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= 1.05 K(o=1.1,f=0.38) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -81:sc= -3.94! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -7.02! C(o=-7!,f=-10!) USER MOD Single : A 17 MET CE :methyl 151:sc= -5.49! (180deg=-8.16!) USER MOD Single : A 19 SER OG : rot -36:sc= 0.57 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -39:sc= 0.365 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 74:sc= 0.136 USER MOD Single : A 36 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.224) USER MOD Single : A 37 ASN : amide:sc= -5.31! C(o=-5.3!,f=-7.3!) USER MOD Single : A 46 THR OG1 : rot 113:sc= 0.775 USER MOD Single : A 48 GLN : amide:sc= -2.57! K(o=-2.6!,f=-1.5) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 29.368 -6.152 4.583 1.00 0.00 N ATOM 75 CA ASP A 7 29.948 -6.729 5.783 1.00 0.00 C ATOM 76 C ASP A 7 31.067 -5.837 6.309 1.00 0.00 C ATOM 77 O ASP A 7 31.700 -5.108 5.544 1.00 0.00 O ATOM 78 CB ASP A 7 30.481 -8.135 5.476 1.00 0.00 C ATOM 79 CG ASP A 7 31.551 -8.588 6.449 1.00 0.00 C ATOM 80 OD1 ASP A 7 32.687 -8.080 6.361 1.00 0.00 O ATOM 81 OD2 ASP A 7 31.254 -9.452 7.300 1.00 0.00 O ATOM 0 HA ASP A 7 29.179 -6.804 6.552 1.00 0.00 H new ATOM 0 HB2 ASP A 7 29.654 -8.844 5.498 1.00 0.00 H new ATOM 0 HB3 ASP A 7 30.887 -8.151 4.465 1.00 0.00 H new ATOM 86 N PRO A 8 31.330 -5.882 7.625 1.00 0.00 N ATOM 87 CA PRO A 8 32.385 -5.074 8.266 1.00 0.00 C ATOM 88 C PRO A 8 33.763 -5.187 7.591 1.00 0.00 C ATOM 89 O PRO A 8 34.718 -4.539 8.017 1.00 0.00 O ATOM 90 CB PRO A 8 32.442 -5.642 9.686 1.00 0.00 C ATOM 91 CG PRO A 8 31.081 -6.194 9.927 1.00 0.00 C ATOM 92 CD PRO A 8 30.609 -6.723 8.601 1.00 0.00 C ATOM 0 HA PRO A 8 32.152 -4.011 8.207 1.00 0.00 H new ATOM 0 HB2 PRO A 8 33.204 -6.416 9.772 1.00 0.00 H new ATOM 0 HB3 PRO A 8 32.690 -4.868 10.412 1.00 0.00 H new ATOM 0 HG2 PRO A 8 31.108 -6.985 10.676 1.00 0.00 H new ATOM 0 HG3 PRO A 8 30.408 -5.423 10.302 1.00 0.00 H new ATOM 0 HD2 PRO A 8 30.852 -7.779 8.479 1.00 0.00 H new ATOM 0 HD3 PRO A 8 29.528 -6.630 8.492 1.00 0.00 H new ATOM 100 N ARG A 9 33.862 -5.993 6.536 1.00 0.00 N ATOM 101 CA ARG A 9 35.114 -6.161 5.813 1.00 0.00 C ATOM 102 C ARG A 9 35.209 -5.168 4.655 1.00 0.00 C ATOM 103 O ARG A 9 36.137 -4.364 4.592 1.00 0.00 O ATOM 104 CB ARG A 9 35.232 -7.592 5.287 1.00 0.00 C ATOM 105 CG ARG A 9 35.679 -8.592 6.341 1.00 0.00 C ATOM 106 CD ARG A 9 36.635 -9.623 5.761 1.00 0.00 C ATOM 107 NE ARG A 9 36.051 -10.961 5.749 1.00 0.00 N ATOM 108 CZ ARG A 9 36.147 -11.817 6.761 1.00 0.00 C ATOM 109 NH1 ARG A 9 36.803 -11.480 7.863 1.00 0.00 N ATOM 110 NH2 ARG A 9 35.583 -13.013 6.672 1.00 0.00 N ATOM 0 H ARG A 9 33.086 -6.540 6.164 1.00 0.00 H new ATOM 0 HA ARG A 9 35.936 -5.966 6.502 1.00 0.00 H new ATOM 0 HB2 ARG A 9 34.267 -7.904 4.888 1.00 0.00 H new ATOM 0 HB3 ARG A 9 35.940 -7.609 4.459 1.00 0.00 H new ATOM 0 HG2 ARG A 9 36.165 -8.064 7.162 1.00 0.00 H new ATOM 0 HG3 ARG A 9 34.808 -9.096 6.758 1.00 0.00 H new ATOM 0 HD2 ARG A 9 36.906 -9.336 4.745 1.00 0.00 H new ATOM 0 HD3 ARG A 9 37.555 -9.634 6.345 1.00 0.00 H new ATOM 0 HE ARG A 9 35.540 -11.256 4.917 1.00 0.00 H new ATOM 0 HH11 ARG A 9 37.237 -10.560 7.937 1.00 0.00 H new ATOM 0 HH12 ARG A 9 36.874 -12.141 8.637 1.00 0.00 H new ATOM 0 HH21 ARG A 9 35.076 -13.276 5.827 1.00 0.00 H new ATOM 0 HH22 ARG A 9 35.656 -13.670 7.448 1.00 0.00 H new ATOM 124 N LEU A 10 34.233 -5.221 3.749 1.00 0.00 N ATOM 125 CA LEU A 10 34.195 -4.319 2.605 1.00 0.00 C ATOM 126 C LEU A 10 33.203 -3.176 2.834 1.00 0.00 C ATOM 127 O LEU A 10 33.201 -2.185 2.112 1.00 0.00 O ATOM 128 CB LEU A 10 33.878 -5.099 1.325 1.00 0.00 C ATOM 129 CG LEU A 10 34.963 -6.105 0.910 1.00 0.00 C ATOM 130 CD1 LEU A 10 34.994 -6.295 -0.596 1.00 0.00 C ATOM 131 CD2 LEU A 10 36.329 -5.654 1.404 1.00 0.00 C ATOM 0 H LEU A 10 33.457 -5.882 3.788 1.00 0.00 H new ATOM 0 HA LEU A 10 35.179 -3.866 2.487 1.00 0.00 H new ATOM 0 HB2 LEU A 10 32.938 -5.633 1.463 1.00 0.00 H new ATOM 0 HB3 LEU A 10 33.726 -4.391 0.511 1.00 0.00 H new ATOM 0 HG LEU A 10 34.717 -7.062 1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 10 35.772 -7.012 -0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 10 34.028 -6.668 -0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 10 35.204 -5.341 -1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 10 37.084 -6.380 1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 10 36.568 -4.681 0.975 1.00 0.00 H new ATOM 0 HD23 LEU A 10 36.316 -5.578 2.491 1.00 0.00 H new ATOM 143 N ILE A 11 32.393 -3.295 3.879 1.00 0.00 N ATOM 144 CA ILE A 11 31.451 -2.231 4.210 1.00 0.00 C ATOM 145 C ILE A 11 32.200 -1.142 4.951 1.00 0.00 C ATOM 146 O ILE A 11 31.921 0.050 4.815 1.00 0.00 O ATOM 147 CB ILE A 11 30.269 -2.715 5.072 1.00 0.00 C ATOM 148 CG1 ILE A 11 29.100 -1.740 4.924 1.00 0.00 C ATOM 149 CG2 ILE