USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 335 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 15 HIS : no HD1:sc= -1.58 K(o=-2.5,f=-3.4) USER MOD Set 1.2: A 19 THR OG1 : rot 123:sc= -0.904 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -148:sc= -0.313 (180deg=-1.42!) USER MOD Single : A 45 LYS NZ :NH3+ -153:sc= -0.233 (180deg=-1.26!) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.255 X(o=-0.26,f=-0.56) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.694 4.473 10.347 1.00 0.00 N ATOM 78 CA GLU A 5 1.220 4.344 10.603 1.00 0.00 C ATOM 79 C GLU A 5 0.467 3.987 9.314 1.00 0.00 C ATOM 80 O GLU A 5 -0.313 3.055 9.282 1.00 0.00 O ATOM 81 CB GLU A 5 0.698 5.679 11.136 1.00 0.00 C ATOM 82 CG GLU A 5 1.199 5.891 12.565 1.00 0.00 C ATOM 83 CD GLU A 5 2.725 6.004 12.558 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.218 7.093 12.308 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.375 5.002 12.804 1.00 0.00 O ATOM 0 HA GLU A 5 1.056 3.547 11.329 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.036 6.495 10.497 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.392 5.689 11.117 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.759 6.795 12.986 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.888 5.060 13.198 1.00 0.00 H new ATOM 92 N GLU A 6 0.681 4.720 8.258 1.00 0.00 N ATOM 93 CA GLU A 6 -0.043 4.418 6.985 1.00 0.00 C ATOM 94 C GLU A 6 0.429 3.069 6.438 1.00 0.00 C ATOM 95 O GLU A 6 -0.346 2.291 5.917 1.00 0.00 O ATOM 96 CB GLU A 6 0.234 5.513 5.943 1.00 0.00 C ATOM 97 CG GLU A 6 -0.388 6.856 6.383 1.00 0.00 C ATOM 98 CD GLU A 6 -0.689 7.719 5.151 1.00 0.00 C ATOM 99 OE1 GLU A 6 -1.593 7.366 4.412 1.00 0.00 O ATOM 100 OE2 GLU A 6 -0.009 8.715 4.970 1.00 0.00 O ATOM 0 H GLU A 6 1.322 5.512 8.217 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.113 4.382 7.188 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.309 5.631 5.810 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.176 5.216 4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.305 6.676 6.945 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.296 7.383 7.049 1.00 0.00 H new ATOM 107 N LEU A 7 1.696 2.784 6.558 1.00 0.00 N ATOM 108 CA LEU A 7 2.227 1.485 6.054 1.00 0.00 C ATOM 109 C LEU A 7 1.363 0.349 6.619 1.00 0.00 C ATOM 110 O LEU A 7 0.833 -0.468 5.894 1.00 0.00 O ATOM 111 CB LEU A 7 3.681 1.325 6.537 1.00 0.00 C ATOM 112 CG LEU A 7 4.463 0.379 5.621 1.00 0.00 C ATOM 113 CD1 LEU A 7 5.848 0.126 6.222 1.00 0.00 C ATOM 114 CD2 LEU A 7 3.722 -0.952 5.485 1.00 0.00 C ATOM 0 H LEU A 7 2.390 3.397 6.985 1.00 0.00 H new ATOM 0 HA LEU A 7 2.200 1.456 4.965 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.169 2.299 6.561 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.689 0.939 7.556 1.00 0.00 H new ATOM 0 HG LEU A 7 4.562 0.835 4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 7 6.409 -0.547 5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.383 1.071 6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.740 -0.327 7.208 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.286 -1.617 4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.616 -1.412 6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.734 -0.777 5.059 1.00 0.00 H new ATOM 126 N ALA A 8 1.223 0.302 7.915 1.00 0.00 N ATOM 127 CA ALA A 8 0.402 -0.770 8.546 1.00 0.00 C ATOM 128 C ALA A 8 -0.990 -0.810 7.910 1.00 0.00 C ATOM 129 O ALA A 8 -1.548 -1.865 7.683 1.00 0.00 O ATOM 130 CB ALA A 8 0.271 -0.487 10.045 1.00 0.00 C ATOM 0 H ALA A 8 1.644 0.963 8.568 1.00 0.00 H new ATOM 0 HA ALA A 8 0.889 -1.733 8.392 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.329 -1.268 10.512 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.261 -0.469 10.500 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.213 0.479 10.192 1.00 0.00 H new ATOM 136 N ALA A 9 -1.560 0.328 7.630 1.00 0.00 N ATOM 137 CA ALA A 9 -2.921 0.349 7.018 1.00 0.00 C ATOM 138 C ALA A 9 -2.874 -0.257 5.611 1.00 0.00 C ATOM 139 O ALA A 9 -3.751 -1.001 5.217 1.00 0.00 O ATOM 140 CB ALA A 9 -3.418 1.793 6.934 1.00 0.00 C ATOM 0 H ALA A 9 -1.145 1.244 7.797 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.600 -0.238 7.636 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.412 1.810 6.487 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.463 2.221 7.935 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.734 2.378 6.319 1.00 0.00 H new ATOM 146 N ALA A 10 -1.865 0.060 4.847 1.00 0.00 N ATOM 147 CA ALA A 10 -1.774 -0.493 3.464 1.00 0.00 C ATOM 148 C ALA A 10 -1.745 -2.024 3.513 1.00 0.00 C ATOM 149 O ALA A 10 -2.322 -2.694 2.675 1.00 0.00 O ATOM 150 CB ALA A 10 -0.495 0.017 2.797 1.00 0.00 C ATOM 0 H ALA A 10 -1.100 0.677 5.119 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.643 -0.170 2.892 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.426 -0.386 1.786 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.517 1.106 2.753 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.371 -0.305 3.376 1.00 0.00 H new ATOM 156 N ARG A 11 -1.081 -2.587 4.485 1.00 0.00 N ATOM 157 CA ARG A 11 -1.022 -4.071 4.576 1.00 0.00 C ATOM 158 C ARG A 11 -2.435 -4.615 4.795 1.00 0.00 C ATOM 159 O ARG A 11 -2.815 -5.630 4.244 1.00 0.00 O ATOM 160 CB ARG A 11 -0.125 -4.480 5.753 1.00 0.00 C ATOM 161 CG ARG A 11 1.345 -4.356 5.345 1.00 0.00 C ATOM 162 CD ARG A 11 2.232 -4.466 6.586 1.00 0.00 C ATOM 163 NE ARG A 11 1.990 -5.773 7.257 1.00 0.00 N ATOM 164 CZ ARG A 11 2.834 -6.215 8.150 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.888 -5.510 8.456 1.00 0.00 N ATOM 166 NH2 ARG A 11 2.621 -7.361 8.738 1.00 0.00 N ATOM 0 H ARG A 11 -0.579 -2.085 5.217 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.610 -4.479 3.653 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.328 -3.846 6.616 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.345 -5.505 6.052 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.602 -5.139 4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.516 -3.402 4.847 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.281 -4.379 6.305 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.017 -3.647 7.273 1.00 0.00 H new ATOM 0 HE ARG A 11 1.165 -6.323 7.019 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.053 -4.614 7.998 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.547 -5.855 9.154 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.796 -7.911 8.500 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.280 -7.707 9.436 1.00 0.00 H new ATOM 180 N ALA A 12 -3.215 -3.944 5.598 1.00 0.00 N ATOM 181 CA ALA A 12 -4.603 -4.415 5.857 1.00 0.00 C ATOM 182 C ALA A 12 -5.374 -4.488 4.538 1.00 0.00 C ATOM 183 O ALA A 12 -6.239 -5.322 4.361 1.00 0.00 O ATOM 184 CB ALA A 12 -5.304 -3.437 6.803 1.00 0.00 C ATOM 0 H ALA A 12 -2.949 -3.089 6.086 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.571 -5.405 6.313 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.321 -3.781 6.994 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.756 -3.385 7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.335 -2.448 6.346 1.00 0.00 H new ATOM 190 N ALA A 13 -5.070 -3.621 3.610 1.00 0.00 N ATOM 191 CA ALA A 13 -5.794 -3.650 2.308 1.00 0.00 C ATOM 192 C ALA A 13 -5.432 -4.935 1.553 1.00 0.00 C ATOM 193 O ALA A 13 -6.269 -5.548 0.919 1.00 0.00 O ATOM 194 CB ALA A 13 -5.408 -2.420 1.476 1.00 0.00 C ATOM 0 H ALA A 13 -4.356 -2.898 3.697 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.869 -3.632 2.486 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.939 -2.443 0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.677 -1.514 2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.334 -2.427 1.293 1.00 0.00 H new ATOM 200 N LEU A 14 -4.195 -5.355 1.621 1.00 0.00 N ATOM 201 CA LEU A 14 -3.795 -6.607 0.911 1.00 0.00 C ATOM 202 C LEU A 14 -4.620 -7.780 1.456 1.00 0.00 C ATOM 203 O LEU A 14 -4.940 -8.710 0.743 1.00 0.00 O ATOM 204 CB LEU A 14 -2.290 -6.862 1.130 1.00 0.00 C ATOM 205 CG LEU A 14 -1.883 -8.256 0.623 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.210 -8.390 -0.867 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.376 -8.438 0.826 1.00 0.00 C ATOM 0 H LEU A 14 -3.448 -4.888 2.135 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.982 -6.506 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.710 -6.099 0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.054 -6.775 2.191 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.433 -9.016 1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.918 -9.380 -1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.281 -8.253 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.664 -7.632 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.077 -9.424 0.470 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.162 -7.672 0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.138 -8.348 1.886 1.00 0.00 H new ATOM 219 N HIS A 15 -4.961 -7.745 2.716 1.00 0.00 N ATOM 220 CA HIS A 15 -5.754 -8.858 3.310 1.00 0.00 C ATOM 221 C HIS A 15 -7.217 -8.755 2.907 1.00 0.00 C ATOM 222 O HIS A 15 -7.868 -9.748 2.664 1.00 0.00 O ATOM 223 CB HIS A 15 -5.644 -8.802 4.835 1.00 0.00 C ATOM 224 CG HIS A 15 -6.328 -10.000 5.432 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.100 -11.288 4.970 1.00 0.00 N ATOM 226 CD2 HIS A 15 -7.238 -10.124 6.453 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.857 -12.122 5.706 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.570 -11.465 6.624 1.00 0.00 N ATOM 0 H HIS A 15 -4.724 -6.991 3.361 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.357 -9.803 2.940 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.596 -8.782 5.134 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.100 -7.886 5.210 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.636 -9.306 7.035 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.885 -13.193 5.571 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.219 -11.861 7.304 1.00 0.00 H new ATOM 236 N ASP A 16 -7.757 -7.578 2.861 1.00 0.00 N ATOM 237 CA ASP A 16 -9.196 -7.456 2.511 1.00 0.00 C ATOM 238 C ASP A 16 -9.425 -7.651 1.008 1.00 0.00 C ATOM 239 O ASP A 16 -10.466 -8.122 0.596 1.00 0.00 O ATOM 240 CB ASP A 