USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 332 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 GLN : amide:sc= -0.995 K(o=-0.99,f=-1.7) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 68:sc= -4.62! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -15.5! C(o=-16!,f=-28!) USER MOD Single : A 17 MET CE :methyl -149:sc= -0.205 (180deg=-1.43) USER MOD Single : A 19 SER OG : rot 180:sc=-0.00237 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0804 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.038 USER MOD Single : A 36 LYS NZ :NH3+ -126:sc= 0.245 (180deg=-1.67!) USER MOD Single : A 37 ASN : amide:sc= -4.66! C(o=-4.7!,f=-5.3!) USER MOD Single : A 46 THR OG1 : rot -8:sc= 0.958 USER MOD Single : A 48 GLN : amide:sc= -8.88! C(o=-8.9!,f=-13!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 30.322 -6.413 2.977 1.00 0.00 N ATOM 75 CA ASP A 7 30.878 -7.584 3.646 1.00 0.00 C ATOM 76 C ASP A 7 31.908 -7.171 4.695 1.00 0.00 C ATOM 77 O ASP A 7 32.541 -6.128 4.582 1.00 0.00 O ATOM 78 CB ASP A 7 31.508 -8.531 2.619 1.00 0.00 C ATOM 79 CG ASP A 7 32.957 -8.200 2.319 1.00 0.00 C ATOM 80 OD1 ASP A 7 33.209 -7.138 1.709 1.00 0.00 O ATOM 81 OD2 ASP A 7 33.838 -9.002 2.691 1.00 0.00 O ATOM 0 HA ASP A 7 30.068 -8.107 4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 7 31.444 -9.554 2.989 1.00 0.00 H new ATOM 0 HB3 ASP A 7 30.933 -8.490 1.694 1.00 0.00 H new ATOM 86 N PRO A 8 32.096 -7.994 5.733 1.00 0.00 N ATOM 87 CA PRO A 8 33.057 -7.708 6.801 1.00 0.00 C ATOM 88 C PRO A 8 34.417 -7.247 6.274 1.00 0.00 C ATOM 89 O PRO A 8 35.214 -6.670 7.014 1.00 0.00 O ATOM 90 CB PRO A 8 33.190 -9.054 7.515 1.00 0.00 C ATOM 91 CG PRO A 8 31.882 -9.731 7.294 1.00 0.00 C ATOM 92 CD PRO A 8 31.392 -9.272 5.945 1.00 0.00 C ATOM 0 HA PRO A 8 32.720 -6.892 7.440 1.00 0.00 H new ATOM 0 HB2 PRO A 8 34.013 -9.640 7.105 1.00 0.00 H new ATOM 0 HB3 PRO A 8 33.392 -8.920 8.578 1.00 0.00 H new ATOM 0 HG2 PRO A 8 31.996 -10.815 7.318 1.00 0.00 H new ATOM 0 HG3 PRO A 8 31.170 -9.468 8.077 1.00 0.00 H new ATOM 0 HD2 PRO A 8 31.631 -9.995 5.165 1.00 0.00 H new ATOM 0 HD3 PRO A 8 30.310 -9.139 5.936 1.00 0.00 H new ATOM 100 N ARG A 9 34.684 -7.512 4.997 1.00 0.00 N ATOM 101 CA ARG A 9 35.955 -7.132 4.389 1.00 0.00 C ATOM 102 C ARG A 9 35.893 -5.781 3.675 1.00 0.00 C ATOM 103 O ARG A 9 36.723 -4.907 3.924 1.00 0.00 O ATOM 104 CB ARG A 9 36.406 -8.203 3.400 1.00 0.00 C ATOM 105 CG ARG A 9 36.370 -9.610 3.967 1.00 0.00 C ATOM 106 CD ARG A 9 37.577 -10.414 3.518 1.00 0.00 C ATOM 107 NE ARG A 9 37.238 -11.368 2.467 1.00 0.00 N ATOM 108 CZ ARG A 9 36.381 -12.369 2.635 1.00 0.00 C ATOM 109 NH1 ARG A 9 35.781 -12.538 3.804 1.00 0.00 N ATOM 110 NH2 ARG A 9 36.121 -13.200 1.635 1.00 0.00 N ATOM 0 H ARG A 9 34.039 -7.987 4.366 1.00 0.00 H new ATOM 0 HA ARG A 9 36.673 -7.040 5.204 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.769 -8.160 2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 9 37.421 -7.978 3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 9 36.344 -9.566 5.056 1.00 0.00 H new ATOM 0 HG3 ARG A 9 35.456 -10.111 3.646 1.00 0.00 H new ATOM 0 HD2 ARG A 9 38.350 -9.736 3.157 1.00 0.00 H new ATOM 0 HD3 ARG A 9 37.995 -10.948 4.371 1.00 0.00 H new ATOM 0 HE ARG A 9 37.683 -11.261 1.555 1.00 0.00 H new ATOM 0 HH11 ARG A 9 35.977 -11.900 4.575 1.00 0.00 H new ATOM 0 HH12 ARG A 9 35.123 -13.307 3.933 1.00 0.00 H new ATOM 0 HH21 ARG A 9 36.580 -13.072 0.733 1.00 0.00 H new ATOM 0 HH22 ARG A 9 35.462 -13.967 1.768 1.00 0.00 H new ATOM 124 N LEU A 10 34.929 -5.622 2.773 1.00 0.00 N ATOM 125 CA LEU A 10 34.786 -4.395 2.011 1.00 0.00 C ATOM 126 C LEU A 10 33.703 -3.500 2.594 1.00 0.00 C ATOM 127 O LEU A 10 33.593 -2.329 2.232 1.00 0.00 O ATOM 128 CB LEU A 10 34.519 -4.722 0.545 1.00 0.00 C ATOM 129 CG LEU A 10 35.753 -5.223 -0.214 1.00 0.00 C ATOM 130 CD1 LEU A 10 35.513 -6.613 -0.780 1.00 0.00 C ATOM 131 CD2 LEU A 10 36.140 -4.248 -1.315 1.00 0.00 C ATOM 0 H LEU A 10 34.233 -6.335 2.554 1.00 0.00 H new ATOM 0 HA LEU A 10 35.720 -3.837 2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 10 33.737 -5.480 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 10 34.136 -3.831 0.048 1.00 0.00 H new ATOM 0 HG LEU A 10 36.583 -5.286 0.490 1.00 0.00 H new ATOM 0 HD11 LEU A 10 36.403 -6.947 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 10 35.297 -7.305 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 10 34.667 -6.585 -1.466 1.00 0.00 H new ATOM 0 HD21 LEU A 10 37.018 -4.623 -1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 10 35.313 -4.145 -2.017 1.00 0.00 H new ATOM 0 HD23 LEU A 10 36.367 -3.276 -0.877 1.00 0.00 H new ATOM 143 N ILE A 11 32.937 -4.033 3.536 1.00 0.00 N ATOM 144 CA ILE A 11 31.912 -3.242 4.193 1.00 0.00 C ATOM 145 C ILE A 11 32.607 -2.096 4.902 1.00 0.00 C ATOM 146 O ILE A 11 32.079 -0.992 5.025 1.00 0.00 O ATOM 147 CB ILE A 11 31.104 -4.065 5.213 1.00 0.00 C ATOM 