A 11 30.680 -2.841 6.534 1.00 0.00 C ATOM 150 CD1 ILE A 11 28.017 -1.919 5.966 1.00 0.00 C ATOM 0 H ILE A 11 32.368 -4.102 4.502 1.00 0.00 H new ATOM 0 HA ILE A 11 31.027 -1.862 3.276 1.00 0.00 H new ATOM 0 HB ILE A 11 29.960 -3.702 4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 11 29.481 -0.720 4.981 1.00 0.00 H new ATOM 0 HG13 ILE A 11 28.661 -1.861 3.934 1.00 0.00 H new ATOM 0 HG21 ILE A 11 29.829 -3.184 7.123 1.00 0.00 H new ATOM 0 HG22 ILE A 11 31.495 -3.559 6.622 1.00 0.00 H new ATOM 0 HG23 ILE A 11 31.010 -1.870 6.904 1.00 0.00 H new ATOM 0 HD11 ILE A 11 27.223 -1.192 5.795 1.00 0.00 H new ATOM 0 HD12 ILE A 11 27.607 -2.927 5.896 1.00 0.00 H new ATOM 0 HD13 ILE A 11 28.439 -1.768 6.959 1.00 0.00 H new ATOM 162 N GLU A 12 33.181 -1.591 5.712 1.00 0.00 N ATOM 163 CA GLU A 12 34.035 -0.699 6.473 1.00 0.00 C ATOM 164 C GLU A 12 35.150 -0.183 5.575 1.00 0.00 C ATOM 165 O GLU A 12 35.284 1.019 5.362 1.00 0.00 O ATOM 166 CB GLU A 12 34.626 -1.423 7.685 1.00 0.00 C ATOM 167 CG GLU A 12 35.417 -0.513 8.613 1.00 0.00 C ATOM 168 CD GLU A 12 34.531 0.268 9.562 1.00 0.00 C ATOM 169 OE1 GLU A 12 33.326 -0.050 9.650 1.00 0.00 O ATOM 170 OE2 GLU A 12 35.042 1.200 10.220 1.00 0.00 O ATOM 0 H GLU A 12 33.407 -2.580 5.820 1.00 0.00 H new ATOM 0 HA GLU A 12 33.441 0.140 6.835 1.00 0.00 H new ATOM 0 HB2 GLU A 12 33.818 -1.889 8.249 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.276 -2.226 7.337 1.00 0.00 H new ATOM 0 HG2 GLU A 12 36.121 -1.113 9.190 1.00 0.00 H new ATOM 0 HG3 GLU A 12 36.006 0.184 8.017 1.00 0.00 H new ATOM 177 N SER A 13 35.962 -1.108 5.074 1.00 0.00 N ATOM 178 CA SER A 13 37.092 -0.768 4.216 1.00 0.00 C ATOM 179 C SER A 13 36.685 -0.416 2.785 1.00 0.00 C ATOM 180 O SER A 13 37.128 0.595 2.247 1.00 0.00 O ATOM 181 CB SER A 13 38.073 -1.932 4.172 1.00 0.00 C ATOM 182 OG SER A 13 37.762 -2.809 3.104 1.00 0.00 O ATOM 0 H SER A 13 35.857 -2.107 5.249 1.00 0.00 H new ATOM 0 HA SER A 13 37.551 0.119 4.652 1.00 0.00 H new ATOM 0 HB2 SER A 13 39.089 -1.554 4.055 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.042 -2.476 5.116 1.00 0.00 H new ATOM 0 HG SER A 13 37.031 -3.404 3.372 1.00 0.00 H new ATOM 188 N LEU A 14 35.863 -1.248 2.151 1.00 0.00 N ATOM 189 CA LEU A 14 35.465 -0.972 0.776 1.00 0.00 C ATOM 190 C LEU A 14 34.563 0.244 0.719 1.00 0.00 C ATOM 191 O LEU A 14 34.937 1.272 0.155 1.00 0.00 O ATOM 192 CB LEU A 14 34.779 -2.178 0.140 1.00 0.00 C ATOM 193 CG LEU A 14 35.230 -2.489 -1.285 1.00 0.00 C ATOM 194 CD1 LEU A 14 36.605 -3.138 -1.279 1.00 0.00 C ATOM 195 CD2 LEU A 14 34.213 -3.382 -1.979 1.00 0.00 C ATOM 0 H LEU A 14 35.469 -2.097 2.555 1.00 0.00 H new ATOM 0 HA LEU A 14 36.369 -0.765 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 14 34.961 -3.053 0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.702 -2.007 0.137 1.00 0.00 H new ATOM 0 HG LEU A 14 35.299 -1.554 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 14 36.910 -3.353 -2.303 1.00 0.00 H new ATOM 0 HD12 LEU A 14 37.325 -2.461 -0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 14 36.567 -4.067 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 14 34.548 -3.595 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.112 -4.316 -1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.248 -2.876 -2.014 1.00 0.00 H new ATOM 207 N SER A 15 33.378 0.136 1.312 1.00 0.00 N ATOM 208 CA SER A 15 32.445 1.254 1.327 1.00 0.00 C ATOM 209 C SER A 15 33.209 2.557 1.521 1.00 0.00 C ATOM 210 O SER A 15 33.282 3.390 0.617 1.00 0.00 O ATOM 211 CB SER A 15 31.415 1.074 2.442 1.00 0.00 C ATOM 212 OG SER A 15 30.124 1.470 2.013 1.00 0.00 O ATOM 0 H SER A 15 33.045 -0.705 1.783 1.00 0.00 H new ATOM 0 HA SER A 15 31.917 1.288 0.374 1.00 0.00 H new ATOM 0 HB2 SER A 15 31.393 0.030 2.756 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.709 1.662 3.311 1.00 0.00 H new ATOM 0 HG SER A 15 29.483 1.343 2.744 1.00 0.00 H new ATOM 218 N GLN A 16 33.793 2.720 2.704 1.00 0.00 N ATOM 219 CA GLN A 16 34.569 3.913 3.010 1.00 0.00 C ATOM 220 C GLN A 16 35.424 4.301 1.808 1.00 0.00 C ATOM 221 O GLN A 16 35.631 5.479 1.530 1.00 0.00 O ATOM 222 CB GLN A 16 35.452 3.664 4.237 1.00 0.00 C ATOM 223 CG GLN A 16 36.662 4.582 4.337 1.00 0.00 C ATOM 224 CD GLN A 16 36.368 6.005 3.910 1.00 0.00 C ATOM 225 OE1 GLN A 16 35.383 6.606 4.341 1.00 0.00 O ATOM 226 NE2 GLN A 16 37.225 6.548 3.053 1.00 0.00 N ATOM 0 H GLN A 16 33.743 2.042 3.464 1.00 0.00 H new ATOM 0 HA GLN A 16 33.888 4.734 3.233 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.846 3.782 5.135 1.00 0.00 H new ATOM 0 HB3 GLN A 16 35.796 2.630 4.218 1.00 0.00 H new ATOM 0 HG2 GLN A 16 37.023 4.585 5.365 1.00 0.00 H new ATOM 0 HG3 GLN A 16 37.465 4.182 3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 16 38.027 6.010 2.724 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.081 7.503 2.724 1.00 0.00 H new