USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 336 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 2 SER OG : rot 150:sc= 0.439 USER MOD Set 1.2: A 4 THR OG1 : rot 114:sc= 1.42 USER MOD Single : A 1 GLY N :NH3+ 176:sc= 1.01 (180deg=0.981) USER MOD Single : A 8 GLN : amide:sc= -0.445 X(o=-0.44,f=-0.0065) USER MOD Single : A 9 THR OG1 : rot -30:sc= 1.15 USER MOD Single : A 11 LYS NZ :NH3+ -137:sc= -0.22 (180deg=-0.955) USER MOD Single : A 12 GLN : amide:sc= -1.14 X(o=-1.1,f=-0.65) USER MOD Single : A 14 MET CE :methyl -130:sc= -6.21! (180deg=-11.8!) USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= 0.809 (180deg=-0.146!) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0304 (180deg=-0.254) USER MOD Single : A 29 GLN : amide:sc= -7.82! C(o=-7.8!,f=-6.6!) USER MOD Single : A 30 THR OG1 : rot -98:sc= -1.18! USER MOD Single : A 31 ASN : amide:sc= -0.497 X(o=-0.5,f=0) USER MOD Single : A 33 ASN : amide:sc= -10.9! C(o=-11!,f=-5.7!) USER MOD Single : A 39 SER OG : rot 81:sc= 1.01 USER MOD Single : A 43 GLN : amide:sc= -0.91 K(o=-0.91,f=-1.8) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.613 7.044 -0.809 1.00 5.68 N ATOM 2 CA GLY A 1 -12.463 6.312 -1.782 1.00 4.90 C ATOM 3 C GLY A 1 -12.074 4.849 -1.908 1.00 3.69 C ATOM 4 O GLY A 1 -12.104 4.286 -3.006 1.00 3.47 O ATOM 0 H1 GLY A 1 -11.873 8.051 -0.809 1.00 5.68 H new ATOM 0 H2 GLY A 1 -11.756 6.650 0.143 1.00 5.68 H new ATOM 0 H3 GLY A 1 -10.613 6.945 -1.078 1.00 5.68 H new ATOM 0 HA2 GLY A 1 -13.506 6.382 -1.473 1.00 4.90 H new ATOM 0 HA3 GLY A 1 -12.387 6.790 -2.758 1.00 4.90 H new ATOM 10 N SER A 2 -11.724 4.227 -0.784 1.00 3.37 N ATOM 11 CA SER A 2 -11.302 2.832 -0.766 1.00 2.65 C ATOM 12 C SER A 2 -11.081 2.381 0.672 1.00 2.25 C ATOM 13 O SER A 2 -10.844 3.201 1.561 1.00 2.83 O ATOM 14 CB SER A 2 -10.009 2.651 -1.575 1.00 3.48 C ATOM 15 OG SER A 2 -9.597 1.291 -1.603 1.00 4.13 O ATOM 0 H SER A 2 -11.725 4.674 0.133 1.00 3.37 H new ATOM 0 HA SER A 2 -12.084 2.223 -1.220 1.00 2.65 H new ATOM 0 HB2 SER A 2 -10.164 3.006 -2.594 1.00 3.48 H new ATOM 0 HB3 SER A 2 -9.218 3.263 -1.141 1.00 3.48 H new ATOM 0 HG SER A 2 -9.120 1.111 -2.440 1.00 4.13 H new ATOM 21 N ALA A 3 -11.178 1.080 0.896 1.00 1.83 N ATOM 22 CA ALA A 3 -10.912 0.506 2.205 1.00 1.72 C ATOM 23 C ALA A 3 -9.591 -0.252 2.186 1.00 1.32 C ATOM 24 O ALA A 3 -8.945 -0.432 3.218 1.00 1.36 O ATOM 25 CB ALA A 3 -12.050 -0.413 2.626 1.00 2.19 C ATOM 0 H ALA A 3 -11.440 0.399 0.184 1.00 1.83 H new ATOM 0 HA ALA A 3 -10.840 1.314 2.933 1.00 1.72 H new ATOM 0 HB1 ALA A 3 -11.834 -0.834 3.608 1.00 2.19 H new ATOM 0 HB2 ALA A 3 -12.979 0.155 2.671 1.00 2.19 H new ATOM 0 HB3 ALA A 3 -12.153 -1.220 1.901 1.00 2.19 H new ATOM 31 N THR A 4 -9.200 -0.690 0.999 1.00 1.04 N ATOM 32 CA THR A 4 -7.968 -1.436 0.816 1.00 0.68 C ATOM 33 C THR A 4 -6.798 -0.537 0.531 1.00 0.46 C ATOM 34 O THR A 4 -5.750 -0.596 1.161 1.00 0.57 O ATOM 35 CB THR A 4 -8.135 -2.465 -0.309 1.00 0.56 C ATOM 36 OG1 THR A 4 -9.024 -1.939 -1.306 1.00 0.85 O ATOM 37 CG2 THR A 4 -8.680 -3.779 0.226 1.00 0.64 C ATOM 0 H THR A 4 -9.727 -0.538 0.139 1.00 1.04 H new ATOM 0 HA THR A 4 -7.758 -1.954 1.752 1.00 0.68 H new ATOM 0 HB THR A 4 -7.157 -2.659 -0.749 1.00 0.56 H new ATOM 0 HG1 THR A 4 -8.530 -1.792 -2.140 1.00 0.85 H new ATOM 0 HG21 THR A 4 -8.788 -4.489 -0.594 1.00 0.64 H new ATOM 0 HG22 THR A 4 -7.991 -4.183 0.968 1.00 0.64 H new ATOM 0 HG23 THR A 4 -9.652 -3.608 0.688 1.00 0.64 H new ATOM 45 N PHE A 5 -7.042 0.301 -0.408 1.00 0.30 N ATOM 46 CA PHE A 5 -6.058 1.221 -0.969 1.00 0.28 C ATOM 47 C PHE A 5 -6.475 2.719 -0.869 1.00 0.40 C ATOM 48 O PHE A 5 -6.381 3.460 -1.849 1.00 0.56 O ATOM 49 CB PHE A 5 -6.067 0.904 -2.417 1.00 0.41 C ATOM 50 CG PHE A 5 -6.105 -0.545 -2.697 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.271 -1.340 -2.012 1.00 0.29 C ATOM 52 CD2 PHE A 5 -6.995 -1.123 -3.591 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.281 -2.643 -2.157 1.00 0.29 C ATOM 54 CE2 PHE A 5 -6.995 -2.500 -3.752 1.00 0.51 C ATOM 55 CZ PHE A 5 -6.112 -3.251 -2.999 1.00 0.41 C ATOM 0 H PHE A 5 -7.962 0.387 -0.840 1.00 0.30 H new ATOM 0 HA PHE A 5 -5.111 1.104 -0.442 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -6.931 1.379 -2.881 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -5.179 1.334 -2.882 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.571 -0.894 -1.321 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -7.680 -0.507 -4.155 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.594 -3.240 -1.576 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -7.669 -2.975 -4.449 1.00 0.51 H new ATOM 0 HZ PHE A 5 -6.097 -4.327 -3.094 1.00 0.41 H new ATOM 65 N PRO A 6 -6.955 3.161 0.290 1.00 0.47 N ATOM 66 CA PRO A 6 -7.357 4.537 0.566 1.00 0.61 C ATOM 67 C PRO A 6 -6.199 5.518 0.621 1.00 0.46 C ATOM 68 O PRO A 6 -5.077 5.171 0.979 1.00 0.48 O ATOM 69 CB PRO A 6 -8.023 4.437 1.925 1.00 0.79 C ATOM 70 CG PRO A 6 -7.471 3.240 2.518 1.00 0.74 C ATOM 71 CD PRO A 6 -7.257 2.307 1.383 1.00 0.64 C