USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 314 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 34 SER OG : rot -118:sc= 1.25 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= 0.984 USER MOD Set 2.1: A 7 ASN : amide:sc= 0.603 K(o=1.7,f=-2.5) USER MOD Set 2.2: A 8 SER OG : rot 45:sc= 1.1 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -135:sc= -0.108 (180deg=-0.619) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 173:sc= -1.09 USER MOD Single : A 27 TYR OH : rot 110:sc= -0.733 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 32:sc= 0.0301 USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0591) USER MOD Single : A 40 LYS NZ :NH3+ -128:sc= 0.196 (180deg=-1.42!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 46 HIS : no HD1:sc= -0.677 X(o=-0.68,f=-0.67) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 11.724 1.178 -3.002 1.00 40.43 N ATOM 60 CA CYS A 5 13.143 1.120 -2.675 1.00 65.40 C ATOM 61 C CYS A 5 13.674 -0.305 -2.808 1.00 34.23 C ATOM 62 O CYS A 5 14.859 -0.515 -3.062 1.00 21.24 O ATOM 63 CB CYS A 5 13.382 1.634 -1.254 1.00 44.22 C ATOM 64 SG CYS A 5 12.488 0.706 0.033 1.00 12.00 S ATOM 0 HA CYS A 5 13.679 1.756 -3.379 1.00 65.40 H new ATOM 0 HB2 CYS A 5 14.450 1.594 -1.040 1.00 44.22 H new ATOM 0 HB3 CYS A 5 13.085 2.682 -1.203 1.00 44.22 H new ATOM 69 N GLU A 6 12.786 -1.280 -2.634 1.00 1.40 N ATOM 70 CA GLU A 6 13.165 -2.684 -2.734 1.00 23.12 C ATOM 71 C GLU A 6 13.809 -2.979 -4.085 1.00 44.15 C ATOM 72 O GLU A 6 14.660 -3.860 -4.200 1.00 73.54 O ATOM 73 CB GLU A 6 11.942 -3.581 -2.533 1.00 21.11 C ATOM 74 CG GLU A 6 12.203 -5.045 -2.845 1.00 70.03 C ATOM 75 CD GLU A 6 13.245 -5.660 -1.931 1.00 40.12 C ATOM 76 OE1 GLU A 6 13.019 -5.678 -0.703 1.00 4.20 O ATOM 77 OE2 GLU A 6 14.286 -6.123 -2.443 1.00 55.44 O ATOM 0 H GLU A 6 11.800 -1.123 -2.423 1.00 1.40 H new ATOM 0 HA GLU A 6 13.893 -2.894 -1.950 1.00 23.12 H new ATOM 0 HB2 GLU A 6 11.603 -3.493 -1.501 1.00 21.11 H new ATOM 0 HB3 GLU A 6 11.131 -3.222 -3.166 1.00 21.11 H new ATOM 0 HG2 GLU A 6 11.271 -5.603 -2.755 1.00 70.03 H new ATOM 0 HG3 GLU A 6 12.532 -5.139 -3.880 1.00 70.03 H new ATOM 84 N ASN A 7 13.396 -2.234 -5.106 1.00 64.41 N ATOM 85 CA ASN A 7 13.932 -2.416 -6.451 1.00 33.25 C ATOM 86 C ASN A 7 14.960 -1.337 -6.777 1.00 72.32 C ATOM 87 O ASN A 7 15.851 -1.544 -7.601 1.00 52.40 O ATOM 88 CB ASN A 7 12.801 -2.387 -7.480 1.00 74.15 C ATOM 89 CG ASN A 7 12.046 -1.071 -7.474 1.00 64.50 C ATOM 90 OD1 ASN A 7 12.585 -0.033 -7.858 1.00 13.24 O ATOM 91 ND2 ASN A 7 10.793 -1.110 -7.037 1.00 22.24 N ATOM 0 H ASN A 7 12.693 -1.499 -5.028 1.00 64.41 H new ATOM 0 HA ASN A 7 14.426 -3.387 -6.491 1.00 33.25 H new ATOM 0 HB2 ASN A 7 13.213 -2.561 -8.474 1.00 74.15 H new ATOM 0 HB3 ASN A 7 12.107 -3.202 -7.275 1.00 74.15 H new ATOM 0 HD21 ASN A 7 10.236 -0.256 -7.010 1.00 22.24 H new ATOM 0 HD22 ASN A 7 10.388 -1.994 -6.728 1.00 22.24 H new ATOM 98 N SER A 8 14.830 -0.187 -6.125 1.00 14.52 N ATOM 99 CA SER A 8 15.745 0.926 -6.348 1.00 0.42 C ATOM 100 C SER A 8 16.825 0.965 -5.271 1.00 42.41 C ATOM 101 O SER A 8 16.537 1.184 -4.094 1.00 20.24 O ATOM 102 CB SER A 8 14.978 2.250 -6.365 1.00 32.12 C ATOM 103 OG SER A 8 14.053 2.289 -7.438 1.00 12.44 O ATOM 0 H SER A 8 14.100 -0.001 -5.438 1.00 14.52 H new ATOM 0 HA SER A 8 16.225 0.781 -7.316 1.00 0.42 H new ATOM 0 HB2 SER A 8 14.450 2.380 -5.420 1.00 32.12 H new ATOM 0 HB3 SER A 8 15.680 3.079 -6.455 1.00 32.12 H new ATOM 0 HG SER A 8 13.568 1.439 -7.483 1.00 12.44 H new ATOM 109 N LEU A 9 18.070 0.752 -5.683 1.00 11.00 N ATOM 110 CA LEU A 9 19.195 0.762 -4.755 1.00 4.52 C ATOM 111 C LEU A 9 19.438 2.166 -4.209 1.00 31.12 C ATOM 112 O LEU A 9 19.800 2.336 -3.044 1.00 74.34 O ATOM 113 CB LEU A 9 20.458 0.247 -5.448 1.00 1.14 C ATOM 114 CG LEU A 9 21.123 1.209 -6.433 1.00 70.21 C ATOM 115 CD1 LEU A 9 22.198 2.028 -5.736 1.00 43.03 C ATOM 116 CD2 LEU A 9 21.711 0.444 -7.610 1.00 2.21 C ATOM 0 H LEU A 9 18.326 0.570 -6.654 1.00 11.00 H new ATOM 0 HA LEU A 9 18.952 0.104 -3.921 1.00 4.52 H new ATOM 0 HB2 LEU A 9 21.187 -0.018 -4.682 1.00 1.14 H new ATOM 0 HB3 LEU A 9 20.208 -0.671 -5.980 1.00 1.14 H new ATOM 0 HG LEU A 9 20.364 1.893 -6.813 1.00 70.21 H new ATOM 0 HD11 LEU A 9 22.660 2.707 -6.453 1.00 43.03 H new ATOM 0 HD12 LEU A 9 21.749 2.605 -4.927 1.00 43.03 H new ATOM 0 HD13 LEU A 9 22.957 1.360 -5.328 1.00 43.03 H new ATOM 0 HD21 LEU A 9 22.180 1.144 -8.301 1.00 2.21 H new ATOM 0 HD22 LEU A 9 22.457 -0.264 -7.248 1.00 2.21 H new ATOM 0 HD23 LEU A 9 20.917 -0.097 -8.125 1.00 2.21 H new ATOM 128 N ARG A 10 