ATOM 235 N MET A 17 35.912 3.296 1.088 1.00 0.00 N ATOM 236 CA MET A 17 36.732 3.538 -0.088 1.00 0.00 C ATOM 237 C MET A 17 35.883 4.057 -1.244 1.00 0.00 C ATOM 238 O MET A 17 36.309 4.940 -1.985 1.00 0.00 O ATOM 239 CB MET A 17 37.464 2.261 -0.502 1.00 0.00 C ATOM 240 CG MET A 17 38.801 2.520 -1.175 1.00 0.00 C ATOM 241 SD MET A 17 39.855 3.625 -0.218 1.00 0.00 S ATOM 242 CE MET A 17 40.425 4.737 -1.500 1.00 0.00 C ATOM 0 H MET A 17 35.753 2.311 1.299 1.00 0.00 H new ATOM 0 HA MET A 17 37.470 4.299 0.165 1.00 0.00 H new ATOM 0 HB2 MET A 17 37.624 1.641 0.380 1.00 0.00 H new ATOM 0 HB3 MET A 17 36.829 1.691 -1.181 1.00 0.00 H new ATOM 0 HG2 MET A 17 39.317 1.572 -1.326 1.00 0.00 H new ATOM 0 HG3 MET A 17 38.630 2.951 -2.161 1.00 0.00 H new ATOM 0 HE1 MET A 17 40.632 5.716 -1.067 1.00 0.00 H new ATOM 0 HE2 MET A 17 41.335 4.339 -1.948 1.00 0.00 H new ATOM 0 HE3 MET A 17 39.656 4.834 -2.266 1.00 0.00 H new ATOM 252 N LEU A 18 34.670 3.522 -1.379 1.00 0.00 N ATOM 253 CA LEU A 18 33.758 3.955 -2.435 1.00 0.00 C ATOM 254 C LEU A 18 32.761 4.979 -1.897 1.00 0.00 C ATOM 255 O LEU A 18 32.810 6.159 -2.248 1.00 0.00 O ATOM 256 CB LEU A 18 33.013 2.754 -3.017 1.00 0.00 C ATOM 257 CG LEU A 18 31.790 3.099 -3.869 1.00 0.00 C ATOM 258 CD1 LEU A 18 32.221 3.701 -5.197 1.00 0.00 C ATOM 259 CD2 LEU A 18 30.934 1.861 -4.093 1.00 0.00 C ATOM 0 H LEU A 18 34.298 2.791 -0.773 1.00 0.00 H new ATOM 0 HA LEU A 18 34.345 4.423 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.708 2.175 -3.625 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.695 2.111 -2.196 1.00 0.00 H new ATOM 0 HG LEU A 18 31.192 3.838 -3.336 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.339 3.941 -5.791 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.794 4.610 -5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.839 2.984 -5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.068 2.123 -4.701 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.522 1.100 -4.607 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.598 1.472 -3.132 1.00 0.00 H new ATOM 271 N SER A 19 31.838 4.505 -1.057 1.00 0.00 N ATOM 272 CA SER A 19 30.785 5.341 -0.464 1.00 0.00 C ATOM 273 C SER A 19 31.304 6.629 0.194 1.00 0.00 C ATOM 274 O SER A 19 30.509 7.453 0.646 1.00 0.00 O ATOM 275 CB SER A 19 30.002 4.528 0.564 1.00 0.00 C ATOM 276 OG SER A 19 28.852 5.231 1.003 1.00 0.00 O ATOM 0 H SER A 19 31.797 3.528 -0.766 1.00 0.00 H new ATOM 0 HA SER A 19 30.145 5.652 -1.289 1.00 0.00 H new ATOM 0 HB2 SER A 19 29.704 3.574 0.128 1.00 0.00 H new ATOM 0 HB3 SER A 19 30.642 4.302 1.417 1.00 0.00 H new ATOM 0 HG SER A 19 29.054 6.189 1.054 1.00 0.00 H new ATOM 282 N MET A 20 32.617 6.829 0.218 1.00 0.00 N ATOM 283 CA MET A 20 33.180 8.042 0.784 1.00 0.00 C ATOM 284 C MET A 20 33.493 9.016 -0.343 1.00 0.00 C ATOM 285 O MET A 20 33.492 10.232 -0.156 1.00 0.00 O ATOM 286 CB MET A 20 34.439 7.735 1.594 1.00 0.00 C ATOM 287 CG MET A 20 34.893 8.899 2.458 1.00 0.00 C ATOM 288 SD MET A 20 33.539 9.660 3.370 1.00 0.00 S ATOM 289 CE MET A 20 34.383 11.045 4.130 1.00 0.00 C ATOM 0 H MET A 20 33.305 6.170 -0.146 1.00 0.00 H new ATOM 0 HA MET A 20 32.454 8.490 1.463 1.00 0.00 H new ATOM 0 HB2 MET A 20 34.252 6.870 2.230 1.00 0.00 H new ATOM 0 HB3 MET A 20 35.244 7.461 0.912 1.00 0.00 H new ATOM 0 HG2 MET A 20 35.649 8.550 3.162 1.00 0.00 H new ATOM 0 HG3 MET A 20 35.368 9.650 1.827 1.00 0.00 H new ATOM 0 HE1 MET A 20 33.676 11.617 4.731 1.00 0.00 H new ATOM 0 HE2 MET A 20 35.186 10.676 4.768 1.00 0.00 H new ATOM 0 HE3 MET A 20 34.801 11.686 3.354 1.00 0.00 H new ATOM 299 N GLY A 21 33.756 8.455 -1.520 1.00 0.00 N ATOM 300 CA GLY A 21 34.065 9.257 -2.684 1.00 0.00 C ATOM 301 C GLY A 21 35.485 9.053 -3.168 1.00 0.00 C ATOM 302 O GLY A 21 36.099 9.974 -3.709 1.00 0.00 O ATOM 0 H GLY A 21 33.760 7.449 -1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.371 9.008 -3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 21 33.913 10.310 -2.447 1.00 0.00 H new ATOM 306 N PHE A 22 36.016 7.846 -2.975 1.00 0.00 N ATOM 307 CA PHE A 22 37.367 7.538 -3.397 1.00 0.00 C ATOM 308 C PHE A 22 37.412 6.167 -4.053 1.00 0.00 C ATOM 309 O PHE A 22 36.382 5.516 -4.223 1.00 0.00 O ATOM 310 CB PHE A 22 38.308 7.574 -2.194 1.00 0.00 C ATOM 311 CG PHE A 22 38.630 8.963 -1.736 1.00 0.00 C ATOM 312 CD1 PHE A 22 37.643 9.778 -1.209 1.00 0.00 C ATOM 313 CD2 PHE A 22 39.919 9.455 -1.836 1.00 0.00 C ATOM 314 CE1 PHE A 22 37.936 11.061 -0.788 1.00 0.00 C ATOM 315 CE2 PHE A 22 40.218 10.735 -1.418 1.00 0.00 C ATOM 316 CZ PHE A 22 39.228 11.540 -0.894 1.00 0.00 C ATOM 0 H PHE A 22 35.525 7.071 -2.529 1.00 0.00 H new ATOM 0 HA PHE A 22 37.689 8.284 -4.123 1.00 0.00 H new ATOM 0 HB2 PHE A 22 37.855 7.023 -1.370 1.00 0.00 H new ATOM 0 HB3 PHE A 22 39.234 7.059 -2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 22 36.632 9.407 -1.126 1.00 