USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 276 hydrogens (11 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 NoAdj-H: A 18 ACAHN62 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 165:sc= 0 (180deg=-0.28) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0139) USER MOD Single : A 20 ASN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD Single : A 22 GLN : amide:sc= 0.187 K(o=0.19,f=-5.8!) USER MOD Single : A 29 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.152) USER MOD Single : A 32 SER OG : rot -38:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0219 X(o=-0.022,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.546 -6.944 -9.240 1.00 31.53 N ATOM 2 CA GLY A 1 -25.185 -6.506 -8.011 1.00 33.55 C ATOM 3 C GLY A 1 -24.192 -5.769 -7.110 1.00 14.10 C ATOM 4 O GLY A 1 -24.255 -5.884 -5.887 1.00 25.40 O ATOM 0 H1 GLY A 1 -25.149 -7.647 -9.713 1.00 31.53 H new ATOM 0 H2 GLY A 1 -24.407 -6.128 -9.869 1.00 31.53 H new ATOM 0 H3 GLY A 1 -23.624 -7.371 -9.019 1.00 31.53 H new ATOM 0 HA2 GLY A 1 -26.024 -5.851 -8.246 1.00 33.55 H new ATOM 0 HA3 GLY A 1 -25.592 -7.367 -7.481 1.00 33.55 H new ATOM 8 N ILE A 2 -23.297 -5.031 -7.750 1.00 41.53 N ATOM 9 CA ILE A 2 -22.292 -4.276 -7.020 1.00 12.54 C ATOM 10 C ILE A 2 -22.973 -3.445 -5.932 1.00 22.12 C ATOM 11 O ILE A 2 -24.198 -3.447 -5.820 1.00 61.11 O ATOM 12 CB ILE A 2 -21.441 -3.446 -7.985 1.00 41.23 C ATOM 13 CG1 ILE A 2 -22.324 -2.676 -8.970 1.00 12.34 C ATOM 14 CG2 ILE A 2 -20.412 -4.322 -8.701 1.00 32.03 C ATOM 15 CD1 ILE A 2 -21.672 -1.349 -9.367 1.00 44.14 C ATOM 0 H ILE A 2 -23.247 -4.940 -8.765 1.00 41.53 H new ATOM 0 HA ILE A 2 -21.599 -4.951 -6.518 1.00 12.54 H new ATOM 0 HB ILE A 2 -20.887 -2.708 -7.405 1.00 41.23 H new ATOM 0 HG12 ILE A 2 -22.496 -3.281 -9.860 1.00 12.34 H new ATOM 0 HG13 ILE A 2 -23.298 -2.487 -8.520 1.00 12.34 H new ATOM 0 HG21 ILE A 2 -19.821 -3.708 -9.380 1.00 32.03 H new ATOM 0 HG22 ILE A 2 -19.754 -4.786 -7.966 1.00 32.03 H new ATOM 0 HG23 ILE A 2 -20.926 -5.098 -9.268 1.00 32.03 H new ATOM 0 HD11 ILE A 2 -22.319 -0.821 -10.067 1.00 44.14 H new ATOM 0 HD12 ILE A 2 -21.523 -0.736 -8.478 1.00 44.14 H new ATOM 0 HD13 ILE A 2 -20.709 -1.544 -9.839 1.00 44.14 H new ATOM 27 N GLY A 3 -22.150 -2.755 -5.156 1.00 62.32 N ATOM 28 CA GLY A 3 -22.659 -1.921 -4.080 1.00 54.10 C ATOM 29 C GLY A 3 -21.875 -0.612 -3.984 1.00 5.42 C ATOM 30 O GLY A 3 -20.652 -0.624 -3.853 1.00 22.23 O ATOM 0 H GLY A 3 -21.134 -2.756 -5.251 1.00 62.32 H new ATOM 0 HA2 GLY A 3 -23.714 -1.706 -4.250 1.00 54.10 H new ATOM 0 HA3 GLY A 3 -22.592 -2.460 -3.135 1.00 54.10 H new ATOM 34 N ALA A 4 -22.611 0.488 -4.053 1.00 64.32 N ATOM 35 CA ALA A 4 -22.001 1.804 -3.975 1.00 44.42 C ATOM 36 C ALA A 4 -21.317 1.965 -2.616 1.00 11.33 C ATOM 37 O ALA A 4 -20.389 2.761 -2.474 1.00 35.41 O ATOM 38 CB ALA A 4 -23.064 2.876 -4.222 1.00 0.03 C ATOM 0 H ALA A 4 -23.625 0.494 -4.162 1.00 64.32 H new ATOM 0 HA ALA A 4 -21.238 1.918 -4.745 1.00 44.42 H new ATOM 0 HB1 ALA A 4 -22.606 3.863 -4.163 1.00 0.03 H new ATOM 0 HB2 ALA A 4 -23.499 2.736 -5.212 1.00 0.03 H new ATOM 0 HB3 ALA A 4 -23.846 2.794 -3.467 1.00 0.03 H new ATOM 44 N PHE A 5 -21.800 1.197 -1.651 1.00 54.14 N ATOM 45 CA PHE A 5 -21.247 1.244 -0.309 1.00 74.14 C ATOM 46 C PHE A 5 -19.978 0.393 -0.208 1.00 2.31 C ATOM 47 O PHE A 5 -19.313 0.385 0.826 1.00 74.21 O ATOM 48 CB PHE A 5 -22.307 0.668 0.633 1.00 62.11 C ATOM 49 CG PHE A 5 -23.704 1.259 0.431 1.00 23.32 C ATOM 50 CD1 PHE A 5 -23.849 2.478 -0.153 1.00 42.31 C ATOM 51 CD2 PHE A 5 -24.801 0.565 0.836 1.00 72.13 C ATOM 52 CE1 PHE A 5 -25.145 3.026 -0.340 1.00 64.33 C ATOM 53 CE2 PHE A 5 -26.097 1.113 0.649 1.00 50.35 C ATOM 54 CZ PHE A 5 -26.242 2.332 0.065 1.00 32.11 C ATOM 0 H PHE A 5 -22.569 0.538 -1.772 1.00 54.14 H new ATOM 0 HA PHE A 5 -20.987 2.270 -0.051 1.00 74.14 H new ATOM 0 HB2 PHE A 5 -22.356 -0.412 0.492 