ATOM 0 HA PRO A 6 -7.996 4.924 -0.227 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -7.811 5.315 2.535 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.107 4.368 1.831 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.535 3.452 3.035 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.153 2.815 3.254 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.441 1.613 1.585 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -8.145 1.706 1.187 1.00 0.64 H new ATOM 79 N GLU A 7 -6.524 6.756 0.278 1.00 0.39 N ATOM 80 CA GLU A 7 -5.574 7.845 0.128 1.00 0.36 C ATOM 81 C GLU A 7 -4.647 7.998 1.330 1.00 0.32 C ATOM 82 O GLU A 7 -3.486 8.363 1.161 1.00 0.38 O ATOM 83 CB GLU A 7 -6.328 9.148 -0.121 1.00 0.54 C ATOM 84 CG GLU A 7 -7.290 9.086 -1.296 1.00 0.88 C ATOM 85 CD GLU A 7 -8.697 8.672 -0.900 1.00 1.77 C ATOM 86 OE1 GLU A 7 -8.921 7.480 -0.598 1.00 2.46 O ATOM 87 OE2 GLU A 7 -9.590 9.545 -0.895 1.00 2.36 O ATOM 0 H GLU A 7 -7.486 7.037 0.091 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.940 7.605 -0.726 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.884 9.412 0.778 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -5.607 9.946 -0.296 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -7.328 10.063 -1.777 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -6.906 8.382 -2.034 1.00 0.88 H new ATOM 94 N GLN A 8 -5.158 7.750 2.534 1.00 0.40 N ATOM 95 CA GLN A 8 -4.318 7.757 3.734 1.00 0.58 C ATOM 96 C GLN A 8 -3.151 6.812 3.553 1.00 0.56 C ATOM 97 O GLN A 8 -1.985 7.207 3.598 1.00 0.60 O ATOM 98 CB GLN A 8 -5.102 7.298 4.959 1.00 0.78 C ATOM 99 CG GLN A 8 -6.536 7.757 4.968 1.00 1.62 C ATOM 100 CD GLN A 8 -7.060 8.000 6.371 1.00 1.94 C ATOM 101 OE1 GLN A 8 -7.901 8.869 6.591 1.00 2.74 O ATOM 102 NE2 GLN A 8 -6.577 7.227 7.330 1.00 1.96 N ATOM 0 H GLN A 8 -6.142 7.543 2.706 1.00 0.40 H new ATOM 0 HA GLN A 8 -3.971 8.779 3.883 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -5.078 6.209 5.007 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -4.606 7.668 5.856 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -6.624 8.675 4.387 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -7.157 7.008 4.476 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -5.880 6.516 7.109 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -6.902 7.342 8.290 1.00 1.96 H new ATOM 111 N THR A 9 -3.490 5.559 3.329 1.00 0.57 N ATOM 112 CA THR A 9 -2.526 4.516 3.156 1.00 0.61 C ATOM 113 C THR A 9 -1.726 4.729 1.897 1.00 0.45 C ATOM 114 O THR A 9 -0.543 4.422 1.840 1.00 0.45 O ATOM 115 CB THR A 9 -3.194 3.138 3.156 1.00 0.77 C ATOM 116 OG1 THR A 9 -4.145 3.021 2.095 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.890 2.883 4.480 1.00 0.91 C ATOM 0 H THR A 9 -4.457 5.243 3.263 1.00 0.57 H new ATOM 0 HA THR A 9 -1.840 4.551 4.002 1.00 0.61 H new ATOM 0 HB THR A 9 -2.409 2.396 3.007 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.529 3.902 1.902 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.359 1.899 4.461 1.00 0.91 H new ATOM 0 HG22 THR A 9 -3.160 2.922 5.288 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.652 3.645 4.643 1.00 0.91 H new ATOM 125 N ILE A 10 -2.391 5.289 0.914 1.00 0.35 N ATOM 126 CA ILE A 10 -1.762 5.675 -0.323 1.00 0.29 C ATOM 127 C ILE A 10 -0.589 6.550 0.009 1.00 0.19 C ATOM 128 O ILE A 10 0.545 6.213 -0.236 1.00 0.20 O ATOM 129 CB ILE A 10 -2.726 6.508 -1.205 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.876 5.670 -1.758 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.972 7.164 -2.340 1.00 0.57 C ATOM 132 CD1 ILE A 10 -3.485 4.776 -2.901 1.00 0.94 C ATOM 0 H ILE A 10 -3.390 5.490 0.952 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.469 4.774 -0.863 1.00 0.29 H new ATOM 0 HB ILE A 10 -3.159 7.277 -0.565 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -4.285 5.058 -0.954 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -4.673 6.337 -2.088 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.665 7.745 -2.949 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -1.205 7.823 -1.934 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -1.502 6.397 -2.956 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -4.356 4.214 -3.238 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -3.104 5.382 -3.723 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -2.711 4.083 -2.572 1.00 0.94 H new ATOM 144 N LYS A 11 -0.865 7.629 0.669 1.00 0.24 N ATOM 145 CA LYS A 11 0.150 8.594 0.935 1.00 0.32 C ATOM 146 C LYS A 11 1.155 8.120 1.943 1.00 0.34 C ATOM 147 O LYS A 11 2.289 8.538 1.882 1.00 0.38 O ATOM 148 CB LYS A 11 -0.469 9.920 1.311 1.00 0.47 C ATOM 149 CG LYS A 11 -1.317 10.475 0.189 1.00 0.54 C ATOM 150 CD LYS A 11 -2.097 11.694 0.624 1.00 0.72 C ATOM 151 CE LYS A 11 -2.667 12.433 -0.572 1.00 1.43 C ATOM 152 NZ LYS A 11 -1.598 12.863 -1.513 1.00 2.14 N ATOM 0 H LYS A 11 -1.788 7.863 1.034 1.00 0.24 H new ATOM 0 HA LYS A 11 0.716 8.738 0.015 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -1.081 9.796 2.204 