1.00 0.22 H new ATOM 0 HB2 GLN A 71 5.529 5.048 -1.627 1.00 0.29 H new ATOM 0 HB3 GLN A 71 6.380 6.327 -0.785 1.00 0.29 H new ATOM 0 HG2 GLN A 71 8.411 5.810 -2.198 1.00 0.48 H new ATOM 0 HG3 GLN A 71 7.430 4.678 -3.107 1.00 0.48 H new ATOM 0 HE21 GLN A 71 7.699 5.804 -5.045 1.00 1.98 H new ATOM 0 HE22 GLN A 71 6.892 7.345 -5.353 1.00 1.98 H new ATOM 239 N SER A 72 6.446 4.407 1.987 1.00 0.28 N ATOM 240 CA SER A 72 5.565 4.190 3.122 1.00 0.34 C ATOM 241 C SER A 72 4.283 4.976 2.925 1.00 0.28 C ATOM 242 O SER A 72 3.184 4.470 3.160 1.00 0.33 O ATOM 243 CB SER A 72 6.253 4.609 4.427 1.00 0.46 C ATOM 244 OG SER A 72 5.428 4.349 5.551 1.00 1.52 O ATOM 0 H SER A 72 7.329 4.863 2.219 1.00 0.28 H new ATOM 0 HA SER A 72 5.328 3.128 3.190 1.00 0.34 H new ATOM 0 HB2 SER A 72 7.195 4.071 4.533 1.00 0.46 H new ATOM 0 HB3 SER A 72 6.495 5.671 4.388 1.00 0.46 H new ATOM 0 HG SER A 72 5.893 4.625 6.369 1.00 1.52 H new ATOM 250 N SER A 73 4.434 6.209 2.462 1.00 0.25 N ATOM 251 CA SER A 73 3.299 7.061 2.181 1.00 0.29 C ATOM 252 C SER A 73 2.455 6.451 1.071 1.00 0.24 C ATOM 253 O SER A 73 1.237 6.394 1.181 1.00 0.24 O ATOM 254 CB SER A 73 3.770 8.466 1.790 1.00 0.39 C ATOM 255 OG SER A 73 2.674 9.314 1.481 1.00 1.39 O ATOM 0 H SER A 73 5.340 6.639 2.274 1.00 0.25 H new ATOM 0 HA SER A 73 2.688 7.144 3.080 1.00 0.29 H new ATOM 0 HB2 SER A 73 4.347 8.898 2.608 1.00 0.39 H new ATOM 0 HB3 SER A 73 4.436 8.402 0.929 1.00 0.39 H new ATOM 0 HG SER A 73 3.007 10.203 1.237 1.00 1.39 H new ATOM 261 N GLN A 74 3.114 5.924 0.040 1.00 0.21 N ATOM 262 CA GLN A 74 2.415 5.437 -1.134 1.00 0.22 C ATOM 263 C GLN A 74 1.710 4.141 -0.786 1.00 0.17 C ATOM 264 O GLN A 74 0.636 3.840 -1.297 1.00 0.16 O ATOM 265 CB GLN A 74 3.407 5.220 -2.277 1.00 0.26 C ATOM 266 CG GLN A 74 2.765 4.934 -3.618 1.00 0.95 C ATOM 267 CD GLN A 74 1.868 6.056 -4.096 1.00 1.40 C ATOM 268 OE1 GLN A 74 0.670 6.071 -3.822 1.00 2.23 O ATOM 269 NE2 GLN A 74 2.443 7.004 -4.816 1.00 1.85 N ATOM 0 H GLN A 74 4.129 5.826 -0.000 1.00 0.21 H new ATOM 0 HA GLN A 74 1.676 6.171 -1.457 1.00 0.22 H new ATOM 0 HB2 GLN A 74 4.034 6.106 -2.370 1.00 0.26 H new ATOM 0 HB3 GLN A 74 4.064 4.390 -2.018 1.00 0.26 H new ATOM 0 HG2 GLN A 74 3.546 4.760 -4.359 1.00 0.95 H new ATOM 0 HG3 GLN A 74 2.182 4.016 -3.547 1.00 0.95 H new ATOM 0 HE21 GLN A 74 3.441 6.954 -5.021 1.00 1.85 H new ATOM 0 HE22 GLN A 74 1.889 7.785 -5.166 1.00 1.85 H new ATOM 278 N LEU A 75 2.331 3.394 0.111 1.00 0.19 N ATOM 