1.00 62.11 H new ATOM 0 HB3 PHE A 5 -21.996 0.841 1.663 1.00 62.11 H new ATOM 0 HD1 PHE A 5 -22.978 3.030 -0.475 1.00 42.31 H new ATOM 0 HD2 PHE A 5 -24.686 -0.403 1.300 1.00 72.13 H new ATOM 0 HE1 PHE A 5 -25.260 3.994 -0.804 1.00 64.33 H new ATOM 0 HE2 PHE A 5 -26.968 0.561 0.971 1.00 50.35 H new ATOM 0 HZ PHE A 5 -27.228 2.749 -0.077 1.00 32.11 H new ATOM 64 N GLY A 6 -19.681 -0.301 -1.297 1.00 25.41 N ATOM 65 CA GLY A 6 -18.505 -1.152 -1.345 1.00 3.44 C ATOM 66 C GLY A 6 -17.337 -0.435 -2.026 1.00 21.13 C ATOM 67 O GLY A 6 -16.193 -0.551 -1.589 1.00 1.14 O ATOM 0 H GLY A 6 -20.235 -0.291 -2.153 1.00 25.41 H new ATOM 0 HA2 GLY A 6 -18.219 -1.441 -0.334 1.00 3.44 H new ATOM 0 HA3 GLY A 6 -18.738 -2.070 -1.885 1.00 3.44 H new ATOM 71 N LEU A 7 -17.666 0.289 -3.086 1.00 44.41 N ATOM 72 CA LEU A 7 -16.659 1.025 -3.832 1.00 64.23 C ATOM 73 C LEU A 7 -16.261 2.276 -3.046 1.00 53.33 C ATOM 74 O LEU A 7 -15.372 3.018 -3.463 1.00 65.43 O ATOM 75 CB LEU A 7 -17.152 1.321 -5.250 1.00 13.01 C ATOM 76 CG LEU A 7 -16.188 2.101 -6.146 1.00 70.32 C ATOM 77 CD1 LEU A 7 -15.918 1.346 -7.449 1.00 0.42 C ATOM 78 CD2 LEU A 7 -16.705 3.519 -6.401 1.00 12.25 C ATOM 0 H LEU A 7 -18.616 0.382 -3.446 1.00 44.41 H new ATOM 0 HA LEU A 7 -15.758 0.423 -3.952 1.00 64.23 H new ATOM 0 HB2 LEU A 7 -17.384 0.374 -5.738 1.00 13.01 H new ATOM 0 HB3 LEU A 7 -18.085 1.881 -5.180 1.00 13.01 H new ATOM 0 HG LEU A 7 -15.235 2.194 -5.625 1.00 70.32 H new ATOM 0 HD11 LEU A 7 -15.230 1.922 -8.068 1.00 0.42 H new ATOM 0 HD12 LEU A 7 -15.476 0.376 -7.222 1.00 0.42 H new ATOM 0 HD13 LEU A 7 -16.855 1.202 -7.987 1.00 0.42 H new ATOM 0 HD21 LEU A 7 -16.002 4.053 -7.040 1.00 12.25 H new ATOM 0 HD22 LEU A 7 -17.677 3.469 -6.892 1.00 12.25 H new ATOM 0 HD23 LEU A 7 -16.805 4.046 -5.452 1.00 12.25 H new ATOM 90 N LEU A 8 -16.937 2.472 -1.924 1.00 22.54 N ATOM 91 CA LEU A 8 -16.665 3.620 -1.077 1.00 64.11 C ATOM 92 C LEU A 8 -15.153 3.775 -0.905 1.00 4.24 C ATOM 93 O LEU A 8 -14.652 4.891 -0.772 1.00 53.33 O ATOM 94 CB LEU A 8 -17.425 3.501 0.247 1.00 1.15 C ATOM 95 CG LEU A 8 -18.252 4.722 0.657 1.00 51.12 C ATOM 96 CD1 LEU A 8 -19.468 4.893 -0.255 1.00 51.21 C ATOM 97 CD2 LEU A 8 -18.648 4.644 2.133 1.00 35.40 C ATOM 0 H LEU A 8 -17.673 1.854 -1.582 1.00 22.54 H new ATOM 0 HA LEU A 8 -17.028 4.534 -1.547 1.00 64.11 H new ATOM 0 HB2 LEU A 8 -18.091 2.640 0.185 1.00 1.15 H new ATOM 0 HB3 LEU A 8 -16.706 3.291 1.039 1.00 1.15 H new ATOM 0 HG LEU A 8 -17.633 5.611 0.536 1.00 51.12 H new ATOM 0 HD11 LEU A 8 -20.038 5.768 0.059 1.00 51.21 H new ATOM 0 HD12 LEU A 8 -19.135 5.027 -1.284 1.00 51.21 H new ATOM 0 HD13 LEU A 8 -20.099 4.007 -0.190 1.00 51.21 H new ATOM 0 HD21 LEU A 8 -19.235 5.523 2.399 1.00 35.40 H new ATOM 0 HD22 LEU A 8 -19.242 3.746 2.303 1.00 35.40 H new ATOM 0 HD23 LEU A 8 -17.750 4.607 2.749 1.00 35.40 H new ATOM 109 N GLY A 9 -14.469 2.641 -0.915 1.00 13.14 N ATOM 110 CA GLY A 9 -13.024 2.637 -0.763 1.00 25.13 C ATOM 111 C GLY A 9 -12.464 1.219 -0.884 1.00 70.02 C ATOM 112 O GLY A 9 -11.586 0.827 -0.116 1.00 50.14 O ATOM 0 H GLY A 9 -14.889 1.718 -1.026 1.00 13.14 H new ATOM 0 HA2 GLY A 9 -12.573 3.276 -1.522 1.00 25.13 H new ATOM 0 HA3 GLY A 9 -12.756 3.056 0.207 1.00 25.13 H new ATOM 116 N PHE A 10 -12.994 0.487 -1.852 1.00 61.44 N ATOM 117 CA PHE A 10 -12.559 -0.880 -2.082 1.00 10.35 C ATOM 118 C PHE A 10 -11.040 -0.950 -2.250 1.00 14.23 C ATOM 119 O PHE A 10 -10.378 -1.768 -1.613 1.00 2.43 O ATOM 120 CB PHE A 10 -13.225 -1.350 -3.376 1.00 31.24 C ATOM 121 CG PHE A 10 -13.039 -2.840 -3.666 1.00 73.52 C ATOM 122 CD1 PHE A 10 -14.089 -3.696 -3.534 1.00 45.50 C ATOM 123 CD2 PHE A 10 -11.825 -3.312 -4.056 1.00 40.51 C ATOM 124 CE1 PHE A 10 -13.916 -5.079 -3.803 1.00 20.01 C ATOM 125 CE2 PHE A 10 -11.652 -4.695 -4.324 1.00 74.00 C ATOM 126 CZ PHE A 10 -12.701 -5.550 -4.192 1.00 24.12 C ATOM 0 H PHE A 10 -13.722 0.815 -2.487 1.00 