148 CG1 ILE A 11 29.842 -3.312 5.632 1.00 0.00 C ATOM 149 CG2 ILE A 11 31.959 -4.389 6.429 1.00 0.00 C ATOM 150 CD1 ILE A 11 29.027 -4.039 6.679 1.00 0.00 C ATOM 0 H ILE A 11 33.006 -4.998 3.858 1.00 0.00 H new ATOM 0 HA ILE A 11 31.205 -2.884 3.444 1.00 0.00 H new ATOM 0 HB ILE A 11 30.804 -5.001 4.741 1.00 0.00 H new ATOM 0 HG12 ILE A 11 30.124 -2.332 6.018 1.00 0.00 H new ATOM 0 HG13 ILE A 11 29.221 -3.142 4.753 1.00 0.00 H new ATOM 0 HG21 ILE A 11 31.374 -4.971 7.141 1.00 0.00 H new ATOM 0 HG22 ILE A 11 32.830 -4.966 6.118 1.00 0.00 H new ATOM 0 HG23 ILE A 11 32.287 -3.463 6.901 1.00 0.00 H new ATOM 0 HD11 ILE A 11 28.146 -3.448 6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 11 28.715 -5.008 6.289 1.00 0.00 H new ATOM 0 HD13 ILE A 11 29.632 -4.186 7.574 1.00 0.00 H new ATOM 162 N GLU A 12 33.826 -2.379 5.339 1.00 0.00 N ATOM 163 CA GLU A 12 34.656 -1.392 6.002 1.00 0.00 C ATOM 164 C GLU A 12 35.606 -0.760 4.991 1.00 0.00 C ATOM 165 O GLU A 12 35.714 0.458 4.902 1.00 0.00 O ATOM 166 CB GLU A 12 35.447 -2.032 7.143 1.00 0.00 C ATOM 167 CG GLU A 12 35.322 -1.284 8.459 1.00 0.00 C ATOM 168 CD GLU A 12 34.078 -1.674 9.234 1.00 0.00 C ATOM 169 OE1 GLU A 12 33.372 -2.605 8.793 1.00 0.00 O ATOM 170 OE2 GLU A 12 33.810 -1.047 10.280 1.00 0.00 O ATOM 0 H GLU A 12 34.263 -3.296 5.243 1.00 0.00 H new ATOM 0 HA GLU A 12 34.014 -0.619 6.424 1.00 0.00 H new ATOM 0 HB2 GLU A 12 35.104 -3.057 7.283 1.00 0.00 H new ATOM 0 HB3 GLU A 12 36.499 -2.083 6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.203 -1.481 9.070 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.303 -0.212 8.263 1.00 0.00 H new ATOM 177 N SER A 13 36.311 -1.611 4.247 1.00 0.00 N ATOM 178 CA SER A 13 37.282 -1.158 3.252 1.00 0.00 C ATOM 179 C SER A 13 36.623 -0.479 2.053 1.00 0.00 C ATOM 180 O SER A 13 37.073 0.580 1.614 1.00 0.00 O ATOM 181 CB SER A 13 38.134 -2.336 2.780 1.00 0.00 C ATOM 182 OG SER A 13 39.396 -2.340 3.422 1.00 0.00 O ATOM 0 H SER A 13 36.227 -2.625 4.316 1.00 0.00 H new ATOM 0 HA SER A 13 37.913 -0.413 3.736 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.614 -3.271 2.987 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.272 -2.280 1.700 1.00 0.00 H new ATOM 0 HG SER A 13 39.278 -2.542 4.374 1.00 0.00 H new ATOM 188 N LEU A 14 35.558 -1.070 1.527 1.00 0.00 N ATOM 189 CA LEU A 14 34.858 -0.483 0.390 1.00 0.00 C ATOM 190 C LEU A 14 33.860 0.544 0.886 1.00 0.00 C ATOM 191 O LEU A 14 34.021 1.742 0.652 1.00 0.00 O ATOM 192 CB LEU A 14 34.150 -1.555 -0.438 1.00 0.00 C ATOM 193 CG LEU A 14 33.491 -1.046 -1.721 1.00 0.00 C ATOM 194 CD1 LEU A 14 34.544 -0.548 -2.697 1.00 0.00 C ATOM 195 CD2 LEU A 14 32.645 -2.138 -2.354 1.00 0.00 C ATOM 0 H LEU A 14 35.162 -1.947 1.865 1.00 0.00 H new ATOM 0 HA LEU A 14 35.590 0.003 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 14 34.873 -2.328 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.388 -2.028 0.182 1.00 0.00 H new ATOM 0 HG LEU A 14 32.837 -0.212 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 14 34.058 -0.189 -3.605 1.00 0.00 H new ATOM 0 HD12 LEU A 14 35.107 0.266 -2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 14 35.223 -1.363 -2.947 1.00 0.00 H new ATOM 0 HD21 LEU A 14 32.184 -1.758 -3.266 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.276 -2.993 -2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 14 31.867 -2.447 -1.655 1.00 0.00 H new ATOM 207 N SER A 15 32.822 0.075 1.573 1.00 0.00 N ATOM 208 CA SER A 15 31.786 0.968 2.105 1.00 0.00 C ATOM 209 C SER A 15 32.382 2.233 2.741 1.00 0.00 C ATOM 210 O SER A 15 31.676 3.220 2.950 1.00 0.00 O ATOM 211 CB SER A 15 30.921 0.231 3.125 1.00 0.00 C ATOM 212 OG SER A 15 29.547 0.323 2.792 1.00 0.00 O ATOM 0 H SER A 15 32.672 -0.913 1.776 1.00 0.00 H new ATOM 0 HA SER A 15 31.169 1.281 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 15 31.218 -0.817 3.168 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.086 0.651 4.117 1.00 0.00 H new ATOM 0 HG SER A 15 29.016 -0.159 3.460 1.00 0.00 H new ATOM 218 N GLN A 16 33.686 2.215 3.007 1.00 0.00 N ATOM 219 CA GLN A 16 34.366 3.373 3.568 1.00 0.00 C ATOM 220 C GLN A 16 34.839 4.287 2.442 1.00 0.00 C ATOM 221 O GLN A 16 34.794 5.510 2.558 1.00 0.00 O ATOM 222 CB GLN A 16 35.560 2.939 4.418 1.00 0.00 C ATOM 223 CG GLN A 16 36.472 4.087 4.813 1.00 0.00 C ATOM 224 CD GLN A 16 37.332 4.573 3.662 1.00 0.00 C ATOM 225 OE1 GLN A 16 38.103 3.810 3.082 1.00 0.00 O ATOM 226 NE2 GLN A 16 37.196 5.849 3.318 1.00 0.00 N ATOM 0 H GLN A 16 34.290 1.410 2.842 1.00 0.00 H new ATOM 0 HA GLN A 16 33.665 3.912 4.205 1.00 0.00 H new ATOM 0 HB2 GLN A 16 35.194 2.449 5.320 1.00 0.00 H new ATOM 0 HB3 GLN A 16 36.139 2.199 3.866 1.00 0.00 H new ATOM 0 HG2 GLN A 16 35.868 4.915 5.185 1.00 0.00 H new ATOM 0 HG3 GLN A 16 37.116 3.769 5.633 1.00 0.00 H new ATOM 0 HE21 GLN A 16 36.545 6.448 3.826 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.743 