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.318 10.632 1.560 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.678 10.735 -0.655 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -2.008 9.707 -0.159 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -2.906 11.393 1.289 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -1.449 12.361 1.192 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -3.374 11.789 -1.094 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -3.223 13.306 -0.230 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -1.786 13.835 -1.830 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -0.677 12.828 -1.032 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -1.583 12.227 -2.336 1.00 2.14 H new ATOM 166 N GLN A 12 0.748 7.276 2.873 1.00 0.37 N ATOM 167 CA GLN A 12 1.651 6.719 3.824 1.00 0.44 C ATOM 168 C GLN A 12 2.679 5.810 3.141 1.00 0.35 C ATOM 169 O GLN A 12 3.883 5.848 3.419 1.00 0.37 O ATOM 170 CB GLN A 12 0.816 5.940 4.823 1.00 0.55 C ATOM 171 CG GLN A 12 0.325 6.766 5.997 1.00 0.70 C ATOM 172 CD GLN A 12 1.429 7.562 6.659 1.00 1.45 C ATOM 173 OE1 GLN A 12 2.101 7.083 7.574 1.00 1.98 O ATOM 174 NE2 GLN A 12 1.628 8.786 6.197 1.00 2.14 N ATOM 0 H GLN A 12 -0.218 6.967 2.978 1.00 0.37 H new ATOM 0 HA GLN A 12 2.216 7.506 4.324 1.00 0.44 H new ATOM 0 HB2 GLN A 12 -0.044 5.514 4.307 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.406 5.105 5.201 1.00 0.55 H new ATOM 0 HG2 GLN A 12 -0.453 7.448 5.655 1.00 0.70 H new ATOM 0 HG3 GLN A 12 -0.132 6.105 6.734 1.00 0.70 H new ATOM 0 HE21 GLN A 12 1.049 9.145 5.438 1.00 2.14 H new ATOM 0 HE22 GLN A 12 2.360 9.371 6.600 1.00 2.14 H new ATOM 183 N LEU A 13 2.208 5.040 2.197 1.00 0.30 N ATOM 184 CA LEU A 13 3.005 4.002 1.613 1.00 0.30 C ATOM 185 C LEU A 13 3.728 4.530 0.407 1.00 0.24 C ATOM 186 O LEU A 13 4.838 4.121 0.101 1.00 0.29 O ATOM 187 CB LEU A 13 2.122 2.832 1.265 1.00 0.39 C ATOM 188 CG LEU A 13 1.338 2.325 2.456 1.00 0.49 C ATOM 189 CD1 LEU A 13 0.446 1.160 2.074 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.265 1.939 3.596 1.00 0.53 C ATOM 0 H LEU A 13 1.265 5.116 1.815 1.00 0.30 H new ATOM 0 HA LEU A 13 3.757 3.662 2.325 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.429 3.125 0.476 1.00 0.39 H new ATOM 0 HB3 LEU A 13 2.735 2.024 0.867 1.00 0.39 H new ATOM 0 HG LEU A 13 0.699 3.139 2.798 1.00 0.49 H new ATOM 0 HD11 LEU A 13 -0.103 0.819 2.952 1.00 0.60 H new ATOM 0 HD12 LEU A 13 -0.259 1.478 1.306 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.058 0.344 1.690 1.00 0.60 H new ATOM 0 HD21 LEU A 13 1.675 1.578 4.439 1.00 0.53 H new ATOM 0 HD22 LEU A 13 2.942 1.152 3.264 1.00 0.53 H new ATOM 0 HD23 LEU A 13 2.844 2.809 3.905 1.00 0.53 H new ATOM 202 N MET A 14 3.083 5.434 -0.304 1.00 0.21 N ATOM 203 CA MET A 14 3.743 6.192 -1.310 1.00 0.28 C ATOM 204 C MET A 14 4.761 7.130 -0.678 1.00 0.26 C ATOM 205 O MET A 14 5.728 7.548 -1.310 1.00 0.34 O ATOM 206 CB MET A 14 2.689 6.939 -2.061 1.00 0.38 C ATOM 207 CG MET A 14 1.899 6.077 -3.019 1.00 0.47 C ATOM 208 SD MET A 14 1.104 4.590 -2.350 1.00 1.34 S ATOM 209 CE MET A 14 2.443 3.408 -2.320 1.00 1.48 C ATOM 0 H MET A 14 2.093 5.652 -0.190 1.00 0.21 H new ATOM 0 HA MET A 14 4.295 5.548 -1.994 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.003 7.397 -1.348 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.158 7.750 -2.618 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.125 6.698 -3.470 1.00 0.47 H new ATOM 0 HG3 MET A 14 2.568 5.768 -3.822 1.00 0.47 H new ATOM 0 HE1 MET A 14 2.122 2.482 -2.797 1.00 1.48 H new ATOM 0 HE2 MET A 14 3.299 3.815 -2.858 1.00 1.48 H new ATOM 0 HE3 MET A 14 2.726 3.205 -1.287 1.00 1.48 H new ATOM 219 N ASP A 15 4.515 7.447 0.584 1.00 0.24 N ATOM 220 CA ASP A 15 5.449 8.219 1.401 1.00 0.32 C ATOM 221 C ASP A 15 6.771 7.484 1.542 1.00 0.28 C ATOM 222 O ASP A 15 7.829 8.109 1.594 1.00 0.34 O ATOM 223 CB ASP A 15 4.854 8.485 2.782 1.00 0.40 C ATOM 224 CG ASP A 15 5.816 9.180 3.727 1.00 0.57 C ATOM 225 OD1 ASP A 15 5.920 10.425 3.665 1.00 0.78 O ATOM 226 OD2 ASP A 15 6.460 8.494 4.546 1.00 0.68 O ATOM 0 H ASP A 15 3.662 7.178 1.074 1.00 0.24 H new ATOM 0 HA ASP A 15 5.629 9.172 0.903 1.00 0.32 H new ATOM 0 HB2 ASP A 15 3.958 9.096 2.672 1.00 0.40 H new ATOM 0 HB3 ASP A 15 4.542 7.539 3.224 1.00 0.40 H new ATOM 231 N LEU A 16 6.716 6.149 1.589 1.00 0.23 N ATOM 232 CA LEU A 16 7.874 5.331 1.576 1.00 0.25 C ATOM 233 C LEU A 16 8.755 5.600 0.352 1.00 0.21 C ATOM 234 O LEU A 16 9.941 5.271 0.332 1.00 0.27 O ATOM 235 CB LEU A 16 7.313 3.950 1.528 1.00 0.36 C ATOM 236 CG LEU A 16 7.031 3.288 2.853 1.00 0.46 C ATOM 237 CD1 LEU A 16 6.414 4.245 3.858 1.00 1.38 C ATOM 238 CD2 LEU A 16 6.128 2.087 2.653 1.00 1.24 C ATOM 0 H LEU A 16 5.842 5.625 1.637 1.00 0.23 H new ATOM 0 HA LEU A 16 8.520 5.512 2.435 1.00 0.25 H new ATOM 0 HB2 LEU A 16 6.385 3.979 0.958 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.008 3.319 0.973 1.00 0.36 H new ATOM 0 HG LEU A 16 7.987 2.963 3.263 1.00 0.46 H new ATOM 0 HD11 LEU A 16 6.230 