16 -9.704 -6.076 2.932 1.00 0.00 C ATOM 241 CG ASP A 16 -11.232 -6.060 2.894 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.833 -6.816 3.641 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.776 -5.290 2.119 1.00 0.00 O ATOM 0 H ASP A 16 -7.273 -6.700 3.048 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.744 -8.236 3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.352 -5.838 3.936 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.305 -5.311 2.265 1.00 0.00 H new ATOM 248 N LEU A 17 -8.488 -7.277 0.181 1.00 0.00 N ATOM 249 CA LEU A 17 -8.705 -7.434 -1.291 1.00 0.00 C ATOM 250 C LEU A 17 -8.482 -8.888 -1.733 1.00 0.00 C ATOM 251 O LEU A 17 -9.059 -9.326 -2.710 1.00 0.00 O ATOM 252 CB LEU A 17 -7.753 -6.515 -2.074 1.00 0.00 C ATOM 253 CG LEU A 17 -8.071 -5.036 -1.801 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.075 -4.163 -2.572 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.504 -4.697 -2.261 1.00 0.00 C ATOM 0 H LEU A 17 -7.591 -6.874 0.453 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.738 -7.157 -1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.722 -6.728 -1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.840 -6.719 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.992 -4.847 -0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.292 -3.111 -2.385 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.061 -4.389 -2.241 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.162 -4.367 -3.639 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.712 -3.646 -2.060 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.598 -4.887 -3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.217 -5.318 -1.718 1.00 0.00 H new ATOM 267 N MET A 18 -7.647 -9.641 -1.052 1.00 0.00 N ATOM 268 CA MET A 18 -7.392 -11.062 -1.477 1.00 0.00 C ATOM 269 C MET A 18 -8.117 -12.053 -0.560 1.00 0.00 C ATOM 270 O MET A 18 -8.099 -13.244 -0.797 1.00 0.00 O ATOM 271 CB MET A 18 -5.882 -11.328 -1.444 1.00 0.00 C ATOM 272 CG MET A 18 -5.602 -12.811 -1.712 1.00 0.00 C ATOM 273 SD MET A 18 -3.889 -13.008 -2.260 1.00 0.00 S ATOM 274 CE MET A 18 -4.185 -12.750 -4.026 1.00 0.00 C ATOM 0 H MET A 18 -7.133 -9.337 -0.225 1.00 0.00 H new ATOM 0 HA MET A 18 -7.775 -11.201 -2.488 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.380 -10.714 -2.192 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.476 -11.043 -0.474 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.776 -13.395 -0.808 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.285 -13.190 -2.472 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.243 -12.829 -4.568 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.880 -13.506 -4.393 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.611 -11.759 -4.183 1.00 0.00 H new ATOM 284 N THR A 19 -8.757 -11.589 0.480 1.00 0.00 N ATOM 285 CA THR A 19 -9.475 -12.536 1.391 1.00 0.00 C ATOM 286 C THR A 19 -10.933 -12.687 0.947 1.00 0.00 C ATOM 287 O THR A 19 -11.581 -13.671 1.246 1.00 0.00 O ATOM 288 CB THR A 19 -9.435 -12.001 2.824 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.092 -11.994 3.288 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.276 -12.902 3.724 1.00 0.00 C ATOM 0 H THR A 19 -8.815 -10.604 0.739 1.00 0.00 H new ATOM 0 HA THR A 19 -8.984 -13.508 1.349 1.00 0.00 H new ATOM 0 HB THR A 19 -9.834 -10.987 2.846 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.847 -11.087 3.567 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.249 -12.523 4.746 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.306 -12.913 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.874 -13.915 3.702 1.00 0.00 H new ATOM 298 N GLY A 20 -11.459 -11.725 0.240 1.00 0.00 N ATOM 299 CA GLY A 20 -12.877 -11.826 -0.211 1.00 0.00 C ATOM 300 C GLY A 20 -13.363 -10.454 -0.675 1.00 0.00 C ATOM 301 O GLY A 20 -13.514 -10.206 -1.855 1.00 0.00 O ATOM 0 H GLY A 20 -10.971 -10.876 -0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.961 -12.547 -1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.504 -12.189 0.603 1.00 0.00 H new ATOM 305 N LYS A 21 -13.604 -9.555 0.244 1.00 0.00 N ATOM 306 CA LYS A 21 -14.073 -8.193 -0.146 1.00 0.00 C ATOM 307 C LYS A 21 -13.189 -7.673 -1.285 1.00 0.00 C ATOM 308 O LYS A 21 -11.978 -7.687 -1.198 1.00 0.00 O ATOM 309 CB LYS A 21 -13.979 -7.262 1.070 1.00 0.00 C ATOM 310 CG LYS A 21 -14.124 -5.798 0.631 1.00 0.00 C ATOM 311 CD LYS A 21 -14.514 -4.916 1.832 1.00 0.00 C ATOM 312 CE LYS A 21 -16.038 -4.912 2.015 1.00 0.00 C ATOM 313 NZ LYS A 21 -16.401 -3.982 3.122 1.00 0.00 N ATOM 0 H LYS A 21 -13.496 -9.706 1.247 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.109 -8.229 -0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.759 -7.512 1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.023 -7.405 1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.186 -5.445 0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.882 -5.718 -0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.033 -5.288 2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.157 -3.898 1.676 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.526 -4.603 1.091 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.391 -5.918 2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.433 -3.978 3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.946 -4.297 4.