6.230 2.546 1.00 0.00 H new ATOM 235 N MET A 17 35.301 3.674 1.355 1.00 0.00 N ATOM 236 CA MET A 17 35.794 4.413 0.198 1.00 0.00 C ATOM 237 C MET A 17 34.747 4.469 -0.915 1.00 0.00 C ATOM 238 O MET A 17 34.936 5.152 -1.921 1.00 0.00 O ATOM 239 CB MET A 17 37.074 3.762 -0.333 1.00 0.00 C ATOM 240 CG MET A 17 38.340 4.262 0.341 1.00 0.00 C ATOM 241 SD MET A 17 39.702 4.473 -0.820 1.00 0.00 S ATOM 242 CE MET A 17 39.559 2.973 -1.787 1.00 0.00 C ATOM 0 H MET A 17 35.344 2.660 1.252 1.00 0.00 H new ATOM 0 HA MET A 17 36.007 5.433 0.519 1.00 0.00 H new ATOM 0 HB2 MET A 17 37.004 2.682 -0.199 1.00 0.00 H new ATOM 0 HB3 MET A 17 37.147 3.946 -1.405 1.00 0.00 H new ATOM 0 HG2 MET A 17 38.135 5.213 0.832 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.636 3.558 1.119 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.546 2.668 -2.133 1.00 0.00 H new ATOM 0 HE2 MET A 17 39.130 2.183 -1.171 1.00 0.00 H new ATOM 0 HE3 MET A 17 38.913 3.154 -2.646 1.00 0.00 H new ATOM 252 N LEU A 18 33.649 3.738 -0.736 1.00 0.00 N ATOM 253 CA LEU A 18 32.583 3.697 -1.734 1.00 0.00 C ATOM 254 C LEU A 18 31.797 5.005 -1.777 1.00 0.00 C ATOM 255 O LEU A 18 31.874 5.753 -2.751 1.00 0.00 O ATOM 256 CB LEU A 18 31.635 2.533 -1.442 1.00 0.00 C ATOM 257 CG LEU A 18 31.034 1.860 -2.676 1.00 0.00 C ATOM 258 CD1 LEU A 18 32.108 1.605 -3.722 1.00 0.00 C ATOM 259 CD2 LEU A 18 30.344 0.561 -2.289 1.00 0.00 C ATOM 0 H LEU A 18 33.474 3.166 0.090 1.00 0.00 H new ATOM 0 HA LEU A 18 33.050 3.554 -2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.174 1.782 -0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.822 2.896 -0.813 1.00 0.00 H new ATOM 0 HG LEU A 18 30.290 2.530 -3.107 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.661 1.125 -4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.558 2.552 -4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.876 0.954 -3.304 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.921 0.094 -3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.069 -0.114 -1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.547 0.771 -1.576 1.00 0.00 H new ATOM 271 N SER A 19 31.032 5.269 -0.723 1.00 0.00 N ATOM 272 CA SER A 19 30.222 6.482 -0.648 1.00 0.00 C ATOM 273 C SER A 19 31.029 7.644 -0.081 1.00 0.00 C ATOM 274 O SER A 19 30.495 8.728 0.151 1.00 0.00 O ATOM 275 CB SER A 19 28.981 6.241 0.213 1.00 0.00 C ATOM 276 OG SER A 19 29.125 6.836 1.490 1.00 0.00 O ATOM 0 H SER A 19 30.955 4.660 0.092 1.00 0.00 H new ATOM 0 HA SER A 19 29.910 6.740 -1.660 1.00 0.00 H new ATOM 0 HB2 SER A 19 28.103 6.651 -0.286 1.00 0.00 H new ATOM 0 HB3 SER A 19 28.814 5.170 0.324 1.00 0.00 H new ATOM 0 HG SER A 19 28.318 6.670 2.021 1.00 0.00 H new ATOM 282 N MET A 20 32.320 7.415 0.124 1.00 0.00 N ATOM 283 CA MET A 20 33.205 8.445 0.647 1.00 0.00 C ATOM 284 C MET A 20 33.860 9.208 -0.500 1.00 0.00 C ATOM 285 O MET A 20 34.583 10.180 -0.283 1.00 0.00 O ATOM 286 CB MET A 20 34.268 7.819 1.552 1.00 0.00 C ATOM 287 CG MET A 20 35.242 8.824 2.150 1.00 0.00 C ATOM 288 SD MET A 20 34.469 9.890 3.381 1.00 0.00 S ATOM 289 CE MET A 20 34.673 8.901 4.861 1.00 0.00 C ATOM 0 H MET A 20 32.777 6.523 -0.065 1.00 0.00 H new ATOM 0 HA MET A 20 32.618 9.147 1.239 1.00 0.00 H new ATOM 0 HB2 MET A 20 33.772 7.284 2.361 1.00 0.00 H new ATOM 0 HB3 MET A 20 34.829 7.081 0.979 1.00 0.00 H new ATOM 0 HG2 MET A 20 36.074 8.290 2.609 1.00 0.00 H new ATOM 0 HG3 MET A 20 35.659 9.439 1.353 1.00 0.00 H new ATOM 0 HE1 MET A 20 34.243 9.428 5.713 1.00 0.00 H new ATOM 0 HE2 MET A 20 34.166 7.945 4.732 1.00 0.00 H new ATOM 0 HE3 MET A 20 35.734 8.728 5.039 1.00 0.00 H new ATOM 299 N GLY A 21 33.598 8.758 -1.726 1.00 0.00 N ATOM 300 CA GLY A 21 34.166 9.406 -2.889 1.00 0.00 C ATOM 301 C GLY A 21 35.622 9.047 -3.087 1.00 0.00 C ATOM 302 O GLY A 21 36.440 9.904 -3.421 1.00 0.00 O ATOM 0 H GLY A 21 33.002 7.956 -1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.599 9.121 -3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.071 10.487 -2.784 1.00 0.00 H new ATOM 306 N PHE A 22 35.952 7.774 -2.881 1.00 0.00 N ATOM 307 CA PHE A 22 37.316 7.312 -3.040 1.00 0.00 C ATOM 308 C PHE A 22 37.330 6.032 -3.849 1.00 0.00 C ATOM 309 O PHE A 22 36.475 5.163 -3.668 1.00 0.00 O ATOM 310 CB PHE A 22 37.963 7.068 -1.678 1.00 0.00 C ATOM 311 CG PHE A 22 38.120 8.312 -0.849 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.362 9.538 -1.450 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.027 8.253 0.532 1.00 0.00 C ATOM 314 CE1 PHE A 22 38.510 10.680 -0.687 1.00 0.00 C ATOM 315 CE2 PHE A 22 38.175 9.391 1.300 1.00 0.00 C ATOM 316 CZ PHE A 22 38.417 10.607 0.691 1.00 0.00 C ATOM 0 H PHE A 22 35.289 7.050 -2.604 1.00 0.00 H new ATOM 0 HA PHE A 22 37.885 8.080 -3.563 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.361 6.347 -1.124 1.00 0.00 H new ATOM 0 HB3 PHE A 22 38.944 6.616 -1.828 1.00 0.00 H new ATOM 0 HD1 PHE A 22 38.436 9.601 -2.526 1.00 0.00 H new ATOM 0 HD2 PHE A 22 37.836 7.305 1.