3.720 4.795 1.00 1.38 H new ATOM 0 HD12 LEU A 16 7.097 5.076 4.036 1.00 1.38 H new ATOM 0 HD13 LEU A 16 5.472 4.627 3.465 1.00 1.38 H new ATOM 0 HD21 LEU A 16 5.930 1.616 3.616 1.00 1.24 H new ATOM 0 HD22 LEU A 16 5.187 2.409 2.207 1.00 1.24 H new ATOM 0 HD23 LEU A 16 6.616 1.371 1.992 1.00 1.24 H new ATOM 250 N GLY A 17 8.152 6.201 -0.656 1.00 0.20 N ATOM 251 CA GLY A 17 8.833 6.468 -1.908 1.00 0.22 C ATOM 252 C GLY A 17 8.221 5.659 -3.024 1.00 0.18 C ATOM 253 O GLY A 17 8.658 5.708 -4.172 1.00 0.32 O ATOM 0 H GLY A 17 7.182 6.516 -0.631 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.770 7.530 -2.144 1.00 0.22 H new ATOM 0 HA3 GLY A 17 9.891 6.225 -1.812 1.00 0.22 H new ATOM 257 N PHE A 18 7.189 4.921 -2.661 1.00 0.15 N ATOM 258 CA PHE A 18 6.531 3.983 -3.547 1.00 0.14 C ATOM 259 C PHE A 18 5.421 4.643 -4.356 1.00 0.17 C ATOM 260 O PHE A 18 4.881 5.674 -3.962 1.00 0.28 O ATOM 261 CB PHE A 18 6.008 2.864 -2.673 1.00 0.19 C ATOM 262 CG PHE A 18 7.121 2.145 -2.065 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.176 1.670 -2.824 1.00 0.30 C ATOM 264 CD2 PHE A 18 7.135 1.979 -0.735 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.221 1.026 -2.209 1.00 0.39 C ATOM 266 CE2 PHE A 18 8.145 1.365 -0.128 1.00 0.36 C ATOM 267 CZ PHE A 18 9.193 0.884 -0.842 1.00 0.41 C ATOM 0 H PHE A 18 6.779 4.958 -1.728 1.00 0.15 H new ATOM 0 HA PHE A 18 7.230 3.598 -4.290 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.359 3.270 -1.897 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.403 2.179 -3.268 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.177 1.805 -3.895 1.00 0.30 H new ATOM 0 HD2 PHE A 18 6.310 2.351 -0.146 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.047 0.639 -2.787 1.00 0.39 H new ATOM 0 HE2 PHE A 18 8.131 1.248 0.946 1.00 0.36 H new ATOM 0 HZ PHE A 18 10.008 0.388 -0.335 1.00 0.41 H new ATOM 277 N PRO A 19 5.101 4.085 -5.528 1.00 0.16 N ATOM 278 CA PRO A 19 4.010 4.563 -6.370 1.00 0.20 C ATOM 279 C PRO A 19 2.660 4.072 -5.894 1.00 0.19 C ATOM 280 O PRO A 19 2.572 3.132 -5.123 1.00 0.23 O ATOM 281 CB PRO A 19 4.331 3.933 -7.701 1.00 0.28 C ATOM 282 CG PRO A 19 4.841 2.624 -7.313 1.00 0.27 C ATOM 283 CD PRO A 19 5.752 2.914 -6.148 1.00 0.20 C ATOM 0 HA PRO A 19 3.940 5.651 -6.379 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.449 3.853 -8.336 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.072 4.510 -8.255 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.033 1.950 -7.029 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.380 2.148 -8.132 1.00 0.27 H new ATOM 0 HD2 PRO A 19 5.814 2.071 -5.460 1.00 0.20 H new ATOM 0 HD3 PRO A 19 6.769 3.137 -6.472 1.00 0.20 H new ATOM 291 N ARG A 20 1.623 4.669 -6.416 1.00 0.20 N ATOM 292 CA ARG A 20 0.256 4.325 -6.059 1.00 0.18 C ATOM 293 C ARG A 20 -0.006 2.857 -6.338 1.00 0.16 C ATOM 294 O ARG A 20 -0.656 2.153 -5.563 1.00 0.15 O ATOM 295 CB ARG A 20 -0.691 5.178 -6.881 1.00 0.21 C ATOM 296 CG ARG A 20 -2.115 4.704 -6.838 1.00 0.25 C ATOM 297 CD ARG A 20 -3.020 5.639 -7.602 1.00 0.40 C ATOM 298 NE ARG A 20 -4.409 5.197 -7.584 1.00 0.63 N ATOM 299 CZ ARG A 20 -5.416 5.889 -8.108 1.00 1.08 C ATOM 300 NH1 ARG A 20 -5.192 7.069 -8.679 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.647 5.397 -8.050 1.00 1.25 N ATOM 0 H ARG A 20 1.694 5.415 -7.108 1.00 0.20 H new ATOM 0 HA ARG A 20 0.100 4.510 -4.996 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.648 6.206 -6.520 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.351 5.189 -7.917 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -2.181 3.702 -7.261 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.448 4.635 -5.802 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.953 6.639 -7.173 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.677 5.712 -8.634 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.621 4.302 -7.142 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -4.245 7.446 -8.716 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -5.967 7.597 -9.080 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.815 4.494 -7.606 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -7.425 5.922 -8.450 1.00 1.25 H new ATOM 315 N ASP A 21 0.535 2.422 -7.455 1.00 0.19 N ATOM 316 CA ASP A 21 0.473 1.026 -7.881 1.00 0.21 C ATOM 317 C ASP A 21 1.002 0.092 -6.789 1.00 0.19 C ATOM 318 O ASP A 21 0.570 -1.056 -6.674 1.00 0.21 O ATOM 319 CB ASP A 21 1.281 0.845 -9.168 1.00 0.30 C ATOM 320 CG ASP A 21 1.315 -0.593 -9.645 1.00 1.14 C ATOM 321 OD1 ASP A 21 0.248 -1.139 -9.981 1.00 1.22 O ATOM 322 OD2 ASP A 21 2.415 -1.178 -9.702 1.00 2.00 O ATOM 0 H ASP A 21 1.037 3.027 -8.105 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.569 0.767 -8.067 1.00 0.21 H new ATOM 0 HB2 ASP A 21 0.854 1.472 -9.951 1.00 0.30 H new ATOM 0 HB3 ASP A 21 2.301 1.192 -9.003 1.00 0.30 H new ATOM 327 N ALA A 22 1.916 0.604 -5.968 1.00 0.19 N ATOM 328 CA ALA A 22 2.505 -0.177 -4.891 1.00 0.19 C ATOM 329 C ALA A 22 1.527 -0.351 -3.734 1.00 0.16 C ATOM 330 O ALA A 22 1.569 -1.370 -3.048 1.00 0.18 O ATOM 331 CB ALA A 22 3.800 0.452 -4.404 1.00 0.22 C ATOM 0 H ALA A 22 2.264 1.561 -6.031 1.00 0.19 H new ATOM 0 HA ALA A 22 2.734 -1.165 -5.291 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.218 -0.153 -3.599 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.512 0.502 -5.228 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.600 1.458 -4.035 1.00 0.22 H new ATOM 337 N VAL A 23 0.640 0.628 -3.512 1.00 0.14 N ATOM 338 CA VAL A 23 -0.371 0.487 -2.486 1.00 0.13 C ATOM 339 C VAL A 23 -1.284 -0.634 -2.908 1.00 0.12 C ATOM 340 O VAL A 23 -1.547 -1.567 -2.189 1.00 0.14 O ATOM 341 CB VAL A 23 -1.170 1.802 -2.257 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.534 1.756 -2.890 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.325 2.086 -0.788 1.00 0.14 C ATOM 0 H VAL A 23 0.611 1.508 -4.026 1.00 0.14 H new ATOM 0 HA VAL A 23 0.106 0.262 -1.532 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.595 2.598 -2.730 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -3.054 2.696 -2.703 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.431 1.605 -3.965 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -3.107 0.933 -2.461 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.887 3.010 -0.653 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.860 1.264 -0.313 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.341 2.190 -0.332 1.00 0.14 H new ATOM 353 N VAL A 24 -1.699 -0.569 -4.125 1.00 0.12 N ATOM 354 CA VAL A 24 -2.623 -1.533 -4.628 1.00 0.13 C ATOM 355 C VAL A 24 -2.039 -2.932 -4.649 1.00 0.15 C ATOM 356 O VAL A 24 -2.660 -3.835 -4.124 1.00 0.19 O ATOM 357 CB VAL A 24 -3.157 -1.106 -5.997 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.819 -2.271 -6.713 1.00 0.21 C ATOM 359 CG2 VAL A 24 -4.140 0.036 -5.815 1.00 0.20 C ATOM 0 H VAL A 24 -1.413 0.144 -4.796 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.468 -1.572 -3.941 1.00 0.13 H new ATOM 0 HB VAL A 24 -2.323 -0.773 -6.614 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -4.189 -1.939 -7.683 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -3.092 -3.070 -6.856 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.651 -2.641 -6.114 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.524 0.344 -6.788 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.967 -0.293 -5.186 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.636 0.878 -5.340 1.00 0.20 H new ATOM 369 N LYS A 25 -0.841 -3.115 -5.185 1.00 0.15 N ATOM 370 CA LYS A 25 -0.234 -4.442 -5.191 1.00 0.17 C ATOM 371 C LYS A 25 -0.124 -4.979 -3.773 1.00 0.17 C ATOM 372 O LYS A 25 -0.440 -6.143 -3.490 1.00 0.20 O ATOM 373 CB LYS A 25 1.157 -4.388 -5.810 1.00 0.22 C ATOM 374 CG LYS A 25 1.161 -4.421 -7.321 1.00 0.32 C ATOM 375 CD LYS A 25 2.543 -4.107 -7.858 1.00 1.06 C ATOM 376 CE LYS A 25 2.681 -4.475 -9.328 1.00 1.36 C ATOM 377 NZ LYS A 25 1.742 -3.715 -10.191 1.00 2.00 N ATOM 0 H LYS A 25 -0.278 -2.380 -5.613 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.869 -5.102 -5.783 1.00 0.17 H new ATOM 0 HB2 LYS A 25 1.657 -3.479 -5.476 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.742 -5.229 -5.437 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.844 -5.404 -7.669 1.00 0.32 H new ATOM 0 HG3 LYS A 25 0.442 -3.699 -7.708 1.00 0.32 H new ATOM 0 HD2 LYS A 25 2.749 -3.044 -7.730 1.00 1.06 H new ATOM 0 HD3 LYS A 25 3.289 -4.649 -7.277 1.00 1.06 H new ATOM 0 HE2 LYS A 25 3.704 -4.285 -9.653 1.00 1.36 H new ATOM 0 HE3 LYS A 25 2.500 -5.543 -9.451 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 1.596 -4.230 -11.083 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 0.831 -3.606 -9.701 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 2.140 -2.776 -10.395 1.00 2.00 H new ATOM 391 N ALA A 26 0.269 -4.098 -2.873 1.00 0.18 N ATOM 392 CA ALA A 26 0.643 -4.521 -1.544 1.00 0.21 C ATOM 393 C ALA A 26 -0.562 -4.736 -0.692 1.00 0.18 C ATOM 394 O ALA A 26 -0.679 -5.752 -0.002 1.00 0.24 O ATOM 395 CB ALA A 26 1.576 -3.523 -0.898 1.00 0.26 C ATOM 0 H ALA A 26 0.336 -3.094 -3.039 1.00 0.18 H new ATOM 0 HA ALA A 26 1.171 -5.470 -1.636 1.00 0.21 H new ATOM 0 HB1 ALA A 26 1.841 -3.867 0.102 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.479 -3.427 -1.500 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.081 -2.554 -0.829 1.00 0.26 H new ATOM 401 N LEU A 27 -1.463 -3.795 -0.754 1.00 0.13 N ATOM 402 CA LEU A 27 -2.651 -3.848 0.023 1.00 0.14 C ATOM 403 C LEU A 27 -3.524 -4.940 -0.564 1.00 0.14 C ATOM 404 O LEU A 27 -4.368 -5.487 0.095 1.00 0.19 O ATOM 405 CB LEU A 27 -3.347 -2.490 0.026 1.00 0.17 C ATOM 406 CG LEU A 27 -2.649 -1.318 0.712 1.00 0.19 C ATOM 407 CD1 LEU A 27 -2.922 -1.317 2.186 1.00 0.75 C ATOM 408 CD2 LEU A 27 -1.181 -1.333 0.483 1.00 0.70 C ATOM 0 H LEU A 27 -1.385 -2.971 -1.350 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.432 -4.080 1.065 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.528 -2.208 -1.011 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.322 -2.618 0.497 1.00 