19.234 3.169 -5.057 1.00 63.40 N ATOM 129 CA ARG A 10 19.430 4.557 -4.659 1.00 51.52 C ATOM 130 C ARG A 10 18.369 4.989 -3.650 1.00 65.52 C ATOM 131 O ARG A 10 18.680 5.618 -2.639 1.00 23.12 O ATOM 132 CB ARG A 10 19.385 5.472 -5.884 1.00 41.35 C ATOM 133 CG ARG A 10 20.754 5.763 -6.478 1.00 10.12 C ATOM 134 CD ARG A 10 20.723 6.991 -7.375 1.00 31.32 C ATOM 135 NE ARG A 10 22.061 7.390 -7.802 1.00 1.41 N ATOM 136 CZ ARG A 10 22.292 8.343 -8.699 1.00 25.42 C ATOM 137 NH1 ARG A 10 21.280 8.990 -9.260 1.00 22.42 N ATOM 138 NH2 ARG A 10 23.539 8.650 -9.036 1.00 34.33 N ATOM 0 H ARG A 10 18.933 3.046 -6.024 1.00 63.40 H new ATOM 0 HA ARG A 10 20.410 4.638 -4.188 1.00 51.52 H new ATOM 0 HB2 ARG A 10 18.757 5.012 -6.647 1.00 41.35 H new ATOM 0 HB3 ARG A 10 18.911 6.414 -5.606 1.00 41.35 H new ATOM 0 HG2 ARG A 10 21.475 5.916 -5.675 1.00 10.12 H new ATOM 0 HG3 ARG A 10 21.094 4.901 -7.052 1.00 10.12 H new ATOM 0 HD2 ARG A 10 20.109 6.784 -8.252 1.00 31.32 H new ATOM 0 HD3 ARG A 10 20.251 7.817 -6.843 1.00 31.32 H new ATOM 0 HE ARG A 10 22.862 6.911 -7.390 1.00 1.41 H new ATOM 0 HH11 ARG A 10 20.321 8.757 -9.003 1.00 22.42 H new ATOM 0 HH12 ARG A 10 21.461 9.721 -9.948 1.00 22.42 H new ATOM 0 HH21 ARG A 10 24.320 8.154 -8.606 1.00 34.33 H new ATOM 0 HH22 ARG A 10 23.716 9.381 -9.725 1.00 34.33 H new ATOM 152 N ARG A 11 17.117 4.646 -3.933 1.00 70.31 N ATOM 153 CA ARG A 11 16.011 4.999 -3.052 1.00 33.44 C ATOM 154 C ARG A 11 16.181 4.352 -1.680 1.00 73.10 C ATOM 155 O ARG A 11 15.801 4.928 -0.661 1.00 61.40 O ATOM 156 CB ARG A 11 14.680 4.566 -3.670 1.00 30.11 C ATOM 157 CG ARG A 11 13.463 5.116 -2.944 1.00 4.14 C ATOM 158 CD ARG A 11 13.260 6.594 -3.238 1.00 4.24 C ATOM 159 NE ARG A 11 11.849 6.970 -3.206 1.00 64.31 N ATOM 160 CZ ARG A 11 11.147 7.095 -2.086 1.00 1.14 C ATOM 161 NH1 ARG A 11 11.722 6.876 -0.911 1.00 50.40 N ATOM 162 NH2 ARG A 11 9.867 7.440 -2.139 1.00 10.44 N ATOM 0 H ARG A 11 16.843 4.124 -4.765 1.00 70.31 H new ATOM 0 HA ARG A 11 16.011 6.082 -2.927 1.00 33.44 H new ATOM 0 HB2 ARG A 11 14.649 4.891 -4.710 1.00 30.11 H new ATOM 0 HB3 ARG A 11 14.628 3.477 -3.674 1.00 30.11 H new ATOM 0 HG2 ARG A 11 12.576 4.559 -3.245 1.00 4.14 H new ATOM 0 HG3 ARG A 11 13.582 4.970 -1.870 1.00 4.14 H new ATOM 0 HD2 ARG A 11 13.810 7.188 -2.508 1.00 4.24 H new ATOM 0 HD3 ARG A 11 13.676 6.829 -4.218 1.00 4.24 H new ATOM 0 HE ARG A 11 11.377 7.146 -4.093 1.00 64.31 H new ATOM 0 HH11 ARG A 11 12.706 6.611 -0.866 1.00 50.40 H new ATOM 0 HH12 ARG A 11 11.180 6.973 -0.052 1.00 50.40 H new ATOM 0 HH21 ARG A 11 9.421 7.609 -3.041 1.00 10.44 H new ATOM 0 HH22 ARG A 11 9.329 7.536 -1.278 1.00 10.44 H new ATOM 176 N GLU A 12 16.753 3.152 -1.664 1.00 3.31 N ATOM 177 CA GLU A 12 16.972 2.428 -0.418 1.00 32.44 C ATOM 178 C GLU A 12 18.079 3.080 0.404 1.00 5.43 C ATOM 179 O GLU A 12 17.927 3.300 1.606 1.00 2.53 O ATOM 180 CB GLU A 12 17.329 0.968 -0.706 1.00 74.13 C ATOM 181 CG GLU A 12 17.026 0.028 0.448 1.00 20.42 C ATOM 182 CD GLU A 12 17.960 -1.166 0.489 1.00 63.14 C ATOM 183 OE1 GLU A 12 19.172 -0.964 0.712 1.00 62.54 O ATOM 184 OE2 GLU A 12 17.479 -2.302 0.297 1.00 34.43 O ATOM 0 H GLU A 12 17.073 2.661 -2.499 1.00 3.31 H new ATOM 0 HA GLU A 12 16.047 2.462 0.158 1.00 32.44 H new ATOM 0 HB2 GLU A 12 16.781 0.636 -1.588 1.00 74.13 H new ATOM 0 HB3 GLU A 12 18.390 0.903 -0.947 1.00 74.13 H new ATOM 0 HG2 GLU A 12 17.101 0.576 1.387 1.00 20.42 H new ATOM 0 HG3 GLU A 12 15.997 -0.323 0.365 1.00 20.42 H new ATOM 191 N ILE A 13 19.193 3.387 -0.252 1.00 62.45 N ATOM 192 CA ILE A 13 20.326 4.014 0.417 1.00 51.34 C ATOM 193 C ILE A 13 19.966 5.411 0.913 1.00 65.34 C ATOM 194 O ILE A 13 20.537 5.901 1.887 1.00 64.54 O ATOM 195 CB ILE A 13 21.547 4.112 -0.516 1.00 64.24 C ATOM 196 CG1 ILE A 13 21.967 2.719 -0.990 1.00 23.30 C ATOM 197 CG2 ILE A 13 22.701 4.806 0.192 1.00 52.41 C ATOM 198 CD1 ILE A 13 22.758 2.732 -2.280 1.00 32.34 C ATOM 0 H ILE A 13 19.335 3.212 -1.247 1.00 62.45 H new ATOM 0 HA ILE A 13 20.580 3.382 1.268 1.00 51.34 H new ATOM 0 HB ILE A 13 21.272 4.705 -1.388 1.00 64.24 H new ATOM 0 HG12 ILE A 13 22.564 2.244 -0.212 1.00 23.30 H new ATOM 0 HG13 ILE A 13 21.076 2.106 -1.126 1.00 23.30 H new ATOM 0 HG21 ILE A 13 23.556 4.867 -0.481 1.00 52.41 H new ATOM 0 HG22 ILE A 13 22.397 5.811 0.485 1.00 52.41 H new ATOM 0 HG23 ILE A 13 22.978 4.238 1.080 1.00 52.41 H new ATOM 0 HD11 ILE A 13 23.022 1.711 -2.555 1.00 32.34 H new ATOM 0 HD12 ILE A 13 22.156 3.177 -3.072 1.00 32.34 H new ATOM 0 HD13 ILE A 13 23.667 3.317 -2.143 1.00 32.34 H new ATOM 210 N ALA A 14 19.015 6.046 0.237 