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.077 -3.022 2.889 1.00 0.00 H new ATOM 327 N ARG A 22 -13.786 -7.240 -2.363 1.00 0.00 N ATOM 328 CA ARG A 22 -12.986 -6.747 -3.525 1.00 0.00 C ATOM 329 C ARG A 22 -12.781 -5.227 -3.451 1.00 0.00 C ATOM 330 O ARG A 22 -11.970 -4.680 -4.168 1.00 0.00 O ATOM 331 CB ARG A 22 -13.730 -7.084 -4.819 1.00 0.00 C ATOM 332 CG ARG A 22 -14.129 -8.561 -4.809 1.00 0.00 C ATOM 333 CD ARG A 22 -14.760 -8.927 -6.153 1.00 0.00 C ATOM 334 NE ARG A 22 -15.281 -10.322 -6.094 1.00 0.00 N ATOM 335 CZ ARG A 22 -16.116 -10.746 -7.004 1.00 0.00 C ATOM 336 NH1 ARG A 22 -16.494 -9.947 -7.965 1.00 0.00 N ATOM 337 NH2 ARG A 22 -16.573 -11.968 -6.954 1.00 0.00 N ATOM 0 H ARG A 22 -14.797 -7.206 -2.491 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.009 -7.231 -3.503 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.617 -6.458 -4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.096 -6.873 -5.681 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.254 -9.184 -4.624 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.834 -8.753 -4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.569 -8.235 -6.388 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.022 -8.837 -6.950 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.985 -10.946 -5.343 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.137 -8.992 -8.005 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.146 -10.278 -8.676 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.278 -12.593 -6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.225 -12.298 -7.665 1.00 0.00 H new ATOM 351 N VAL A 23 -13.524 -4.534 -2.618 1.00 0.00 N ATOM 352 CA VAL A 23 -13.383 -3.037 -2.537 1.00 0.00 C ATOM 353 C VAL A 23 -12.693 -2.613 -1.233 1.00 0.00 C ATOM 354 O VAL A 23 -12.889 -3.198 -0.189 1.00 0.00 O ATOM 355 CB VAL A 23 -14.777 -2.409 -2.597 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.670 -0.894 -2.409 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.409 -2.709 -3.958 1.00 0.00 C ATOM 0 H VAL A 23 -14.221 -4.936 -1.991 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.770 -2.698 -3.372 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.397 -2.827 -1.804 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.665 -0.451 -2.452 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -14.219 -0.679 -1.440 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.050 -0.472 -3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.402 -2.263 -4.004 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.786 -2.290 -4.749 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.489 -3.788 -4.092 1.00 0.00 H new ATOM 367 N ALA A 24 -11.897 -1.575 -1.296 1.00 0.00 N ATOM 368 CA ALA A 24 -11.192 -1.071 -0.077 1.00 0.00 C ATOM 369 C ALA A 24 -10.965 0.436 -0.230 1.00 0.00 C ATOM 370 O ALA A 24 -10.875 0.944 -1.329 1.00 0.00 O ATOM 371 CB ALA A 24 -9.843 -1.780 0.080 1.00 0.00 C ATOM 0 H ALA A 24 -11.704 -1.050 -2.149 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.798 -1.271 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.337 -1.406 0.970 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.005 -2.853 0.178 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.225 -1.585 -0.797 1.00 0.00 H new ATOM 377 N THR A 25 -10.883 1.156 0.865 1.00 0.00 N ATOM 378 CA THR A 25 -10.674 2.641 0.794 1.00 0.00 C ATOM 379 C THR A 25 -9.457 3.032 1.645 1.00 0.00 C ATOM 380 O THR A 25 -9.120 2.363 2.602 1.00 0.00 O ATOM 381 CB THR A 25 -11.913 3.346 1.355 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.191 2.843 2.654 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.114 3.092 0.440 1.00 0.00 C ATOM 0 H THR A 25 -10.952 0.778 1.810 1.00 0.00 H new ATOM 0 HA THR A 25 -10.507 2.935 -0.242 1.00 0.00 H new ATOM 0 HB THR A 25 -11.726 4.418 1.409 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.982 3.293 3.017 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.992 3.596 0.844 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.900 3.478 -0.557 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.306 2.021 0.380 1.00 0.00 H new ATOM 391 N VAL A 26 -8.804 4.121 1.314 1.00 0.00 N ATOM 392 CA VAL A 26 -7.618 4.572 2.114 1.00 0.00 C ATOM 393 C VAL A 26 -7.641 6.098 2.221 1.00 0.00 C ATOM 394 O VAL A 26 -7.874 6.795 1.254 1.00 0.00 O ATOM 395 CB VAL A 26 -6.315 4.126 1.427 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.160 4.167 2.431 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.482 2.701 0.897 1.00 0.00 C ATOM 0 H VAL A 26 -9.041 4.719 0.522 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.663 4.127 3.108 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.094 4.800 0.599 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.240 3.850 1.940 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.040 5.183 2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.377 