0.17 H new ATOM 0 HG LEU A 27 -3.057 -0.410 0.268 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.413 -0.472 2.650 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -3.995 -1.233 2.357 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -2.557 -2.246 2.624 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.725 -0.482 0.989 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.761 -2.258 0.878 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.979 -1.270 -0.586 1.00 0.70 H new ATOM 420 N LYS A 28 -3.338 -5.224 -1.843 1.00 0.13 N ATOM 421 CA LYS A 28 -4.018 -6.348 -2.463 1.00 0.20 C ATOM 422 C LYS A 28 -3.729 -7.642 -1.733 1.00 0.27 C ATOM 423 O LYS A 28 -4.665 -8.321 -1.315 1.00 0.38 O ATOM 424 CB LYS A 28 -3.656 -6.506 -3.929 1.00 0.25 C ATOM 425 CG LYS A 28 -4.656 -5.852 -4.862 1.00 0.34 C ATOM 426 CD LYS A 28 -4.064 -5.702 -6.240 1.00 1.34 C ATOM 427 CE LYS A 28 -3.865 -7.048 -6.921 1.00 1.74 C ATOM 428 NZ LYS A 28 -5.159 -7.726 -7.194 1.00 2.53 N ATOM 0 H LYS A 28 -2.727 -4.697 -2.467 1.00 0.13 H new ATOM 0 HA LYS A 28 -5.083 -6.128 -2.396 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.670 -6.074 -4.102 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.586 -7.567 -4.167 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -5.564 -6.453 -4.912 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -4.942 -4.875 -4.473 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -4.718 -5.079 -6.850 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -3.107 -5.186 -6.170 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -3.325 -6.905 -7.857 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -3.246 -7.686 -6.290 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -5.006 -8.511 -7.858 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -5.551 -8.096 -6.305 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -5.826 -7.046 -7.610 1.00 2.53 H new ATOM 442 N GLN A 29 -2.450 -8.010 -1.546 1.00 0.30 N ATOM 443 CA GLN A 29 -2.197 -9.307 -0.956 1.00 0.48 C ATOM 444 C GLN A 29 -2.449 -9.297 0.546 1.00 0.37 C ATOM 445 O GLN A 29 -2.834 -10.305 1.138 1.00 0.49 O ATOM 446 CB GLN A 29 -0.800 -9.747 -1.270 1.00 0.75 C ATOM 447 CG GLN A 29 0.275 -8.965 -0.595 1.00 0.84 C ATOM 448 CD GLN A 29 1.137 -8.258 -1.596 1.00 0.77 C ATOM 449 OE1 GLN A 29 1.344 -8.733 -2.711 1.00 1.50 O ATOM 450 NE2 GLN A 29 1.639 -7.117 -1.213 1.00 0.55 N ATOM 0 H GLN A 29 -1.628 -7.455 -1.783 1.00 0.30 H new ATOM 0 HA GLN A 29 -2.894 -10.024 -1.390 1.00 0.48 H new ATOM 0 HB2 GLN A 29 -0.695 -10.796 -0.992 1.00 0.75 H new ATOM 0 HB3 GLN A 29 -0.650 -9.686 -2.348 1.00 0.75 H new ATOM 0 HG2 GLN A 29 -0.171 -8.238 0.083 1.00 0.84 H new ATOM 0 HG3 GLN A 29 0.888 -9.632 0.011 1.00 0.84 H new ATOM 0 HE21 GLN A 29 1.441 -6.761 -0.278 1.00 0.55 H new ATOM 0 HE22 GLN A 29 2.230 -6.581 -1.848 1.00 0.55 H new ATOM 459 N THR A 30 -2.229 -8.147 1.144 1.00 0.26 N ATOM 460 CA THR A 30 -2.458 -7.956 2.565 1.00 0.27 C ATOM 461 C THR A 30 -3.909 -7.599 2.869 1.00 0.23 C ATOM 462 O THR A 30 -4.321 -7.529 4.025 1.00 0.31 O ATOM 463 CB THR A 30 -1.568 -6.836 3.092 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.779 -5.649 2.324 1.00 0.27 O ATOM 465 CG2 THR A 30 -0.105 -7.243 3.038 1.00 0.33 C ATOM 0 H THR A 30 -1.886 -7.316 0.662 1.00 0.26 H new ATOM 0 HA THR A 30 -2.221 -8.901 3.054 1.00 0.27 H new ATOM 0 HB THR A 30 -1.830 -6.641 4.132 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.077 -5.570 1.645 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.513 -6.430 3.418 1.00 0.33 H new ATOM 0 HG22 THR A 30 0.048 -8.132 3.650 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.175 -7.459 2.007 1.00 0.33 H new ATOM 473 N ASN A 31 -4.660 -7.363 1.807 1.00 0.19 N ATOM 474 CA ASN A 31 -6.050 -6.919 1.879 1.00 0.19 C ATOM 475 C ASN A 31 -6.184 -5.593 2.626 1.00 0.20 C ATOM 476 O ASN A 31 -6.924 -5.496 3.605 1.00 0.28 O ATOM 477 CB ASN A 31 -6.945 -7.986 2.527 1.00 0.26 C ATOM 478 CG ASN A 31 -6.920 -9.324 1.806 1.00 0.68 C ATOM 479 OD1 ASN A 31 -6.978 -10.374 2.445 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.867 -9.307 0.479 1.00 1.15 N ATOM 0 H ASN A 31 -4.319 -7.475 0.852 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.385 -6.763 0.853 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.630 -8.134 3.560 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -7.971 -7.618 2.557 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -6.874 -10.183 -0.043 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -6.820 -8.418 -0.018 1.00 1.15 H new ATOM 487 N GLY A 32 -5.473 -4.566 2.161 1.00 0.17 N ATOM 488 CA GLY A 32 -5.714 -3.236 2.633 1.00 0.21 C ATOM 489 C GLY A 32 -5.110 -2.873 3.993 1.00 0.21 C ATOM 490 O GLY A 32 -5.305 -1.744 4.441 1.00 0.33 O ATOM 0 H GLY A 32 -4.734 -4.646 1.463 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.329 -2.536 1.891 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.792 -3.083 2.687 1.00 0.21 H new ATOM 494 N ASN A 33 -4.391 -3.768 4.689 1.00 0.19 N ATOM 495 CA ASN A 33 -3.808 -3.358 5.948 1.00 0.23 C ATOM 496 C ASN A 33 -2.387 -2.819 5.744 1.00 0.21 C ATOM 497 O ASN A 33 -1.468 -3.528 5.340 1.00 0.30 O ATOM 498 CB ASN A 33 -3.946 -4.460 7.010 1.00 0.28 C ATOM 499 CG ASN A 33 -2.986 -5.630 6.934 1.00 0.33 C ATOM 500 OD1 ASN A 33 -2.699 -6.263 7.950 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.470 -5.914 5.767 1.00 0.38 N ATOM 0 H ASN A 33 -4.212 -4.732 4.408 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.371 -2.517 6.353 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.835 -3.997 7.991 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.961 -4.854 6.956 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -1.806 -6.683 5.677 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -2.732 -5.367 4.947 1.00 0.38 H new ATOM 508 N ALA A 34 -2.249 -1.522 6.003 1.00 0.20 N ATOM 509 CA ALA A 34 -1.122 -0.729 5.519 1.00 0.25 C ATOM 510 C ALA A 34 0.236 -1.202 5.990 1.00 0.23 C ATOM 511 O ALA A 34 1.158 -1.310 5.180 1.00 0.35 O ATOM 512 CB ALA A 34 -1.317 0.736 5.879 1.00 0.38 C ATOM 0 H ALA A 34 -2.919 -0.988 6.557 1.00 0.20 H new ATOM 0 HA ALA A 34 -1.119 -0.861 4.437 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.470 1.316 5.513 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -2.235 1.104 5.421 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.386 0.838 6.962 1.00 0.38 H new ATOM 518 N GLU A 35 0.382 -1.472 7.271 1.00 0.24 N ATOM 519 CA GLU A 35 1.617 -1.814 7.825 1.00 0.26 C ATOM 520 C GLU A 35 2.192 -3.044 7.183 1.00 0.20 C ATOM 521 O GLU A 35 3.356 -3.102 6.768 1.00 0.19 O ATOM 522 CB GLU A 35 1.367 -2.018 9.281 1.00 0.39 C ATOM 523 CG GLU A 35 1.823 -0.875 10.113 1.00 0.69 C ATOM 524 CD GLU A 35 0.894 0.316 10.024 1.00 1.48 C ATOM 525 OE1 GLU A 35 -0.195 0.269 10.635 1.00 2.04 O ATOM 526 OE2 GLU A 35 1.227 1.291 9.320 1.00 1.82 O ATOM 0 H GLU A 35 -0.385 -1.452 7.943 1.00 0.24 H new ATOM 0 HA GLU A 35 2.355 -1.030 7.657 1.00 0.26 H new ATOM 0 HB2 GLU A 35 0.301 -2.175 9.443 1.00 0.39 H new ATOM 0 HB3 GLU A 35 1.876 -2.925 9.608 1.00 0.39 H new ATOM 0 HG2 GLU A 35 1.900 -1.195 11.152 1.00 0.69 H new ATOM 0 HG3 GLU A 35 2.822 -0.576 9.797 1.00 0.69 H new ATOM 533 N PHE A 36 1.327 -3.998 7.093 1.00 0.19 N ATOM 534 CA PHE A 36 1.606 -5.262 6.471 1.00 0.21 C ATOM 535 C PHE A 36 1.876 -5.091 5.002 1.00 0.21 C ATOM 536 O PHE A 36 2.753 -5.738 4.436 1.00 0.30 O ATOM 537 CB PHE A 36 0.411 -6.173 6.700 1.00 0.26 C ATOM 538 CG PHE A 36 0.498 -6.868 8.011 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.597 -6.115 9.154 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.504 -8.249 8.114 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.702 -6.688 10.366 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.608 -8.851 9.355 1.00 0.56 C ATOM 543 CZ PHE A 36 0.707 -8.065 10.489 1.00 0.57 C ATOM 0 H PHE A 36 0.378 -3.924 7.459 1.00 0.19 H new ATOM 0 HA PHE A 36 2.501 -5.703 6.910 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.507 -5.587 6.658 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.356 -6.910 5.899 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.590 -5.038 9.078 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.427 -8.857 7.224 1.00 0.45 H new ATOM 0 HE1 PHE A 36 0.783 -6.069 11.248 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.612 -9.928 9.438 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.788 -8.524 11.463 1.00 0.57 H new ATOM 553 N ALA A 37 1.140 -4.188 4.396 1.00 0.27 N ATOM 554 CA ALA A 37 1.225 -3.985 2.983 1.00 0.40 C ATOM 555 C ALA A 37 2.553 -3.371 2.605 1.00 0.29 C ATOM 556 O ALA A 37 3.183 -3.792 1.656 1.00 0.28 O ATOM 557 CB ALA A 37 0.095 -3.108 2.557 1.00 0.64 C ATOM 0 H ALA A 37 0.472 -3.581 4.872 1.00 0.27 H new ATOM 0 HA ALA A 37 1.155 -4.946 2.473 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.147 -2.944 1.481 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.852 -3.588 2.806 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.163 -2.150 3.073 1.00 0.64 H new ATOM 563 N ALA A 38 2.965 -2.376 3.361 1.00 0.29 N ATOM 564 CA ALA A 38 4.236 -1.717 3.149 1.00 0.29 C ATOM 565 C ALA A 38 5.366 -2.708 3.266 1.00 0.19 C ATOM 566 O ALA A 38 6.239 -2.767 2.416 1.00 0.19 O ATOM 567 CB ALA A 38 4.429 -0.607 4.160 1.00 0.40 C ATOM 0 H ALA A 38 2.427 -2.000 4.142 1.00 0.29 H new ATOM 0 HA ALA A 38 4.237 -1.290 2.146 1.00 0.29 H new ATOM 0 HB1 ALA A 38 5.389 -0.121 3.988 1.00 0.40 H new ATOM 0 HB2 ALA A 38 3.628 0.125 4.055 1.00 0.40 H new ATOM 0 HB3 ALA A 38 4.409 -1.024 5.167 1.00 0.40 H new ATOM 573 N SER A 39 5.286 -3.551 4.278 1.00 0.17 N ATOM 574 CA SER A 39 6.375 -4.439 4.616 1.00 0.25 C ATOM 575 C SER A 39 6.404 -5.546 3.596 1.00 0.29 C ATOM 576 O SER A 39 7.423 -6.201 3.367 1.00 0.38 O ATOM 577 CB SER A 39 6.169 -5.004 6.018 1.00 0.34 C ATOM 578 OG SER A 39 6.038 -3.961 6.972 1.00 0.38 O ATOM 0 H SER A 39 4.469 -3.637 4.883 1.00 0.17 H new ATOM 0 HA SER A 39 7.324 -3.903 4.608 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.277 -5.631 6.034 1.00 0.34 H new ATOM 