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 38.698 11.629 -1.166 1.00 0.00 H new ATOM 0 HE2 PHE A 22 38.102 9.330 2.376 1.00 0.00 H new ATOM 0 HZ PHE A 22 38.533 11.499 1.289 1.00 0.00 H new ATOM 326 N SER A 23 38.291 5.912 -4.742 1.00 0.00 N ATOM 327 CA SER A 23 38.386 4.727 -5.567 1.00 0.00 C ATOM 328 C SER A 23 39.836 4.270 -5.682 1.00 0.00 C ATOM 329 O SER A 23 40.738 4.904 -5.135 1.00 0.00 O ATOM 330 CB SER A 23 37.808 4.997 -6.959 1.00 0.00 C ATOM 331 OG SER A 23 36.472 5.465 -6.877 1.00 0.00 O ATOM 0 H SER A 23 39.011 6.614 -4.914 1.00 0.00 H new ATOM 0 HA SER A 23 37.807 3.934 -5.094 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.423 5.734 -7.475 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.840 4.083 -7.553 1.00 0.00 H new ATOM 0 HG SER A 23 36.128 5.631 -7.779 1.00 0.00 H new ATOM 337 N ASP A 24 40.062 3.177 -6.404 1.00 0.00 N ATOM 338 CA ASP A 24 41.415 2.665 -6.590 1.00 0.00 C ATOM 339 C ASP A 24 42.174 3.550 -7.574 1.00 0.00 C ATOM 340 O ASP A 24 41.786 3.670 -8.736 1.00 0.00 O ATOM 341 CB ASP A 24 41.378 1.222 -7.099 1.00 0.00 C ATOM 342 CG ASP A 24 40.941 1.132 -8.548 1.00 0.00 C ATOM 343 OD1 ASP A 24 39.719 1.171 -8.802 1.00 0.00 O ATOM 344 OD2 ASP A 24 41.819 1.021 -9.428 1.00 0.00 O ATOM 0 H ASP A 24 39.333 2.633 -6.866 1.00 0.00 H new ATOM 0 HA ASP A 24 41.929 2.678 -5.629 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.367 0.776 -6.992 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.697 0.638 -6.480 1.00 0.00 H new ATOM 349 N GLU A 25 43.244 4.185 -7.103 1.00 0.00 N ATOM 350 CA GLU A 25 44.025 5.074 -7.954 1.00 0.00 C ATOM 351 C GLU A 25 45.110 4.322 -8.721 1.00 0.00 C ATOM 352 O GLU A 25 46.216 4.830 -8.900 1.00 0.00 O ATOM 353 CB GLU A 25 44.652 6.199 -7.125 1.00 0.00 C ATOM 354 CG GLU A 25 45.125 7.372 -7.966 1.00 0.00 C ATOM 355 CD GLU A 25 44.504 8.688 -7.538 1.00 0.00 C ATOM 356 OE1 GLU A 25 43.889 8.730 -6.452 1.00 0.00 O ATOM 357 OE2 GLU A 25 44.632 9.676 -8.292 1.00 0.00 O ATOM 0 H GLU A 25 43.587 4.101 -6.146 1.00 0.00 H new ATOM 0 HA GLU A 25 43.340 5.505 -8.684 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.923 6.554 -6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.496 5.800 -6.563 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.210 7.448 -7.898 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.883 7.184 -9.012 1.00 0.00 H new ATOM 364 N GLY A 26 44.786 3.118 -9.184 1.00 0.00 N ATOM 365 CA GLY A 26 45.758 2.341 -9.940 1.00 0.00 C ATOM 366 C GLY A 26 45.553 0.831 -9.876 1.00 0.00 C ATOM 367 O GLY A 26 46.429 0.075 -10.296 1.00 0.00 O ATOM 0 H GLY A 26 43.880 2.669 -9.053 1.00 0.00 H new ATOM 0 HA2 GLY A 26 45.722 2.655 -10.983 1.00 0.00 H new ATOM 0 HA3 GLY A 26 46.757 2.575 -9.571 1.00 0.00 H new ATOM 371 N GLY A 27 44.410 0.378 -9.364 1.00 0.00 N ATOM 372 CA GLY A 27 44.161 -1.050 -9.282 1.00 0.00 C ATOM 373 C GLY A 27 44.898 -1.681 -8.125 1.00 0.00 C ATOM 374 O GLY A 27 45.197 -2.876 -8.134 1.00 0.00 O ATOM 0 H GLY A 27 43.659 0.969 -9.008 1.00 0.00 H new ATOM 0 HA2 GLY A 27 43.091 -1.227 -9.172 1.00 0.00 H new ATOM 0 HA3 GLY A 27 44.469 -1.527 -10.213 1.00 0.00 H new ATOM 378 N TRP A 28 45.188 -0.863 -7.124 1.00 0.00 N ATOM 379 CA TRP A 28 45.892 -1.319 -5.938 1.00 0.00 C ATOM 380 C TRP A 28 44.911 -1.653 -4.824 1.00 0.00 C ATOM 381 O TRP A 28 45.150 -2.561 -4.045 1.00 0.00 O ATOM 382 CB TRP A 28 46.862 -0.248 -5.458 1.00 0.00 C ATOM 383 CG TRP A 28 46.220 1.090 -5.392 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.350 2.098 -6.292 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.324 1.560 -4.382 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.591 3.169 -5.905 1.00 0.00 N ATOM 387 CE2 TRP A 28 44.954 2.866 -4.735 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.799 1.005 -3.213 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.084 3.627 -3.963 1.00 0.00 C ATOM 390 CZ3 TRP A 28 43.935 1.759 -2.446 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.586 3.059 -2.823 1.00 0.00 C ATOM 0 H TRP A 28 44.944 0.127 -7.112 1.00 0.00 H new ATOM 0 HA TRP A 28 46.448 -2.220 -6.199 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.242 -0.517 -4.473 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.719 -0.207 -6.130 1.00 0.00 H new ATOM 0 HD1 TRP A 28 46.962 2.060 -7.181 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.513 4.052 -6.409 1.00 0.00 H new ATOM 0 HE3 TRP A 28 45.065 0.002 -2.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.811 4.631 -4.