61.44 H new ATOM 0 HA PHE A 10 -12.834 -1.506 -1.233 1.00 10.35 H new ATOM 0 HB2 PHE A 10 -14.291 -1.131 -3.324 1.00 31.24 H new ATOM 0 HB3 PHE A 10 -12.822 -0.775 -4.210 1.00 31.24 H new ATOM 0 HD1 PHE A 10 -15.054 -3.323 -3.224 1.00 45.50 H new ATOM 0 HD2 PHE A 10 -10.991 -2.634 -4.162 1.00 40.51 H new ATOM 0 HE1 PHE A 10 -14.750 -5.758 -3.699 1.00 20.01 H new ATOM 0 HE2 PHE A 10 -10.687 -5.068 -4.633 1.00 74.00 H new ATOM 0 HZ PHE A 10 -12.569 -6.602 -4.396 1.00 24.12 H new ATOM 136 N LEU A 11 -10.531 -0.082 -3.112 1.00 4.34 N ATOM 137 CA LEU A 11 -9.102 -0.034 -3.372 1.00 31.12 C ATOM 138 C LEU A 11 -8.385 0.547 -2.152 1.00 31.24 C ATOM 139 O LEU A 11 -7.323 0.063 -1.764 1.00 33.32 O ATOM 140 CB LEU A 11 -8.819 0.724 -4.671 1.00 30.10 C ATOM 141 CG LEU A 11 -9.301 0.053 -5.959 1.00 51.04 C ATOM 142 CD1 LEU A 11 -8.612 -1.298 -6.163 1.00 74.11 C ATOM 143 CD2 LEU A 11 -10.825 -0.073 -5.975 1.00 44.21 C ATOM 0 H LEU A 11 -11.083 0.594 -3.640 1.00 4.34 H new ATOM 0 HA LEU A 11 -8.709 -1.039 -3.524 1.00 31.12 H new ATOM 0 HB2 LEU A 11 -9.283 1.708 -4.602 1.00 30.10 H new ATOM 0 HB3 LEU A 11 -7.743 0.883 -4.748 1.00 30.10 H new ATOM 0 HG LEU A 11 -9.022 0.688 -6.800 1.00 51.04 H new ATOM 0 HD11 LEU A 11 -8.972 -1.754 -7.085 1.00 74.11 H new ATOM 0 HD12 LEU A 11 -7.534 -1.151 -6.228 1.00 74.11 H new ATOM 0 HD13 LEU A 11 -8.839 -1.953 -5.322 1.00 74.11 H new ATOM 0 HD21 LEU A 11 -11.141 -0.553 -6.901 1.00 44.21 H new ATOM 0 HD22 LEU A 11 -11.149 -0.674 -5.126 1.00 44.21 H new ATOM 0 HD23 LEU A 11 -11.273 0.919 -5.909 1.00 44.21 H new ATOM 155 N ALA A 12 -8.994 1.575 -1.582 1.00 43.02 N ATOM 156 CA ALA A 12 -8.427 2.227 -0.414 1.00 60.13 C ATOM 157 C ALA A 12 -8.060 1.168 0.629 1.00 33.34 C ATOM 158 O ALA A 12 -7.151 1.371 1.432 1.00 15.40 O ATOM 159 CB ALA A 12 -9.419 3.259 0.128 1.00 73.21 C ATOM 0 H ALA A 12 -9.875 1.973 -1.907 1.00 43.02 H new ATOM 0 HA ALA A 12 -7.514 2.760 -0.679 1.00 60.13 H new ATOM 0 HB1 ALA A 12 -8.993 3.748 1.004 1.00 73.21 H new ATOM 0 HB2 ALA A 12 -9.624 4.005 -0.640 1.00 73.21 H new ATOM 0 HB3 ALA A 12 -10.347 2.760 0.406 1.00 73.21 H new ATOM 165 N ALA A 13 -8.786 0.060 0.581 1.00 12.23 N ATOM 166 CA ALA A 13 -8.548 -1.031 1.510 1.00 1.33 C ATOM 167 C ALA A 13 -7.079 -1.454 1.428 1.00 33.43 C ATOM 168 O ALA A 13 -6.437 -1.684 2.451 1.00 64.24 O ATOM 169 CB ALA A 13 -9.504 -2.184 1.199 1.00 61.02 C ATOM 0 H ALA A 13 -9.539 -0.105 -0.087 1.00 12.23 H new ATOM 0 HA ALA A 13 -8.743 -0.712 2.534 1.00 1.33 H new ATOM 0 HB1 ALA A 13 -9.325 -3.003 1.896 1.00 61.02 H new ATOM 0 HB2 ALA A 13 -10.533 -1.840 1.299 1.00 61.02 H new ATOM 0 HB3 ALA A 13 -9.335 -2.532 0.180 1.00 61.02 H new ATOM 175 N GLY A 14 -6.590 -1.544 0.200 1.00 24.21 N ATOM 176 CA GLY A 14 -5.209 -1.936 -0.030 1.00 64.54 C ATOM 177 C GLY A 14 -4.250 -0.804 0.344 1.00 32.33 C ATOM 178 O GLY A 14 -3.198 -1.046 0.933 1.00 72.50 O ATOM 0 H GLY A 14 -7.125 -1.352 -0.647 1.00 24.21 H new ATOM 0 HA2 GLY A 14 -4.976 -2.824 0.558 1.00 64.54 H new ATOM 0 HA3 GLY A 14 -5.072 -2.202 -1.078 1.00 64.54 H new ATOM 182 N SER A 15 -4.647 0.408 -0.015 1.00 22.24 N ATOM 183 CA SER A 15 -3.835 1.578 0.275 1.00 54.30 C ATOM 184 C SER A 15 -4.056 2.023 1.721 1.00 53.25 C ATOM 185 O SER A 15 -3.520 3.044 2.150 1.00 3.12 O ATOM 186 CB SER A 15 -4.155 2.723 -0.688 1.00 60.43 C ATOM 187 OG SER A 15 -3.028 3.564 -0.912 1.00 54.33 O ATOM 0 H SER A 15 -5.520 0.605 -0.504 1.00 22.24 H new ATOM 0 HA SER A 15 -2.787 1.309 0.141 1.00 54.30 H new ATOM 0 HB2 SER A 15 -4.495 2.312 -1.639 1.00 60.43 H new ATOM 0 HB3 SER A 15 -4.976 3.317 -0.285 1.00 60.43 H new ATOM 0 HG SER A 15 -3.273 4.281 -1.533 1.00 54.33 H new ATOM 193 N LYS A 16 -4.846 1.235 2.436 1.00 73.52 N ATOM 194 CA LYS A 16 -5.144 1.534 3.825 1.00 62.41 C ATOM 195 C LYS A 16 -3.836 1.677 4.605 1.00 1.53 C ATOM 196 O LYS A 16 -3.807 2.291 5.670 1.00 51.25 O ATOM 197 CB LYS A 16 -6.095 0.486 4.407 1.00 51.42 C ATOM 198 CG LYS A 16 -5.353 -0.814 4.721 1.00 14.05 C ATOM 199 CD LYS A 16 -4.766 -0.785 6.133 1.00 20.31 C ATOM 200 CE LYS A 16 -5.589 -1.653 7.086 1.00 54.11 C ATOM 201 NZ LYS A 16 -4.944 -1.717 8.417 1.00 44.21 N ATOM 0 H LYS A 16 -5.289 0.389 2.078 1.00 73.52 H new ATOM 0 HA LYS A 16 -5.668 2.486 3.904 1.00 62.41 H new ATOM 0 HB2 LYS A 16 -6.557 0.874 5.315 1.00 51.42 H new ATOM 0 HB3 LYS A 16 -6.900 0.288 3.699 1.00 51.42 H new ATOM 0 HG2 LYS A 16 -6.036 -1.658 4.625 1.00 14.05 H new ATOM 0 HG3 LYS A 16 -4.554 -0.965 3.995 1.00 14.05 H new ATOM 0 HD2 LYS A 16 -3.736 -1.140 6.110 1.00 20.31 H new ATOM 0 HD3 LYS A 16 -4.741 0.241 6.500 1.00 20.31 H new ATOM 0 HE2 LYS A 16 -6.595 -1.245 7.182 1.00 54.11 H new ATOM 0 HE3 LYS A 16 -5.691 -2.658 6.676 1.00 54.11 H new ATOM 0 HZ1 LYS A 16 -5.516 -2.310 9.052 1.00 44.21 H new ATOM 0 HZ2 LYS A 16 -3.993 -2.127 8.323 1.00 44.21 H new ATOM 0 HZ3 LYS A 16 -4.869 -0.758 8.813 1.00 44.21 H new ATOM 214 N LYS A 17 -2.784 1.101 4.042 1.00 11.02 N ATOM 215 CA LYS A 17 -1.474 1.156 4.670 1.00 64.51 C ATOM 216 C LYS A 17 -0.504 1.901 3.752 1.00 50.10 C ATOM 217 O LYS A 17 0.042 2.936 4.129 1.00 43.41 O ATOM 218 CB LYS A 17 -1.004 -0.248 5.053 1.00 23.01 C ATOM 219 CG LYS A 17 -0.734 -0.346 6.556 1.00 44.30 C ATOM 220 CD LYS A 17 -0.128 -1.704 6.917 1.00 44.14 C ATOM 221 CE LYS A 17 -1.179 -2.813 6.833 1.00 4.21 C ATOM 222 NZ LYS A 17 -0.882 -3.883 7.811 1.00 62.11 N ATOM 0 H LYS A 17 -2.812 0.594 3.158 1.00 11.02 H new ATOM 0 HA LYS A 17 -1.522 1.716 5.604 1.00 64.51 H new ATOM 0 HB2 LYS A 17 -1.761 -0.979 4.768 1.00 23.01 H new ATOM 0 HB3 LYS A 17 -0.098 -0.495 4.500 1.00 23.01 H new ATOM 0 HG2 LYS A 17 -0.056 0.451 6.860 1.00 44.30 H new ATOM 0 HG3 LYS A 17 -1.664 -0.201 7.106 1.00 44.30 H new ATOM 0 HD2 LYS A 17 0.698 -1.929 6.242 1.00 44.14 H new ATOM 0 HD3 LYS A 17 0.285 -1.665 7.925 1.00 44.14 H new ATOM 0 HE2 LYS A 17 -2.169 -2.400 7.027 1.00 4.21 H new ATOM 0 HE3 LYS A 17 -1.199 -3.228 5.825 1.00 4.21 H new ATOM 0 HZ1 LYS A 17 -1.605 -4.628 7.741 1.00 62.11 H new ATOM 0 HZ2 LYS A 17 0.054 -4.289 7.608 1.00 62.11 H new ATOM 0 HZ3 LYS A 17 -0.886 -3.486 8.772 1.00 62.11 H new HETATM 235 C1 ACA A 18 5.581 1.823 2.208 1.00 41.10 C HETATM 236 O1 ACA A 18 4.498 1.826 2.791 1.00 22.11 O HETATM 237 C2 ACA A 18 5.160 1.863 0.790 1.00 23.41 C HETATM 238 C3 ACA A 18 4.034 0.858 0.536 1.00 42.13 C HETATM 239 C4 ACA A 18 2.705 1.574 0.287 1.00 44.35 C HETATM 240 C5 ACA A 18 1.568 0.905 1.062 1.00 52.53 C HETATM 241 C6 ACA A 18 0.576 1.945 1.589 1.00 33.12 C HETATM 242 N6 ACA A 18 -0.319 1.345 2.563 1.00 65.31 N HETATM 0 HN61 ACA A 18 -0.225 0.358 2.801 1.00 65.31 H new HETATM 0 H62 ACA A 18 1.117 2.774 2.045 1.00 33.12 H new HETATM 0 H61 ACA A 18 -0.001 2.358 0.762 1.00 33.12 H new HETATM 0 H52 ACA A 18 1.049 0.198 0.415 1.00 52.53 H new HETATM 0 H51 ACA A 18 1.978 0.334 1.895 1.00 52.53 H new HETATM 0 H42 ACA A 18 2.789 2.619 0.587 1.00 44.35 H new HETATM 0 H41 ACA A 18 2.477 1.566 -0.779 1.00 44.35 H new HETATM 0 H32 ACA A 18 4.283 0.237 -0.324 1.00 42.13 H new HETATM 0 H31 ACA A 18 3.937 0.191 1.393 1.00 42.13 H new HETATM 0 H22 ACA A 18 4.824 2.867 0.533 1.00 23.41 H new HETATM 0 H21 ACA A 18 6.010 1.637 0.146 1.00 23.41 H new ATOM 254 N LYS A 19 6.542 0.935 2.415 1.00 30.22 N ATOM 255 CA LYS A 19 6.375 -0.136 3.383 1.00 74.10 C ATOM 256 C LYS A 19 7.457 -0.020 4.458 1.00 21.42 C ATOM 257 O LYS A 19 7.325 0.769 5.392 1.00 41.42 O ATOM 258 CB LYS A 19 6.351 -1.495 2.679 1.00 51.12 C ATOM 259 CG LYS A 19 6.223 -2.635 3.691 1.00 45.14 C ATOM 260 CD LYS A 19 4.877 -3.350 3.544 1.00 13.52 C ATOM 261 CE LYS A 19 3.716 -2.399 3.837 1.00 41.40 C ATOM 262 NZ LYS A 19 2.526 -3.156 4.282 1.00 64.45 N ATOM 0 HA LYS A 19 5.413 -0.047 3.888 1.00 74.10 H new ATOM 0 HB2 LYS A 19 5.517 -1.531 1.978 1.00 51.12 H new ATOM 0 HB3 LYS A 19 7.263 -1.622 