USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 356 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 Single : A 1 ARG N :NH3+ -151:sc= 0.031 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -4.28! C(o=-4.3!,f=-5.8!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -3.07 K(o=-3.1,f=-4.5!) USER MOD Single : A 9 ASN :FLIP amide:sc= -1.92 F(o=-3.9!,f=-1.9) USER MOD Single : A 12 MET CE :methyl -160:sc= -0.0507 (180deg=-0.176) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0502 K(o=-0.05,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= -2.53 K(o=-2.5,f=-3.9!) USER MOD Single : A 29 MET CE :methyl -139:sc=-9.92e-05 (180deg=-1.69!) USER MOD Single : A 30 HIS : no HD1:sc= -7.27! C(o=-7.3!,f=-8.9!) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.737 F(o=-3.9!,f=-0.74) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 43.621 6.369 1.541 1.00 0.00 N ATOM 2 CA ARG A 1 44.571 5.542 0.818 1.00 0.00 C ATOM 3 C ARG A 1 44.174 4.068 0.916 1.00 0.00 C ATOM 4 O ARG A 1 43.093 3.743 1.405 1.00 0.00 O ATOM 5 CB ARG A 1 45.987 5.719 1.369 1.00 0.00 C ATOM 6 CG ARG A 1 46.849 6.548 0.414 1.00 0.00 C ATOM 7 CD ARG A 1 48.333 6.417 0.760 1.00 0.00 C ATOM 8 NE ARG A 1 49.160 6.811 -0.402 1.00 0.00 N ATOM 9 CZ ARG A 1 50.425 7.272 -0.309 1.00 0.00 C ATOM 10 NH1 ARG A 1 51.021 7.402 0.897 1.00 0.00 N ATOM 11 NH2 ARG A 1 51.072 7.595 -1.413 1.00 0.00 N ATOM 0 H1 ARG A 1 43.577 7.311 1.103 1.00 0.00 H new ATOM 0 H2 ARG A 1 42.680 5.927 1.507 1.00 0.00 H new ATOM 0 H3 ARG A 1 43.925 6.462 2.531 1.00 0.00 H new ATOM 0 HA ARG A 1 44.557 5.857 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 1 45.944 6.208 2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 1 46.446 4.742 1.523 1.00 0.00 H new ATOM 0 HG2 ARG A 1 46.681 6.219 -0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 1 46.551 7.595 0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 1 48.572 7.047 1.617 1.00 0.00 H new ATOM 0 HD3 ARG A 1 48.559 5.390 1.046 1.00 0.00 H new ATOM 0 HE ARG A 1 48.748 6.729 -1.332 1.00 0.00 H new ATOM 0 HH11 ARG A 1 50.514 7.151 1.746 1.00 0.00 H new ATOM 0 HH12 ARG A 1 51.977 7.751 0.958 1.00 0.00 H new ATOM 0 HH21 ARG A 1 50.615 7.495 -2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 1 52.029 7.945 -1.360 1.00 0.00 H new ATOM 24 N GLN A 2 45.070 3.214 0.442 1.00 0.00 N ATOM 25 CA GLN A 2 44.826 1.781 0.470 1.00 0.00 C ATOM 26 C GLN A 2 43.450 1.466 -0.120 1.00 0.00 C ATOM 27 O GLN A 2 42.646 0.775 0.504 1.00 0.00 O ATOM 28 CB GLN A 2 44.952 1.231 1.892 1.00 0.00 C ATOM 29 CG GLN A 2 46.290 0.516 2.086 1.00 0.00 C ATOM 30 CD GLN A 2 46.153 -0.646 3.073 1.00 0.00 C ATOM 31 OE1 GLN A 2 45.113 -0.864 3.674 1.00 0.00 O ATOM 32 NE2 GLN A 2 47.255 -1.376 3.207 1.00 0.00 N ATOM 0 H GLN A 2 45.965 3.487 0.037 1.00 0.00 H new ATOM 0 HA GLN A 2 45.583 1.291 -0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 2 44.864 2.046 2.610 1.00 0.00 H new ATOM 0 HB3 GLN A 2 44.134 0.540 2.092 1.00 0.00 H new ATOM 0 HG2 GLN A 2 46.649 0.143 1.127 1.00 0.00 H new ATOM 0 HG3 GLN A 2 47.034 1.223 2.452 1.00 0.00 H new ATOM 0 HE21 GLN A 2 48.092 -1.139 2.674 1.00 0.00 H new ATOM 0 HE22 GLN A 2 47.264 -2.173 3.843 1.00 0.00 H new ATOM 41 N ILE A 3 43.222 1.986 -1.316 1.00 0.00 N ATOM 42 CA ILE A 3 41.957 1.767 -1.998 1.00 0.00 C ATOM 43 C ILE A 3 42.115 0.626 -3.004 1.00 0.00 C ATOM 44 O ILE A 3 41.198 0.339 -3.772 1.00 0.00 O ATOM 45 CB ILE A 3 41.452 3.071 -2.621 1.00 0.00 C ATOM 46 CG1 ILE A 3 42.230 4.274 -2.083 1.00 0.00 C ATOM 47 CG2 ILE A 3 39.944 3.227 -2.419 1.00 0.00 C ATOM 48 CD1 ILE A 3 43.503 4.512 -2.899 1.00 0.00 C ATOM 0 H ILE A 3 43.891 2.558 -1.831 1.00 0.00 H new ATOM 0 HA ILE A 3 41.189 1.461 -1.287 1.00 0.00 H new ATOM 0 HB ILE A 3 41.630 3.027 -3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 3 41.601 5.163 -2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 3 42.490 4.106 -1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 3 39.611 4.161 -2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 3 39.426 2.391 -2.889 1.00 0.00 H new ATOM 0 HG23 ILE A 3 39.719 3.239 -1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 3 44.038 5.372 -2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 3 44.141 3.630 -2.844 1.00 0.00 H new ATOM 0 HD13 ILE A 3 43.238 4.704 -3.939 1.00 0.00 H new ATOM 60 N LYS A 4 43.285 0.004 -2.968 1.00 0.00 N ATOM 61 CA LYS A 4 43.575 -1.100 -3.866 1.00 0.00 C ATOM 62 C LYS A 4 43.737 -2.385 -3.052 1.00 0.00 C ATOM 63 O LYS A 4 44.379 -3.333 -3.503 1.00 0.00 O ATOM 64 CB LYS A 4 44.784 -0.771 -4.745 1.00 0.00 C ATOM 65 CG LYS A 4 44.565 -1.256 -6.180 1.00 0.00 C ATOM 66 CD LYS A 4 45.811 -1.967 -6.714 1.00 0.00 C ATOM 67 CE LYS A 4 45.873 -1.891 -8.241 1.00 0.00 C ATOM 68 NZ LYS A 4 47.153 -1.290 -8.678 1.00 0.00 N ATOM 0 H LYS A 4 44.044 0.245 -2.330 1.00 0.00 H new ATOM 0 HA LYS A 4 42.745 -1.261 -4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 4 44.958 0.305 -4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 4 45.677 -1.239 -4.331 1.00 0.00 H new ATOM 0 HG2 LYS A 4 43.713 -1.935 -6.212 1.00 0.00 H new ATOM 0 HG3 LYS A 4 44.322 -0.409 -6.821 1.00 0.00 H new ATOM 0 HD2 LYS A 4 46.705 -1.512 -6.287 1.00 0.00 H new ATOM 0 HD3 LYS A 4 45.802 -3.010 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 4 45.770 -2.890 -8.665 1.00 0.00 H new ATOM 0 HE3 LYS A 4 45.039 -1.298 -8.