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.522 1.339 -1.541 1.00 0.00 H new ATOM 0 HH2 TRP A 28 42.909 3.626 -2.201 1.00 0.00 H new ATOM 402 N LEU A 29 43.815 -0.895 -4.745 1.00 0.00 N ATOM 403 CA LEU A 29 42.808 -1.112 -3.703 1.00 0.00 C ATOM 404 C LEU A 29 42.716 -2.595 -3.358 1.00 0.00 C ATOM 405 O LEU A 29 43.097 -3.007 -2.263 1.00 0.00 O ATOM 406 CB LEU A 29 41.448 -0.550 -4.140 1.00 0.00 C ATOM 407 CG LEU A 29 40.213 -1.314 -3.646 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.842 -0.878 -2.237 1.00 0.00 C ATOM 409 CD2 LEU A 29 39.044 -1.096 -4.593 1.00 0.00 C ATOM 0 H LEU A 29 43.603 -0.130 -5.385 1.00 0.00 H new ATOM 0 HA LEU A 29 43.111 -0.577 -2.803 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.375 0.481 -3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.422 -0.523 -5.229 1.00 0.00 H new ATOM 0 HG LEU A 29 40.451 -2.377 -3.625 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.964 -1.431 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 29 40.674 -1.079 -1.563 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.622 0.189 -2.233 1.00 0.00 H new ATOM 0 HD21 LEU A 29 38.175 -1.644 -4.230 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.808 -0.033 -4.642 1.00 0.00 H new ATOM 0 HD23 LEU A 29 39.310 -1.455 -5.587 1.00 0.00 H new ATOM 421 N THR A 30 42.229 -3.397 -4.299 1.00 0.00 N ATOM 422 CA THR A 30 42.121 -4.833 -4.081 1.00 0.00 C ATOM 423 C THR A 30 43.411 -5.362 -3.461 1.00 0.00 C ATOM 424 O THR A 30 43.384 -6.198 -2.556 1.00 0.00 O ATOM 425 CB THR A 30 41.839 -5.551 -5.403 1.00 0.00 C ATOM 426 OG1 THR A 30 42.995 -5.562 -6.222 1.00 0.00 O ATOM 427 CG2 THR A 30 40.718 -4.917 -6.198 1.00 0.00 C ATOM 0 H THR A 30 41.905 -3.079 -5.213 1.00 0.00 H new ATOM 0 HA THR A 30 41.294 -5.024 -3.398 1.00 0.00 H new ATOM 0 HB THR A 30 41.541 -6.563 -5.128 1.00 0.00 H new ATOM 0 HG1 THR A 30 42.797 -6.026 -7.062 1.00 0.00 H new ATOM 0 HG21 THR A 30 40.568 -5.473 -7.123 1.00 0.00 H new ATOM 0 HG22 THR A 30 39.800 -4.936 -5.611 1.00 0.00 H new ATOM 0 HG23 THR A 30 40.977 -3.885 -6.433 1.00 0.00 H new ATOM 435 N ARG A 31 44.540 -4.856 -3.954 1.00 0.00 N ATOM 436 CA ARG A 31 45.857 -5.251 -3.459 1.00 0.00 C ATOM 437 C ARG A 31 46.149 -4.591 -2.113 1.00 0.00 C ATOM 438 O ARG A 31 46.239 -5.273 -1.091 1.00 0.00 O ATOM 439 CB ARG A 31 46.940 -4.870 -4.469 1.00 0.00 C ATOM 440 CG ARG A 31 46.430 -4.739 -5.898 1.00 0.00 C ATOM 441 CD ARG A 31 47.573 -4.543 -6.878 1.00 0.00 C ATOM 442 NE ARG A 31 48.316 -5.778 -7.103 1.00 0.00 N ATOM 443 CZ ARG A 31 49.281 -5.901 -8.006 1.00 0.00 C ATOM 444 NH1 ARG A 31 49.625 -4.864 -8.758 1.00 0.00 N ATOM 445 NH2 ARG A 31 49.906 -7.059 -8.156 1.00 0.00 N ATOM 0 H ARG A 31 44.568 -4.165 -4.703 1.00 0.00 H new ATOM 0 HA ARG A 31 45.859 -6.333 -3.325 1.00 0.00 H new ATOM 0 HB2 ARG A 31 47.390 -3.925 -4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 31 47.729 -5.622 -4.442 1.00 0.00 H new ATOM 0 HG2 ARG A 31 45.866 -5.632 -6.168 1.00 0.00 H new ATOM 0 HG3 ARG A 31 45.743 -3.896 -5.965 1.00 0.00 H new ATOM 0 HD2 ARG A 31 47.179 -4.179 -7.827 1.00 0.00 H new ATOM 0 HD3 ARG A 31 48.249 -3.777 -6.498 1.00 0.00 H new ATOM 0 HE ARG A 31 48.081 -6.592 -6.535 1.00 0.00 H new ATOM 0 HH11 ARG A 31 49.148 -3.970 -8.643 1.00 0.00 H new ATOM 0 HH12 ARG A 31 50.367 -4.961 -9.451 1.00 0.00 H new ATOM 0 HH21 ARG A 31 49.646 -7.858 -7.577 1.00 0.00 H new ATOM 0 HH22 ARG A 31 50.647 -7.152 -8.850 1.00 0.00 H new ATOM 459 N LEU A 32 46.279 -3.258 -2.114 1.00 0.00 N ATOM 460 CA LEU A 32 46.533 -2.511 -0.885 1.00 0.00 C ATOM 461 C LEU A 32 45.778 -3.168 0.261 1.00 0.00 C ATOM 462 O LEU A 32 46.358 -3.516 1.290 1.00 0.00 O ATOM 463 CB LEU A 32 46.092 -1.055 -1.073 1.00 0.00 C ATOM 464 CG LEU A 32 46.606 -0.057 -0.036 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.862 -0.208 1.279 1.00 0.00 C ATOM 466 CD2 LEU A 32 48.103 -0.221 0.165 1.00 0.00 C ATOM 0 H LEU A 32 46.212 -2.680 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 32 47.597 -2.518 -0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.417 -0.723 -2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 32 45.002 -1.023 -1.069 1.00 0.00 H new ATOM 0 HG LEU A 32 46.420 0.950 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 32 46.247 0.514 2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.799 -0.029 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 32 46.005 -1.217 1.664 1.00 0.00 H new ATOM 0 HD21 LEU A 32 48.451 0.498 0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 32 48.315 -1.232 0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.618 -0.046 -0.780 1.00 0.00 H new ATOM 478 N LEU A 33 44.483 -3.372 0.050 1.00 0.00 N ATOM 479 CA LEU A 33 43.637 -4.033 1.030 1.00 0.00 C ATOM 480 C LEU A 33 44.343 -5.291 1.530 1.00 0.00 C ATOM 481 O LEU A 33 44.692 -5.410 2.697 1.00 0.00 O ATOM 482 CB LEU A 33 42.305 -4.391 0.366 1.00 0.00 C ATOM 483 CG LEU A 33 41.382 -3.201 0.110 1.00 0.00 C ATOM 484 CD1 LEU A 33 40.051 -3.668 -0.455 1.00 0.00 C ATOM 485 CD2 LEU A 33 41.174 -2.403 1.387 1.00 0.00 C ATOM 0 H LEU A 33 43.995 -3.086 -0.799 1.00 0.00 H new ATOM 0 HA LEU A 33 43.447 -3.377 1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 33 42.509 -4.887 -0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.782 -5.111 0.996 1.00 0.00 H new ATOM 0 HG LEU A 33 41.855 -2.551 -0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 33 39.408 -2.806 -0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 33 40.219 -4.193 -1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 33 39.570 -4.341 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 33 40.514 -1.559 1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.724 -3.042 2.146 1.00 0.00 H new ATOM 0 HD23 LEU A 33 42.135 -2.034 1.746 1.00 0.00 H new ATOM 497 N GLN A 34 44.518 -6.222 0.610 1.00 0.00 N ATOM 498 CA GLN A 34 45.169 -7.503 0.882 1.00 0.00 C ATOM 499 C GLN A 34 46.321 -7.369 1.892 1.00 0.00 C ATOM 500 O GLN A 34 46.398 -8.128 2.857 1.00 0.00 O ATOM 501 CB GLN A 34 45.693 -8.080 -0.426 1.00 0.00 C ATOM 502 CG GLN A 34 44.910 -9.286 -0.918 1.00 0.00 C ATOM 503 CD GLN A 34 43.819 -8.912 -1.901 1.00 0.00 C ATOM 504 OE1 GLN A 34 44.087 -8.650 -3.075 1.00 0.00 O ATOM 505 NE2 GLN A 34 42.579 -8.884 -1.425 1.00 0.00 N ATOM 0 H GLN A 34 44.212 -6.115 -0.357 1.00 0.00 H new ATOM 0 HA GLN A 34 44.429 -8.170 1.325 1.00 0.00 H new ATOM 0 HB2 GLN A 34 45.667 -7.304 -1.191 1.00 0.00 H new ATOM 0 HB3 GLN A 34 46.737 -8.364 -0.295 1.00 0.00 H new ATOM 0 HG2 GLN A 34 45.594 -9.990 -1.391 1.00 0.00 H new ATOM 0 HG3 GLN A 34 44.465 -9.798 -0.065 1.00 0.00 H new ATOM 0 HE21 GLN A 34 42.404 -9.108 -0.446 1.00 0.00 H new ATOM 0 HE22 GLN A 34 41.802 -8.638 -2.039 1.00 0.00 H new ATOM 514 N THR A 35 47.213 -6.399 1.665 1.00 0.00 N ATOM 515 CA THR A 35 48.361 -6.165 2.556 1.00 0.00 C ATOM 516 C THR A 35 47.942 -5.414 3.825 1.00 0.00 C ATOM 517 O THR A 35 48.760 -5.123 4.698 1.00 0.00 O ATOM 518 CB THR A 35 49.457 -5.389 1.826 1.00 0.00 C ATOM 519 OG1 THR A 35 49.264 -5.450 0.424 1.00 0.00 O ATOM 520 CG2 THR A 35 50.852 -5.901 2.118 1.00 0.00 C ATOM 0 H THR A 35 47.164 -5.761 0.871 1.00 0.00 H new ATOM 0 HA THR A 35 48.751 -7.139 2.852 1.00 0.00 H new ATOM 0 HB THR A 35 49.379 -4.366 2.194 1.00 0.00 H new ATOM 0 HG1 THR A 35 49.974 -4.946 -0.026 1.00 0.00 H new ATOM 0 HG21 THR A 35 51.581 -5.306 1.568 1.00 0.00 H new ATOM 0 HG22 THR A 35 51.052 -5.823 3.187 1.00 0.00 H new ATOM 0 HG23 THR A 35 50.929 -6.944 1.810 1.00 0.00 H new ATOM 528 N LYS A 36 46.658 -5.131 3.903 1.00 0.00 N ATOM 529 CA LYS A 36 46.077 -4.439 5.039 1.00 0.00 C ATOM 530 C LYS A 36 44.862 -5.197 5.551 1.00 0.00 C ATOM 531 O LYS A 36 43.940 -4.607 6.114 1.00 0.00 O ATOM 532 CB LYS A 36 45.692 -3.013 4.651 1.00 0.00 C ATOM 533 CG LYS A 36 46.683 -2.362 3.702 1.00 0.00 C ATOM 534 CD LYS A 36 47.661 -1.467 4.447 1.00 0.00 C ATOM 535 CE LYS A 36 48.920 -2.223 4.844 1.00 0.00 C ATOM 536 NZ LYS A 36 48.858 -2.698 6.254 1.00 0.00 N ATOM 0 H LYS A 36 45.984 -5.375 3.178 1.00 0.00 H new ATOM 0 HA LYS A 36 46.818 -4.392 5.837 1.00 0.00 H new ATOM 0 HB2 LYS A 36 44.707 -3.024 4.185 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.612 -2.407 5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 36 47.232 -3.133 3.162 1.00 0.00 H new ATOM 0 HG3 LYS A 36 46.144 -1.775 2.958 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.929 -0.617 3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 36 47.181 -1.065 5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 36 49.057 -3.076 4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 36 49.788 -1.576 4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 49.697 -2.365 6.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 48.001 -2.324 6.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 48.832 -3.738 6.269 1.00 0.00 H new ATOM 550 N ASN A 37 44.859 -6.510 5.339 1.00 0.00 N ATOM 551 CA ASN A 37 43.744 -7.337 5.768 1.00 0.00 C ATOM 552 C ASN A 37 42.440 -6.666 5.371 1.00 0.00 C ATOM 553 O ASN A 37 41.444 -6.726 6.093 1.00 0.00 O ATOM 554 CB ASN A 37 43.790 -7.554 7.282 1.00 0.00 C ATOM 555 CG ASN A 37 43.551 -6.271 8.053 1.00 0.00 C ATOM 556 OD1 ASN A 37 44.489 -5.534 8.362 1.00 0.00 O ATOM 557 ND2 ASN A 37 42.292 -5.998 8.371 1.00 0.00 N ATOM 0 H ASN A 37 45.612 -7.018 4.876 1.00 0.00 H new ATOM 0 HA ASN A 37 43.812 -8.311 5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 37 43.038 -8.291 7.564 1.00 0.00 H new ATOM 0 HB3 ASN A 37 44.760 -7.967 7.559 1.00 0.00 H new ATOM 0 HD21 ASN A 37 42.070 -5.149 8.892 1.00 0.00 H new ATOM 0 HD22 ASN A 37 41.546 -6.637 8.095 1.00 0.00 H new ATOM 564 N TYR A 38 42.471 -6.002 4.220 1.00 0.00 N ATOM 565 CA TYR A 38 41.309 -5.285 3.713 1.00 0.00 C ATOM 566 C TYR A 38 41.057 -4.037 4.545 1.00 0.00 C ATOM 567 O TYR A 38 39.978 -3.860 5.111 1.00 0.00 O ATOM 568 CB TYR A 38 40.071 -6.186 3.714 1.00 0.00 C ATOM 569 CG TYR A 38 39.781 -6.808 2.368 1.00 0.00 C ATOM 570 CD1 TYR A 38 40.356 -8.019 2.003 1.00 0.00 C ATOM 571 CD2 TYR A 38 38.932 -6.185 1.462 1.00 0.00 C ATOM 572 CE1 TYR A 38 40.093 -8.591 0.772 1.00 0.00 C ATOM 573 CE2 TYR A 38 38.665 -6.750 0.229 1.00 0.00 C ATOM 574 CZ TYR A 38 39.247 -7.953 -0.110 1.00 0.00 C ATOM 575 OH TYR A 38 38.983 -8.521 -1.336 1.00 0.00 O ATOM 0 H TYR A 38 43.293 -5.946 3.619 1.00 0.00 H new ATOM 0 HA TYR A 38 41.512 -4.986 2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.208 -6.978 4.450 1.00 0.00 H new ATOM 0 HB3 TYR A 38 39.206 -5.603 4.030 1.00 0.00 H new ATOM 0 HD1 TYR A 38 41.019 -8.522 2.692 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.473 -5.244 1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 38 40.548 -9.533 0.503 1.00 0.00 H new ATOM 0 HE2 TYR A 38 38.004 -6.252 -0.465 1.00 0.00 H new ATOM 0 HH TYR A 38 38.368 -7.946 -1.837 1.00 0.00 H new ATOM 585 N ASP A 39 42.068 -3.180 4.627 1.00 0.00 N ATOM 586 CA ASP A 39 41.959 -1.952 5.409 1.00 0.00 C ATOM 587 C ASP A 39 42.260 -0.718 4.576 1.00 0.00 C ATOM 588 O ASP A 39 43.289 -0.640 3.905 1.00 0.00 O ATOM 589 CB ASP A 39 42.901 -2.006 6.613 1.00 0.00 C ATOM 590 CG ASP A 39 42.983 -0.679 7.341 1.00 0.00 C ATOM 591 OD1 ASP A 39 41.923 -0.057 7.563 1.00 0.00 O ATOM 592 OD2 ASP A 39 44.108 -0.261 7.687 1.00 0.00 O ATOM 0 H ASP A 39 42.968 -3.310 4.165 1.00 0.00 H new ATOM 0 HA ASP A 39 40.928 -1.878 5.754 1.00 0.00 H new ATOM 0 HB2 ASP A 39 42.559 -2.776 7.304 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.897 -2.297 6.279 1.00 0.00 H new ATOM 597 N ILE A 40 41.351 0.253 4.633 1.00 0.00 N ATOM 598 CA ILE A 40 41.507 1.489 3.899 1.00 0.00 C ATOM 599 C ILE A 40 42.404 2.423 4.674 1.00 0.00 C ATOM 600 O ILE A 40 42.949 3.381 4.126 1.00 0.00 O ATOM 601 CB ILE A 40 40.155 2.184 3.662 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.508 2.545 5.007 1.00 0.00 C ATOM 603 CG2 ILE A 40 39.241 1.298 2.828 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.474 1.545 5.485 1.00 0.00 C ATOM 0 H ILE A 40 40.496 0.199 5.186 1.00 0.00 H new ATOM 0 HA ILE A 40 41.945 1.248 2.930 1.00 0.00 H new ATOM 0 HB ILE A 40 40.320 3.107 3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.289 2.632 5.762 1.00 0.00 H new ATOM 0 HG13 ILE A 40 39.038 3.524 4.920 1.00 0.00 H new ATOM 0 HG21 ILE A 40 38.289 1.804 2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.710 1.096 1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 40 39.069 0.358 3.352 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.065 1.873 6.441 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.671 1.474 4.752 1.00 0.00 H new ATOM 0 HD13 ILE A 40 38.942 0.568 5.607 1.00 0.00 H new ATOM 616 N GLY A 41 42.556 2.129 5.962 1.00 0.00 N ATOM 617 CA GLY A 41 43.394 2.943 6.800 1.00 0.00 C ATOM 618 C GLY A 41 44.626 3.385 6.055 1.00 0.00 C ATOM 619 O GLY A 41 45.079 4.523 6.168 1.00 0.00 O ATOM 0 H GLY A 41 42.111 1.341 6.433 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.837 3.816 7.141 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.683 2.382 7.689 1.00 0.00 H new ATOM 623 N ALA A 42 45.141 2.458 5.271 1.00 0.00 N ATOM 624 CA ALA A 42 46.314 2.702 4.453 1.00 0.00 C ATOM 625 C ALA A 42 45.894 3.054 3.040 1.00 0.00 C ATOM 626 O ALA A 42 46.549 3.849 2.364 1.00 0.00 O ATOM 627 CB ALA A 42 47.240 1.497 4.464 1.00 0.00 C ATOM 0 H ALA A 42 44.759 1.516 5.183 1.00 0.00 H new ATOM 0 HA ALA A 42 46.865 3.545 4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.113 1.703 3.844 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.561 1.294 5.486 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.712 0.629 4.070 1.00 0.00 H new ATOM 633 N ALA A 43 44.788 2.472 2.601 1.00 0.00 N ATOM 634 CA ALA A 43 44.277 2.752 1.265 1.00 0.00 C ATOM 635 C ALA A 43 44.128 4.253 1.081 1.00 0.00 C ATOM 636 O ALA A 43 44.372 4.787 -0.001 1.00 0.00 O ATOM 637 CB ALA A 43 42.946 2.055 1.028 1.00 0.00 C ATOM 0 H ALA A 43 44.232 1.810 3.142 1.00 0.00 H new ATOM 0 HA ALA A 43 44.988 2.367 0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 43 42.590 2.283 0.023 1.00 0.00 H new ATOM 0 HB2 ALA A 43 43.076 0.978 1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 43 42.217 2.405 1.759 1.00 0.00 H new ATOM 643 N LEU A 44 43.742 4.930 2.159 1.00 0.00 N ATOM 644 CA LEU A 44 43.578 6.374 2.134 1.00 0.00 C ATOM 645 C LEU A 44 44.867 7.033 1.658 1.00 0.00 C ATOM 646 O LEU A 44 44.904 7.684 0.613 1.00 0.00 O ATOM 647 CB LEU A 44 43.205 6.892 3.525 1.00 0.00 C ATOM 648 CG LEU A 44 41.715 6.810 3.864 1.00 0.00 C ATOM 649 CD1 LEU A 44 41.216 5.377 3.747 1.00 0.00 C ATOM 650 CD2 LEU A 44 41.453 7.354 5.260 1.00 0.00 C ATOM 0 H LEU A 44 43.538 4.498 3.060 1.00 0.00 H new ATOM 0 HA LEU A 44 42.773 6.625 1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.764 6.326 4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.525 7.931 3.608 1.00 0.00 H new ATOM 0 HG LEU A 44 41.168 7.423 3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 44 40.155 5.340 3.992 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.366 5.022 2.727 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.770 4.741 4.438 1.00 0.00 H new ATOM 0 HD21 LEU A 44 40.388 7.287 