3.496 3.263 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.560 2.384 0.410 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.705 2.029 1.725 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.300 2.674 0.177 1.00 0.00 H new ATOM 529 N GLU A 34 -10.385 4.357 -4.258 1.00 0.00 N ATOM 530 CA GLU A 34 -10.867 2.937 -4.253 1.00 0.00 C ATOM 531 C GLU A 34 -9.901 2.043 -5.043 1.00 0.00 C ATOM 532 O GLU A 34 -9.228 2.481 -5.955 1.00 0.00 O ATOM 533 CB GLU A 34 -12.252 2.871 -4.908 1.00 0.00 C ATOM 534 CG GLU A 34 -13.136 4.002 -4.372 1.00 0.00 C ATOM 535 CD GLU A 34 -14.602 3.700 -4.688 1.00 0.00 C ATOM 536 OE1 GLU A 34 -14.861 3.174 -5.758 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.442 4.002 -3.856 1.00 0.00 O ATOM 0 HA GLU A 34 -10.919 2.586 -3.222 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.156 2.954 -5.991 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.716 1.906 -4.702 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.999 4.105 -3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.844 4.950 -4.823 1.00 0.00 H new ATOM 544 N PHE A 35 -9.847 0.783 -4.695 1.00 0.00 N ATOM 545 CA PHE A 35 -8.953 -0.184 -5.405 1.00 0.00 C ATOM 546 C PHE A 35 -9.696 -1.516 -5.539 1.00 0.00 C ATOM 547 O PHE A 35 -10.305 -1.987 -4.599 1.00 0.00 O ATOM 548 CB PHE A 35 -7.686 -0.403 -4.577 1.00 0.00 C ATOM 549 CG PHE A 35 -6.705 0.732 -4.790 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.141 0.940 -6.053 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.338 1.559 -3.718 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.212 1.969 -6.248 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.411 2.591 -3.914 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.847 2.794 -5.179 1.00 0.00 C ATOM 0 H PHE A 35 -10.394 0.376 -3.936 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.684 0.204 -6.387 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.944 -0.474 -3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.222 -1.349 -4.856 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.423 0.305 -6.880 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.770 1.400 -2.741 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.777 2.126 -7.224 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.132 3.230 -3.089 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.130 3.588 -5.330 1.00 0.00 H new ATOM 564 N THR A 36 -9.640 -2.129 -6.695 1.00 0.00 N ATOM 565 CA THR A 36 -10.331 -3.443 -6.902 1.00 0.00 C ATOM 566 C THR A 36 -9.295 -4.500 -7.281 1.00 0.00 C ATOM 567 O THR A 36 -8.245 -4.193 -7.809 1.00 0.00 O ATOM 568 CB THR A 36 -11.366 -3.305 -8.025 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.817 -2.525 -9.077 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.624 -2.620 -7.482 1.00 0.00 C ATOM 0 H THR A 36 -9.142 -1.774 -7.511 1.00 0.00 H new ATOM 0 HA THR A 36 -10.837 -3.742 -5.984 1.00 0.00 H new ATOM 0 HB THR A 36 -11.628 -4.293 -8.402 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.476 -2.437 -9.797 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.359 -2.522 -8.281 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.044 -3.219 -6.674 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.365 -1.631 -7.104 1.00 0.00 H new ATOM 578 N ALA A 37 -9.576 -5.744 -7.005 1.00 0.00 N ATOM 579 CA ALA A 37 -8.603 -6.824 -7.340 1.00 0.00 C ATOM 580 C ALA A 37 -8.040 -6.629 -8.754 1.00 0.00 C ATOM 581 O ALA A 37 -7.019 -7.190 -9.098 1.00 0.00 O ATOM 582 CB ALA A 37 -9.305 -8.180 -7.259 1.00 0.00 C ATOM 0 H ALA A 37 -10.438 -6.060 -6.561 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.779 -6.784 -6.627 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.597 -8.972 -7.503 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.686 -8.333 -6.249 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.134 -8.204 -7.967 1.00 0.00 H new ATOM 588 N THR A 38 -8.689 -5.856 -9.583 1.00 0.00 N ATOM 589 CA THR A 38 -8.174 -5.660 -10.963 1.00 0.00 C ATOM 590 C THR A 38 -6.849 -4.891 -10.929 1.00 0.00 C ATOM 591 O THR A 38 -6.066 -4.971 -11.855 1.00 0.00 O ATOM 592 CB THR A 38 -9.202 -4.872 -11.781 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.500 -5.386 -11.524 1.00 0.00 O ATOM 594 CG2 THR A 38 -8.882 -5.004 -13.270 1.00 0.00 C ATOM 0 H THR A 38 -9.550 -5.355 -9.363 1.00 0.00 H new ATOM 0 HA THR A 38 -8.006 -6.634 -11.422 1.00 0.00 H new ATOM 0 HB THR A 38 -9.165 -3.820 -11.498 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.160 -4.883 -12.045 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.614 -4.443 -13.851 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.885 -4.609 -13.464 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.918 -6.055 -13.558 1.00 0.00 H new ATOM 602 N SER A 39 -6.590 -4.137 -9.880 1.00 0.00 N ATOM 603 CA SER A 39 -5.309 -3.355 -9.805 1.00 0.00 C ATOM 604 C SER A 39 -4.421 -3.881 -8.668 1.00 0.00 C ATOM 605 O SER A 39 -3.495 -3.220 -8.242 1.00 0.00 O ATOM 606 CB SER A 39 -5.639 -1.884 -9.558 1.00 0.00 C ATOM 607 OG SER A 39 -6.287 -1.751 -8.300 1.00 0.00 O ATOM 0 H SER A 39 -7.209 -4.030 -9.076 1.00 0.00 H new ATOM 0 HA SER A 39 -4.768 -3.465 -10.745 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.727 -1.287 -9.575 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.282 -1.506 -10.353 1.00 0.00 H new ATOM 0 HG SER A 39 -6.900 -0.987 -8.327 1.00 0.00 H new ATOM 613 N VAL A 40 -4.685 -5.063 -8.178 1.00 0.00 N ATOM 614 CA VAL A 40 -3.843 -5.623 -7.076 1.00 0.00 C ATOM 615 C VAL A 40 -2.362 -5.537 -7.473 1.00 0.00 C ATOM 616 O VAL A 40 -1.479 -5.752 -6.663 1.00 0.00 O ATOM 617 CB VAL A 40 -4.245 -7.090 -6.812 1.00 0.00 C ATOM 618 CG1 VAL A 40 -3.914 -7.963 -8.027 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.495 -7.635 -5.589 1.00 0.00 C ATOM 0 H VAL A 40 -5.446 -5.666 -8.491 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.999 -5.048 -6.164 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.319 -7.118 -6.626 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.204 -8.994 -7.824 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.459 -7.597 -8.897 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.843 -7.919 -8.225 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.788 -8.670 -5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.421 -7.587 -5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.743 -7.035 -4.713 1.00 0.00 H new ATOM 629 N SER A 41 -2.080 -5.228 -8.714 1.00 0.00 N ATOM 630 CA SER A 41 -0.659 -5.142 -9.162 1.00 0.00 C ATOM 631 C SER A 41 -0.078 -3.754 -8.873 1.00 0.00 C ATOM 632 O SER A 41 0.971 -3.629 -8.274 1.00 0.00 O ATOM 633 CB SER A 41 -0.590 -5.411 -10.666 1.00 0.00 C ATOM 634 OG SER A 41 0.758 -5.299 -11.102 1.00 0.00 O ATOM 0 H SER A 41 -2.774 -5.032 -9.435 1.00 0.00 H new ATOM 0 HA SER A 41 -0.076 -5.884 -8.616 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.974 -6.407 -10.887 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.218 -4.701 -11.203 1.00 0.00 H new ATOM 0 HG SER A 41 0.806 -5.472 -12.065 1.00 0.00 H new ATOM 640 N ASP A 42 -0.732 -2.707 -9.303 1.00 0.00 N ATOM 641 CA ASP A 42 -0.175 -1.344 -9.051 1.00 0.00 C ATOM 642 C ASP A 42 -0.153 -1.076 -7.541 1.00 0.00 C ATOM 643 O ASP A 42 0.640 -0.290 -7.062 1.00 0.00 O ATOM 644 CB ASP A 42 -1.004 -0.260 -9.793 1.00 0.00 C ATOM 645 CG ASP A 42 -1.952 -0.916 -10.803 1.00 0.00 C ATOM 646 OD1 ASP A 42 -1.549 -1.889 -11.419 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.060 -0.428 -10.947 1.00 0.00 O ATOM 0 H ASP A 42 -1.616 -2.734 -9.811 1.00 0.00 H new ATOM 0 HA ASP A 42 0.843 -1.299 -9.437 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.576 0.326 -9.074 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.335 0.431 -10.307 1.00 0.00 H new ATOM 652 N LEU A 43 -0.992 -1.729 -6.775 1.00 0.00 N ATOM 653 CA LEU A 43 -0.957 -1.492 -5.307 1.00 0.00 C ATOM 654 C LEU A 43 0.289 -2.182 -4.754 1.00 0.00 C ATOM 655 O LEU A 43 1.016 -1.632 -3.950 1.00 0.00 O ATOM 656 CB LEU A 43 -2.213 -2.072 -4.646 1.00 0.00 C ATOM 657 CG LEU A 43 -2.218 -1.762 -3.127 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.846 -0.387 -2.868 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.024 -2.836 -2.383 1.00 0.00 C ATOM 0 H LEU A 43 -1.686 -2.403 -7.099 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.928 -0.423 -5.097 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.104 -1.651 -5.112 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.250 -3.150 -4.804 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.189 -1.759 -2.767 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.843 -0.182 -1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.270 0.380 -3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.872 -0.380 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.026 -2.615 -1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.049 -2.844 -2.754 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.570 -3.813 -2.551 1.00 0.00 H new ATOM 671 N LYS A 44 0.542 -3.386 -5.188 1.00 0.00 N ATOM 672 CA LYS A 44 1.743 -4.117 -4.701 1.00 0.00 C ATOM 673 C LYS A 44 2.971 -3.220 -4.878 1.00 0.00 C ATOM 674 O LYS A 44 3.918 -3.284 -4.119 1.00 0.00 O ATOM 675 CB LYS A 44 1.907 -5.395 -5.531 1.00 0.00 C ATOM 676 CG LYS A 44 2.899 -6.354 -4.858 1.00 0.00 C ATOM 677 CD LYS A 44 2.748 -7.768 -5.459 1.00 0.00 C ATOM 678 CE LYS A 44 1.669 -8.553 -4.705 1.00 0.00 C ATOM 679 NZ LYS A 44 2.030 -8.635 -3.261 1.00 0.00 N ATOM 0 H LYS A 44 -0.033 -3.895 -5.860 1.00 0.00 H new ATOM 0 HA LYS A 44 1.634 -4.377 -3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.941 -5.886 -5.647 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.259 -5.143 -6.531 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.919 -5.996 -5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.718 -6.384 -3.784 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.485 -7.696 -6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.699 -8.298 -5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.701 -8.065 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.573 -9.555 -5.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.680 -9.531 -2.