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 47.179 -1.246 -9.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 47.236 -0.329 -8.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 47.944 -1.872 -8.336 1.00 0.00 H new ATOM 81 N ILE A 5 43.144 -2.376 -1.867 1.00 0.00 N ATOM 82 CA ILE A 5 43.214 -3.529 -0.987 1.00 0.00 C ATOM 83 C ILE A 5 42.018 -4.444 -1.255 1.00 0.00 C ATOM 84 O ILE A 5 41.621 -5.223 -0.389 1.00 0.00 O ATOM 85 CB ILE A 5 43.333 -3.083 0.472 1.00 0.00 C ATOM 86 CG1 ILE A 5 44.415 -2.013 0.632 1.00 0.00 C ATOM 87 CG2 ILE A 5 43.570 -4.281 1.394 1.00 0.00 C ATOM 88 CD1 ILE A 5 45.783 -2.651 0.886 1.00 0.00 C ATOM 0 H ILE A 5 42.613 -1.588 -1.496 1.00 0.00 H new ATOM 0 HA ILE A 5 44.112 -4.111 -1.193 1.00 0.00 H new ATOM 0 HB ILE A 5 42.387 -2.631 0.769 1.00 0.00 H new ATOM 0 HG12 ILE A 5 44.458 -1.397 -0.266 1.00 0.00 H new ATOM 0 HG13 ILE A 5 44.158 -1.352 1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 5 43.651 -3.936 2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 5 42.735 -4.977 1.308 1.00 0.00 H new ATOM 0 HG23 ILE A 5 44.493 -4.785 1.106 1.00 0.00 H new ATOM 0 HD11 ILE A 5 46.534 -1.869 0.996 1.00 0.00 H new ATOM 0 HD12 ILE A 5 45.743 -3.247 1.798 1.00 0.00 H new ATOM 0 HD13 ILE A 5 46.047 -3.292 0.045 1.00 0.00 H new ATOM 100 N TRP A 6 41.476 -4.320 -2.457 1.00 0.00 N ATOM 101 CA TRP A 6 40.332 -5.125 -2.850 1.00 0.00 C ATOM 102 C TRP A 6 39.160 -4.761 -1.935 1.00 0.00 C ATOM 103 O TRP A 6 38.259 -4.028 -2.339 1.00 0.00 O ATOM 104 CB TRP A 6 40.675 -6.616 -2.817 1.00 0.00 C ATOM 105 CG TRP A 6 42.176 -6.911 -2.853 1.00 0.00 C ATOM 106 CD1 TRP A 6 43.004 -7.099 -1.818 1.00 0.00 C ATOM 107 CD2 TRP A 6 42.997 -7.045 -4.032 1.00 0.00 C ATOM 108 NE1 TRP A 6 44.296 -7.343 -2.241 1.00 0.00 N ATOM 109 CE2 TRP A 6 44.291 -7.308 -3.630 1.00 0.00 C ATOM 110 CE3 TRP A 6 42.658 -6.946 -5.394 1.00 0.00 C ATOM 111 CZ2 TRP A 6 45.349 -7.496 -4.528 1.00 0.00 C ATOM 112 CZ3 TRP A 6 43.728 -7.135 -6.278 1.00 0.00 C ATOM 113 CH2 TRP A 6 45.035 -7.401 -5.889 1.00 0.00 C ATOM 0 H TRP A 6 41.808 -3.673 -3.173 1.00 0.00 H new ATOM 0 HA TRP A 6 40.047 -4.914 -3.881 1.00 0.00 H new ATOM 0 HB2 TRP A 6 40.250 -7.056 -1.915 1.00 0.00 H new ATOM 0 HB3 TRP A 6 40.198 -7.107 -3.666 1.00 0.00 H new ATOM 0 HD1 TRP A 6 42.700 -7.064 -0.782 1.00 0.00 H new ATOM 0 HE1 TRP A 6 45.105 -7.517 -1.644 1.00 0.00 H new ATOM 0 HE3 TRP A 6 41.653 -6.741 -5.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 46.353 -7.703 -4.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 43.523 -7.069 -7.336 1.00 0.00 H new ATOM 0 HH2 TRP A 6 45.806 -7.534 -6.634 1.00 0.00 H new ATOM 124 N PHE A 7 39.212 -5.289 -0.722 1.00 0.00 N ATOM 125 CA PHE A 7 38.166 -5.029 0.252 1.00 0.00 C ATOM 126 C PHE A 7 38.111 -3.544 0.614 1.00 0.00 C ATOM 127 O PHE A 7 37.187 -3.100 1.295 1.00 0.00 O ATOM 128 CB PHE A 7 38.512 -5.834 1.506 1.00 0.00 C ATOM 129 CG PHE A 7 38.079 -7.301 1.444 1.00 0.00 C ATOM 130 CD1 PHE A 7 38.403 -8.060 0.363 1.00 0.00 C ATOM 131 CD2 PHE A 7 37.371 -7.844 2.470 1.00 0.00 C ATOM 132 CE1 PHE A 7 38.000 -9.420 0.305 1.00 0.00 C ATOM 133 CE2 PHE A 7 36.970 -9.205 2.412 1.00 0.00 C ATOM 134 CZ PHE A 7 37.293 -9.964 1.330 1.00 0.00 C ATOM 0 H PHE A 7 39.962 -5.896 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 7 37.197 -5.312 -0.159 1.00 0.00 H new ATOM 0 HB2 PHE A 7 39.589 -5.790 1.667 1.00 0.00 H new ATOM 0 HB3 PHE A 7 38.041 -5.363 2.369 1.00 0.00 H new ATOM 0 HD1 PHE A 7 38.967 -7.628 -0.451 1.00 0.00 H new ATOM 0 HD2 PHE A 7 37.114 -7.241 3.328 1.00 0.00 H new ATOM 0 HE1 PHE A 7 38.255 -10.023 -0.554 1.00 0.00 H new ATOM 0 HE2 PHE A 7 36.409 -9.638 3.227 1.00 0.00 H new ATOM 0 HZ PHE A 7 36.987 -10.999 1.286 1.00 0.00 H new ATOM 144 N GLN A 8 39.111 -2.815 0.142 1.00 0.00 N ATOM 145 CA GLN A 8 39.188 -1.388 0.407 1.00 0.00 C ATOM 146 C GLN A 8 38.957 -0.596 -0.882 1.00 0.00 C ATOM 147 O GLN A 8 39.234 0.601 -0.936 1.00 0.00 O ATOM 148 CB GLN A 8 40.531 -1.020 1.043 1.00 0.00 C ATOM 149 CG GLN A 8 40.430 0.300 1.810 1.00 0.00 C ATOM 150 CD GLN A 8 41.481 0.370 2.920 1.00 0.00 C ATOM 151 OE1 GLN A 8 42.279 1.289 2.999 1.00 0.00 O ATOM 152 NE2 GLN A 8 41.437 -0.652 3.771 1.00 0.00 N ATOM 0 H GLN A 8 39.875 -3.186 -0.423 1.00 0.00 H new ATOM 0 HA GLN A 8 38.403 -1.127 1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 8 40.847 -1.814 1.719 1.00 0.00 H new ATOM 0 HB3 GLN A 8 41.294 -0.938 0.269 1.00 0.00 H new ATOM 0 HG2 GLN A 8 40.565 1.135 1.123 1.00 0.00 H new ATOM 0 HG3 GLN A 8 39.434 0.399 2.241 1.00 0.00 H new ATOM 0 HE21 GLN A 8 40.743 -1.389 3.647 1.00 0.00 H new ATOM 0 HE22 GLN A 8 42.097 -0.698 4.547 1.00 0.00 H new ATOM 161 N ASN A 9 38.453 -1.296 -1.886 1.00 0.00 N ATOM 162 CA ASN A 9 38.181 -0.673 -3.171 1.00 0.00 C ATOM 163 C ASN A 9 36.736 -0.169 -3.192 1.00 0.00 C ATOM 164 O ASN A 9 36.496 1.038 -3.187 1.00 0.00 O ATOM 165 CB ASN A 9 38.349 -1.674 -4.316 1.00 0.00 C ATOM 166 CG ASN A 9 39.331 -1.148 -5.364 1.00 0.00 C ATOM 167 OD1 ASN A 9 40.573 -1.598 -5.214 1.00 0.00 O flip ATOM 168 ND2 ASN A 9 38.984 -0.386 -6.251 1.00 0.00 N flip ATOM 0 H ASN A 9 38.225 -2.289 -1.837 1.00 0.00 H new ATOM 0 HA ASN A 9 38.886 0.148 -3.304 1.00 0.00 H new ATOM 0 HB2 ASN A 9 38.707 -2.625 -3.922 1.00 0.00 H new ATOM 0 HB3 ASN A 9 37.382 -1.865 -4.782 1.00 0.00 H new ATOM 0 HD21 ASN A 9 38.013 -0.079 -6.309 1.00 0.00 H new ATOM 0 HD22 ASN A 9 39.665 -0.056 -6.935 1.00 0.00 H new ATOM 175 N ARG A 10 35.811 -1.118 -3.216 1.00 0.00 N ATOM 176 CA ARG A 10 34.398 -0.785 -3.238 1.00 0.00 C ATOM 177 C ARG A 10 33.681 -1.431 -2.051 1.00 0.00 C ATOM 178 O ARG A 10 32.486 -1.218 -1.851 1.00 0.00 O ATOM 179 CB ARG A 10 33.741 -1.255 -4.539 1.00 0.00 C ATOM 180 CG ARG A 10 34.533 -2.403 -5.168 1.00 0.00 C ATOM 181 CD ARG A 10 34.504 -3.644 -4.273 1.00 0.00 C ATOM 182 NE ARG A 10 35.870 -4.198 -4.132 1.00 0.00 N ATOM 183 CZ ARG A 10 36.137 -5.495 -3.873 1.00 0.00 C ATOM 184 NH1 ARG A 10 35.133 -6.386 -3.726 1.00 0.00 N ATOM 185 NH2 ARG A 10 37.396 -5.881 -3.767 1.00 0.00 N ATOM 0 H ARG A 10 36.014 -2.118 -3.221 1.00 0.00 H new ATOM 0 HA ARG A 10 34.313 0.300 -3.172 1.00 0.00 H new ATOM 0 HB2 ARG A 10 32.720 -1.580 -4.339 1.00 0.00 H new ATOM 0 HB3 ARG A 10 33.679 -0.423 -5.241 1.00 0.00 H new ATOM 0 HG2 ARG A 10 34.115 -2.645 -6.145 1.00 0.00 H new ATOM 0 HG3 ARG A 10 35.565 -2.092 -5.331 1.00 0.00 H new ATOM 0 HD2 ARG A 10 34.104 -3.386 -3.292 1.00 0.00 H new ATOM 0 HD3 ARG A 10 33.840 -4.395 -4.700 1.00 0.00 H new ATOM 0 HE ARG A 10 36.658 -3.559 -4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 10 34.164 -6.080 -3.811 1.00 0.00 H new ATOM 0 HH12 ARG A 10 35.344 -7.365 -3.530 1.00 0.00 H new ATOM 0 HH21 ARG A 10 38.149 -5.202 -3.881 1.00 0.00 H new ATOM 0 HH22 ARG A 10 37.615 -6.858 -3.571 1.00 0.00 H new ATOM 198 N ARG A 11 34.441 -2.208 -1.294 1.00 0.00 N ATOM 199 CA ARG A 11 33.894 -2.887 -0.131 1.00 0.00 C ATOM 200 C ARG A 11 34.054 -2.015 1.116 1.00 0.00 C ATOM 201 O ARG A 11 33.535 -2.348 2.181 1.00 0.00 O ATOM 202 CB ARG A 11 34.590 -4.229 0.101 1.00 0.00 C ATOM 203 CG ARG A 11 34.188 -4.829 1.450 1.00 0.00 C ATOM 204 CD ARG A 11 34.265 -6.357 1.415 1.00 0.00 C ATOM 205 NE ARG A 11 33.132 -6.938 2.171 1.00 0.00 N ATOM 206 CZ ARG A 11 31.835 -6.785 1.827 1.00 0.00 C ATOM 207 NH1 ARG A 11 31.496 -6.069 0.734 1.00 0.00 N ATOM 208 NH2 ARG A 11 30.905 -7.348 2.575 1.00 0.00 N ATOM 0 H ARG A 11 35.432 -2.383 -1.463 1.00 0.00 H new ATOM 0 HA ARG A 11 32.836 -3.067 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 11 34.331 -4.921 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 11 35.671 -4.093 0.067 1.00 0.00 H new ATOM 0 HG2 ARG A 11 34.843 -4.446 2.232 1.00 0.00 H new ATOM 0 HG3 ARG A 11 33.174 -4.518 1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 11 34.242 -6.707 0.383 1.00 0.00 H new ATOM 0 HD3 ARG A 11 35.209 -6.692 1.844 1.00 0.00 H new ATOM 0 HE ARG A 11 33.344 -7.488 3.003 1.00 0.00 H new ATOM 0 HH11 ARG A 11 32.222 -5.639 0.161 1.00 0.00 H new ATOM 0 HH12 ARG A 11 30.514 -5.958 0.481 1.00 0.00 H new ATOM 0 HH21 ARG A 11 31.171 -7.888 3.398 1.00 0.00 H new ATOM 0 HH22 ARG A 11 29.920 -7.243 2.330 1.00 0.00 H new ATOM 221 N MET A 12 34.773 -0.916 0.943 1.00 0.00 N ATOM 222 CA MET A 12 35.008 0.005 2.042 1.00 0.00 C ATOM 223 C MET A 12 33.796 0.913 2.264 1.00 0.00 C ATOM 224 O MET A 12 33.813 1.772 3.144 1.00 0.00 O ATOM 225 CB MET A 12 36.238 0.863 1.736 1.00 0.00 C ATOM 226 CG MET A 12 37.181 0.916 2.940 1.00 0.00 C ATOM 227 SD MET A 12 36.269 1.343 4.412 1.00 0.00 S ATOM 228 CE MET A 12 36.553 -0.123 5.390 1.00 0.00 C ATOM 0 H MET A 12 35.201 -0.642 0.058 1.00 0.00 H new ATOM 0 HA MET A 12 35.176 -0.576 2.949 1.00 0.00 H new ATOM 0 HB2 MET A 12 36.765 0.455 0.874 1.00 0.00 H new ATOM 0 HB3 MET A 12 35.925 1.873 1.470 1.00 0.00 H new ATOM 0 HG2 MET A 12 37.669 -0.049 3.072 1.00 0.00 H new ATOM 0 HG3 MET A 12 37.968 1.650 2.764 1.00 0.00 H new ATOM 0 HE1 MET A 12 35.794 -0.194 6.169 1.00 0.00 H new ATOM 0 HE2 MET A 12 36.499 -1.004 4.750 1.00 0.00 H new ATOM 0 HE3 MET A 12 37.540 -0.068 5.850 1.00 0.00 H new ATOM 238 N LYS A 13 32.774 0.692 1.450 1.00 0.00 N ATOM 239 CA LYS A 13 31.557 1.479 1.546 1.00 0.00 C ATOM 240 C LYS A 13 30.606 1.081 0.416 1.00 0.00 C ATOM 241 O LYS A 13 30.375 1.858 -0.508 1.00 0.00 O ATOM 242 CB LYS A 13 31.885 2.973 1.575 1.00 0.00 C ATOM 243 CG LYS A 13 31.217 3.659 2.769 1.00 0.00 C ATOM 244 CD LYS A 13 32.244 4.002 3.850 1.00 0.00 C ATOM 245 CE LYS A 13 32.172 3.008 5.010 1.00 0.00 C ATOM 246 NZ LYS A 13 31.157 3.436 5.997 1.00 0.00 N ATOM 0 H LYS A 13 32.764 -0.021 0.721 1.00 0.00 H new ATOM 0 HA LYS A 13 31.043 1.271 2.484 1.00 0.00 H new ATOM 0 HB2 LYS A 13 32.965 3.111 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 13 31.550 3.440 0.649 1.00 0.00 H new ATOM 0 HG2 LYS A 13 30.716 4.568 2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 13 30.450 3.006 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 13 33.246 3.993 3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 13 32.065 5.012 4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 13 31.924 2.016 4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.147 2.931 5.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 31.121 2.750 6.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.410 4.373 6.