1.00 52.13 N ATOM 211 CA ALA A 14 18.576 7.385 0.611 1.00 70.21 C ATOM 212 C ALA A 14 17.804 7.362 1.926 1.00 61.11 C ATOM 213 O ALA A 14 18.112 8.113 2.852 1.00 41.14 O ATOM 214 CB ALA A 14 17.722 7.988 -0.494 1.00 51.42 C ATOM 0 H ALA A 14 18.533 5.655 -0.573 1.00 52.13 H new ATOM 0 HA ALA A 14 19.461 8.005 0.750 1.00 70.21 H new ATOM 0 HB1 ALA A 14 17.401 8.988 -0.201 1.00 51.42 H new ATOM 0 HB2 ALA A 14 18.305 8.049 -1.413 1.00 51.42 H new ATOM 0 HB3 ALA A 14 16.847 7.360 -0.661 1.00 51.42 H new ATOM 220 N CYS A 15 16.799 6.496 2.002 1.00 61.14 N ATOM 221 CA CYS A 15 15.982 6.376 3.203 1.00 74.54 C ATOM 222 C CYS A 15 16.803 5.830 4.367 1.00 31.32 C ATOM 223 O CYS A 15 16.541 6.145 5.527 1.00 33.11 O ATOM 224 CB CYS A 15 14.782 5.464 2.939 1.00 74.31 C ATOM 225 SG CYS A 15 13.324 6.328 2.272 1.00 55.05 S ATOM 0 H CYS A 15 16.531 5.867 1.245 1.00 61.14 H new ATOM 0 HA CYS A 15 15.623 7.370 3.469 1.00 74.54 H new ATOM 0 HB2 CYS A 15 15.080 4.683 2.239 1.00 74.31 H new ATOM 0 HB3 CYS A 15 14.504 4.969 3.869 1.00 74.31 H new ATOM 230 N GLY A 16 17.799 5.009 4.048 1.00 30.43 N ATOM 231 CA GLY A 16 18.644 4.432 5.078 1.00 54.01 C ATOM 232 C GLY A 16 19.303 5.486 5.944 1.00 4.53 C ATOM 233 O GLY A 16 19.334 5.362 7.168 1.00 23.12 O ATOM 0 H GLY A 16 18.036 4.733 3.095 1.00 30.43 H new ATOM 0 HA2 GLY A 16 18.046 3.772 5.706 1.00 54.01 H new ATOM 0 HA3 GLY A 16 19.413 3.817 4.611 1.00 54.01 H new ATOM 237 N GLN A 17 19.834 6.526 5.308 1.00 35.00 N ATOM 238 CA GLN A 17 20.498 7.605 6.030 1.00 61.24 C ATOM 239 C GLN A 17 19.500 8.392 6.872 1.00 52.33 C ATOM 240 O GLN A 17 19.676 8.545 8.081 1.00 74.21 O ATOM 241 CB GLN A 17 21.207 8.541 5.050 1.00 43.13 C ATOM 242 CG GLN A 17 22.379 7.893 4.329 1.00 55.42 C ATOM 243 CD GLN A 17 23.120 8.864 3.431 1.00 3.12 C ATOM 244 OE1 GLN A 17 24.298 9.151 3.647 1.00 62.00 O ATOM 245 NE2 GLN A 17 22.433 9.376 2.417 1.00 63.14 N ATOM 0 H GLN A 17 19.817 6.644 4.295 1.00 35.00 H new ATOM 0 HA GLN A 17 21.237 7.161 6.697 1.00 61.24 H new ATOM 0 HB2 GLN A 17 20.487 8.893 4.312 1.00 43.13 H new ATOM 0 HB3 GLN A 17 21.564 9.417 5.591 1.00 43.13 H new ATOM 0 HG2 GLN A 17 23.071 7.483 5.064 1.00 55.42 H new ATOM 0 HG3 GLN A 17 22.016 7.056 3.732 1.00 55.42 H new ATOM 0 HE21 GLN A 17 21.458 9.110 2.275 1.00 63.14 H new ATOM 0 HE22 GLN A 17 22.880 10.035 1.780 1.00 63.14 H new ATOM 254 N CYS A 18 18.452 8.891 6.225 1.00 13.31 N ATOM 255 CA CYS A 18 17.425 9.664 6.913 1.00 11.24 C ATOM 256 C CYS A 18 16.813 8.859 8.056 1.00 0.44 C ATOM 257 O CYS A 18 16.403 9.419 9.073 1.00 2.25 O ATOM 258 CB CYS A 18 16.331 10.088 5.931 1.00 64.23 C ATOM 259 SG CYS A 18 16.739 11.575 4.961 1.00 72.03 S ATOM 0 H CYS A 18 18.292 8.774 5.225 1.00 13.31 H new ATOM 0 HA CYS A 18 17.895 10.555 7.329 1.00 11.24 H new ATOM 0 HB2 CYS A 18 16.133 9.263 5.246 1.00 64.23 H new ATOM 0 HB3 CYS A 18 15.410 10.270 6.486 1.00 64.23 H new ATOM 264 N ARG A 19 16.755 7.543 7.881 1.00 1.33 N ATOM 265 CA ARG A 19 16.193 6.661 8.897 1.00 53.40 C ATOM 266 C ARG A 19 16.925 6.826 10.226 1.00 52.14 C ATOM 267 O ARG A 19 16.315 6.764 11.293 1.00 23.55 O ATOM 268 CB ARG A 19 16.270 5.204 8.437 1.00 11.42 C ATOM 269 CG ARG A 19 15.864 4.205 9.508 1.00 2.44 C ATOM 270 CD ARG A 19 16.073 2.773 9.042 1.00 13.10 C ATOM 271 NE ARG A 19 16.652 1.935 10.089 1.00 54.41 N ATOM 272 CZ ARG A 19 17.893 2.076 10.540 1.00 62.22 C ATOM 273 NH1 ARG A 19 18.682 3.016 10.038 1.00 12.22 N ATOM 274 NH2 ARG A 19 18.348 1.275 11.495 1.00 61.32 N ATOM 0 H ARG A 19 17.090 7.064 7.045 1.00 1.33 H new ATOM 0 HA ARG A 19 15.148 6.934 9.042 1.00 53.40 H new ATOM 0 HB2 ARG A 19 15.627 5.072 7.567 1.00 11.42 H new ATOM 0 HB3 ARG A 19 17.289 4.986 8.117 1.00 11.42 H new ATOM 0 HG2 ARG A 19 16.446 4.383 10.412 1.00 2.44 H new ATOM 0 HG3 ARG A 19 14.816 4.355 9.768 1.00 2.44 H new ATOM 0 HD2 ARG A 19 15.118 2.351 8.727 1.00 13.10 H new ATOM 0 HD3 ARG A 19 16.727 2.767 8.170 1.00 13.10 H new ATOM 0 HE ARG A 19 16.071 1.202 10.496 1.00 54.41 H new ATOM 0 HH11 ARG A 19 18.336 3.633 9.303 1.00 12.22 H new ATOM 0 HH12 ARG A 19 19.635 3.122 10.387 1.00 12.22 H new ATOM 0 HH21 ARG A 19 17.744 0.550 11.883 1.00 61.32 H new ATOM 0 HH22 ARG A 19 19.301 1.384 11.841 1.00 61.32 H new ATOM 288 N ASP A 20 18.234 7.036 10.151 1.00 3.24 N ATOM 289 CA ASP A 20 19.050 7.210 11.348 1.00 52.52 C ATOM 290 C ASP A 20 18.968 8.646 11.857 1.00 12.20 C ATOM 291 O ASP A 20 18.623 8.887 13.014 1.00 3.52 O ATOM 292 CB ASP A 20 20.505 6.842 11.057 1.00 23.30 C ATOM 293 CG ASP A 20 21.238 6.358 12.293 1.00 71.41 C ATOM 294 OD1 ASP A 20 20.674 