2.096 1.00 51.12 H new ATOM 0 HG2 LYS A 19 7.035 -3.347 3.546 1.00 45.14 H new ATOM 0 HG3 LYS A 19 6.321 -2.241 4.703 1.00 45.14 H new ATOM 0 HD2 LYS A 19 4.780 -3.747 2.533 1.00 13.52 H new ATOM 0 HD3 LYS A 19 4.836 -4.200 4.225 1.00 13.52 H new ATOM 0 HE2 LYS A 19 4.009 -1.685 4.607 1.00 41.40 H new ATOM 0 HE3 LYS A 19 3.475 -1.824 2.943 1.00 41.40 H new ATOM 0 HZ1 LYS A 19 1.732 -2.500 4.428 1.00 64.45 H new ATOM 0 HZ2 LYS A 19 2.269 -3.856 3.557 1.00 64.45 H new ATOM 0 HZ3 LYS A 19 2.739 -3.645 5.175 1.00 64.45 H new ATOM 275 N ASN A 20 8.502 -0.816 4.290 1.00 34.22 N ATOM 276 CA ASN A 20 9.606 -0.812 5.234 1.00 54.40 C ATOM 277 C ASN A 20 10.912 -0.539 4.485 1.00 42.11 C ATOM 278 O ASN A 20 11.408 0.587 4.486 1.00 14.12 O ATOM 279 CB ASN A 20 9.737 -2.167 5.934 1.00 40.33 C ATOM 280 CG ASN A 20 8.911 -2.201 7.221 1.00 63.21 C ATOM 281 OD1 ASN A 20 9.307 -1.695 8.258 1.00 52.53 O ATOM 282 ND2 ASN A 20 7.743 -2.824 7.097 1.00 21.41 N ATOM 0 H ASN A 20 8.608 -1.469 3.513 1.00 34.22 H new ATOM 0 HA ASN A 20 9.411 -0.039 5.977 1.00 54.40 H new ATOM 0 HB2 ASN A 20 9.406 -2.960 5.264 1.00 40.33 H new ATOM 0 HB3 ASN A 20 10.784 -2.362 6.165 1.00 40.33 H new ATOM 0 HD21 ASN A 20 7.118 -2.900 7.899 1.00 21.41 H new ATOM 0 HD22 ASN A 20 7.472 -3.226 6.199 1.00 21.41 H new ATOM 289 N GLU A 21 11.430 -1.588 3.864 1.00 14.44 N ATOM 290 CA GLU A 21 12.669 -1.475 3.112 1.00 50.02 C ATOM 291 C GLU A 21 12.408 -0.822 1.753 1.00 61.11 C ATOM 292 O GLU A 21 13.234 -0.056 1.259 1.00 55.34 O ATOM 293 CB GLU A 21 13.335 -2.842 2.944 1.00 45.51 C ATOM 294 CG GLU A 21 12.515 -3.742 2.018 1.00 40.23 C ATOM 295 CD GLU A 21 12.872 -5.215 2.228 1.00 23.43 C ATOM 296 OE1 GLU A 21 14.058 -5.574 2.206 1.00 12.52 O ATOM 297 OE2 GLU A 21 11.865 -5.998 2.420 1.00 5.12 O ATOM 0 H GLU A 21 11.015 -2.520 3.866 1.00 14.44 H new ATOM 0 HA GLU A 21 13.354 -0.840 3.673 1.00 50.02 H new ATOM 0 HB2 GLU A 21 14.338 -2.714 2.538 1.00 45.51 H new ATOM 0 HB3 GLU A 21 13.444 -3.319 3.918 1.00 45.51 H new ATOM 0 HG2 GLU A 21 11.452 -3.591 2.206 1.00 40.23 H new ATOM 0 HG3 GLU A 21 12.697 -3.464 0.980 1.00 40.23 H new ATOM 305 N GLN A 22 11.255 -1.147 1.188 1.00 33.31 N ATOM 306 CA GLN A 22 10.875 -0.603 -0.103 1.00 22.35 C ATOM 307 C GLN A 22 11.285 0.868 -0.201 1.00 25.23 C ATOM 308 O GLN A 22 12.012 1.255 -1.115 1.00 20.10 O ATOM 309 CB GLN A 22 9.374 -0.771 -0.349 1.00 5.22 C ATOM 310 CG GLN A 22 9.067 -2.144 -0.950 1.00 20.42 C ATOM 311 CD GLN A 22 8.597 -3.122 0.129 1.00 33.11 C ATOM 312 OE1 GLN A 22 9.030 -3.084 1.269 1.00 13.14 O ATOM 313 NE2 GLN A 22 7.688 -3.997 -0.292 1.00 22.24 N ATOM 0 H GLN A 22 10.571 -1.781 1.602 1.00 33.31 H new ATOM 0 HA GLN A 22 11.401 -1.159 -0.879 1.00 22.35 H new ATOM 0 HB2 GLN A 22 8.833 -0.652 0.589 1.00 5.22 H new ATOM 0 HB3 GLN A 22 9.022 0.011 -1.022 1.00 5.22 H new ATOM 0 HG2 GLN A 22 8.298 -2.046 -1.717 1.00 20.42 H new ATOM 0 HG3 GLN A 22 9.957 -2.538 -1.440 1.00 20.42 H new ATOM 0 HE21 GLN A 22 7.368 -3.974 -1.260 1.00 22.24 H new ATOM 0 HE22 GLN A 22 7.311 -4.691 0.353 1.00 22.24 H new ATOM 322 N GLU A 23 10.800 1.649 0.754 1.00 73.03 N ATOM 323 CA GLU A 23 11.107 3.069 0.787 1.00 50.13 C ATOM 324 C GLU A 23 12.622 3.285 0.781 1.00 71.21 C ATOM 325 O GLU A 23 13.120 4.193 0.119 1.00 23.40 O ATOM 326 CB GLU A 23 10.462 3.740 2.002 1.00 33.05 C ATOM 327 CG GLU A 23 10.710 5.250 1.990 1.00 31.14 C ATOM 328 CD GLU A 23 9.534 6.004 2.613 1.00 15.21 C ATOM 329 OE1 GLU A 23 8.509 6.213 1.947 1.00 14.02 O ATOM 330 OE2 GLU A 23 9.711 6.377 3.835 1.00 55.12 O ATOM 0 H GLU A 23 10.197 1.325 1.510 1.00 73.03 H new ATOM 0 HA GLU A 23 10.691 3.532 -0.107 1.00 50.13 H new ATOM 0 HB2 GLU A 23 9.390 3.544 2.004 1.00 33.05 H new ATOM 0 HB3 GLU A 23 10.866 3.309 2.918 1.00 33.05 H new ATOM 0 HG2 GLU A 23 11.624 5.476 2.539 1.00 31.14 H new ATOM 0 HG3 GLU A 23 10.862 5.589 0.965 1.00 31.14 H new ATOM 338 N