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 30.225 3.486 5.537 1.00 0.00 H new ATOM 259 N TRP A 14 30.080 -0.130 0.528 1.00 0.00 N ATOM 260 CA TRP A 14 29.159 -0.641 -0.473 1.00 0.00 C ATOM 261 C TRP A 14 27.792 0.003 -0.232 1.00 0.00 C ATOM 262 O TRP A 14 26.798 -0.696 -0.038 1.00 0.00 O ATOM 263 CB TRP A 14 29.112 -2.170 -0.445 1.00 0.00 C ATOM 264 CG TRP A 14 28.620 -2.754 0.880 1.00 0.00 C ATOM 265 CD1 TRP A 14 27.387 -3.179 1.188 1.00 0.00 C ATOM 266 CD2 TRP A 14 29.406 -2.961 2.073 1.00 0.00 C ATOM 267 NE1 TRP A 14 27.320 -3.643 2.485 1.00 0.00 N ATOM 268 CE2 TRP A 14 28.587 -3.506 3.041 1.00 0.00 C ATOM 269 CE3 TRP A 14 30.763 -2.697 2.326 1.00 0.00 C ATOM 270 CZ2 TRP A 14 29.033 -3.833 4.328 1.00 0.00 C ATOM 271 CZ3 TRP A 14 31.194 -3.028 3.616 1.00 0.00 C ATOM 272 CH2 TRP A 14 30.382 -3.578 4.602 1.00 0.00 C ATOM 0 H TRP A 14 30.274 -0.772 1.297 1.00 0.00 H new ATOM 0 HA TRP A 14 29.496 -0.378 -1.476 1.00 0.00 H new ATOM 0 HB2 TRP A 14 28.461 -2.518 -1.247 1.00 0.00 H new ATOM 0 HB3 TRP A 14 30.109 -2.558 -0.653 1.00 0.00 H new ATOM 0 HD1 TRP A 14 26.550 -3.160 0.506 1.00 0.00 H new ATOM 0 HE1 TRP A 14 26.493 -4.018 2.951 1.00 0.00 H new ATOM 0 HE3 TRP A 14 31.422 -2.272 1.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 28.372 -4.259 5.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 32.229 -2.843 3.863 1.00 0.00 H new ATOM 0 HH2 TRP A 14 30.790 -3.807 5.575 1.00 0.00 H new ATOM 283 N LYS A 15 27.787 1.328 -0.252 1.00 0.00 N ATOM 284 CA LYS A 15 26.559 2.074 -0.037 1.00 0.00 C ATOM 285 C LYS A 15 26.650 3.418 -0.763 1.00 0.00 C ATOM 286 O LYS A 15 25.990 4.381 -0.378 1.00 0.00 O ATOM 287 CB LYS A 15 26.263 2.201 1.459 1.00 0.00 C ATOM 288 CG LYS A 15 25.209 1.184 1.899 1.00 0.00 C ATOM 289 CD LYS A 15 24.552 1.609 3.214 1.00 0.00 C ATOM 290 CE LYS A 15 23.394 0.676 3.574 1.00 0.00 C ATOM 291 NZ LYS A 15 22.861 1.006 4.915 1.00 0.00 N ATOM 0 H LYS A 15 28.613 1.904 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 15 25.709 1.539 -0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 15 27.180 2.049 2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 15 25.914 3.210 1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.449 1.084 1.124 1.00 0.00 H new ATOM 0 HG3 LYS A 15 25.672 0.204 2.019 1.00 0.00 H new ATOM 0 HD2 LYS A 15 25.292 1.601 4.014 1.00 0.00 H new ATOM 0 HD3 LYS A 15 24.186 2.632 3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.603 0.765 2.830 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.734 -0.359 3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.076 0.364 5.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 23.614 0.899 5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.518 1.988 4.920 1.00 0.00 H new ATOM 304 N LYS A 16 27.474 3.438 -1.800 1.00 0.00 N ATOM 305 CA LYS A 16 27.660 4.648 -2.584 1.00 0.00 C ATOM 306 C LYS A 16 26.682 4.644 -3.760 1.00 0.00 C ATOM 307 O LYS A 16 27.092 4.757 -4.914 1.00 0.00 O ATOM 308 CB LYS A 16 29.124 4.795 -3.002 1.00 0.00 C ATOM 309 CG LYS A 16 29.568 6.258 -2.938 1.00 0.00 C ATOM 310 CD LYS A 16 30.150 6.713 -4.278 1.00 0.00 C ATOM 311 CE LYS A 16 31.416 7.549 -4.070 1.00 0.00 C ATOM 312 NZ LYS A 16 32.624 6.731 -4.327 1.00 0.00 N ATOM 0 H LYS A 16 28.020 2.637 -2.116 1.00 0.00 H new ATOM 0 HA LYS A 16 27.434 5.529 -1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.755 4.191 -2.350 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.257 4.415 -4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.719 6.888 -2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 16 30.314 6.382 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 16 30.381 5.843 -4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 16 29.408 7.299 -4.821 1.00 0.00 H new ATOM 0 HE2 LYS A 16 31.404 8.411 -4.737 1.00 0.00 H new ATOM 0 HE3 LYS A 16 31.441 7.935 -3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 33.474 7.312 -4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 32.641 5.923 -3.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 32.606 6.383 -5.307 1.00 0.00 H new ATOM 325 N ARG A 17 25.406 4.514 -3.427 1.00 0.00 N ATOM 326 CA ARG A 17 24.366 4.494 -4.441 1.00 0.00 C ATOM 327 C ARG A 17 22.985 4.429 -3.785 1.00 0.00 C ATOM 328 O ARG A 17 22.049 5.086 -4.236 1.00 0.00 O ATOM 329 CB ARG A 17 24.535 3.297 -5.379 1.00 0.00 C ATOM 330 CG ARG A 17 24.724 2.002 -4.588 1.00 0.00 C ATOM 331 CD ARG A 17 23.431 1.184 -4.556 1.00 0.00 C ATOM 332 NE ARG A 17 23.744 -0.249 -4.363 1.00 0.00 N ATOM 333 CZ ARG A 17 22.914 -1.258 -4.705 1.00 0.00 C ATOM 334 NH1 ARG A 17 21.712 -0.997 -5.260 1.00 0.00 N ATOM 335 NH2 ARG A 17 23.296 -2.503 -4.486 1.00 0.00 N ATOM 0 H ARG A 17 25.069 4.421 -2.469 1.00 0.00 H new ATOM 0 HA ARG A 17 24.452 5.412 -5.022 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.660 3.209 -6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.395 3.459 -6.029 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.522 1.410 -5.038 1.00 0.00 H new ATOM 0 HG3 ARG A 17 25.036 2.236 -3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 17 22.788 1.536 -3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.880 1.322 -5.486 1.00 0.00 H new ATOM 0 HE ARG A 17 24.643 -0.490 -3.946 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.425 -0.032 -5.424 1.00 0.00 H new ATOM 0 HH12 ARG A 17 21.091 -1.765 -5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 17 24.206 -2.691 -4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 17 22.681 -3.277 -4.738 1.00 0.00 H new ATOM 348 N VAL A 18 22.904 3.630 -2.731 1.00 0.00 N ATOM 349 CA VAL A 18 21.654 3.470 -2.008 1.00 0.00 C ATOM 350 C VAL A 18 21.099 4.849 -1.645 1.00 0.00 C ATOM 351 O VAL A 18 19.942 5.152 -1.933 1.00 0.00 O ATOM 352 CB VAL A 18 21.866 2.572 -0.788 1.00 0.00 C ATOM 353 CG1 VAL A 18 20.597 2.495 0.064 1.00 0.00 C ATOM 354 CG2 VAL A 18 22.328 1.176 -1.210 1.00 0.00 C ATOM 0 H VAL A 18 23.684 3.087 -2.361 1.00 0.00 H new ATOM 0 HA VAL A 18 20.912 2.975 -2.635 1.00 0.00 H new ATOM 0 HB VAL A 18 22.652 3.016 -0.178 1.00 0.00 H new ATOM 0 HG11 VAL A 18 20.775 1.850 0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.329 3.494 0.408 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.782 2.086 -0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.472 0.557 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 18 21.573 0.722 -1.852 1.00 0.00 H new ATOM 0 HG23 VAL A 18 23.269 1.253 -1.755 1.00 0.00 H new ATOM 364 N PHE A 19 21.951 5.648 -1.019 1.00 0.00 N ATOM 365 CA PHE A 19 21.561 6.988 -0.614 1.00 0.00 C ATOM 366 C PHE A 19 20.897 7.739 -1.770 1.00 0.00 C ATOM 367 O PHE A 19 20.154 8.694 -1.549 1.00 0.00 O ATOM 368 CB PHE A 19 22.841 7.724 -0.211 1.00 0.00 C ATOM 369 CG PHE A 19 23.743 6.931 0.737 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.200 6.017 1.586 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.087 7.141 0.732 1.00 0.00 C ATOM 372 CE1 PHE A 19 24.037 5.282 2.466 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.923 6.405 1.612 1.00 0.00 C ATOM 374 CZ PHE A 19 25.381 5.491 2.460 1.00 0.00 C ATOM 0 H PHE A 19 22.910 5.393 -0.782 1.00 0.00 H new ATOM 0 HA PHE A 19 20.846 6.935 0.207 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.405 7.971 -1.111 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.571 8.667 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 19 22.133 5.851 1.590 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.518 7.867 0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.606 4.557 3.140 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.990 6.571 1.608 1.00 0.00 H new ATOM 0 HZ PHE A 19 26.018 4.931 3.129 1.00 0.00 H new ATOM 384 N ASN A 20 21.189 7.278 -2.977 1.00 0.00 N ATOM 385 CA ASN A 20 20.630 7.895 -4.168 1.00 0.00 C ATOM 386 C ASN A 20 19.124 7.626 -4.218 1.00 0.00 C ATOM 387 O ASN A 20 18.324 8.560 -4.236 1.00 0.00 O ATOM 388 CB ASN A 20 21.256 7.311 -5.436 1.00 0.00 C ATOM 389 CG ASN A 20 21.192 8.313 -6.591 1.00 0.00 C ATOM 390 OD1 ASN A 20 20.608 9.380 -6.490 1.00 0.00 O ATOM 391 ND2 ASN A 20 21.823 7.911 -7.691 1.00 0.00 N ATOM 0 H ASN A 20 21.805 6.485 -3.156 1.00 0.00 H new ATOM 0 HA ASN A 20 20.837 8.964 -4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.294 7.040 -5.242 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.734 6.395 -5.715 1.00 0.00 H new ATOM 0 HD21 ASN A 20 21.838 8.508 -8.518 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.292 7.005 -7.708 1.00 0.00 H new ATOM 398 N ASP A 21 18.784 6.345 -4.237 1.00 0.00 N ATOM 399 CA ASP A 21 17.389 5.942 -4.282 1.00 0.00 C ATOM 400 C ASP A 21 16.623 6.641 -3.158 1.00 0.00 C ATOM 401 O ASP A 21 15.569 7.231 -3.392 1.00 0.00 O ATOM 402 CB ASP A 21 17.246 4.431 -4.086 1.00 0.00 C ATOM 403 CG ASP A 21 18.135 3.574 -4.987 1.00 0.00 C ATOM 404 OD1 ASP A 21 19.192 4.024 -5.457 1.00 0.00 O ATOM 405 OD2 ASP A 21 17.700 2.380 -5.207 1.00 0.00 O ATOM 0 H ASP A 21 19.451 5.573 -4.222 1.00 0.00 H new ATOM 0 HA ASP A 21 16.990 6.218 -5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 21 17.471 4.192 -3.047 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.206 4.155 -4.259 1.00 0.00 H new ATOM 411 N ALA A 22 17.183 6.551 -1.960 1.00 0.00 N ATOM 412 CA ALA A 22 16.565 7.168 -0.798 1.00 0.00 C ATOM 413 C ALA A 22 16.380 8.665 -1.057 1.00 0.00 C ATOM 414 O ALA A 22 15.589 9.321 -0.384 1.00 0.00 O ATOM 415 CB ALA A 22 17.420 6.892 0.441 1.00 0.00 C ATOM 0 H ALA A 22 18.057 6.061 -1.769 1.00 0.00 H new ATOM 0 HA ALA A 22 15.579 6.741 -0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.957 7.354 1.313 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.496 5.816 0.598 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.417 7.309 0.295 1.00 0.00 H new ATOM 421 N ARG A 23 17.124 9.159 -2.036 1.00 0.00 N ATOM 422 CA ARG A 23 17.052 10.565 -2.393 1.00 0.00 C ATOM 423 C ARG A 23 16.019 10.780 -3.501 1.00 0.00 C ATOM 424 O ARG A 23 16.328 11.364 -4.538 1.00 0.00 O ATOM 425 CB ARG A 23 18.412 11.085 -2.866 1.00 0.00 C ATOM 426 CG ARG A 23 18.612 12.546 -2.461 1.00 0.00 C ATOM 427 CD ARG A 23 19.469 12.653 -1.197 1.00 0.00 C ATOM 428 NE ARG A 23 20.477 13.724 -1.359 1.00 0.00 N ATOM 429 CZ ARG A 23 21.661 13.561 -1.989 1.00 0.00 C ATOM 430 NH1 ARG A 23 21.994 12.367 -2.522 1.00 0.00 N ATOM 431 NH2 ARG A 23 22.486 14.588 -2.075 1.00 0.00 N ATOM 0 H ARG A 23 17.779 8.610 -2.593 1.00 0.00 H new ATOM 0 HA ARG A 23 16.755 11.117 -1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.207 10.474 -2.439 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.484 10.991 -3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 23 19.090 13.091 -3.275 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.643 13.015 -2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.836 12.865 -0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 23 19.965 11.702 -1.002 1.00 0.00 H new ATOM 0 HE ARG A 23 20.265 14.643 -0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 23 21.350 11.579 -2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 23 22.890 12.252 -2.996 1.00 0.00 H new ATOM 0 HH21 ARG A 23 22.225 15.487 -1.669 1.00 0.00 H new ATOM 0 HH22 ARG A 23 23.384 14.483 -2.547 1.00 0.00 H new ATOM 444 N ASP A 24 14.813 10.295 -3.244 1.00 0.00 N ATOM 445 CA ASP A 24 13.733 10.427 -4.206 1.00 0.00 C ATOM 446 C ASP A 24 12.427 10.721 -3.465 1.00 0.00 C ATOM 447 O ASP A 24 11.973 11.864 -3.429 1.00 0.00 O ATOM 448 CB ASP A 24 13.544 9.133 -5.002 1.00 0.00 C ATOM 449 CG ASP A 24 14.368 9.038 -6.287 1.00 0.00 C ATOM 450 OD1 ASP A 24 15.608 9.061 -6.254 1.00 0.00 O ATOM 451 OD2 ASP A 24 13.678 8.936 -7.371 1.00 0.00 O ATOM 0 H ASP A 24 14.560 9.810 -2.383 1.00 0.00 H new ATOM 0 HA ASP A 24 13.987 11.238 -4.889 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.800 8.289 -4.361 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.489 9.032 -5.256 1.00 0.00 H new ATOM 457 N ILE A 25 11.861 9.670 -2.891 1.00 0.00 N ATOM 458 CA ILE A 25 10.616 9.802 -2.152 1.00 0.00 C ATOM 459 C ILE A 25 10.582 8.760 -1.031 1.00 0.00 C ATOM 460 O ILE A 25 10.580 9.112 0.148 1.00 0.00 O ATOM 461 CB ILE A 25 9.418 9.724 -3.101 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.411 10.906 -4.072 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.108 9.614 -2.322 1.00 0.00 C ATOM 464 CD1 ILE A 25 10.231 10.592 -5.325 1.00 0.00 C ATOM 0 H ILE A 25 12.241 8.724 -2.922 1.00 0.00 H new ATOM 0 HA ILE A 25 10.555 10.782 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 25 9.513 8.817 -3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.385 11.143 -4.354 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.818 11.789 -3.579 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.273 9.560 -3.020 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.125 8.714 -1.707 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.990 10.489 -1.683 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.209 11.449 -5.998 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.262 10.379 -5.041 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.807 9.724 -5.829 1.00 0.00 H new ATOM 476 N ILE A 26 10.554 7.500 -1.438 1.00 0.00 N ATOM 477 CA ILE A 26 10.519 6.406 -0.483 1.00 0.00 C ATOM 478 C ILE A 26 11.330 5.230 -1.031 1.00 0.00 C ATOM 479 O ILE A 26 10.928 4.076 -0.893 1.00 0.00 O ATOM 480 CB ILE A 26 9.074 6.045 -0.134 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.278 7.291 0.262 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.024 4.964 0.949 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.868 7.943 1.515 1.00 0.00 C ATOM 0 H ILE A 26 10.555 7.212 -2.417 1.00 0.00 H new ATOM 0 HA ILE A 26 10.985 6.706 0.456 1.00 0.00 H new ATOM 0 HB ILE A 26 8.601 5.630 -1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.282 8.006 -0.561 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.238 7.020 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.985 4.726 1.178 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.531 4.068 0.592 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.520 5.327 1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.284 8.826 1.775 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.840 7.233 2.342 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.900 8.235 1.322 1.00 0.00 H new ATOM 495 N GLN A 27 12.458 5.565 -1.641 1.00 0.00 N ATOM 496 CA GLN A 27 13.330 4.551 -2.211 1.00 0.00 C ATOM 497 C GLN A 27 12.501 3.399 -2.783 1.00 0.00 C ATOM 498 O GLN A 27 12.882 2.235 -2.661 1.00 0.00 O ATOM 499 CB GLN A 27 14.332 4.043 -1.173 1.00 0.00 C ATOM 500 CG GLN A 27 15.043 2.782 -1.667 1.00 0.00 C ATOM 501 CD GLN A 27 16.503 2.762 -1.213 1.00 0.00 C ATOM 502 OE1 GLN A 27 17.393 2.310 -1.914 1.00 0.00 O ATOM 503 NE2 GLN A 27 16.700 3.277 -0.001 1.00 0.00 N ATOM 0 H GLN A 27 12.788 6.524 -1.753 1.00 0.00 H new ATOM 0 HA GLN A 27 13.898 5.003 -3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.067 4.820 -0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.815 3.830 -0.237 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.529 1.899 -1.289 1.00 0.00 H new ATOM 0 HG3 GLN A 27 14.996 2.737 -2.755 1.00 0.00 H new ATOM 0 HE21 GLN A 27 15.910 3.639 0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 27 17.640 3.310 0.393 1.00 0.00 H new ATOM 512 N ARG A 28 11.383 3.762 -3.395 1.00 0.00 N ATOM 513 CA ARG A 28 10.498 2.773 -3.986 1.00 0.00 C ATOM 514 C ARG A 28 9.495 3.450 -4.922 1.00 0.00 C ATOM 515 O ARG A 28 9.727 3.538 -6.127 1.00 0.00 O ATOM 516 CB ARG A 28 9.737 2.001 -2.907 1.00 0.00 C ATOM 517 CG ARG A 28 8.386 1.511 -3.432 1.00 0.00 C ATOM 518 CD ARG A 28 8.053 0.124 -2.880 1.00 0.00 C ATOM 519 NE ARG A 28 6.773 -0.354 -3.448 1.00 0.00 N ATOM 520 CZ ARG A 28 6.145 -1.483 -3.057 1.00 0.00 C ATOM 521 NH1 ARG A 28 6.675 -2.262 -2.091 1.00 0.00 N ATOM 522 NH2 ARG A 28 5.005 -1.815 -3.634 1.00 0.00 N ATOM 0 H ARG A 28 11.070 4.728 -3.494 1.00 0.00 H new ATOM 0 HA ARG A 28 11.113 2.073 -4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.332 1.150 -2.575 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.583 2.640 -2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.605 2.216 -3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.406 1.478 -4.521 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.852 -0.575 -3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.986 0.163 -1.793 1.00 0.00 H new ATOM 0 HE ARG A 28 6.338 0.205 -4.182 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.557 -1.999 -1.650 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.194 -3.114 -1.801 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.611 -1.221 -4.364 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.518 -2.665 -3.350 1.00 0.00 H new ATOM 535 N MET A 29 8.402 3.912 -4.332 1.00 0.00 N ATOM 536 CA MET A 29 7.363 4.580 -5.099 1.00 0.00 C ATOM 537 C MET A 29 7.968 5.565 -6.101 1.00 0.00 C ATOM 538 O MET A 29 7.284 6.026 -7.013 1.00 0.00 O ATOM 539 CB MET A 29 6.427 5.327 -4.148 1.00 0.00 C ATOM 540 CG MET A 29 7.220 6.204 -3.175 1.00 0.00 C ATOM 541 SD MET A 29 6.190 6.667 -1.793 1.00 0.00 S ATOM 542 CE MET A 29 5.065 7.788 -2.606 1.00 0.00 C ATOM 0 H MET A 29 8.213 3.837 -3.332 1.00 0.00 H new ATOM 0 HA MET A 29 6.805 3.826 -5.653 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.738 5.946 -4.722 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.823 4.612 -3.589 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.099 5.665 -2.820 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.579 7.097 -3.687 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.882 8.649 -1.963 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.502 8.124 -3.546 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.123 7.277 -2.806 1.00 0.00 H new ATOM 552 N HIS A 30 9.244 5.859 -5.896 1.00 0.00 N ATOM 553 CA HIS A 30 9.949 6.781 -6.770 1.00 0.00 C ATOM 554 C HIS A 30 10.130 6.144 -8.150 1.00 0.00 C ATOM 555 O HIS A 30 10.214 6.847 -9.156 1.00 0.00 O ATOM 556 CB HIS A 30 11.273 7.220 -6.142 1.00 0.00 C ATOM 557 CG HIS A 30 12.337 6.150 -6.139 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.775 5.532 -4.980 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.044 5.593 -7.163 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.705 4.646 -5.305 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.872 4.686 -6.658 1.00 0.00 N ATOM 0 H HIS A 30 9.807 5.475 -5.137 1.00 0.00 H new ATOM 0 HA HIS A 30 9.358 7.687 -6.901 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.648 8.089 -6.682 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.089 7.537 -5.116 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.947 5.847 -8.208 1.00 0.00 H new ATOM 0 HE1 HIS A 30 14.238 4.004 -4.619 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.525 4.114 -7.193 1.00 0.00 H new ATOM 569 N LEU A 31 10.186 4.820 -8.152 1.00 0.00 N ATOM 570 CA LEU A 31 10.356 4.081 -9.392 1.00 0.00 C ATOM 571 C LEU A 31 9.015 4.008 -10.125 1.00 0.00 C ATOM 572 O LEU A 31 8.096 4.767 -9.822 1.00 0.00 O ATOM 573 CB LEU A 31 10.982 2.712 -9.117 1.00 0.00 C ATOM 574 CG LEU A 31 12.406 2.510 -9.637 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.889 1.082 -9.374 1.00 0.00 C ATOM 576 CD2 LEU A 31 12.509 2.885 -11.117 1.00 0.00 C ATOM 0 H LEU A 31 10.117 4.240 -7.316 1.00 0.00 H new ATOM 0 HA LEU A 31 11.052 4.598 -10.052 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.982 2.544 -8.040 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.343 1.947 -9.558 1.00 0.00 H new ATOM 0 HG LEU A 31 13.067 3.181 -9.088 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.904 0.966 -9.754 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.878 0.886 -8.302 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.230 0.376 -9.879 1.00 0.00 H new ATOM 0 HD21 LEU A 31 13.532 2.732 -11.461 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.833 2.259 -11.699 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.236 3.932 -11.247 1.00 0.00 H new ATOM 588 N ARG A 32 8.945 3.087 -11.074 1.00 0.00 N ATOM 589 CA ARG A 32 7.733 2.905 -11.854 1.00 0.00 C ATOM 590 C ARG A 32 7.823 1.624 -12.685 1.00 0.00 C ATOM 591 O ARG A 32 7.058 1.438 -13.630 1.00 0.00 O ATOM 592 CB ARG A 32 7.493 4.094 -12.786 1.00 0.00 C ATOM 593 CG ARG A 32 8.793 4.859 -13.045 1.00 0.00 C ATOM 594 CD ARG A 32 8.944 6.027 -12.068 1.00 0.00 C ATOM 595 NE ARG A 32 9.225 7.275 -12.813 1.00 0.00 N ATOM 596 CZ ARG A 32 9.544 8.450 -12.228 1.00 0.00 C ATOM 597 NH1 ARG A 32 9.625 8.546 -10.883 1.00 0.00 N ATOM 598 NH2 ARG A 32 9.775 9.502 -12.990 1.00 0.00 N ATOM 0 H ARG A 32 9.709 2.458 -11.321 1.00 0.00 H new ATOM 0 HA ARG A 32 6.899 2.831 -11.156 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.079 3.742 -13.731 1.00 0.00 H new ATOM 0 HB3 ARG A 32 6.755 4.763 -12.345 1.00 0.00 H new ATOM 0 HG2 ARG A 32 9.643 4.184 -12.945 1.00 0.00 H new ATOM 0 HG3 ARG A 32 8.802 5.233 -14.069 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.033 6.141 -11.481 1.00 0.00 H new ATOM 0 HD3 ARG A 32 9.752 5.823 -11.366 1.00 0.00 H new ATOM 0 HE ARG A 32 9.175 7.246 -13.831 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.445 7.728 -10.302 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.866 9.437 -10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.711 9.421 -14.005 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.017 10.397 -12.564 1.00 0.00 H new ATOM 611 N GLN A 33 8.765 0.774 -12.303 1.00 0.00 N ATOM 612 CA GLN A 33 8.966 -0.485 -13.002 1.00 0.00 C ATOM 613 C GLN A 33 7.651 -1.264 -13.079 1.00 0.00 C ATOM 614 O GLN A 33 7.539 -2.226 -13.838 1.00 0.00 O ATOM 615 CB GLN A 33 10.058 -1.317 -12.328 1.00 0.00 C ATOM 616 CG GLN A 33 9.527 -2.002 -11.067 