6.476 13.401 1.00 61.33 O ATOM 295 OD2 ASP A 20 22.376 5.861 12.152 1.00 15.35 O ATOM 0 H ASP A 20 18.753 7.090 9.275 1.00 3.24 H new ATOM 0 HA ASP A 20 18.663 6.546 12.121 1.00 52.52 H new ATOM 0 HB2 ASP A 20 20.534 6.065 10.293 1.00 23.30 H new ATOM 0 HB3 ASP A 20 21.022 7.710 10.648 1.00 23.30 H new ATOM 300 N LYS A 21 19.288 9.597 10.985 1.00 34.35 N ATOM 301 CA LYS A 21 19.250 11.009 11.345 1.00 4.22 C ATOM 302 C LYS A 21 17.883 11.393 11.903 1.00 65.11 C ATOM 303 O LYS A 21 17.774 11.866 13.034 1.00 31.01 O ATOM 304 CB LYS A 21 19.577 11.876 10.127 1.00 65.31 C ATOM 305 CG LYS A 21 21.012 11.736 9.649 1.00 43.03 C ATOM 306 CD LYS A 21 21.947 12.657 10.414 1.00 4.12 C ATOM 307 CE LYS A 21 21.758 14.110 10.004 1.00 32.44 C ATOM 308 NZ LYS A 21 22.003 14.312 8.550 1.00 72.05 N ATOM 0 H LYS A 21 19.577 9.415 10.024 1.00 34.35 H new ATOM 0 HA LYS A 21 19.999 11.181 12.118 1.00 4.22 H new ATOM 0 HB2 LYS A 21 18.904 11.611 9.312 1.00 65.31 H new ATOM 0 HB3 LYS A 21 19.385 12.920 10.373 1.00 65.31 H new ATOM 0 HG2 LYS A 21 21.338 10.703 9.770 1.00 43.03 H new ATOM 0 HG3 LYS A 21 21.066 11.964 8.584 1.00 43.03 H new ATOM 0 HD2 LYS A 21 21.766 12.553 11.484 1.00 4.12 H new ATOM 0 HD3 LYS A 21 22.980 12.359 10.235 1.00 4.12 H new ATOM 0 HE2 LYS A 21 20.745 14.428 10.249 1.00 32.44 H new ATOM 0 HE3 LYS A 21 22.437 14.741 10.578 1.00 32.44 H new ATOM 0 HZ1 LYS A 21 22.591 15.158 8.411 1.00 72.05 H new ATOM 0 HZ2 LYS A 21 22.494 13.482 8.162 1.00 72.05 H new ATOM 0 HZ3 LYS A 21 21.095 14.437 8.059 1.00 72.05 H new ATOM 322 N VAL A 22 16.843 11.185 11.102 1.00 30.42 N ATOM 323 CA VAL A 22 15.483 11.506 11.517 1.00 13.20 C ATOM 324 C VAL A 22 15.130 10.815 12.829 1.00 24.23 C ATOM 325 O VAL A 22 14.277 11.285 13.582 1.00 21.23 O ATOM 326 CB VAL A 22 14.457 11.098 10.443 1.00 41.11 C ATOM 327 CG1 VAL A 22 13.043 11.405 10.911 1.00 53.43 C ATOM 328 CG2 VAL A 22 14.756 11.800 9.127 1.00 45.01 C ATOM 0 H VAL A 22 16.916 10.796 10.162 1.00 30.42 H new ATOM 0 HA VAL A 22 15.442 12.586 11.657 1.00 13.20 H new ATOM 0 HB VAL A 22 14.535 10.023 10.281 1.00 41.11 H new ATOM 0 HG11 VAL A 22 12.332 11.110 10.139 1.00 53.43 H new ATOM 0 HG12 VAL A 22 12.835 10.852 11.827 1.00 53.43 H new ATOM 0 HG13 VAL A 22 12.947 12.474 11.103 1.00 53.43 H new ATOM 0 HG21 VAL A 22 14.021 11.500 8.380 1.00 45.01 H new ATOM 0 HG22 VAL A 22 14.707 12.879 9.271 1.00 45.01 H new ATOM 0 HG23 VAL A 22 15.754 11.524 8.786 1.00 45.01 H new ATOM 338 N LYS A 23 15.793 9.695 13.098 1.00 3.23 N ATOM 339 CA LYS A 23 15.553 8.938 14.321 1.00 72.02 C ATOM 340 C LYS A 23 14.071 8.608 14.474 1.00 44.01 C ATOM 341 O LYS A 23 13.447 8.955 15.477 1.00 24.14 O ATOM 342 CB LYS A 23 16.039 9.728 15.538 1.00 33.43 C ATOM 343 CG LYS A 23 17.552 9.801 15.652 1.00 74.43 C ATOM 344 CD LYS A 23 18.164 8.423 15.842 1.00 73.24 C ATOM 345 CE LYS A 23 19.663 8.507 16.081 1.00 3.31 C ATOM 346 NZ LYS A 23 19.980 8.942 17.470 1.00 74.40 N ATOM 0 H LYS A 23 16.501 9.291 12.485 1.00 3.23 H new ATOM 0 HA LYS A 23 16.111 8.004 14.256 1.00 72.02 H new ATOM 0 HB2 LYS A 23 15.638 10.740 15.487 1.00 33.43 H new ATOM 0 HB3 LYS A 23 15.637 9.270 16.442 1.00 33.43 H new ATOM 0 HG2 LYS A 23 17.964 10.262 14.754 1.00 74.43 H new ATOM 0 HG3 LYS A 23 17.824 10.440 16.492 1.00 74.43 H new ATOM 0 HD2 LYS A 23 17.687 7.925 16.686 1.00 73.24 H new ATOM 0 HD3 LYS A 23 17.969 7.812 14.960 1.00 73.24 H new ATOM 0 HE2 LYS A 23 20.116 7.533 15.893 1.00 3.31 H new ATOM 0 HE3 LYS A 23 20.105 9.206 15.372 1.00 3.31 H new ATOM 0 HZ1 LYS A 23 21.012 8.987 17.593 1.00 74.40 H new ATOM 0 HZ2 LYS A 23 19.570 9.882 17.642 1.00 74.40 H new ATOM 0 HZ3 LYS A 23 19.580 8.261 18.147 1.00 74.40 H new ATOM 360 N THR A 24 13.513 7.934 13.473 1.00 42.31 N ATOM 361 CA THR A 24 12.106 7.557 13.497 1.00 54.24 C ATOM 362 C THR A 24 11.912 6.124 13.014 1.00 40.44 C ATOM 363 O THR A 24 12.189 5.806 11.857 1.00 51.41 O ATOM 364 CB THR A 24 11.257 8.500 12.623 1.00 14.45 C ATOM 365 OG1 THR A 24 11.347 9.841 13.119 1.00 62.20 O ATOM 366 CG2 THR A 24 9.801 8.058 12.606 1.00 22.01 C ATOM 0 H THR A 24 14.015 7.638 12.636 1.00 42.31 H new ATOM 0 HA THR A 24 11.775 7.636 14.533 1.00 54.24 H new ATOM 0 HB THR A 24 11.644 8.462 11.605 1.00 14.45 H new ATOM 0 HG1 THR A 24 10.899 10.451 12.496 1.00 62.20 H new ATOM 0 HG21 THR A 24 9.221 8.739 11.983 1.00 22.01 H new ATOM 0 HG22 THR A 24 9.732 7.048 12.202 1.00 22.01 H new ATOM 0 HG23 THR A 24 9.405 8.070 13.622 1.00 22.01 H new ATOM 374 N ASP A 25 11.435 5.264 13.906 1.00 73.22 N ATOM 375 CA ASP A 25 11.202 3.864 13.570 1.00 61.04 C ATOM 376 