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.064 -8.592 -3.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.598 -7.839 -2.749 1.00 0.00 H new ATOM 693 N LYS A 45 2.956 -2.383 -5.879 1.00 0.00 N ATOM 694 CA LYS A 45 4.103 -1.473 -6.128 1.00 0.00 C ATOM 695 C LYS A 45 4.077 -0.318 -5.119 1.00 0.00 C ATOM 696 O LYS A 45 5.100 0.109 -4.622 1.00 0.00 O ATOM 697 CB LYS A 45 3.974 -0.918 -7.545 1.00 0.00 C ATOM 698 CG LYS A 45 5.226 -0.126 -7.897 1.00 0.00 C ATOM 699 CD LYS A 45 5.106 0.396 -9.329 1.00 0.00 C ATOM 700 CE LYS A 45 6.254 1.362 -9.622 1.00 0.00 C ATOM 701 NZ LYS A 45 6.278 2.437 -8.591 1.00 0.00 N ATOM 0 H LYS A 45 2.186 -2.292 -6.542 1.00 0.00 H new ATOM 0 HA LYS A 45 5.043 -2.015 -6.018 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.835 -1.733 -8.255 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.094 -0.279 -7.618 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.351 0.706 -7.204 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.109 -0.757 -7.800 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.129 -0.436 -10.033 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.149 0.901 -9.464 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.203 0.825 -9.624 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.132 1.798 -10.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.703 3.296 -8.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.307 2.643 -8.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.841 2.123 -7.775 1.00 0.00 H new ATOM 715 N TYR A 46 2.914 0.192 -4.822 1.00 0.00 N ATOM 716 CA TYR A 46 2.799 1.325 -3.853 1.00 0.00 C ATOM 717 C TYR A 46 3.343 0.892 -2.487 1.00 0.00 C ATOM 718 O TYR A 46 3.852 1.695 -1.725 1.00 0.00 O ATOM 719 CB TYR A 46 1.317 1.700 -3.741 1.00 0.00 C ATOM 720 CG TYR A 46 1.088 2.799 -2.718 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.732 4.037 -2.850 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.205 2.585 -1.645 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.497 5.053 -1.914 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.027 3.603 -0.710 1.00 0.00 C ATOM 725 CZ TYR A 46 0.618 4.836 -0.847 1.00 0.00 C ATOM 726 OH TYR A 46 0.389 5.840 0.072 1.00 0.00 O ATOM 0 H TYR A 46 2.028 -0.129 -5.212 1.00 0.00 H new ATOM 0 HA TYR A 46 3.377 2.184 -4.194 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.951 2.027 -4.714 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.739 0.819 -3.463 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.410 4.208 -3.673 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.296 1.634 -1.541 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.995 6.006 -2.016 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.703 3.435 0.115 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.247 5.526 0.748 1.00 0.00 H new ATOM 736 N ILE A 47 3.248 -0.372 -2.172 1.00 0.00 N ATOM 737 CA ILE A 47 3.763 -0.853 -0.855 1.00 0.00 C ATOM 738 C ILE A 47 5.289 -0.976 -0.919 1.00 0.00 C ATOM 739 O ILE A 47 5.991 -0.649 0.020 1.00 0.00 O ATOM 740 CB ILE A 47 3.139 -2.216 -0.524 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.643 -2.038 -0.238 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.819 -2.811 0.716 1.00 0.00 C ATOM 743 CD1 ILE A 47 0.965 -3.409 -0.194 1.00 0.00 C ATOM 0 H ILE A 47 2.837 -1.091 -2.767 1.00 0.00 H new ATOM 0 HA ILE A 47 3.493 -0.141 -0.075 1.00 0.00 H new ATOM 0 HB ILE A 47 3.276 -2.887 -1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.502 -1.520 0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.186 -1.419 -1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.373 -3.778 0.947 1.00 0.00 H new ATOM 0 HG22 ILE A 47 4.884 -2.940 0.521 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.685 -2.138 1.563 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.098 -3.283 0.009 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.094 -3.910 -1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.416 -4.013 0.594 1.00 0.00 H new ATOM 755 N ALA A 48 5.809 -1.441 -2.022 1.00 0.00 N ATOM 756 CA ALA A 48 7.286 -1.586 -2.145 1.00 0.00 C ATOM 757 C ALA A 48 7.939 -0.203 -2.252 1.00 0.00 C ATOM 758 O ALA A 48 8.985 0.050 -1.684 1.00 0.00 O ATOM 759 CB ALA A 48 7.613 -2.398 -3.399 1.00 0.00 C ATOM 0 H ALA A 48 5.275 -1.726 -2.843 1.00 0.00 H new ATOM 0 HA ALA A 48 7.671 -2.098 -1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.694 -2.506 -3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.155 -3.384 -3.323 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.223 -1.884 -4.277 1.00 0.00 H new ATOM 765 N GLU A 49 7.335 0.692 -2.985 1.00 0.00 N ATOM 766 CA GLU A 49 7.926 2.051 -3.138 1.00 0.00 C ATOM 767 C GLU A 49 7.999 2.752 -1.780 1.00 0.00 C ATOM 768 O GLU A 49 8.913 3.510 -1.521 1.00 0.00 O ATOM 769 CB GLU A 49 7.073 2.878 -4.101 1.00 0.00 C ATOM 770 CG GLU A 49 7.849 4.128 -4.524 1.00 0.00 C ATOM 771 CD GLU A 49 6.999 4.952 -5.492 1.00 0.00 C ATOM 772 OE1 GLU A 49 7.021 4.650 -6.674 1.00 0.00 O ATOM 773 OE2 GLU A 49 6.340 5.872 -5.036 1.00 0.00 O ATOM 0 H GLU A 49 6.458 0.541 -3.484 1.00 0.00 H new ATOM 0 HA GLU A 49 8.935 1.954 -3.539 