0.00 H new ATOM 0 HD2 PHE A 22 40.699 8.831 -2.246 1.00 0.00 H new ATOM 0 HE1 PHE A 22 37.158 11.687 -0.377 1.00 0.00 H new ATOM 0 HE2 PHE A 22 41.228 11.107 -1.501 1.00 0.00 H new ATOM 0 HZ PHE A 22 39.462 12.542 -0.567 1.00 0.00 H new ATOM 326 N SER A 23 38.603 5.740 -4.435 1.00 0.00 N ATOM 327 CA SER A 23 38.736 4.449 -5.083 1.00 0.00 C ATOM 328 C SER A 23 40.167 3.908 -5.027 1.00 0.00 C ATOM 329 O SER A 23 40.899 4.145 -4.066 1.00 0.00 O ATOM 330 CB SER A 23 38.260 4.564 -6.533 1.00 0.00 C ATOM 331 OG SER A 23 36.997 5.201 -6.607 1.00 0.00 O ATOM 0 H SER A 23 39.474 6.256 -4.311 1.00 0.00 H new ATOM 0 HA SER A 23 38.115 3.735 -4.541 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.989 5.128 -7.115 1.00 0.00 H new ATOM 0 HB3 SER A 23 38.196 3.571 -6.978 1.00 0.00 H new ATOM 0 HG SER A 23 36.432 4.893 -5.868 1.00 0.00 H new ATOM 337 N ASP A 24 40.552 3.183 -6.077 1.00 0.00 N ATOM 338 CA ASP A 24 41.887 2.606 -6.180 1.00 0.00 C ATOM 339 C ASP A 24 42.644 3.264 -7.324 1.00 0.00 C ATOM 340 O ASP A 24 42.151 3.306 -8.451 1.00 0.00 O ATOM 341 CB ASP A 24 41.807 1.093 -6.412 1.00 0.00 C ATOM 342 CG ASP A 24 40.379 0.590 -6.534 1.00 0.00 C ATOM 343 OD1 ASP A 24 39.533 1.002 -5.712 1.00 0.00 O ATOM 344 OD2 ASP A 24 40.109 -0.216 -7.449 1.00 0.00 O ATOM 0 H ASP A 24 39.949 2.981 -6.875 1.00 0.00 H new ATOM 0 HA ASP A 24 42.416 2.785 -5.244 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.355 0.840 -7.320 1.00 0.00 H new ATOM 0 HB3 ASP A 24 42.300 0.577 -5.588 1.00 0.00 H new ATOM 349 N GLU A 25 43.830 3.791 -7.032 1.00 0.00 N ATOM 350 CA GLU A 25 44.625 4.459 -8.061 1.00 0.00 C ATOM 351 C GLU A 25 44.468 3.759 -9.399 1.00 0.00 C ATOM 352 O GLU A 25 44.286 4.397 -10.436 1.00 0.00 O ATOM 353 CB GLU A 25 46.104 4.518 -7.677 1.00 0.00 C ATOM 354 CG GLU A 25 46.934 5.381 -8.613 1.00 0.00 C ATOM 355 CD GLU A 25 48.401 5.419 -8.229 1.00 0.00 C ATOM 356 OE1 GLU A 25 49.000 4.335 -8.064 1.00 0.00 O ATOM 357 OE2 GLU A 25 48.951 6.531 -8.095 1.00 0.00 O ATOM 0 H GLU A 25 44.258 3.770 -6.106 1.00 0.00 H new ATOM 0 HA GLU A 25 44.253 5.480 -8.147 1.00 0.00 H new ATOM 0 HB2 GLU A 25 46.194 4.905 -6.662 1.00 0.00 H new ATOM 0 HB3 GLU A 25 46.511 3.507 -7.670 1.00 0.00 H new ATOM 0 HG2 GLU A 25 46.839 5.001 -9.630 1.00 0.00 H new ATOM 0 HG3 GLU A 25 46.536 6.396 -8.613 1.00 0.00 H new ATOM 364 N GLY A 26 44.536 2.442 -9.360 1.00 0.00 N ATOM 365 CA GLY A 26 44.398 1.649 -10.567 1.00 0.00 C ATOM 366 C GLY A 26 43.731 0.310 -10.313 1.00 0.00 C ATOM 367 O GLY A 26 42.780 -0.056 -11.003 1.00 0.00 O ATOM 0 H GLY A 26 44.685 1.900 -8.509 1.00 0.00 H new ATOM 0 HA2 GLY A 26 43.815 2.208 -11.300 1.00 0.00 H new ATOM 0 HA3 GLY A 26 45.383 1.483 -11.003 1.00 0.00 H new ATOM 371 N GLY A 27 44.237 -0.426 -9.329 1.00 0.00 N ATOM 372 CA GLY A 27 43.679 -1.729 -9.009 1.00 0.00 C ATOM 373 C GLY A 27 44.431 -2.400 -7.881 1.00 0.00 C ATOM 374 O GLY A 27 44.656 -3.611 -7.897 1.00 0.00 O ATOM 0 H GLY A 27 45.025 -0.144 -8.746 1.00 0.00 H new ATOM 0 HA2 GLY A 27 42.631 -1.617 -8.731 1.00 0.00 H new ATOM 0 HA3 GLY A 27 43.708 -2.364 -9.894 1.00 0.00 H new ATOM 378 N TRP A 28 44.799 -1.601 -6.892 1.00 0.00 N ATOM 379 CA TRP A 28 45.510 -2.109 -5.731 1.00 0.00 C ATOM 380 C TRP A 28 44.555 -2.346 -4.571 1.00 0.00 C ATOM 381 O TRP A 28 44.747 -3.265 -3.791 1.00 0.00 O ATOM 382 CB TRP A 28 46.643 -1.171 -5.309 1.00 0.00 C ATOM 383 CG TRP A 28 46.202 0.237 -5.090 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.497 1.314 -5.870 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.389 0.727 -4.021 1.00 0.00 C ATOM 386 NE1 TRP A 28 45.911 2.438 -5.353 1.00 0.00 N ATOM 387 CE2 TRP A 28 45.225 2.103 -4.222 1.00 0.00 C ATOM 388 CE3 TRP A 28 44.780 0.135 -2.916 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.478 2.897 -3.363 1.00 0.00 C ATOM 390 CZ3 TRP A 28 44.037 0.923 -2.061 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.890 2.293 -2.291 1.00 0.00 C ATOM 0 H TRP A 28 44.617 -0.598 -6.871 1.00 0.00 H new ATOM 0 HA TRP A 28 45.955 -3.063 -6.014 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.093 -1.549 -4.391 1.00 0.00 H new ATOM 0 HB3 TRP A 28 47.419 -1.185 -6.074 1.00 0.00 H new ATOM 0 HD1 TRP A 28 47.103 1.285 -6.763 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.977 3.375 -5.750 1.00 0.00 H new ATOM 0 HE3 TRP A 28 44.888 -0.924 -2.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 44.366 3.957 -3.