C ASP A 25 10.077 3.730 12.549 1.00 55.13 C ATOM 377 O ASP A 25 9.001 4.303 12.717 1.00 33.51 O ATOM 378 CB ASP A 25 10.863 3.064 14.829 1.00 43.44 C ATOM 379 CG ASP A 25 12.101 2.573 15.553 1.00 62.11 C ATOM 380 OD1 ASP A 25 13.032 2.088 14.876 1.00 41.33 O ATOM 381 OD2 ASP A 25 12.139 2.674 16.797 1.00 64.42 O ATOM 0 H ASP A 25 11.202 5.511 14.868 1.00 73.22 H new ATOM 0 HA ASP A 25 12.116 3.465 13.131 1.00 61.04 H new ATOM 0 HB2 ASP A 25 10.274 3.685 15.503 1.00 43.44 H new ATOM 0 HB3 ASP A 25 10.242 2.210 14.557 1.00 43.44 H new ATOM 386 N GLY A 26 10.333 2.970 11.488 1.00 3.12 N ATOM 387 CA GLY A 26 9.333 2.776 10.455 1.00 32.10 C ATOM 388 C GLY A 26 9.438 3.803 9.346 1.00 50.44 C ATOM 389 O GLY A 26 8.897 3.609 8.257 1.00 43.03 O ATOM 0 H GLY A 26 11.216 2.485 11.326 1.00 3.12 H new ATOM 0 HA2 GLY A 26 9.441 1.777 10.032 1.00 32.10 H new ATOM 0 HA3 GLY A 26 8.340 2.828 10.901 1.00 32.10 H new ATOM 393 N TYR A 27 10.134 4.901 9.622 1.00 70.42 N ATOM 394 CA TYR A 27 10.305 5.965 8.640 1.00 74.11 C ATOM 395 C TYR A 27 10.872 5.416 7.335 1.00 61.15 C ATOM 396 O TYR A 27 10.386 5.736 6.249 1.00 22.35 O ATOM 397 CB TYR A 27 11.226 7.054 9.192 1.00 64.41 C ATOM 398 CG TYR A 27 11.383 8.240 8.268 1.00 63.03 C ATOM 399 CD1 TYR A 27 10.379 9.193 8.152 1.00 70.14 C ATOM 400 CD2 TYR A 27 12.537 8.408 7.511 1.00 13.33 C ATOM 401 CE1 TYR A 27 10.518 10.278 7.308 1.00 71.11 C ATOM 402 CE2 TYR A 27 12.685 9.491 6.666 1.00 31.01 C ATOM 403 CZ TYR A 27 11.673 10.423 6.567 1.00 34.35 C ATOM 404 OH TYR A 27 11.815 11.503 5.727 1.00 64.21 O ATOM 0 H TYR A 27 10.589 5.077 10.518 1.00 70.42 H new ATOM 0 HA TYR A 27 9.325 6.397 8.436 1.00 74.11 H new ATOM 0 HB2 TYR A 27 10.834 7.399 10.149 1.00 64.41 H new ATOM 0 HB3 TYR A 27 12.208 6.623 9.387 1.00 64.41 H new ATOM 0 HD1 TYR A 27 9.474 9.084 8.732 1.00 70.14 H new ATOM 0 HD2 TYR A 27 13.331 7.680 7.585 1.00 13.33 H new ATOM 0 HE1 TYR A 27 9.727 11.009 7.229 1.00 71.11 H new ATOM 0 HE2 TYR A 27 13.589 9.607 6.086 1.00 31.01 H new ATOM 0 HH TYR A 27 12.492 12.112 6.089 1.00 64.21 H new ATOM 414 N PHE A 28 11.904 4.586 7.448 1.00 2.43 N ATOM 415 CA PHE A 28 12.540 3.992 6.278 1.00 33.12 C ATOM 416 C PHE A 28 11.508 3.301 5.391 1.00 40.41 C ATOM 417 O PHE A 28 11.499 3.484 4.173 1.00 13.23 O ATOM 418 CB PHE A 28 13.612 2.989 6.708 1.00 30.23 C ATOM 419 CG PHE A 28 14.178 2.190 5.569 1.00 54.42 C ATOM 420 CD1 PHE A 28 15.246 2.673 4.831 1.00 63.23 C ATOM 421 CD2 PHE A 28 13.640 0.958 5.235 1.00 22.54 C ATOM 422 CE1 PHE A 28 15.769 1.940 3.782 1.00 45.54 C ATOM 423 CE2 PHE A 28 14.159 0.221 4.188 1.00 64.42 C ATOM 424 CZ PHE A 28 15.224 0.713 3.459 1.00 5.22 C ATOM 0 H PHE A 28 12.318 4.310 8.338 1.00 2.43 H new ATOM 0 HA PHE A 28 13.009 4.792 5.705 1.00 33.12 H new ATOM 0 HB2 PHE A 28 14.422 3.525 7.203 1.00 30.23 H new ATOM 0 HB3 PHE A 28 13.185 2.307 7.443 1.00 30.23 H new ATOM 0 HD1 PHE A 28 15.675 3.633 5.078 1.00 63.23 H new ATOM 0 HD2 PHE A 28 12.805 0.569 5.799 1.00 22.54 H new ATOM 0 HE1 PHE A 28 16.603 2.327 3.216 1.00 45.54 H new ATOM 0 HE2 PHE A 28 13.732 -0.739 3.940 1.00 64.42 H new ATOM 0 HZ PHE A 28 15.629 0.140 2.639 1.00 5.22 H new ATOM 434 N TYR A 29 10.641 2.507 6.010 1.00 44.44 N ATOM 435 CA TYR A 29 9.607 1.787 5.277 1.00 62.31 C ATOM 436 C TYR A 29 8.483 2.727 4.855 1.00 54.32 C ATOM 437 O TYR A 29 7.739 2.441 3.917 1.00 2.00 O ATOM 438 CB TYR A 29 9.043 0.652 6.133 1.00 22.51 C ATOM 439 CG TYR A 29 7.945 -0.133 5.451 1.00 21.14 C ATOM 440 CD1 TYR A 29 8.246 -1.153 4.557 1.00 51.23 C ATOM 441 CD2 TYR A 29 6.607 0.146 5.701 1.00 61.20 C ATOM 442 CE1 TYR A 29 7.246 -1.872 3.931 1.00 40.01 C ATOM 443 CE2 TYR A 29 5.601 -0.569 5.081 1.00 72.10 C ATOM 444 CZ TYR A 29 5.925 -1.577 4.197 1.00 42.33 C ATOM 445 OH TYR A 29 4.926 -2.290 3.576 1.00 74.21 O ATOM 0 H TYR A 29 10.634 2.346 7.017 1.00 44.44 H new ATOM 0 HA TYR A 29 10.060 1.366 4.379 1.00 62.31 H new ATOM 0 HB2 TYR A 29 9.852 -0.028 6.399 1.00 22.51 H new ATOM 0 HB3 TYR A 29 8.657 1.068 7.064 1.00 22.51 H new ATOM 0 HD1 TYR A 29 9.279 -1.388 4.348 1.00 51.23 H new ATOM 0 HD2 TYR A 29 6.349 0.935 6.392 1.00 61.20 H new ATOM 0 HE1 TYR A 29 7.497 -2.661 3.237 1.00 40.01 H new ATOM 0 HE2 TYR A 29 4.566 -0.340 5.287 1.00 72.10 H new ATOM 0 HH TYR A 29 4.053 -1.958 3.874 1.00 74.21 H new ATOM 455 N GLU A 30 8.366 3.851 5.555 1.00 40.41 N ATOM 456 CA GLU A 30 7.332 4.835 5.253 1.00 24.32 C ATOM 457 C GLU A 30 7.681 5.621 3.992 1.00 34.34 C ATOM 458 O GLU A 30 6.890 5.689 3.051 1.00 15.02 O ATOM 459 CB GLU A 30 7.150 5.794 6.431 1.00 22.23 C ATOM 460 CG GLU A 30 