279 CA LEU A 75 1.766 2.161 0.620 1.00 0.22 C ATOM 280 C LEU A 75 0.490 2.448 1.383 1.00 0.18 C ATOM 281 O LEU A 75 -0.574 1.912 1.068 1.00 0.20 O ATOM 282 CB LEU A 75 2.789 1.467 1.531 1.00 0.36 C ATOM 283 CG LEU A 75 2.257 0.282 2.326 1.00 0.75 C ATOM 284 CD1 LEU A 75 1.755 -0.775 1.379 1.00 0.54 C ATOM 285 CD2 LEU A 75 3.332 -0.276 3.239 1.00 1.87 C ATOM 0 H LEU A 75 3.242 3.628 0.506 1.00 0.19 H new ATOM 0 HA LEU A 75 1.527 1.502 -0.215 1.00 0.22 H new ATOM 0 HB2 LEU A 75 3.624 1.127 0.918 1.00 0.36 H new ATOM 0 HB3 LEU A 75 3.186 2.203 2.230 1.00 0.36 H new ATOM 0 HG LEU A 75 1.430 0.615 2.953 1.00 0.75 H new ATOM 0 HD11 LEU A 75 1.374 -1.623 1.949 1.00 0.54 H new ATOM 0 HD12 LEU A 75 0.955 -0.362 0.764 1.00 0.54 H new ATOM 0 HD13 LEU A 75 2.572 -1.106 0.737 1.00 0.54 H new ATOM 0 HD21 LEU A 75 2.932 -1.122 3.798 1.00 1.87 H new ATOM 0 HD22 LEU A 75 4.182 -0.606 2.641 1.00 1.87 H new ATOM 0 HD23 LEU A 75 3.656 0.498 3.935 1.00 1.87 H new ATOM 297 N ALA A 76 0.611 3.288 2.387 1.00 0.21 N ATOM 298 CA ALA A 76 -0.541 3.740 3.140 1.00 0.23 C ATOM 299 C ALA A 76 -1.538 4.414 2.226 1.00 0.15 C ATOM 300 O ALA A 76 -2.736 4.230 2.385 1.00 0.19 O ATOM 301 CB ALA A 76 -0.119 4.673 4.265 1.00 0.34 C ATOM 0 H ALA A 76 1.500 3.675 2.703 1.00 0.21 H new ATOM 0 HA ALA A 76 -1.022 2.870 3.588 1.00 0.23 H new ATOM 0 HB1 ALA A 76 -1.000 5.000 4.817 1.00 0.34 H new ATOM 0 HB2 ALA A 76 0.557 4.147 4.939 1.00 0.34 H new ATOM 0 HB3 ALA A 76 0.389 5.541 3.846 1.00 0.34 H new ATOM 307 N ASN A 77 -1.049 5.165 1.247 1.00 0.14 N ATOM 308 CA ASN A 77 -1.930 5.780 0.264 1.00 0.16 C ATOM 309 C ASN A 77 -2.728 4.702 -0.454 1.00 0.15 C ATOM 310 O ASN A 77 -3.943 4.809 -0.604 1.00 0.21 O ATOM 311 CB ASN A 77 -1.125 6.609 -0.742 1.00 0.23 C ATOM 312 CG ASN A 77 -1.999 7.234 -1.813 1.00 0.57 C ATOM 313 OD1 ASN A 77 -2.549 8.318 -1.622 1.00 1.32 O ATOM 314 ND2 ASN A 77 -2.113 6.570 -2.950 1.00 1.33 N ATOM 0 H ASN A 77 -0.057 5.361 1.113 1.00 0.14 H new ATOM 0 HA ASN A 77 -2.618 6.450 0.779 1.00 0.16 H new ATOM 0 HB2 ASN A 77 -0.588 7.395 -0.212 1.00 0.23 H new ATOM 0 HB3 ASN A 77 -0.376 5.974 -1.214 1.00 0.23 H new ATOM 0 HD21 ASN A 77 -2.674 6.954 -3.711 1.00 1.33 H new ATOM 0 HD22 ASN A 77 -1.640 5.674 -3.067 1.00 1.33 H new ATOM 321 N HIS A 78 -2.035 3.643 -0.850 1.00 0.13 N ATOM 322 CA HIS A 78 -2.652 2.517 -1.530 1.00 0.15 C ATOM 323 C HIS A 78 -3.755 1.899 -0.669 1.00 0.15 C ATOM 324 O HIS A 78 -4.899 1.751 -1.103 1.00 0.22 