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.562 0.474 -1.201 1.00 0.00 H new ATOM 0 HH2 TRP A 28 43.300 2.885 -1.607 1.00 0.00 H new ATOM 402 N LEU A 29 43.534 -1.506 -4.445 1.00 0.00 N ATOM 403 CA LEU A 29 42.582 -1.651 -3.346 1.00 0.00 C ATOM 404 C LEU A 29 42.284 -3.125 -3.112 1.00 0.00 C ATOM 405 O LEU A 29 42.588 -3.665 -2.051 1.00 0.00 O ATOM 406 CB LEU A 29 41.301 -0.835 -3.598 1.00 0.00 C ATOM 407 CG LEU A 29 39.982 -1.498 -3.172 1.00 0.00 C ATOM 408 CD1 LEU A 29 39.258 -0.622 -2.165 1.00 0.00 C ATOM 409 CD2 LEU A 29 39.096 -1.759 -4.379 1.00 0.00 C ATOM 0 H LEU A 29 43.344 -0.729 -5.078 1.00 0.00 H new ATOM 0 HA LEU A 29 43.030 -1.247 -2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 29 41.392 0.116 -3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.243 -0.608 -4.663 1.00 0.00 H new ATOM 0 HG LEU A 29 40.212 -2.455 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 29 38.325 -1.102 -1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 29 39.887 -0.482 -1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.042 0.347 -2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 29 38.168 -2.229 -4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 29 38.871 -0.815 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 29 39.613 -2.420 -5.074 1.00 0.00 H new ATOM 421 N THR A 30 41.709 -3.783 -4.106 1.00 0.00 N ATOM 422 CA THR A 30 41.400 -5.199 -3.981 1.00 0.00 C ATOM 423 C THR A 30 42.633 -5.980 -3.527 1.00 0.00 C ATOM 424 O THR A 30 42.514 -7.032 -2.899 1.00 0.00 O ATOM 425 CB THR A 30 40.890 -5.750 -5.312 1.00 0.00 C ATOM 426 OG1 THR A 30 40.948 -7.166 -5.325 1.00 0.00 O ATOM 427 CG2 THR A 30 41.669 -5.246 -6.507 1.00 0.00 C ATOM 0 H THR A 30 41.449 -3.365 -4.999 1.00 0.00 H new ATOM 0 HA THR A 30 40.619 -5.315 -3.229 1.00 0.00 H new ATOM 0 HB THR A 30 39.862 -5.397 -5.395 1.00 0.00 H new ATOM 0 HG1 THR A 30 40.616 -7.499 -6.185 1.00 0.00 H new ATOM 0 HG21 THR A 30 41.255 -5.676 -7.419 1.00 0.00 H new ATOM 0 HG22 THR A 30 41.600 -4.159 -6.554 1.00 0.00 H new ATOM 0 HG23 THR A 30 42.714 -5.539 -6.410 1.00 0.00 H new ATOM 435 N ARG A 31 43.819 -5.463 -3.856 1.00 0.00 N ATOM 436 CA ARG A 31 45.072 -6.119 -3.486 1.00 0.00 C ATOM 437 C ARG A 31 45.661 -5.560 -2.183 1.00 0.00 C ATOM 438 O ARG A 31 45.722 -6.266 -1.177 1.00 0.00 O ATOM 439 CB ARG A 31 46.092 -5.983 -4.620 1.00 0.00 C ATOM 440 CG ARG A 31 45.459 -5.821 -5.994 1.00 0.00 C ATOM 441 CD ARG A 31 46.459 -6.096 -7.108 1.00 0.00 C ATOM 442 NE ARG A 31 45.804 -6.545 -8.334 1.00 0.00 N ATOM 443 CZ ARG A 31 46.328 -6.396 -9.547 1.00 0.00 C ATOM 444 NH1 ARG A 31 47.517 -5.827 -9.693 1.00 0.00 N ATOM 445 NH2 ARG A 31 45.664 -6.819 -10.614 1.00 0.00 N ATOM 0 H ARG A 31 43.936 -4.594 -4.377 1.00 0.00 H new ATOM 0 HA ARG A 31 44.847 -7.172 -3.317 1.00 0.00 H new ATOM 0 HB2 ARG A 31 46.732 -5.123 -4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 31 46.734 -6.864 -4.627 1.00 0.00 H new ATOM 0 HG2 ARG A 31 44.613 -6.502 -6.088 1.00 0.00 H new ATOM 0 HG3 ARG A 31 45.067 -4.809 -6.098 1.00 0.00 H new ATOM 0 HD2 ARG A 31 47.031 -5.191 -7.313 1.00 0.00 H new ATOM 0 HD3 ARG A 31 47.169 -6.854 -6.778 1.00 0.00 H new ATOM 0 HE ARG A 31 44.894 -6.998 -8.255 1.00 0.00 H new ATOM 0 HH11 ARG A 31 48.031 -5.503 -8.874 1.00 0.00 H new ATOM 0 HH12 ARG A 31 47.917 -5.714 -10.624 1.00 0.00 H new ATOM 0 HH21 ARG A 31 44.750 -7.259 -10.505 1.00 0.00 H new ATOM 0 HH22 ARG A 31 46.067 -6.704 -11.544 1.00 0.00 H new ATOM 459 N LEU A 32 46.102 -4.296 -2.204 1.00 0.00 N ATOM 460 CA LEU A 32 46.688 -3.676 -1.016 1.00 0.00 C ATOM 461 C LEU A 32 45.771 -3.856 0.190 1.00 0.00 C ATOM 462 O LEU A 32 46.162 -4.470 1.182 1.00 0.00 O ATOM 463 CB LEU A 32 47.024 -2.191 -1.288 1.00 0.00 C ATOM 464 CG LEU A 32 46.187 -1.120 -0.562 1.00 0.00 C ATOM 465 CD1 LEU A 32 46.237 -1.284 0.942 1.00 0.00 C ATOM 466 CD2 LEU A 32 46.691 0.266 -0.924 1.00 0.00 C ATOM 0 H LEU A 32 46.064 -3.690 -3.024 1.00 0.00 H new ATOM 0 HA LEU A 32 47.627 -4.177 -0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.070 -2.031 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.932 -2.018 -2.360 1.00 0.00 H new ATOM 0 HG LEU A 32 45.154 -1.244 -0.885 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.633 -0.508 1.413 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.845 -2.264 1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 32 47.269 -1.198 1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 32 46.094 1.017 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.735 0.363 -0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 32 46.607 0.414 -2.001 1.00 0.00 H new ATOM 478 N LEU A 33 44.545 -3.353 0.098 1.00 0.00 N ATOM 479 CA LEU A 33 43.593 -3.508 1.192 1.00 0.00 C ATOM 480 C LEU A 33 43.657 -4.949 1.691 1.00 0.00 C ATOM 481 O LEU A 33 44.055 -5.218 2.824 1.00 0.00 O ATOM 482 CB LEU A 33 42.173 -3.175 0.721 1.00 0.00 C ATOM 483 CG LEU A 33 41.382 -2.234 1.631 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.552 -0.793 1.177 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.910 -2.618 1.640 1.00 0.00 C ATOM 0 H LEU A 33 44.190 -2.842 -0.710 1.00 0.00 H new ATOM 0 HA LEU A 33 43.849 -2.822 1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 33 42.233 -2.727 -0.271 1.00 0.00 H new ATOM 0 HB3 LEU A 33 41.616 -4.106 0.617 1.00 0.00 H new