LEU A 24 13.311 2.434 1.526 1.00 40.45 N ATOM 339 CA LEU A 24 14.759 2.520 1.615 1.00 4.41 C ATOM 340 C LEU A 24 15.361 2.377 0.216 1.00 14.31 C ATOM 341 O LEU A 24 16.354 3.027 -0.106 1.00 42.34 O ATOM 342 CB LEU A 24 15.296 1.502 2.623 1.00 33.11 C ATOM 343 CG LEU A 24 16.632 1.850 3.282 1.00 13.44 C ATOM 344 CD1 LEU A 24 17.645 2.336 2.244 1.00 43.40 C ATOM 345 CD2 LEU A 24 16.438 2.864 4.412 1.00 53.01 C ATOM 0 H LEU A 24 12.894 1.681 2.074 1.00 40.45 H new ATOM 0 HA LEU A 24 15.060 3.497 1.994 1.00 4.41 H new ATOM 0 HB2 LEU A 24 14.551 1.369 3.407 1.00 33.11 H new ATOM 0 HB3 LEU A 24 15.402 0.542 2.118 1.00 33.11 H new ATOM 0 HG LEU A 24 17.039 0.943 3.729 1.00 13.44 H new ATOM 0 HD11 LEU A 24 18.586 2.577 2.739 1.00 43.40 H new ATOM 0 HD12 LEU A 24 17.814 1.552 1.505 1.00 43.40 H new ATOM 0 HD13 LEU A 24 17.258 3.226 1.747 1.00 43.40 H new ATOM 0 HD21 LEU A 24 17.403 3.094 4.864 1.00 53.01 H new ATOM 0 HD22 LEU A 24 15.998 3.777 4.010 1.00 53.01 H new ATOM 0 HD23 LEU A 24 15.774 2.444 5.168 1.00 53.01 H new ATOM 357 N LEU A 25 14.733 1.522 -0.578 1.00 10.23 N ATOM 358 CA LEU A 25 15.195 1.285 -1.935 1.00 13.05 C ATOM 359 C LEU A 25 14.431 2.198 -2.896 1.00 23.03 C ATOM 360 O LEU A 25 14.359 1.924 -4.094 1.00 44.51 O ATOM 361 CB LEU A 25 15.091 -0.201 -2.286 1.00 65.42 C ATOM 362 CG LEU A 25 15.661 -1.175 -1.252 1.00 24.45 C ATOM 363 CD1 LEU A 25 16.754 -0.508 -0.416 1.00 50.12 C ATOM 364 CD2 LEU A 25 14.549 -1.763 -0.381 1.00 73.23 C ATOM 0 H LEU A 25 13.909 0.985 -0.308 1.00 10.23 H new ATOM 0 HA LEU A 25 16.252 1.537 -2.026 1.00 13.05 H new ATOM 0 HB2 LEU A 25 14.040 -0.444 -2.445 1.00 65.42 H new ATOM 0 HB3 LEU A 25 15.603 -0.367 -3.234 1.00 65.42 H new ATOM 0 HG LEU A 25 16.125 -2.006 -1.784 1.00 24.45 H new ATOM 0 HD11 LEU A 25 17.142 -1.221 0.311 1.00 50.12 H new ATOM 0 HD12 LEU A 25 17.562 -0.179 -1.069 1.00 50.12 H new ATOM 0 HD13 LEU A 25 16.338 0.353 0.107 1.00 50.12 H new ATOM 0 HD21 LEU A 25 14.981 -2.452 0.345 1.00 73.23 H new ATOM 0 HD22 LEU A 25 14.034 -0.958 0.144 1.00 73.23 H new ATOM 0 HD23 LEU A 25 13.838 -2.299 -1.011 1.00 73.23 H new ATOM 376 N GLU A 26 13.879 3.265 -2.335 1.00 71.52 N ATOM 377 CA GLU A 26 13.122 4.219 -3.127 1.00 32.13 C ATOM 378 C GLU A 26 14.066 5.054 -3.996 1.00 65.32 C ATOM 379 O GLU A 26 13.768 5.327 -5.157 1.00 23.20 O ATOM 380 CB GLU A 26 12.264 5.116 -2.232 1.00 32.33 C ATOM 381 CG GLU A 26 11.459 6.114 -3.066 1.00 31.10 C ATOM 382 CD GLU A 26 10.234 6.610 -2.295 1.00 11.33 C ATOM 383 OE1 GLU A 26 10.239 7.741 -1.787 1.00 64.41 O ATOM 384 OE2 GLU A 26 9.252 5.776 -2.237 1.00 43.43 O ATOM 0 H GLU A 26 13.941 3.489 -1.342 1.00 71.52 H new ATOM 0 HA GLU A 26 12.450 3.666 -3.782 1.00 32.13 H new ATOM 0 HB2 GLU A 26 11.586 4.502 -1.639 1.00 32.33 H new ATOM 0 HB3 GLU A 26 12.903 5.654 -1.531 1.00 32.33 H new ATOM 0 HG2 GLU A 26 12.090 6.960 -3.336 1.00 31.10 H new ATOM 0 HG3 GLU A 26 11.142 5.643 -3.996 1.00 31.10 H new ATOM 392 N LEU A 27 15.185 5.436 -3.399 1.00 75.23 N ATOM 393 CA LEU A 27 16.175 6.234 -4.103 1.00 63.21 C ATOM 394 C LEU A 27 17.050 5.315 -4.957 1.00 14.13 C ATOM 395 O LEU A 27 17.595 5.740 -5.975 1.00 4.02 O ATOM 396 CB LEU A 27 16.966 7.097 -3.119 1.00 33.33 C ATOM 397 CG LEU A 27 16.175 8.192 -2.401 1.00 61.41 C ATOM 398 CD1 LEU A 27 16.526 9.575 -2.954 1.00 73.21 C ATOM 399 CD2 LEU A 27 14.672 7.914 -2.464 1.00 22.04 C ATOM 0 H LEU A 27 15.429 5.208 -2.435 1.00 75.23 H new ATOM 0 HA LEU A 27 15.688 6.933 -4.783 1.00 63.21 H new ATOM 0 HB2 LEU A 27 17.408 6.443 -2.367 1.00 33.33 H new ATOM 0 HB3 LEU A 27 17.790 7.565 -3.658 1.00 33.33 H new ATOM 0 HG LEU A 27 16.460 8.184 -1.349 1.00 61.41 H new ATOM 0 HD11 LEU A 27 15.950 10.335 -2.426 1.00 73.21 H new ATOM 0 HD12 LEU A 27 17.590 9.764 -2.813 1.00 73.21 H new ATOM 0 HD13 LEU A 27 16.288 9.613 -4.017 1.00 73.21 H new ATOM 0 HD21 LEU A 27 14.133 8.707 -1.946 1.00 22.04 H new