6.083 6.850 6.197 1.00 23.00 C ATOM 461 CD GLU A 30 4.677 6.296 6.322 1.00 41.42 C ATOM 462 OE1 GLU A 30 4.296 5.888 7.439 1.00 44.42 O ATOM 463 OE2 GLU A 30 3.957 6.272 5.301 1.00 22.35 O ATOM 0 H GLU A 30 8.974 4.103 6.334 1.00 40.41 H new ATOM 0 HA GLU A 30 6.397 4.301 5.081 1.00 24.32 H new ATOM 0 HB2 GLU A 30 6.891 5.219 7.320 1.00 22.23 H new ATOM 0 HB3 GLU A 30 8.100 6.288 6.636 1.00 22.23 H new ATOM 0 HG2 GLU A 30 6.215 7.660 6.914 1.00 23.00 H new ATOM 0 HG3 GLU A 30 6.213 7.279 5.204 1.00 23.00 H new ATOM 470 N CYS A 31 8.870 6.214 3.982 1.00 72.55 N ATOM 471 CA CYS A 31 9.324 6.996 2.838 1.00 3.05 C ATOM 472 C CYS A 31 9.457 6.119 1.597 1.00 63.20 C ATOM 473 O CYS A 31 9.305 6.591 0.470 1.00 11.21 O ATOM 474 CB CYS A 31 10.665 7.663 3.151 1.00 23.12 C ATOM 475 SG CYS A 31 11.962 6.505 3.696 1.00 1.42 S ATOM 0 H CYS A 31 9.536 6.168 4.753 1.00 72.55 H new ATOM 0 HA CYS A 31 8.580 7.767 2.638 1.00 3.05 H new ATOM 0 HB2 CYS A 31 11.013 8.190 2.262 1.00 23.12 H new ATOM 0 HB3 CYS A 31 10.513 8.413 3.927 1.00 23.12 H new ATOM 480 N CYS A 32 9.742 4.839 1.812 1.00 61.34 N ATOM 481 CA CYS A 32 9.896 3.894 0.712 1.00 41.22 C ATOM 482 C CYS A 32 8.610 3.794 -0.103 1.00 34.42 C ATOM 483 O CYS A 32 8.631 3.414 -1.274 1.00 73.12 O ATOM 484 CB CYS A 32 10.283 2.514 1.247 1.00 12.24 C ATOM 485 SG CYS A 32 12.079 2.249 1.391 1.00 64.14 S ATOM 0 H CYS A 32 9.871 4.432 2.738 1.00 61.34 H new ATOM 0 HA CYS A 32 10.690 4.259 0.061 1.00 41.22 H new ATOM 0 HB2 CYS A 32 9.826 2.375 2.227 1.00 12.24 H new ATOM 0 HB3 CYS A 32 9.866 1.751 0.590 1.00 12.24 H new ATOM 490 N THR A 33 7.489 4.137 0.525 1.00 24.25 N ATOM 491 CA THR A 33 6.194 4.085 -0.139 1.00 75.34 C ATOM 492 C THR A 33 5.413 5.377 0.075 1.00 63.33 C ATOM 493 O THR A 33 4.192 5.408 -0.075 1.00 70.44 O ATOM 494 CB THR A 33 5.350 2.899 0.366 1.00 11.23 C ATOM 495 OG1 THR A 33 4.919 3.142 1.710 1.00 4.31 O ATOM 496 CG2 THR A 33 6.147 1.605 0.310 1.00 22.21 C ATOM 0 H THR A 33 7.453 4.454 1.494 1.00 24.25 H new ATOM 0 HA THR A 33 6.391 3.955 -1.203 1.00 75.34 H new ATOM 0 HB THR A 33 4.479 2.799 -0.282 1.00 11.23 H new ATOM 0 HG1 THR A 33 4.382 2.385 2.023 1.00 4.31 H new ATOM 0 HG21 THR A 33 5.530 0.782 0.671 1.00 22.21 H new ATOM 0 HG22 THR A 33 6.449 1.408 -0.719 1.00 22.21 H new ATOM 0 HG23 THR A 33 7.034 1.696 0.937 1.00 22.21 H new ATOM 504 N SER A 34 6.127 6.442 0.426 1.00 54.05 N ATOM 505 CA SER A 34 5.500 7.737 0.663 1.00 12.02 C ATOM 506 C SER A 34 6.263 8.849 -0.050 1.00 72.02 C ATOM 507 O SER A 34 7.330 9.270 0.396 1.00 0.14 O ATOM 508 CB SER A 34 5.436 8.029 2.164 1.00 72.43 C ATOM 509 OG SER A 34 4.508 9.063 2.443 1.00 4.01 O ATOM 0 H SER A 34 7.139 6.434 0.552 1.00 54.05 H new ATOM 0 HA SER A 34 4.487 7.701 0.263 1.00 12.02 H new ATOM 0 HB2 SER A 34 5.150 7.125 2.702 1.00 72.43 H new ATOM 0 HB3 SER A 34 6.424 8.316 2.524 1.00 72.43 H new ATOM 0 HG SER A 34 4.976 9.821 2.852 1.00 4.01 H new ATOM 515 N ASP A 35 5.708 9.320 -1.161 1.00 74.25 N ATOM 516 CA ASP A 35 6.334 10.384 -1.938 1.00 30.33 C ATOM 517 C ASP A 35 6.359 11.689 -1.149 1.00 4.12 C ATOM 518 O ASP A 35 7.334 12.439 -1.202 1.00 51.33 O ATOM 519 CB ASP A 35 5.590 10.586 -3.259 1.00 21.03 C ATOM 520 CG ASP A 35 4.133 10.951 -3.053 1.00 20.54 C ATOM 521 OD1 ASP A 35 3.850 12.140 -2.800 1.00 35.14 O ATOM 522 OD2 ASP A 35 3.276 10.046 -3.144 1.00 2.24 O ATOM 0 H ASP A 35 4.825 8.982 -1.544 1.00 74.25 H new ATOM 0 HA ASP A 35 7.361 10.089 -2.151 1.00 30.33 H new ATOM 0 HB2 ASP A 35 6.081 11.372 -3.833 1.00 21.03 H new ATOM 0 HB3 ASP A 35 5.653 9.673 -3.851 1.00 21.03 H new ATOM 527 N SER A 36 5.281 11.954 -0.418 1.00 43.20 N ATOM 528 CA SER A 36 5.178 13.171 0.378 1.00 12.51 C ATOM 529 C SER A 36 6.213 13.177 1.499 1.00 42.33 C ATOM 530 O SER A 36 6.623 14.236 1.977 1.00 61.33 O ATOM 531 CB SER A 36 3.772 13.303 0.967 1.00 51.23 C ATOM 532 OG SER A 36 2.822 13.598 -0.043 1.00 30.03 O ATOM 0 H SER A 36 4.467 11.342 -0.361 1.00 43.20 H new ATOM 0 HA SER A 36 5.372 14.021 -0.277 1.00 12.51 H new ATOM 0 HB2 SER A 36 3.497 12.376 1.470 1.00 51.23 H new ATOM 0 HB3 SER A 36 3.762 14.090 1.721 1.00 51.23 H new ATOM 0 HG SER A 36 3.098 13.179 -0.885 1.00 30.03 H new ATOM 538 N THR A 37 6.633 11.986 1.914 1.00 11.34 N ATOM 539 CA THR A 37 7.619 11.852 2.979 1.00 1.20 C ATOM 540 C THR A 37 9.036 12.002 2.438 1.00 63.52 C ATOM 541 O THR A 37 9.952 12.388 3.165 1.00 54.54 O ATOM 542 CB THR A 37 7.495 10.493 3.692 1.00 33.41 C ATOM 543 OG1 THR A 37 6.137 10.270 4.088 1.00 32.34 O ATOM 544 CG2 THR A 37 8.400 10.437 4.913 1.00 3.02 C ATOM 0 H THR A 37 6.306 