1.00 0.00 C ATOM 617 CD GLN A 33 9.733 -1.118 -9.836 1.00 0.00 C ATOM 618 OE1 GLN A 33 8.868 -0.112 -9.741 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 10.620 -1.335 -9.025 1.00 0.00 N flip ATOM 0 H GLN A 33 9.398 0.932 -11.519 1.00 0.00 H new ATOM 0 HA GLN A 33 9.296 -0.267 -14.018 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.430 -2.068 -13.025 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.901 -0.676 -12.070 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.466 -2.222 -11.188 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.036 -2.955 -10.924 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.251 -2.126 -9.158 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.730 -0.726 -8.215 1.00 0.00 H new ATOM 628 N TYR A 34 6.689 -0.820 -12.284 1.00 0.00 N ATOM 629 CA TYR A 34 5.387 -1.464 -12.253 1.00 0.00 C ATOM 630 C TYR A 34 4.391 -0.731 -13.156 1.00 0.00 C ATOM 631 O TYR A 34 3.302 -1.236 -13.421 1.00 0.00 O ATOM 632 CB TYR A 34 4.905 -1.371 -10.804 1.00 0.00 C ATOM 633 CG TYR A 34 4.066 -0.127 -10.505 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.704 -0.144 -10.726 1.00 0.00 C ATOM 635 CD2 TYR A 34 4.671 1.012 -10.015 1.00 0.00 C ATOM 636 CE1 TYR A 34 1.914 1.027 -10.444 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.882 2.183 -9.734 1.00 0.00 C ATOM 638 CZ TYR A 34 2.542 2.133 -9.963 1.00 0.00 C ATOM 639 OH TYR A 34 1.796 3.239 -9.697 1.00 0.00 O ATOM 0 H TYR A 34 6.785 -0.022 -11.656 1.00 0.00 H new ATOM 0 HA TYR A 34 5.460 -2.493 -12.605 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.316 -2.258 -10.570 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.771 -1.380 -10.143 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.230 -1.035 -11.110 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.737 1.025 -9.842 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.847 1.027 -10.611 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.344 3.081 -9.350 1.00 0.00 H new ATOM 0 HH TYR A 34 2.377 3.952 -9.358 1.00 0.00 H new ATOM 649 N GLU A 35 4.803 0.445 -13.604 1.00 0.00 N ATOM 650 CA GLU A 35 3.962 1.252 -14.472 1.00 0.00 C ATOM 651 C GLU A 35 3.622 0.479 -15.748 1.00 0.00 C ATOM 652 O GLU A 35 3.591 -0.751 -15.745 1.00 0.00 O ATOM 653 CB GLU A 35 4.633 2.586 -14.801 1.00 0.00 C ATOM 654 CG GLU A 35 3.595 3.700 -14.949 1.00 0.00 C ATOM 655 CD GLU A 35 4.105 4.805 -15.877 1.00 0.00 C ATOM 656 OE1 GLU A 35 5.292 5.157 -15.827 1.00 0.00 O ATOM 657 OE2 GLU A 35 3.218 5.302 -16.672 1.00 0.00 O ATOM 0 H GLU A 35 5.708 0.859 -13.382 1.00 0.00 H new ATOM 0 HA GLU A 35 3.034 1.472 -13.945 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.340 2.845 -14.013 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.205 2.492 -15.724 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.667 3.287 -15.345 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.365 4.120 -13.970 1.00 0.00 H new ATOM 665 N LEU A 36 3.376 1.233 -16.810 1.00 0.00 N ATOM 666 CA LEU A 36 3.040 0.635 -18.091 1.00 0.00 C ATOM 667 C LEU A 36 3.920 -0.596 -18.321 1.00 0.00 C ATOM 668 O LEU A 36 3.519 -1.529 -19.014 1.00 0.00 O ATOM 669 CB LEU A 36 3.134 1.675 -19.209 1.00 0.00 C ATOM 670 CG LEU A 36 4.541 2.169 -19.549 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.195 2.836 -18.338 1.00 0.00 C ATOM 672 CD2 LEU A 36 5.400 1.035 -20.113 1.00 0.00 C ATOM 0 H LEU A 36 3.403 2.253 -16.809 1.00 0.00 H new ATOM 0 HA LEU A 36 2.005 0.293 -18.092 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.692 1.251 -20.111 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.526 2.535 -18.930 1.00 0.00 H new ATOM 0 HG LEU A 36 4.458 2.927 -20.328 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.194 3.178 -18.607 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.593 3.688 -18.022 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.265 2.118 -17.521 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.395 1.414 -20.346 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.479 0.237 -19.375 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.938 0.645 -21.020 1.00 0.00 H new ATOM 684 N LEU A 37 5.103 -0.557 -17.726 1.00 0.00 N ATOM 685 CA LEU A 37 6.043 -1.658 -17.856 1.00 0.00 C ATOM 686 C LEU A 37 6.000 -2.192 -19.290 1.00 0.00 C ATOM 687 O LEU A 37 6.801 -3.048 -19.662 1.00 0.00 O ATOM 688 CB LEU A 37 5.769 -2.725 -16.795 1.00 0.00 C ATOM 689 CG LEU A 37 4.377 -3.357 -16.822 1.00 0.00 C ATOM 690 CD1 LEU A 37 4.243 -4.338 -17.987 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.046 -4.013 -15.479 1.00 0.00 C ATOM 0 H LEU A 37 5.432 0.220 -17.153 1.00 0.00 H new ATOM 0 HA LEU A 37 7.061 -1.314 -17.673 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.508 -3.518 -16.907 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.925 -2.280 -15.812 1.00 0.00 H new ATOM 0 HG LEU A 37 3.646 -2.565 -16.982 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.244 -4.773 -17.983 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.405 -3.811 -18.927 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.984 -5.130 -17.883 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.051 -4.455 -15.525 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.779 -4.791 -15.264 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.073 -3.261 -14.690 1.00 0.00 H new TER 703 LEU A 37