ATOM 0 HD22 LEU A 27 14.352 7.878 -3.505 1.00 22.04 H new ATOM 0 HD23 LEU A 27 14.458 6.958 -1.985 1.00 22.04 H new ATOM 411 N ASP A 28 17.159 4.072 -4.512 1.00 75.51 N ATOM 412 CA ASP A 28 17.959 3.089 -5.223 1.00 1.34 C ATOM 413 C ASP A 28 17.374 2.876 -6.621 1.00 72.24 C ATOM 414 O ASP A 28 18.058 2.384 -7.516 1.00 54.25 O ATOM 415 CB ASP A 28 17.952 1.743 -4.496 1.00 70.32 C ATOM 416 CG ASP A 28 19.230 0.917 -4.652 1.00 40.40 C ATOM 417 OD1 ASP A 28 20.347 1.445 -4.551 1.00 53.33 O ATOM 418 OD2 ASP A 28 19.044 -0.337 -4.890 1.00 22.12 O ATOM 0 H ASP A 28 16.706 3.723 -3.667 1.00 75.51 H new ATOM 0 HA ASP A 28 18.981 3.463 -5.279 1.00 1.34 H new ATOM 0 HB2 ASP A 28 17.780 1.921 -3.435 1.00 70.32 H new ATOM 0 HB3 ASP A 28 17.110 1.154 -4.861 1.00 70.32 H new ATOM 424 N LYS A 29 16.112 3.256 -6.763 1.00 52.12 N ATOM 425 CA LYS A 29 15.427 3.112 -8.036 1.00 72.01 C ATOM 426 C LYS A 29 15.860 4.242 -8.974 1.00 74.41 C ATOM 427 O LYS A 29 15.386 4.328 -10.105 1.00 34.24 O ATOM 428 CB LYS A 29 13.914 3.035 -7.824 1.00 72.11 C ATOM 429 CG LYS A 29 13.442 1.580 -7.761 1.00 15.14 C ATOM 430 CD LYS A 29 14.393 0.732 -6.914 1.00 60.51 C ATOM 431 CE LYS A 29 13.630 -0.359 -6.160 1.00 61.42 C ATOM 432 NZ LYS A 29 12.838 -1.182 -7.102 1.00 74.05 N ATOM 0 H LYS A 29 15.547 3.663 -6.018 1.00 52.12 H new ATOM 0 HA LYS A 29 15.707 2.174 -8.516 1.00 72.01 H new ATOM 0 HB2 LYS A 29 13.646 3.548 -6.900 1.00 72.11 H new ATOM 0 HB3 LYS A 29 13.403 3.552 -8.636 1.00 72.11 H new ATOM 0 HG2 LYS A 29 12.438 1.538 -7.339 1.00 15.14 H new ATOM 0 HG3 LYS A 29 13.382 1.169 -8.769 1.00 15.14 H new ATOM 0 HD2 LYS A 29 15.148 0.276 -7.555 1.00 60.51 H new ATOM 0 HD3 LYS A 29 14.920 1.369 -6.204 1.00 60.51 H new ATOM 0 HE2 LYS A 29 14.331 -0.992 -5.616 1.00 61.42 H new ATOM 0 HE3 LYS A 29 12.970 0.095 -5.421 1.00 61.42 H new ATOM 0 HZ1 LYS A 29 12.492 -2.032 -6.614 1.00 74.05 H new ATOM 0 HZ2 LYS A 29 12.029 -0.629 -7.450 1.00 74.05 H new ATOM 0 HZ3 LYS A 29 13.436 -1.464 -7.905 1.00 74.05 H new ATOM 445 N TRP A 30 16.754 5.077 -8.468 1.00 42.42 N ATOM 446 CA TRP A 30 17.255 6.197 -9.246 1.00 11.03 C ATOM 447 C TRP A 30 17.585 5.687 -10.650 1.00 14.11 C ATOM 448 O TRP A 30 17.131 6.253 -11.643 1.00 65.34 O ATOM 449 CB TRP A 30 18.450 6.855 -8.553 1.00 40.23 C ATOM 450 CG TRP A 30 18.065 7.957 -7.563 1.00 12.42 C ATOM 451 CD1 TRP A 30 18.484 8.114 -6.299 1.00 12.01 C ATOM 452 CD2 TRP A 30 17.164 9.058 -7.808 1.00 74.41 C ATOM 453 NE1 TRP A 30 17.919 9.230 -5.715 1.00 73.23 N ATOM 454 CE2 TRP A 30 17.092 9.822 -6.661 1.00 34.32 C ATOM 455 CE3 TRP A 30 16.434 9.395 -8.962 1.00 65.42 C ATOM 456 CZ2 TRP A 30 16.301 10.971 -6.555 1.00 11.03 C ATOM 457 CZ3 TRP A 30 15.648 10.547 -8.840 1.00 42.23 C ATOM 458 CH2 TRP A 30 15.565 11.327 -7.691 1.00 23.33 C ATOM 0 H TRP A 30 17.145 5.001 -7.529 1.00 42.42 H new ATOM 0 HA TRP A 30 16.500 6.978 -9.328 1.00 11.03 H new ATOM 0 HB2 TRP A 30 19.018 6.089 -8.025 1.00 40.23 H new ATOM 0 HB3 TRP A 30 19.110 7.276 -9.311 1.00 40.23 H new ATOM 0 HD1 TRP A 30 19.176 7.451 -5.801 1.00 12.01 H new ATOM 0 HE1 TRP A 30 18.079 9.560 -4.763 1.00 73.23 H new ATOM 0 HE3 TRP A 30 16.476 8.812 -9.870 1.00 65.42 H new ATOM 0 HZ2 TRP A 30 16.260 11.552 -5.646 1.00 11.03 H new ATOM 0 HZ3 TRP A 30 15.066 10.851 -9.697 1.00 42.23 H new ATOM 0 HH2 TRP A 30 14.935 12.204 -7.676 1.00 23.33 H new ATOM 469 N ALA A 31 18.374 4.623 -10.688 1.00 50.53 N ATOM 470 CA ALA A 31 18.771 4.030 -11.954 1.00 65.22 C ATOM 471 C ALA A 31 17.542 3.426 -12.636 1.00 41.22 C ATOM 472 O ALA A 31 17.479 3.358 -13.863 1.00 74.12 O ATOM 473 CB ALA A 31 19.871 2.996 -11.711 1.00 50.21 C ATOM 0 H ALA A 31 18.749 4.156 -9.862 1.00 50.53 H new ATOM 0 HA ALA A 31 19.179 4.788 -12.622 1.00 65.22 H new ATOM 0 HB1 ALA A 31 20.169 2.551 -12.661 1.00 50.21 H new ATOM 0 HB2 ALA A 31 20.732 3.482 -11.252 1.00 50.21 H new ATOM 0 HB3 ALA A 31 19.497 