ATOM 0 HG LEU A 33 41.769 -2.326 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.983 -0.135 1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.607 -0.521 1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.188 -0.688 0.155 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.361 -1.939 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.510 -2.552 0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 33 39.803 -3.639 2.006 1.00 0.00 H new ATOM 497 N GLN A 34 43.274 -5.865 0.809 1.00 0.00 N ATOM 498 CA GLN A 34 43.286 -7.296 1.096 1.00 0.00 C ATOM 499 C GLN A 34 44.448 -7.676 2.011 1.00 0.00 C ATOM 500 O GLN A 34 44.339 -8.599 2.818 1.00 0.00 O ATOM 501 CB GLN A 34 43.396 -8.067 -0.213 1.00 0.00 C ATOM 502 CG GLN A 34 42.079 -8.644 -0.702 1.00 0.00 C ATOM 503 CD GLN A 34 41.730 -9.955 -0.027 1.00 0.00 C ATOM 504 OE1 GLN A 34 42.197 -11.019 -0.432 1.00 0.00 O ATOM 505 NE2 GLN A 34 40.904 -9.884 1.010 1.00 0.00 N ATOM 0 H GLN A 34 42.945 -5.636 -0.129 1.00 0.00 H new ATOM 0 HA GLN A 34 42.359 -7.549 1.610 1.00 0.00 H new ATOM 0 HB2 GLN A 34 43.798 -7.405 -0.980 1.00 0.00 H new ATOM 0 HB3 GLN A 34 44.112 -8.879 -0.086 1.00 0.00 H new ATOM 0 HG2 GLN A 34 41.282 -7.923 -0.521 1.00 0.00 H new ATOM 0 HG3 GLN A 34 42.132 -8.797 -1.780 1.00 0.00 H new ATOM 0 HE21 GLN A 34 40.541 -8.980 1.312 1.00 0.00 H new ATOM 0 HE22 GLN A 34 40.633 -10.734 1.505 1.00 0.00 H new ATOM 514 N THR A 35 45.554 -6.949 1.888 1.00 0.00 N ATOM 515 CA THR A 35 46.725 -7.209 2.719 1.00 0.00 C ATOM 516 C THR A 35 46.481 -6.667 4.119 1.00 0.00 C ATOM 517 O THR A 35 46.430 -7.417 5.094 1.00 0.00 O ATOM 518 CB THR A 35 47.972 -6.563 2.113 1.00 0.00 C ATOM 519 OG1 THR A 35 48.069 -6.859 0.731 1.00 0.00 O ATOM 520 CG2 THR A 35 49.257 -7.016 2.772 1.00 0.00 C ATOM 0 H THR A 35 45.664 -6.181 1.226 1.00 0.00 H new ATOM 0 HA THR A 35 46.891 -8.285 2.770 1.00 0.00 H new ATOM 0 HB THR A 35 47.854 -5.492 2.279 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.402 -6.338 0.237 1.00 0.00 H new ATOM 0 HG21 THR A 35 50.104 -6.521 2.296 1.00 0.00 H new ATOM 0 HG22 THR A 35 49.234 -6.758 3.831 1.00 0.00 H new ATOM 0 HG23 THR A 35 49.360 -8.096 2.664 1.00 0.00 H new ATOM 528 N LYS A 36 46.334 -5.356 4.201 1.00 0.00 N ATOM 529 CA LYS A 36 46.094 -4.672 5.470 1.00 0.00 C ATOM 530 C LYS A 36 44.706 -4.984 6.049 1.00 0.00 C ATOM 531 O LYS A 36 44.047 -4.097 6.591 1.00 0.00 O ATOM 532 CB LYS A 36 46.253 -3.164 5.294 1.00 0.00 C ATOM 533 CG LYS A 36 47.700 -2.721 5.171 1.00 0.00 C ATOM 534 CD LYS A 36 47.868 -1.629 4.127 1.00 0.00 C ATOM 535 CE LYS A 36 48.919 -0.617 4.549 1.00 0.00 C ATOM 536 NZ LYS A 36 50.196 -1.277 4.940 1.00 0.00 N ATOM 0 H LYS A 36 46.377 -4.733 3.395 1.00 0.00 H new ATOM 0 HA LYS A 36 46.836 -5.042 6.178 1.00 0.00 H new ATOM 0 HB2 LYS A 36 45.708 -2.850 4.404 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.796 -2.656 6.143 1.00 0.00 H new ATOM 0 HG2 LYS A 36 48.053 -2.358 6.137 1.00 0.00 H new ATOM 0 HG3 LYS A 36 48.321 -3.577 4.906 1.00 0.00 H new ATOM 0 HD2 LYS A 36 48.152 -2.075 3.174 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.915 -1.123 3.971 1.00 0.00 H new ATOM 0 HE2 LYS A 36 49.105 0.078 3.730 1.00 0.00 H new ATOM 0 HE3 LYS A 36 48.542 -0.029 5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 50.960 -0.571 4.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 50.093 -1.701 5.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 50.428 -2.020 4.250 1.00 0.00 H new ATOM 550 N ASN A 37 44.259 -6.239 5.926 1.00 0.00 N ATOM 551 CA ASN A 37 42.957 -6.649 6.437 1.00 0.00 C ATOM 552 C ASN A 37 41.866 -5.680 6.002 1.00 0.00 C ATOM 553 O ASN A 37 40.995 -5.319 6.794 1.00 0.00 O ATOM 554 CB ASN A 37 42.986 -6.762 7.963 1.00 0.00 C ATOM 555 CG ASN A 37 43.655 -5.574 8.624 1.00 0.00 C ATOM 556 OD1 ASN A 37 44.878 -5.433 8.581 1.00 0.00 O ATOM 557 ND2 ASN A 37 42.854 -4.710 9.238 1.00 0.00 N ATOM 0 H ASN A 37 44.786 -6.987 5.475 1.00 0.00 H new ATOM 0 HA ASN A 37 42.730 -7.629 6.018 1.00 0.00 H new ATOM 0 HB2 ASN A 37 41.966 -6.853 8.336 1.00 0.00 H new ATOM 0 HB3 ASN A 37 43.512 -7.674 8.246 1.00 0.00 H new ATOM 0 HD21 ASN A 37 43.247 -3.889 9.699 1.00 0.00 H new ATOM 0 HD22 ASN A 37 41.846 -4.867 9.248 1.00 0.00 H new ATOM 564 N TYR A 38 41.916 -5.263 4.741 1.00 0.00 N ATOM 565 CA TYR A 38 40.927 -4.338 4.218 1.00 0.00 C ATOM 566 C TYR A 38 40.995 -3.009 4.961 1.00 0.00 C ATOM 567 O TYR A 38 40.045 -2.619 5.637 1.00 0.00 O ATOM 568 CB TYR A 38 39.525 -4.937 4.366 1.00 0.00 C ATOM 569 CG TYR A 38 39.167 -5.977 3.322 1.00 0.00 C ATOM 570 CD1 TYR A 38 39.782 -5.997 2.077 1.00 0.00 C ATOM 571 CD2 TYR A 38 38.198 -6.938 3.588 1.00 0.00 C ATOM 572 CE1 TYR A 38 39.443 -6.945 1.129 1.00 0.00 C ATOM 573 CE2 TYR A 38 37.855 -7.889 2.646 1.00 0.00 C ATOM 574 CZ TYR A 38 38.481 -7.889 1.417 1.00 0.00 C ATOM 575 OH TYR A 38 38.142 -8.833 0.474 1.00 