5.483 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.014 6.769 5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.769 8.396 5.310 1.00 0.00 H new ATOM 662 N ASP A 45 45.916 6.862 2.454 1.00 0.00 N ATOM 663 CA ASP A 45 47.222 7.436 2.156 1.00 0.00 C ATOM 664 C ASP A 45 47.509 7.468 0.647 1.00 0.00 C ATOM 665 O ASP A 45 48.267 8.311 0.169 1.00 0.00 O ATOM 666 CB ASP A 45 48.312 6.630 2.865 1.00 0.00 C ATOM 667 CG ASP A 45 49.705 7.016 2.409 1.00 0.00 C ATOM 668 OD1 ASP A 45 50.145 6.513 1.353 1.00 0.00 O ATOM 669 OD2 ASP A 45 50.357 7.822 3.105 1.00 0.00 O ATOM 0 H ASP A 45 45.886 6.324 3.320 1.00 0.00 H new ATOM 0 HA ASP A 45 47.218 8.465 2.515 1.00 0.00 H new ATOM 0 HB2 ASP A 45 48.230 6.781 3.941 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.153 5.568 2.680 1.00 0.00 H new ATOM 674 N THR A 46 46.939 6.516 -0.087 1.00 0.00 N ATOM 675 CA THR A 46 47.176 6.406 -1.532 1.00 0.00 C ATOM 676 C THR A 46 46.076 7.024 -2.422 1.00 0.00 C ATOM 677 O THR A 46 46.379 7.545 -3.496 1.00 0.00 O ATOM 678 CB THR A 46 47.369 4.938 -1.910 1.00 0.00 C ATOM 679 OG1 THR A 46 46.203 4.189 -1.624 1.00 0.00 O ATOM 680 CG2 THR A 46 48.526 4.283 -1.186 1.00 0.00 C ATOM 0 H THR A 46 46.309 5.808 0.291 1.00 0.00 H new ATOM 0 HA THR A 46 48.076 6.990 -1.725 1.00 0.00 H new ATOM 0 HB THR A 46 47.583 4.940 -2.979 1.00 0.00 H new ATOM 0 HG1 THR A 46 45.567 4.749 -1.132 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.609 3.242 -1.499 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.450 4.809 -1.426 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.353 4.326 -0.111 1.00 0.00 H new ATOM 688 N ILE A 47 44.809 6.917 -2.019 1.00 0.00 N ATOM 689 CA ILE A 47 43.703 7.422 -2.854 1.00 0.00 C ATOM 690 C ILE A 47 43.788 8.926 -3.093 1.00 0.00 C ATOM 691 O ILE A 47 43.562 9.394 -4.208 1.00 0.00 O ATOM 692 CB ILE A 47 42.323 7.121 -2.236 1.00 0.00 C ATOM 693 CG1 ILE A 47 42.420 7.112 -0.715 1.00 0.00 C ATOM 694 CG2 ILE A 47 41.768 5.799 -2.750 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.088 7.284 -0.018 1.00 0.00 C ATOM 0 H ILE A 47 44.520 6.494 -1.137 1.00 0.00 H new ATOM 0 HA ILE A 47 43.808 6.897 -3.803 1.00 0.00 H new ATOM 0 HB ILE A 47 41.633 7.909 -2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.869 6.172 -0.394 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.091 7.910 -0.398 1.00 0.00 H new ATOM 0 HG21 ILE A 47 40.794 5.613 -2.297 1.00 0.00 H new ATOM 0 HG22 ILE A 47 41.661 5.846 -3.834 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.451 4.991 -2.487 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.237 7.267 1.062 1.00 0.00 H new ATOM 0 HD12 ILE A 47 40.646 8.237 -0.308 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.420 6.472 -0.304 1.00 0.00 H new ATOM 707 N GLN A 48 44.110 9.680 -2.056 1.00 0.00 N ATOM 708 CA GLN A 48 44.218 11.129 -2.178 1.00 0.00 C ATOM 709 C GLN A 48 45.066 11.687 -1.053 1.00 0.00 C ATOM 710 O GLN A 48 46.012 12.441 -1.284 1.00 0.00 O ATOM 711 CB GLN A 48 42.834 11.778 -2.160 1.00 0.00 C ATOM 712 CG GLN A 48 42.001 11.470 -3.392 1.00 0.00 C ATOM 713 CD GLN A 48 41.117 10.253 -3.207 1.00 0.00 C ATOM 714 OE1 GLN A 48 40.877 9.812 -2.083 1.00 0.00 O ATOM 715 NE2 GLN A 48 40.628 9.703 -4.312 1.00 0.00 N ATOM 0 H GLN A 48 44.301 9.317 -1.122 1.00 0.00 H new ATOM 0 HA GLN A 48 44.695 11.358 -3.131 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.296 11.441 -1.274 1.00 0.00 H new ATOM 0 HB3 GLN A 48 42.950 12.858 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 48 41.380 12.333 -3.631 1.00 0.00 H new ATOM 0 HG3 GLN A 48 42.663 11.308 -4.243 1.00 0.00 H new ATOM 0 HE21 GLN A 48 40.853 10.102 -5.223 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.027 8.881 -4.250 1.00 0.00 H new ATOM 724 N TYR A 49 44.735 11.293 0.167 1.00 0.00 N ATOM 725 CA TYR A 49 45.481 11.734 1.327 1.00 0.00 C ATOM 726 C TYR A 49 46.876 11.135 1.281 1.00 0.00 C ATOM 727 O TYR A 49 47.029 9.922 1.281 1.00 0.00 O ATOM 728 CB TYR A 49 44.770 11.309 2.614 1.00 0.00 C ATOM 729 CG TYR A 49 43.461 12.028 2.850 1.00 0.00 C ATOM 730 CD1 TYR A 49 42.341 11.742 2.079 1.00 0.00 C ATOM 731 CD2 TYR A 49 43.345 12.991 3.843 1.00 0.00 C ATOM 732 CE1 TYR A 49 41.143 12.396 2.291 1.00 0.00 C ATOM 733 CE2 TYR A 49 42.150 13.650 4.064 1.00 0.00 C ATOM 734 CZ TYR A 49 41.051 13.349 3.285 1.00 0.00 C ATOM 735 OH TYR A 49 39.860 14.004 3.500 1.00 0.00 O ATOM 0 H TYR A 49 43.955 10.670 0.376 1.00 0.00 H new ATOM 0 HA TYR A 49 45.549 12.822 1.316 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.584 10.236 2.578 1.00 0.00 H new ATOM 0 HB3 TYR A 49 45.432 11.490 3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 49 42.408 10.996 1.301 1.00 0.00 H new ATOM 0 HD2 TYR A 49 44.203 13.230 4.454 1.00 0.00 H new ATOM 0 HE1 TYR A 49 40.282 12.163 1.682 1.00 0.00 H new ATOM 0 HE2 TYR A 49 42.077 14.396 4.842 1.00 0.00 H new ATOM 0 HH TYR A 49 39.966 14.642 4.236 1.00 0.00 H new