2.217 -11.047 1.00 50.21 H new ATOM 479 N SER A 32 16.596 3.002 -11.811 1.00 14.10 N ATOM 480 CA SER A 32 15.373 2.404 -12.319 1.00 1.23 C ATOM 481 C SER A 32 14.844 3.220 -13.501 1.00 52.33 C ATOM 482 O SER A 32 14.191 2.677 -14.392 1.00 42.13 O ATOM 483 CB SER A 32 14.310 2.309 -11.223 1.00 51.03 C ATOM 484 OG SER A 32 13.393 1.244 -11.460 1.00 5.33 O ATOM 0 H SER A 32 16.652 3.061 -10.794 1.00 14.10 H new ATOM 0 HA SER A 32 15.601 1.393 -12.656 1.00 1.23 H new ATOM 0 HB2 SER A 32 14.796 2.161 -10.258 1.00 51.03 H new ATOM 0 HB3 SER A 32 13.765 3.251 -11.164 1.00 51.03 H new ATOM 0 HG SER A 32 13.208 1.179 -12.420 1.00 5.33 H new ATOM 490 N LEU A 33 15.146 4.510 -13.471 1.00 15.52 N ATOM 491 CA LEU A 33 14.710 5.404 -14.529 1.00 3.22 C ATOM 492 C LEU A 33 15.806 5.505 -15.592 1.00 43.42 C ATOM 493 O LEU A 33 15.515 5.641 -16.779 1.00 61.24 O ATOM 494 CB LEU A 33 14.291 6.757 -13.948 1.00 61.02 C ATOM 495 CG LEU A 33 12.794 6.939 -13.685 1.00 11.32 C ATOM 496 CD1 LEU A 33 12.475 8.390 -13.317 1.00 72.31 C ATOM 497 CD2 LEU A 33 11.966 6.455 -14.876 1.00 33.43 C ATOM 0 H LEU A 33 15.687 4.957 -12.731 1.00 15.52 H new ATOM 0 HA LEU A 33 13.824 5.005 -15.022 1.00 3.22 H new ATOM 0 HB2 LEU A 33 14.826 6.909 -13.010 1.00 61.02 H new ATOM 0 HB3 LEU A 33 14.618 7.541 -14.632 1.00 61.02 H new ATOM 0 HG LEU A 33 12.519 6.322 -12.830 1.00 11.32 H new ATOM 0 HD11 LEU A 33 11.405 8.492 -13.135 1.00 72.31 H new ATOM 0 HD12 LEU A 33 13.024 8.666 -12.417 1.00 72.31 H new ATOM 0 HD13 LEU A 33 12.768 9.046 -14.137 1.00 72.31 H new ATOM 0 HD21 LEU A 33 10.906 6.595 -14.663 1.00 33.43 H new ATOM 0 HD22 LEU A 33 12.237 7.027 -15.764 1.00 33.43 H new ATOM 0 HD23 LEU A 33 12.164 5.398 -15.051 1.00 33.43 H new ATOM 509 N TRP A 34 17.045 5.435 -15.126 1.00 3.42 N ATOM 510 CA TRP A 34 18.186 5.518 -16.020 1.00 12.22 C ATOM 511 C TRP A 34 17.865 4.701 -17.274 1.00 44.15 C ATOM 512 O TRP A 34 18.314 5.034 -18.369 1.00 53.42 O ATOM 513 CB TRP A 34 19.467 5.058 -15.320 1.00 73.10 C ATOM 514 CG TRP A 34 20.436 4.299 -16.230 1.00 63.35 C ATOM 515 CD1 TRP A 34 20.172 3.255 -17.028 1.00 44.42 C ATOM 516 CD2 TRP A 34 21.843 4.570 -16.402 1.00 73.55 C ATOM 517 NE1 TRP A 34 21.302 2.835 -17.699 1.00 42.11 N ATOM 518 CE2 TRP A 34 22.350 3.659 -17.307 1.00 65.22 C ATOM 519 CE3 TRP A 34 22.660 5.550 -15.813 1.00 21.24 C ATOM 520 CZ2 TRP A 34 23.692 3.640 -17.704 1.00 12.35 C ATOM 521 CZ3 TRP A 34 23.999 5.518 -16.221 1.00 63.35 C ATOM 522 CH2 TRP A 34 24.525 4.608 -17.130 1.00 21.22 C ATOM 0 H TRP A 34 17.283 5.322 -14.141 1.00 3.42 H new ATOM 0 HA TRP A 34 18.370 6.551 -16.314 1.00 12.22 H new ATOM 0 HB2 TRP A 34 19.977 5.929 -14.909 1.00 73.10 H new ATOM 0 HB3 TRP A 34 19.199 4.419 -14.478 1.00 73.10 H new ATOM 0 HD1 TRP A 34 19.198 2.800 -17.133 1.00 44.42 H new ATOM 0 HE1 TRP A 34 21.358 2.061 -18.361 1.00 42.11 H new ATOM 0 HE3 TRP A 34 22.285 6.271 -15.102 1.00 21.24 H new ATOM 0 HZ2 TRP A 34 24.065 2.918 -18.415 1.00 12.35 H new ATOM 0 HZ3 TRP A 34 24.670 6.252 -15.800 1.00 63.35 H new ATOM 0 HH2 TRP A 34 25.572 4.647 -17.393 1.00 21.22 H new ATOM 533 N ASN A 35 17.088 3.647 -17.070 1.00 32.35 N ATOM 534 CA ASN A 35 16.701 2.780 -18.171 1.00 71.24 C ATOM 535 C ASN A 35 15.433 3.331 -18.826 1.00 70.34 C ATOM 536 O ASN A 35 14.869 2.703 -19.722 1.00 15.42 O ATOM 537 CB ASN A 35 16.400 1.363 -17.676 1.00 64.41 C ATOM 538 CG ASN A 35 17.689 0.625 -17.310 1.00 61.24 C ATOM 539 OD1 ASN A 35 18.524 0.329 -18.148 1.00 12.44 O ATOM 540 ND2 ASN A 35 17.802 0.344 -16.015 1.00 3.34 N ATOM 0 H ASN A 35 16.716 3.374 -16.160 1.00 32.35 H new ATOM 0 HA ASN A 35 17.527 2.746 -18.881 1.00 71.24 H new ATOM 0 HB2 ASN A 35 15.744 1.409 -16.807 1.00 64.41 H new ATOM 0 HB3 ASN A 35 15.867 0.810 -18.449 1.00 64.41 H new ATOM 0 HD21 ASN A 35 18.626 -0.149 -15.670 1.00 3.34 H new ATOM 0 HD22 ASN A 35 17.065 0.621 -15.367 1.00 3.34 H new TER 547 ASN A 35