11.100 1.529 1.00 11.34 H new ATOM 0 HA THR A 37 7.420 12.649 3.696 1.00 1.20 H new ATOM 0 HB THR A 37 7.803 9.713 2.996 1.00 33.41 H new ATOM 0 HG1 THR A 37 6.066 9.403 4.539 1.00 32.34 H new ATOM 0 HG21 THR A 37 8.295 9.467 5.400 1.00 3.02 H new ATOM 0 HG22 THR A 37 9.436 10.578 4.605 1.00 3.02 H new ATOM 0 HG23 THR A 37 8.119 11.226 5.611 1.00 3.02 H new ATOM 552 N PHE A 38 9.211 11.693 1.157 1.00 1.01 N ATOM 553 CA PHE A 38 10.518 11.793 0.518 1.00 22.22 C ATOM 554 C PHE A 38 10.989 13.243 0.466 1.00 11.35 C ATOM 555 O PHE A 38 12.141 13.546 0.777 1.00 22.03 O ATOM 556 CB PHE A 38 10.464 11.212 -0.896 1.00 72.22 C ATOM 557 CG PHE A 38 11.813 10.848 -1.447 1.00 51.12 C ATOM 558 CD1 PHE A 38 12.575 9.856 -0.852 1.00 35.42 C ATOM 559 CD2 PHE A 38 12.320 11.499 -2.560 1.00 54.24 C ATOM 560 CE1 PHE A 38 13.816 9.518 -1.356 1.00 43.25 C ATOM 561 CE2 PHE A 38 13.560 11.166 -3.070 1.00 24.22 C ATOM 562 CZ PHE A 38 14.310 10.175 -2.466 1.00 42.14 C ATOM 0 H PHE A 38 8.464 11.371 0.541 1.00 1.01 H new ATOM 0 HA PHE A 38 11.229 11.219 1.112 1.00 22.22 H new ATOM 0 HB2 PHE A 38 9.831 10.325 -0.892 1.00 72.22 H new ATOM 0 HB3 PHE A 38 9.993 11.937 -1.560 1.00 72.22 H new ATOM 0 HD1 PHE A 38 12.194 9.340 0.017 1.00 35.42 H new ATOM 0 HD2 PHE A 38 11.739 12.276 -3.034 1.00 54.24 H new ATOM 0 HE1 PHE A 38 14.399 8.741 -0.883 1.00 43.25 H new ATOM 0 HE2 PHE A 38 13.943 11.680 -3.940 1.00 24.22 H new ATOM 0 HZ PHE A 38 15.281 9.915 -2.861 1.00 42.14 H new ATOM 572 N LYS A 39 10.089 14.137 0.071 1.00 41.31 N ATOM 573 CA LYS A 39 10.409 15.557 -0.022 1.00 25.31 C ATOM 574 C LYS A 39 11.024 16.062 1.280 1.00 60.14 C ATOM 575 O LYS A 39 11.858 16.968 1.274 1.00 21.51 O ATOM 576 CB LYS A 39 9.152 16.364 -0.352 1.00 31.05 C ATOM 577 CG LYS A 39 8.220 16.550 0.834 1.00 45.22 C ATOM 578 CD LYS A 39 6.771 16.658 0.392 1.00 34.22 C ATOM 579 CE LYS A 39 5.905 17.289 1.472 1.00 75.43 C ATOM 580 NZ LYS A 39 6.118 18.759 1.565 1.00 52.51 N ATOM 0 H LYS A 39 9.131 13.903 -0.190 1.00 41.31 H new ATOM 0 HA LYS A 39 11.137 15.688 -0.822 1.00 25.31 H new ATOM 0 HB2 LYS A 39 9.447 17.343 -0.728 1.00 31.05 H new ATOM 0 HB3 LYS A 39 8.610 15.864 -1.155 1.00 31.05 H new ATOM 0 HG2 LYS A 39 8.331 15.710 1.520 1.00 45.22 H new ATOM 0 HG3 LYS A 39 8.502 17.449 1.382 1.00 45.22 H new ATOM 0 HD2 LYS A 39 6.711 17.254 -0.519 1.00 34.22 H new ATOM 0 HD3 LYS A 39 6.388 15.666 0.150 1.00 34.22 H new ATOM 0 HE2 LYS A 39 4.855 17.087 1.260 1.00 75.43 H new ATOM 0 HE3 LYS A 39 6.130 16.828 2.434 1.00 75.43 H new ATOM 0 HZ1 LYS A 39 5.376 19.180 2.160 1.00 52.51 H new ATOM 0 HZ2 LYS A 39 7.049 18.949 1.987 1.00 52.51 H new ATOM 0 HZ3 LYS A 39 6.078 19.177 0.613 1.00 52.51 H new ATOM 594 N LYS A 40 10.608 15.470 2.394 1.00 52.00 N ATOM 595 CA LYS A 40 11.119 15.857 3.703 1.00 12.45 C ATOM 596 C LYS A 40 12.555 15.380 3.890 1.00 23.51 C ATOM 597 O LYS A 40 13.410 16.123 4.373 1.00 31.12 O ATOM 598 CB LYS A 40 10.231 15.284 4.810 1.00 23.43 C ATOM 599 CG LYS A 40 9.065 16.183 5.183 1.00 44.13 C ATOM 600 CD LYS A 40 7.847 15.903 4.320 1.00 73.54 C ATOM 601 CE LYS A 40 6.555 16.217 5.059 1.00 5.13 C ATOM 602 NZ LYS A 40 5.393 15.487 4.481 1.00 3.14 N ATOM 0 H LYS A 40 9.918 14.720 2.416 1.00 52.00 H new ATOM 0 HA LYS A 40 11.106 16.945 3.763 1.00 12.45 H new ATOM 0 HB2 LYS A 40 9.845 14.317 4.490 1.00 23.43 H new ATOM 0 HB3 LYS A 40 10.840 15.106 5.697 1.00 23.43 H new ATOM 0 HG2 LYS A 40 8.811 16.034 6.232 1.00 44.13 H new ATOM 0 HG3 LYS A 40 9.359 17.227 5.071 1.00 44.13 H new ATOM 0 HD2 LYS A 40 7.900 16.499 3.409 1.00 73.54 H new ATOM 0 HD3 LYS A 40 7.848 14.856 4.016 1.00 73.54 H new ATOM 0 HE2 LYS A 40 6.664 15.951 6.110 1.00 5.13 H new ATOM 0 HE3 LYS A 40 6.366 17.290 5.020 1.00 5.13 H new ATOM 0 HZ1 LYS A 40 4.627 16.160 4.276 1.00 3.14 H new ATOM 0 HZ2 LYS A 40 5.683 15.014 3.602 1.00 3.14 H new ATOM 0 HZ3 LYS A 40 5.056 14.777 5.162 1.00 3.14 H new ATOM 616 N CYS A 41 12.815 14.135 3.503 1.00 10.11 N ATOM 617 CA CYS A 41 14.148 13.558 3.627 1.00 70.24 C ATOM 618 C CYS A 41 15.109 14.189 2.624 1.00 42.33 C ATOM 619 O CYS A 41 16.309 14.291 2.879 1.00 13.31 O ATOM 620 CB CYS A 41 14.093 12.044 3.413 1.00 73.11 C ATOM 621 SG CYS A 41 15.728 11.250 3.292 1.00 33.23 S ATOM 0 H CYS A 41 12.119 13.507 3.101 1.00 10.11 H new ATOM 0 HA CYS A 41 14.513 13.763 4.633 1.00 70.24 H new ATOM 0 HB2 CYS A 41 13.541 11.591 4.237 1.00 73.11 H new ATOM 0 HB3 CYS A 41 13.532 11.837 2.502 1.00 73.11 H new ATOM 626 N GLN A 42 14.573 14.611 1.483 1.00 13.32 N ATOM 627 CA GLN A 42 15.383 15.232 0.442 1.00 0.31 C ATOM 628 C GLN A 