O ATOM 325 CB HIS A 78 -1.559 1.489 -1.838 1.00 0.20 C ATOM 326 CG HIS A 78 -2.045 0.174 -2.358 1.00 0.26 C ATOM 327 ND1 HIS A 78 -2.361 -0.071 -3.674 1.00 0.41 N ATOM 328 CD2 HIS A 78 -2.235 -0.993 -1.700 1.00 0.28 C ATOM 329 CE1 HIS A 78 -2.727 -1.352 -3.777 1.00 0.46 C ATOM 330 NE2 HIS A 78 -2.671 -1.962 -2.598 1.00 0.38 N ATOM 0 H HIS A 78 -1.030 3.542 -0.708 1.00 0.13 H new ATOM 0 HA HIS A 78 -3.118 2.852 -2.457 1.00 0.15 H new ATOM 0 HB2 HIS A 78 -0.875 1.919 -2.569 1.00 0.20 H new ATOM 0 HB3 HIS A 78 -0.984 1.311 -0.929 1.00 0.20 H new ATOM 0 HD2 HIS A 78 -2.074 -1.148 -0.643 1.00 0.28 H new ATOM 0 HE1 HIS A 78 -3.029 -1.829 -4.698 1.00 0.46 H new ATOM 0 HE2 HIS A 78 -2.899 -2.935 -2.394 1.00 0.38 H new ATOM 338 N ILE A 79 -3.396 1.559 0.554 1.00 0.18 N ATOM 339 CA ILE A 79 -4.292 0.876 1.472 1.00 0.26 C ATOM 340 C ILE A 79 -5.376 1.807 2.029 1.00 0.27 C ATOM 341 O ILE A 79 -6.440 1.341 2.430 1.00 0.34 O ATOM 342 CB ILE A 79 -3.471 0.241 2.601 1.00 0.48 C ATOM 343 CG1 ILE A 79 -2.474 -0.732 1.974 1.00 0.68 C ATOM 344 CG2 ILE A 79 -4.366 -0.470 3.603 1.00 0.49 C ATOM 345 CD1 ILE A 79 -1.672 -1.520 2.969 1.00 0.70 C ATOM 0 H ILE A 79 -2.472 1.749 0.942 1.00 0.18 H new ATOM 0 HA ILE A 79 -4.816 0.095 0.921 1.00 0.26 H new ATOM 0 HB ILE A 79 -2.940 1.019 3.150 1.00 0.48 H new ATOM 0 HG12 ILE A 79 -3.016 -1.425 1.331 1.00 0.68 H new ATOM 0 HG13 ILE A 79 -1.791 -0.173 1.335 1.00 0.68 H new ATOM 0 HG21 ILE A 79 -3.753 -0.909 4.390 1.00 0.49 H new ATOM 0 HG22 ILE A 79 -5.062 0.246 4.041 1.00 0.49 H new ATOM 0 HG23 ILE A 79 -4.925 -1.257 3.097 1.00 0.49 H new ATOM 0 HD11 ILE A 79 -0.990 -2.186 2.441 1.00 0.70 H new ATOM 0 HD12 ILE A 79 -1.100 -0.837 3.597 1.00 0.70 H new ATOM 0 HD13 ILE A 79 -2.344 -2.110 3.593 1.00 0.70 H new ATOM 357 N ARG A 80 -5.125 3.119 2.041 1.00 0.28 N ATOM 358 CA ARG A 80 -6.147 4.082 2.417 1.00 0.38 C ATOM 359 C ARG A 80 -7.406 3.932 1.565 1.00 0.43 C ATOM 360 O ARG A 80 -8.515 4.213 2.020 1.00 0.58 O ATOM 361 CB ARG A 80 -5.602 5.492 2.276 1.00 0.47 C ATOM 362 CG ARG A 80 -4.840 5.987 3.493 1.00 0.74 C ATOM 363 CD ARG A 80 -4.650 7.493 3.453 1.00 1.32 C ATOM 364 NE ARG A 80 -4.111 7.959 2.174 1.00 2.27 N ATOM 365 CZ ARG A 80 -3.419 9.090 2.024 1.00 3.19 C ATOM 366 NH1 ARG A 80 -3.163 9.862 3.073 1.00 3.47 N ATOM 367 NH2 ARG A 80 -2.991 9.460 0.824 1.00 4.21 N ATOM 0 H ARG A 80 -4.225 3.531 1.795 1.00 0.28 H new ATOM 0 HA ARG A 80 -6.419 3.890 3.455 1.00 0.38 H new ATOM 0 HB2 