0 HB3 SER A 39 7.012 -5.642 6.284 1.00 0.34 H new ATOM 0 HG SER A 39 5.122 -3.613 6.952 1.00 0.38 H new ATOM 584 N LEU A 40 5.255 -5.730 2.983 1.00 0.29 N ATOM 585 CA LEU A 40 5.094 -6.686 1.947 1.00 0.39 C ATOM 586 C LEU A 40 5.560 -6.074 0.639 1.00 0.40 C ATOM 587 O LEU A 40 6.285 -6.709 -0.108 1.00 0.56 O ATOM 588 CB LEU A 40 3.631 -7.079 1.883 1.00 0.45 C ATOM 589 CG LEU A 40 3.323 -8.498 1.372 1.00 0.48 C ATOM 590 CD1 LEU A 40 4.046 -8.812 0.069 1.00 0.84 C ATOM 591 CD2 LEU A 40 3.683 -9.523 2.435 1.00 1.12 C ATOM 0 H LEU A 40 4.407 -5.207 3.203 1.00 0.29 H new ATOM 0 HA LEU A 40 5.689 -7.580 2.137 1.00 0.39 H new ATOM 0 HB2 LEU A 40 3.206 -6.976 2.881 1.00 0.45 H new ATOM 0 HB3 LEU A 40 3.114 -6.366 1.241 1.00 0.45 H new ATOM 0 HG LEU A 40 2.254 -8.546 1.166 1.00 0.48 H new ATOM 0 HD11 LEU A 40 3.797 -9.824 -0.251 1.00 0.84 H new ATOM 0 HD12 LEU A 40 3.737 -8.102 -0.699 1.00 0.84 H new ATOM 0 HD13 LEU A 40 5.122 -8.735 0.222 1.00 0.84 H new ATOM 0 HD21 LEU A 40 3.462 -10.524 2.065 1.00 1.12 H new ATOM 0 HD22 LEU A 40 4.745 -9.449 2.667 1.00 1.12 H new ATOM 0 HD23 LEU A 40 3.100 -9.332 3.336 1.00 1.12 H new ATOM 603 N LEU A 41 5.194 -4.813 0.383 1.00 0.29 N ATOM 604 CA LEU A 41 5.521 -4.191 -0.871 1.00 0.30 C ATOM 605 C LEU A 41 7.022 -3.999 -0.943 1.00 0.28 C ATOM 606 O LEU A 41 7.612 -3.978 -2.024 1.00 0.34 O ATOM 607 CB LEU A 41 4.703 -2.913 -1.076 1.00 0.31 C ATOM 608 CG LEU A 41 5.139 -1.669 -0.334 1.00 0.26 C ATOM 609 CD1 LEU A 41 6.392 -1.142 -0.940 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.039 -0.636 -0.359 1.00 0.43 C ATOM 0 H LEU A 41 4.676 -4.221 1.032 1.00 0.29 H new ATOM 0 HA LEU A 41 5.243 -4.832 -1.708 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.701 -2.684 -2.142 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.672 -3.127 -0.794 1.00 0.31 H new ATOM 0 HG LEU A 41 5.339 -1.916 0.709 1.00 0.26 H new ATOM 0 HD11 LEU A 41 6.706 -0.246 -0.405 1.00 0.65 H new ATOM 0 HD12 LEU A 41 7.175 -1.898 -0.872 1.00 0.65 H new ATOM 0 HD13 LEU A 41 6.214 -0.896 -1.987 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.364 0.255 0.178 1.00 0.43 H new ATOM 0 HD22 LEU A 41 3.810 -0.374 -1.392 1.00 0.43 H new ATOM 0 HD23 LEU A 41 3.147 -1.042 0.119 1.00 0.43 H new ATOM 622 N PHE A 42 7.613 -3.843 0.241 1.00 0.25 N ATOM 623 CA PHE A 42 9.036 -3.684 0.400 1.00 0.27 C ATOM 624 C PHE A 42 9.791 -4.768 -0.354 1.00 0.34 C ATOM 625 O PHE A 42 10.902 -4.542 -0.834 1.00 0.41 O ATOM 626 CB PHE A 42 9.403 -3.739 1.873 1.00 0.22 C ATOM 627 CG PHE A 42 9.728 -2.407 2.385 1.00 0.20 C ATOM 628 CD1 PHE A 42 8.709 -1.537 2.511 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.015 -2.012 2.698 1.00 0.25 C ATOM 630 CE1 PHE A 42 8.916 -0.274 2.942 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.251 -0.728 3.148 1.00 0.31 C ATOM 632 CZ PHE A 42 10.190 0.151 3.271 1.00 0.32 C ATOM 0 H PHE A 42 7.099 -3.825 1.122 1.00 0.25 H new ATOM 0 HA PHE A 42 9.318 -2.714 -0.010 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.573 -4.158 2.442 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.255 -4.404 2.014 1.00 0.22 H new ATOM 0 HD1 PHE A 42 7.707 -1.855 2.263 1.00 0.20 H new ATOM 0 HD2 PHE A 42 11.835 -2.707 2.591 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.083 0.407 3.030 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.253 -0.414 3.401 1.00 0.31 H new ATOM 0 HZ PHE A 42 10.355 1.159 3.621 1.00 0.32 H new ATOM 642 N GLN A 43 9.143 -5.940 -0.480 1.00 0.37 N ATOM 643 CA GLN A 43 9.730 -7.100 -1.034 1.00 0.48 C ATOM 644 C GLN A 43 11.097 -7.352 -0.423 1.00 1.01 C ATOM 645 O GLN A 43 12.051 -7.733 -1.100 1.00 1.03 O ATOM 646 CB GLN A 43 9.750 -6.919 -2.520 1.00 0.68 C ATOM 647 CG GLN A 43 8.744 -7.788 -3.239 1.00 1.15 C ATOM 648 CD GLN A 43 7.349 -7.759 -2.637 1.00 1.34 C ATOM 649 OE1 GLN A 43 6.987 -8.650 -1.868 1.00 2.22 O ATOM 650 NE2 GLN A 43 6.579 -6.723 -2.932 1.00 1.11 N ATOM 0 H GLN A 43 8.177 -6.075 -0.183 1.00 0.37 H new ATOM 0 HA GLN A 43 9.154 -7.997 -0.805 1.00 0.48 H new ATOM 0 HB2 GLN A 43 9.551 -5.873 -2.755 1.00 0.68 H new ATOM 0 HB3 GLN A 43 10.749 -7.145 -2.894 1.00 0.68 H new ATOM 0 HG2 GLN A 43 8.685 -7.470 -4.280 1.00 1.15 H new ATOM 0 HG3 GLN A 43 9.105 -8.816 -3.240 1.00 1.15 H new ATOM 0 HE21 GLN A 43 6.914 -6.005 -3.574 1.00 1.11 H new ATOM 0 HE22 GLN A 43 5.650 -6.643 -2.517 1.00 1.11 H new ATOM 659 N SER A 44 11.134 -7.131 0.885 1.00 1.58 N ATOM 660 CA SER A 44 12.330 -7.295 1.695 1.00 2.26 C ATOM 661 C SER A 44 13.507 -6.490 1.133 1.00 2.35 C ATOM 662 O SER A 44 13.478 -5.243 1.240 1.00 2.64 O ATOM 663 CB SER A 44 12.659 -8.779 1.784 1.00 2.99 C ATOM 664 OG SER A 44 11.657 -9.482 2.506 1.00 3.51 O ATOM 665 OXT SER A 44 14.462 -7.097 0.610 1.00 2.76 O ATOM 0 H SER A 44 10.320 -6.828 1.419 1.00 1.58 H new ATOM 0 HA SER A 44 12.143 -6.906 2.696 1.00 2.26 H new ATOM 0 HB2 SER A 44 12.749 -9.196 0.781 1.00 2.99 H new ATOM 0 HB3 SER A 44 13.624 -8.912 2.272 1.00 2.99 H new ATOM 0 HG SER A 44 11.890 -10.433 2.548 1.00 3.51 H new TER 671 SER A 44