42 16.001 16.536 0.938 1.00 73.42 C ATOM 629 O GLN A 42 17.097 16.912 0.523 1.00 61.42 O ATOM 630 CB GLN A 42 14.535 15.497 -0.803 1.00 44.14 C ATOM 631 CG GLN A 42 14.441 14.304 -1.740 1.00 33.50 C ATOM 632 CD GLN A 42 13.914 14.678 -3.111 1.00 51.13 C ATOM 633 OE1 GLN A 42 12.713 14.882 -3.293 1.00 62.45 O ATOM 634 NE2 GLN A 42 14.812 14.771 -4.085 1.00 55.43 N ATOM 0 H GLN A 42 13.581 14.534 1.256 1.00 13.32 H new ATOM 0 HA GLN A 42 16.189 14.544 0.185 1.00 0.31 H new ATOM 0 HB2 GLN A 42 13.530 15.785 -0.494 1.00 44.14 H new ATOM 0 HB3 GLN A 42 14.956 16.343 -1.346 1.00 44.14 H new ATOM 0 HG2 GLN A 42 15.427 13.851 -1.845 1.00 33.50 H new ATOM 0 HG3 GLN A 42 13.789 13.550 -1.298 1.00 33.50 H new ATOM 0 HE21 GLN A 42 15.797 14.593 -3.889 1.00 55.43 H new ATOM 0 HE22 GLN A 42 14.517 15.020 -5.029 1.00 55.43 H new ATOM 643 N ASP A 43 15.290 17.221 1.827 1.00 61.50 N ATOM 644 CA ASP A 43 15.769 18.482 2.380 1.00 11.02 C ATOM 645 C ASP A 43 16.941 18.250 3.329 1.00 35.51 C ATOM 646 O ASP A 43 17.925 18.990 3.310 1.00 32.15 O ATOM 647 CB ASP A 43 14.638 19.204 3.114 1.00 34.30 C ATOM 648 CG ASP A 43 15.091 20.510 3.736 1.00 63.14 C ATOM 649 OD1 ASP A 43 15.287 21.488 2.984 1.00 32.32 O ATOM 650 OD2 ASP A 43 15.252 20.554 4.974 1.00 52.14 O ATOM 0 H ASP A 43 14.380 16.924 2.180 1.00 61.50 H new ATOM 0 HA ASP A 43 16.112 19.105 1.554 1.00 11.02 H new ATOM 0 HB2 ASP A 43 13.824 19.401 2.417 1.00 34.30 H new ATOM 0 HB3 ASP A 43 14.241 18.553 3.893 1.00 34.30 H new ATOM 655 N LEU A 44 16.828 17.218 4.158 1.00 33.23 N ATOM 656 CA LEU A 44 17.877 16.888 5.116 1.00 23.22 C ATOM 657 C LEU A 44 19.204 16.640 4.406 1.00 3.11 C ATOM 658 O LEU A 44 20.228 17.229 4.757 1.00 72.03 O ATOM 659 CB LEU A 44 17.483 15.654 5.930 1.00 71.24 C ATOM 660 CG LEU A 44 16.053 15.636 6.471 1.00 21.33 C ATOM 661 CD1 LEU A 44 15.833 14.418 7.355 1.00 35.02 C ATOM 662 CD2 LEU A 44 15.758 16.915 7.240 1.00 53.42 C ATOM 0 H LEU A 44 16.020 16.595 4.186 1.00 33.23 H new ATOM 0 HA LEU A 44 17.999 17.736 5.790 1.00 23.22 H new ATOM 0 HB2 LEU A 44 17.625 14.771 5.306 1.00 71.24 H new ATOM 0 HB3 LEU A 44 18.170 15.564 6.772 1.00 71.24 H new ATOM 0 HG LEU A 44 15.366 15.576 5.627 1.00 21.33 H new ATOM 0 HD11 LEU A 44 14.810 14.422 7.731 1.00 35.02 H new ATOM 0 HD12 LEU A 44 16.003 13.511 6.774 1.00 35.02 H new ATOM 0 HD13 LEU A 44 16.528 14.447 8.194 1.00 35.02 H new ATOM 0 HD21 LEU A 44 14.736 16.885 7.618 1.00 53.42 H new ATOM 0 HD22 LEU A 44 16.451 17.005 8.076 1.00 53.42 H new ATOM 0 HD23 LEU A 44 15.875 17.773 6.578 1.00 53.42 H new ATOM 674 N LEU A 45 19.180 15.767 3.405 1.00 13.01 N ATOM 675 CA LEU A 45 20.381 15.443 2.643 1.00 34.30 C ATOM 676 C LEU A 45 20.840 16.639 1.815 1.00 32.23 C ATOM 677 O LEU A 45 22.022 16.768 1.494 1.00 74.21 O ATOM 678 CB LEU A 45 20.120 14.245 1.728 1.00 31.22 C ATOM 679 CG LEU A 45 19.463 13.030 2.384 1.00 25.42 C ATOM 680 CD1 LEU A 45 19.279 11.910 1.371 1.00 5.41 C ATOM 681 CD2 LEU A 45 20.292 12.550 3.567 1.00 32.31 C ATOM 0 H LEU A 45 18.342 15.271 3.102 1.00 13.01 H new ATOM 0 HA LEU A 45 21.172 15.188 3.349 1.00 34.30 H new ATOM 0 HB2 LEU A 45 19.487 14.574 0.904 1.00 31.22 H new ATOM 0 HB3 LEU A 45 21.070 13.930 1.295 1.00 31.22 H new ATOM 0 HG LEU A 45 18.480 13.326 2.750 1.00 25.42 H new ATOM 0 HD11 LEU A 45 18.810 11.054 1.856 1.00 5.41 H new ATOM 0 HD12 LEU A 45 18.644 12.257 0.556 1.00 5.41 H new ATOM 0 HD13 LEU A 45 20.250 11.615 0.974 1.00 5.41 H new ATOM 0 HD21 LEU A 45 19.810 11.685 4.022 1.00 32.31 H new ATOM 0 HD22 LEU A 45 21.288 12.271 3.224 1.00 32.31 H new ATOM 0 HD23 LEU A 45 20.372 13.350 4.303 1.00 32.31 H new ATOM 693 N HIS A 46 19.898 17.513 1.475 1.00 60.02 N ATOM 694 CA HIS A 46 20.207 18.701 0.687 1.00 75.12 C ATOM 695 C HIS A 46 20.497 19.894 1.593 1.00 63.42 C ATOM 696 O HIS A 46 20.642 21.022 1.122 1.00 42.12 O ATOM 697 CB HIS A 46 19.047 19.031 -0.253 1.00 74.42 C ATOM 698 CG HIS A 46 18.926 18.087 -1.410 1.00 20.43 C ATOM 699 ND1 HIS A 46 19.979 17.326 -1.873 1.00 74.03 N ATOM 700 CD2 HIS A 46 17.868 17.781 -2.196 1.00 72.14 C ATOM 701 CE1 HIS A 46 19.574 16.595 -2.896 1.00 74.42 C ATOM 702 NE2 HIS A 46 18.296 16.852 -3.112 1.00 61.33 N ATOM 0 H HIS A 46 18.915 17.421 1.732 1.00 60.02 H new ATOM 0 HA HIS A 46 21.098 18.492 0.094 1.00 75.12 H new ATOM 0 HB2 HIS A 46 18.116 19.019 0.314 1.00 74.42 H new ATOM 0 HB3 HIS A 46 19.175 20.044 -0.633 1.00 74.42 H new ATOM 0 HD2 HIS A 46 16.872 18.191 -2.117 1.00 72.14 H new ATOM 0 HE1 HIS A 46 20.184 15.905 -3.460 1.00 74.42 H new ATOM 0 HE2 HIS A 46 17.721 16.429 -3.841 1.00 61.33 H new