ARG A 80 -4.944 5.530 1.408 1.00 0.47 H new ATOM 0 HB3 ARG A 80 -6.430 6.172 2.078 1.00 0.47 H new ATOM 0 HG2 ARG A 80 -5.379 5.711 4.399 1.00 0.74 H new ATOM 0 HG3 ARG A 80 -3.867 5.497 3.539 1.00 0.74 H new ATOM 0 HD2 ARG A 80 -5.607 7.981 3.639 1.00 1.32 H new ATOM 0 HD3 ARG A 80 -3.978 7.792 4.257 1.00 1.32 H new ATOM 0 HE ARG A 80 -4.274 7.384 1.347 1.00 2.27 H new ATOM 0 HH11 ARG A 80 -3.496 9.592 3.999 1.00 3.47 H new ATOM 0 HH12 ARG A 80 -2.634 10.726 2.954 1.00 3.47 H new ATOM 0 HH21 ARG A 80 -3.190 8.879 0.010 1.00 4.21 H new ATOM 0 HH22 ARG A 80 -2.463 10.326 0.716 1.00 4.21 H new ATOM 381 N HIS A 81 -7.229 3.479 0.327 1.00 0.41 N ATOM 382 CA HIS A 81 -8.352 3.287 -0.581 1.00 0.53 C ATOM 383 C HIS A 81 -8.887 1.857 -0.468 1.00 0.51 C ATOM 384 O HIS A 81 -9.524 1.331 -1.380 1.00 0.64 O ATOM 385 CB HIS A 81 -7.932 3.615 -2.020 1.00 0.65 C ATOM 386 CG HIS A 81 -9.062 3.599 -3.006 1.00 1.29 C ATOM 387 ND1 HIS A 81 -10.353 3.973 -2.691 1.00 2.21 N ATOM 388 CD2 HIS A 81 -9.091 3.225 -4.306 1.00 1.98 C ATOM 389 CE1 HIS A 81 -11.121 3.828 -3.752 1.00 2.90 C ATOM 390 NE2 HIS A 81 -10.380 3.376 -4.745 1.00 2.72 N ATOM 0 H HIS A 81 -6.320 3.239 -0.068 1.00 0.41 H new ATOM 0 HA HIS A 81 -9.156 3.968 -0.302 1.00 0.53 H new ATOM 0 HB2 HIS A 81 -7.464 4.600 -2.035 1.00 0.65 H new ATOM 0 HB3 HIS A 81 -7.176 2.898 -2.339 1.00 0.65 H new ATOM 0 HD2 HIS A 81 -8.253 2.873 -4.889 1.00 1.98 H new ATOM 0 HE1 HIS A 81 -12.178 4.043 -3.800 1.00 2.90 H new ATOM 0 HE2 HIS A 81 -10.713 3.172 -5.687 1.00 2.72 H new ATOM 399 N HIS A 82 -8.607 1.225 0.658 1.00 0.45 N ATOM 400 CA HIS A 82 -9.187 -0.070 0.972 1.00 0.51 C ATOM 401 C HIS A 82 -10.274 0.093 2.015 1.00 0.76 C ATOM 402 O HIS A 82 -10.725 -0.875 2.632 1.00 0.92 O ATOM 403 CB HIS A 82 -8.120 -1.040 1.462 1.00 0.46 C ATOM 404 CG HIS A 82 -7.507 -1.862 0.386 1.00 0.37 C ATOM 405 ND1 HIS A 82 -8.044 -2.063 -0.870 1.00 0.71 N ATOM 406 CD2 HIS A 82 -6.342 -2.518 0.400 1.00 0.71 C ATOM 407 CE1 HIS A 82 -7.177 -2.821 -1.561 1.00 0.51 C ATOM 408 NE2 HIS A 82 -6.125 -3.116 -0.825 1.00 0.61 N ATOM 0 H HIS A 82 -7.978 1.589 1.374 1.00 0.45 H new ATOM 0 HA HIS A 82 -9.624 -0.484 0.063 1.00 0.51 H new ATOM 0 HB2 HIS A 82 -7.335 -0.476 1.965 1.00 0.46 H new ATOM 0 HB3 HIS A 82 -8.562 -1.704 2.205 1.00 0.46 H new ATOM 0 HD1 HIS A 82 -8.935 -1.702 -1.210 1.00 0.71 H new ATOM 0 HD2 HIS A 82 -5.671 -2.572 1.244 1.00 0.71 H new ATOM 0 HE1 HIS A 82 -7.322 -3.145 -2.581 1.00 0.51 H new