0.00 O ATOM 0 H TYR A 38 42.627 -5.551 4.069 1.00 0.00 H new ATOM 0 HA TYR A 38 41.139 -4.163 3.163 1.00 0.00 H new ATOM 0 HB2 TYR A 38 39.440 -5.390 5.354 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.793 -4.130 4.321 1.00 0.00 H new ATOM 0 HD1 TYR A 38 40.537 -5.260 1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.704 -6.941 4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 38 39.931 -6.946 0.165 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.101 -8.628 2.871 1.00 0.00 H new ATOM 0 HH TYR A 38 37.449 -9.424 0.837 1.00 0.00 H new ATOM 585 N ASP A 39 42.130 -2.324 4.859 1.00 0.00 N ATOM 586 CA ASP A 39 42.303 -1.050 5.552 1.00 0.00 C ATOM 587 C ASP A 39 42.417 0.107 4.573 1.00 0.00 C ATOM 588 O ASP A 39 43.362 0.177 3.786 1.00 0.00 O ATOM 589 CB ASP A 39 43.542 -1.095 6.448 1.00 0.00 C ATOM 590 CG ASP A 39 43.310 -1.888 7.720 1.00 0.00 C ATOM 591 OD1 ASP A 39 42.135 -2.167 8.040 1.00 0.00 O ATOM 592 OD2 ASP A 39 44.303 -2.228 8.397 1.00 0.00 O ATOM 0 H ASP A 39 42.936 -2.624 4.310 1.00 0.00 H new ATOM 0 HA ASP A 39 41.418 -0.888 6.167 1.00 0.00 H new ATOM 0 HB2 ASP A 39 44.371 -1.536 5.895 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.837 -0.078 6.706 1.00 0.00 H new ATOM 597 N ILE A 40 41.457 1.025 4.633 1.00 0.00 N ATOM 598 CA ILE A 40 41.461 2.179 3.764 1.00 0.00 C ATOM 599 C ILE A 40 42.498 3.155 4.254 1.00 0.00 C ATOM 600 O ILE A 40 42.958 4.027 3.518 1.00 0.00 O ATOM 601 CB ILE A 40 40.085 2.873 3.723 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.790 3.582 5.051 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.999 1.862 3.405 1.00 0.00 C ATOM 604 CD1 ILE A 40 39.172 2.685 6.104 1.00 0.00 C ATOM 0 H ILE A 40 40.668 0.985 5.278 1.00 0.00 H new ATOM 0 HA ILE A 40 41.693 1.843 2.753 1.00 0.00 H new ATOM 0 HB ILE A 40 40.103 3.627 2.936 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.718 3.999 5.443 1.00 0.00 H new ATOM 0 HG13 ILE A 40 39.119 4.420 4.863 1.00 0.00 H new ATOM 0 HG21 ILE A 40 38.032 2.363 3.379 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.198 1.407 2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.986 1.088 4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 40 38.994 3.260 7.013 1.00 0.00 H new ATOM 0 HD12 ILE A 40 38.226 2.288 5.734 1.00 0.00 H new ATOM 0 HD13 ILE A 40 39.851 1.861 6.323 1.00 0.00 H new ATOM 616 N GLY A 41 42.862 2.989 5.522 1.00 0.00 N ATOM 617 CA GLY A 41 43.845 3.846 6.116 1.00 0.00 C ATOM 618 C GLY A 41 44.938 4.186 5.137 1.00 0.00 C ATOM 619 O GLY A 41 45.305 5.349 4.960 1.00 0.00 O ATOM 0 H GLY A 41 42.487 2.271 6.142 1.00 0.00 H new ATOM 0 HA2 GLY A 41 43.369 4.762 6.465 1.00 0.00 H new ATOM 0 HA3 GLY A 41 44.276 3.358 6.990 1.00 0.00 H new ATOM 623 N ALA A 42 45.442 3.152 4.493 1.00 0.00 N ATOM 624 CA ALA A 42 46.491 3.293 3.500 1.00 0.00 C ATOM 625 C ALA A 42 45.893 3.479 2.115 1.00 0.00 C ATOM 626 O ALA A 42 46.474 4.144 1.257 1.00 0.00 O ATOM 627 CB ALA A 42 47.412 2.084 3.525 1.00 0.00 C ATOM 0 H ALA A 42 45.137 2.190 4.643 1.00 0.00 H new ATOM 0 HA ALA A 42 47.078 4.179 3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 42 48.193 2.206 2.774 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.867 1.994 4.511 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.837 1.184 3.307 1.00 0.00 H new ATOM 633 N ALA A 43 44.723 2.888 1.908 1.00 0.00 N ATOM 634 CA ALA A 43 44.036 2.984 0.632 1.00 0.00 C ATOM 635 C ALA A 43 43.903 4.437 0.203 1.00 0.00 C ATOM 636 O ALA A 43 43.968 4.749 -0.981 1.00 0.00 O ATOM 637 CB ALA A 43 42.665 2.323 0.719 1.00 0.00 C ATOM 0 H ALA A 43 44.231 2.336 2.611 1.00 0.00 H new ATOM 0 HA ALA A 43 44.627 2.460 -0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 43 42.161 2.402 -0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.784 1.272 0.981 1.00 0.00 H new ATOM 0 HB3 ALA A 43 42.068 2.822 1.483 1.00 0.00 H new ATOM 643 N LEU A 44 43.726 5.326 1.178 1.00 0.00 N ATOM 644 CA LEU A 44 43.589 6.750 0.897 1.00 0.00 C ATOM 645 C LEU A 44 44.956 7.423 0.789 1.00 0.00 C ATOM 646 O LEU A 44 45.259 8.079 -0.209 1.00 0.00 O ATOM 647 CB LEU A 44 42.752 7.430 1.985 1.00 0.00 C ATOM 648 CG LEU A 44 41.244 7.194 1.879 1.00 0.00 C ATOM 649 CD1 LEU A 44 40.920 5.722 2.077 1.00 0.00 C ATOM 650 CD2 LEU A 44 40.499 8.047 2.894 1.00 0.00 C ATOM 0 H LEU A 44 43.674 5.084 2.168 1.00 0.00 H new ATOM 0 HA LEU A 44 43.080 6.856 -0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.093 7.078 2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 44 42.940 8.503 1.951 1.00 0.00 H new ATOM 0 HG LEU A 44 40.918 7.486 0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 44 39.843 5.573 1.998 1.00 0.00 H new ATOM 0 HD12 LEU A 44 41.425 5.132 1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 44 41.259 5.404 3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 44 39.428 7.867 2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 