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.814 2.283 -4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.137 3.163 -3.621 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.104 4.725 -3.648 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.788 3.843 -4.999 1.00 0.00 H new ATOM 780 N LEU A 50 7.061 2.511 -0.898 1.00 0.00 N ATOM 781 CA LEU A 50 7.143 3.192 0.434 1.00 0.00 C ATOM 782 C LEU A 50 8.303 2.583 1.224 1.00 0.00 C ATOM 783 O LEU A 50 8.946 3.255 2.006 1.00 0.00 O ATOM 784 CB LEU A 50 5.837 3.045 1.251 1.00 0.00 C ATOM 785 CG LEU A 50 4.691 3.883 0.643 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.442 3.745 1.534 1.00 0.00 C ATOM 787 CD2 LEU A 50 5.088 5.377 0.557 1.00 0.00 C ATOM 0 H LEU A 50 6.263 1.891 -1.034 1.00 0.00 H new ATOM 0 HA LEU A 50 7.301 4.256 0.260 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.544 1.996 1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.013 3.360 2.280 1.00 0.00 H new ATOM 0 HG LEU A 50 4.485 3.518 -0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.627 4.334 1.112 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.145 2.698 1.584 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.669 4.106 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.266 5.948 0.126 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.306 5.754 1.556 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.972 5.483 -0.072 1.00 0.00 H new ATOM 799 N GLU A 51 8.586 1.322 1.028 1.00 0.00 N ATOM 800 CA GLU A 51 9.717 0.704 1.777 1.00 0.00 C ATOM 801 C GLU A 51 11.028 1.393 1.377 1.00 0.00 C ATOM 802 O GLU A 51 11.955 1.475 2.157 1.00 0.00 O ATOM 803 CB GLU A 51 9.805 -0.799 1.465 1.00 0.00 C ATOM 804 CG GLU A 51 8.676 -1.539 2.182 1.00 0.00 C ATOM 805 CD GLU A 51 8.546 -2.952 1.611 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.355 -3.792 1.970 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.638 -3.171 0.824 1.00 0.00 O ATOM 0 H GLU A 51 8.089 0.701 0.390 1.00 0.00 H new ATOM 0 HA GLU A 51 9.548 0.830 2.846 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.735 -0.962 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.771 -1.191 1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.880 -1.585 3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.738 -0.998 2.059 1.00 0.00 H new ATOM 814 N VAL A 52 11.119 1.888 0.165 1.00 0.00 N ATOM 815 CA VAL A 52 12.378 2.563 -0.274 1.00 0.00 C ATOM 816 C VAL A 52 12.390 4.031 0.177 1.00 0.00 C ATOM 817 O VAL A 52 13.433 4.648 0.251 1.00 0.00 O ATOM 818 CB VAL A 52 12.490 2.503 -1.805 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.684 3.345 -2.270 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.694 1.052 -2.255 1.00 0.00 C ATOM 0 H VAL A 52 10.378 1.853 -0.535 1.00 0.00 H new ATOM 0 HA VAL A 52 13.224 2.047 0.180 1.00 0.00 H new ATOM 0 HB VAL A 52 11.572 2.895 -2.242 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.760 3.300 -3.356 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.542 4.380 -1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.600 2.955 -1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.773 1.016 -3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.609 0.659 -1.812 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.846 0.448 -1.932 1.00 0.00 H new ATOM 830 N GLN A 53 11.250 4.605 0.467 1.00 0.00 N ATOM 831 CA GLN A 53 11.226 6.038 0.894 1.00 0.00 C ATOM 832 C GLN A 53 11.303 6.113 2.417 1.00 0.00 C ATOM 833 O GLN A 53 11.466 7.175 2.985 1.00 0.00 O ATOM 834 CB GLN A 53 9.934 6.704 0.406 1.00 0.00 C ATOM 835 CG GLN A 53 9.995 6.886 -1.112 1.00 0.00 C ATOM 836 CD GLN A 53 11.019 7.969 -1.458 1.00 0.00 C ATOM 837 OE1 GLN A 53 12.163 7.672 -1.742 1.00 0.00 O ATOM 838 NE2 GLN A 53 10.653 9.221 -1.446 1.00 0.00 N ATOM 0 H GLN A 53 10.339 4.147 0.427 1.00 0.00 H new ATOM 0 HA GLN A 53 12.079 6.560 0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 53 9.073 6.092 0.675 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.804 7.670 0.894 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.269 5.946 -1.590 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.013 7.164 -1.495 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.693 9.469 -1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.327 9.952 -1.675 1.00 0.00 H new ATOM 847 N THR A 54 11.180 4.990 3.078 1.00 0.00 N ATOM 848 CA THR A 54 11.237 4.965 4.572 1.00 0.00 C ATOM 849 C THR A 54 12.326 3.970 5.007 1.00 0.00 C ATOM 850 O THR A 54 13.073 4.218 5.933 1.00 0.00 O ATOM 851 CB THR A 54 9.834 4.566 5.095 1.00 0.00 C ATOM 852 OG1 THR A 54 9.280 5.664 5.807 1.00 0.00 O ATOM 853 CG2 THR A 54 9.884 3.344 6.026 1.00 0.00 C ATOM 0 H THR A 54 11.041 4.079 2.641 1.00 0.00 H new ATOM 0 HA THR A 54 11.495 5.939 4.988 1.00 0.00 H new ATOM 0 HB THR A 54 9.220 4.303 4.234 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.391 5.422 6.141 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.877 3.104 6.366 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.297 2.492 5.486 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.514 3.568 6.887 1.00 0.00 H new