44 40.828 7.786 3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 44 40.706 9.100 2.706 1.00 0.00 H new ATOM 662 N ASP A 45 45.788 7.237 1.809 1.00 0.00 N ATOM 663 CA ASP A 45 47.129 7.814 1.814 1.00 0.00 C ATOM 664 C ASP A 45 47.776 7.656 0.442 1.00 0.00 C ATOM 665 O ASP A 45 48.654 8.426 0.053 1.00 0.00 O ATOM 666 CB ASP A 45 47.986 7.132 2.882 1.00 0.00 C ATOM 667 CG ASP A 45 48.703 8.124 3.776 1.00 0.00 C ATOM 668 OD1 ASP A 45 48.026 9.010 4.340 1.00 0.00 O ATOM 669 OD2 ASP A 45 49.939 8.015 3.913 1.00 0.00 O ATOM 0 H ASP A 45 45.559 6.693 2.641 1.00 0.00 H new ATOM 0 HA ASP A 45 47.055 8.877 2.045 1.00 0.00 H new ATOM 0 HB2 ASP A 45 47.353 6.489 3.494 1.00 0.00 H new ATOM 0 HB3 ASP A 45 48.720 6.489 2.397 1.00 0.00 H new ATOM 674 N THR A 46 47.355 6.624 -0.266 1.00 0.00 N ATOM 675 CA THR A 46 47.894 6.323 -1.581 1.00 0.00 C ATOM 676 C THR A 46 47.076 6.978 -2.692 1.00 0.00 C ATOM 677 O THR A 46 47.638 7.541 -3.631 1.00 0.00 O ATOM 678 CB THR A 46 47.929 4.810 -1.792 1.00 0.00 C ATOM 679 OG1 THR A 46 46.623 4.264 -1.717 1.00 0.00 O ATOM 680 CG2 THR A 46 48.786 4.083 -0.778 1.00 0.00 C ATOM 0 H THR A 46 46.635 5.975 0.051 1.00 0.00 H new ATOM 0 HA THR A 46 48.905 6.728 -1.626 1.00 0.00 H new ATOM 0 HB THR A 46 48.363 4.667 -2.781 1.00 0.00 H new ATOM 0 HG1 THR A 46 46.362 3.919 -2.596 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.767 3.013 -0.986 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.812 4.446 -0.841 1.00 0.00 H new ATOM 0 HG23 THR A 46 48.398 4.265 0.224 1.00 0.00 H new ATOM 688 N ILE A 47 45.754 6.865 -2.608 1.00 0.00 N ATOM 689 CA ILE A 47 44.886 7.415 -3.644 1.00 0.00 C ATOM 690 C ILE A 47 44.131 8.668 -3.206 1.00 0.00 C ATOM 691 O ILE A 47 43.006 8.588 -2.714 1.00 0.00 O ATOM 692 CB ILE A 47 43.872 6.363 -4.126 1.00 0.00 C ATOM 693 CG1 ILE A 47 43.067 6.900 -5.305 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.942 5.947 -2.991 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.754 6.180 -5.496 1.00 0.00 C ATOM 0 H ILE A 47 45.264 6.403 -1.842 1.00 0.00 H new ATOM 0 HA ILE A 47 45.552 7.701 -4.458 1.00 0.00 H new ATOM 0 HB ILE A 47 44.424 5.482 -4.454 1.00 0.00 H new ATOM 0 HG12 ILE A 47 42.875 7.962 -5.153 1.00 0.00 H new ATOM 0 HG13 ILE A 47 43.661 6.810 -6.215 1.00 0.00 H new ATOM 0 HG21 ILE A 47 42.234 5.203 -3.355 1.00 0.00 H new ATOM 0 HG22 ILE A 47 43.529 5.522 -2.177 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.398 6.819 -2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.226 6.606 -6.349 1.00 0.00 H new ATOM 0 HD12 ILE A 47 41.942 5.122 -5.677 1.00 0.00 H new ATOM 0 HD13 ILE A 47 41.144 6.292 -4.600 1.00 0.00 H new ATOM 707 N GLN A 48 44.749 9.824 -3.424 1.00 0.00 N ATOM 708 CA GLN A 48 44.132 11.108 -3.092 1.00 0.00 C ATOM 709 C GLN A 48 44.105 11.348 -1.586 1.00 0.00 C ATOM 710 O GLN A 48 43.097 11.778 -1.031 1.00 0.00 O ATOM 711 CB GLN A 48 42.713 11.168 -3.661 1.00 0.00 C ATOM 712 CG GLN A 48 42.642 10.843 -5.145 1.00 0.00 C ATOM 713 CD GLN A 48 41.356 10.139 -5.531 1.00 0.00 C ATOM 714 OE1 GLN A 48 40.679 10.535 -6.480 1.00 0.00 O ATOM 715 NE2 GLN A 48 41.015 9.086 -4.797 1.00 0.00 N ATOM 0 H GLN A 48 45.681 9.900 -3.831 1.00 0.00 H new ATOM 0 HA GLN A 48 44.737 11.896 -3.541 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.080 10.470 -3.113 1.00 0.00 H new ATOM 0 HB3 GLN A 48 42.305 12.165 -3.495 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.732 11.765 -5.719 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.490 10.214 -5.416 1.00 0.00 H new ATOM 0 HE21 GLN A 48 41.607 8.793 -4.019 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.162 8.570 -5.011 1.00 0.00 H new ATOM 724 N TYR A 49 45.221 11.072 -0.937 1.00 0.00 N ATOM 725 CA TYR A 49 45.312 11.265 0.504 1.00 0.00 C ATOM 726 C TYR A 49 46.725 11.056 1.024 1.00 0.00 C ATOM 727 O TYR A 49 47.511 10.317 0.447 1.00 0.00 O ATOM 728 CB TYR A 49 44.348 10.313 1.211 1.00 0.00 C ATOM 729 CG TYR A 49 43.103 10.985 1.736 1.00 0.00 C ATOM 730 CD1 TYR A 49 43.177 12.016 2.663 1.00 0.00 C ATOM 731 CD2 TYR A 49 41.848 10.583 1.298 1.00 0.00 C ATOM 732 CE1 TYR A 49 42.033 12.628 3.140 1.00 0.00 C ATOM 733 CE2 TYR A 49 40.701 11.190 1.769 1.00 0.00 C ATOM 734 CZ TYR A 49 40.797 12.212 2.690 1.00 0.00 C ATOM 735 OH TYR A 49 39.654 12.819 3.161 1.00 0.00 O ATOM 0 H TYR A 49 46.070 10.717 -1.376 1.00 0.00 H new ATOM 0 HA TYR A 49 45.039 12.298 0.718 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.058 9.523 0.518 1.00 0.00 H new ATOM 0 HB3 TYR A 49 44.868 9.834 2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 49 44.143 12.345 3.017 1.00 0.00 H new ATOM 0 HD2 TYR A 49 41.768 9.783 0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 49 42.106 13.428 3.862 1.00 0.00 H new ATOM 0 HE2 TYR A 49 39.733 10.866 1.418 1.00 0.00 H new ATOM 0 HH TYR A 49 38.869 12.408 2.742 1.00 0.00 H new