USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0168) USER MOD Set 2.1: A 7 THR OG1 : rot 109:sc= 0.335 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0223 USER MOD Single : A 1 MET CE :methyl 175:sc=-0.00416 (180deg=-0.0583) USER MOD Single : A 1 MET N :NH3+ 176:sc= 1.27 (180deg=1.22) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -106:sc= 0.923 (180deg=-0.663!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -79:sc= 0.0958 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -160:sc= 1.04 (180deg=-0.109!) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 33 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0887) USER MOD Single : A 40 GLN : amide:sc= 0.597 K(o=0.6,f=-6.2!) USER MOD Single : A 41 GLN : amide:sc= 0.0229 K(o=0.023,f=-0.66) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 55 THR OG1 : rot -81:sc= 1.1 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.587 USER MOD Single : A 60 ASN : amide:sc= 0.235 X(o=0.23,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0127 X(o=-0.013,f=-0.16) USER MOD Single : A 63 LYS NZ :NH3+ -145:sc= -0.115 (180deg=-0.582) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc=-0.00217 X(o=-0.0022,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.690 2.940 -5.508 1.00 9.67 N ATOM 2 CA MET A 1 -12.429 3.432 -4.137 1.00 10.38 C ATOM 3 C MET A 1 -11.129 4.097 -3.841 1.00 9.62 C ATOM 4 O MET A 1 -10.094 3.701 -4.374 1.00 9.62 O ATOM 5 CB MET A 1 -12.757 2.481 -2.974 1.00 13.77 C ATOM 6 CG MET A 1 -11.687 1.423 -2.698 1.00 16.29 C ATOM 7 SD MET A 1 -12.078 0.360 -1.276 1.00 17.17 S ATOM 8 CE MET A 1 -10.467 -0.475 -1.356 1.00 16.11 C ATOM 0 H1 MET A 1 -13.605 2.445 -5.531 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.715 3.744 -6.167 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.934 2.284 -5.791 1.00 9.67 H new ATOM 0 HA MET A 1 -13.182 4.219 -4.181 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.908 3.071 -2.070 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.700 1.978 -3.187 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.563 0.801 -3.585 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.733 1.919 -2.521 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.370 -1.159 -0.513 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.393 -1.035 -2.288 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.670 0.267 -1.314 1.00 16.11 H new ATOM 20 N GLN A 2 -11.116 5.105 -2.951 1.00 9.27 N ATOM 21 CA GLN A 2 -9.869 5.706 -2.592 1.00 9.07 C ATOM 22 C GLN A 2 -9.372 5.236 -1.268 1.00 8.72 C ATOM 23 O GLN A 2 -10.140 5.232 -0.307 1.00 8.22 O ATOM 24 CB GLN A 2 -9.960 7.240 -2.637 1.00 14.46 C ATOM 25 CG GLN A 2 -10.012 7.856 -4.037 1.00 17.01 C ATOM 26 CD GLN A 2 -10.193 9.367 -4.013 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.219 10.040 -4.345 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.377 9.870 -3.572 1.00 19.49 N ATOM 0 H GLN A 2 -11.940 5.494 -2.492 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.139 5.386 -3.335 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.850 7.550 -2.089 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.101 7.653 -2.109 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.092 7.614 -4.569 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.832 7.406 -4.596 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.136 9.238 -3.316 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.506 10.879 -3.497 1.00 19.49 H new ATOM 37 N ILE A 3 -8.109 4.779 -1.196 1.00 5.87 N ATOM 38 CA ILE A 3 -7.415 4.451 0.010 1.00 5.07 C ATOM 39 C ILE A 3 -6.201 5.290 0.220 1.00 4.01 C ATOM 40 O ILE A 3 -5.655 5.912 -0.690 1.00 4.61 O ATOM 41 CB ILE A 3 -7.164 3.000 0.299 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.457 2.363 -0.909 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.521 2.322 0.547 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.986 0.938 -0.622 1.00 10.83 C ATOM 0 H ILE A 3 -7.540 4.630 -2.029 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.153 4.711 0.769 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.529 2.880 1.177 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -7.137 2.354 -1.761 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.601 2.976 -1.191 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.366 1.264 0.760 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -9.014 2.795 1.397 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -9.147 2.426 -0.339 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -5.493 0.533 -1.506 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.284 0.948 0.212 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.844 0.316 -0.367 1.00 10.83 H new ATOM 56 N PHE A 4 -5.587 5.232 1.415 1.00 4.55 N ATOM 57 CA PHE A 4 -4.507 6.096 1.780 1.00 4.68 C ATOM 58 C PHE A 4 -3.375 5.345 2.390 1.00 5.30 C ATOM 59 O PHE A 4 -3.509 4.545 3.315 1.00 5.58 O ATOM 60 CB PHE A 4 -4.995 7.254 2.666 1.00 4.83 C ATOM 61 CG PHE A 4 -6.268 7.913 2.259 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.217 8.939 1.345 1.00 8.34 C ATOM 63 CD2 PHE A 4 -7.435 7.677 2.946 1.00 6.69 C ATOM 64 CE1 PHE A 4 -7.387 9.576 1.004 1.00 10.61 C ATOM 65 CE2 PHE A 4 -8.605 8.276 2.544 1.00 9.10 C ATOM 66 CZ PHE A 4 -8.588 9.281 1.606 1.00 8.90 C ATOM 0 H PHE A 4 -5.847 4.569 2.145 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.116 6.541 0.865 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.115 6.879 3.682 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.213 8.013 2.697 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.278 9.238 0.904 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -7.433 7.020 3.803 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -7.362 10.335 0.236 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -9.545 7.955 2.968 1.00 9.10 H new ATOM 0 HZ PHE A 4 -9.488 9.821 1.350 1.00 8.90 H new ATOM 76 N VAL A 5 -2.151 5.618 1.904 1.00 4.44 N ATOM 77 CA VAL A 5 -0.942 5.065 2.432 1.00 3.87 C ATOM 78 C VAL A 5 -0.322 6.202 3.167 1.00 4.93 C ATOM 79 O VAL A 5 -0.038 7.243 2.577 1.00 6.84 O ATOM 80 CB VAL A 5 -0.063 4.527 1.342 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.224 3.967 1.970 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.884 3.469 0.585 1.00 9.13 C ATOM 0 H VAL A 5 -1.997 6.246 1.115 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.112 4.208 3.084 1.00 3.87 H new ATOM 0 HB VAL A 5 0.249 5.293 0.632 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.870 3.573 1.185 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.744 4.762 2.504 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.971 3.168 2.667 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.282 3.049 -0.220 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.176 2.675 1.272 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.777 3.933 0.166 1.00 9.13 H new ATOM 92 N LYS A 6 -0.214 6.087 4.503 1.00 6.04 N ATOM 93 CA LYS A 6 0.599 6.979 5.271 1.00 6.12 C ATOM 94 C LYS A 6 2.027 6.565 5.169 1.00 6.57 C ATOM 95 O LYS A 6 2.451 5.411 5.216 1.00 5.76 O ATOM 96 CB LYS A 6 0.060 6.979 6.711 1.00 7.45 C ATOM 97 CG LYS A 6 -1.138 7.918 6.869 1.00 11.12 C ATOM 98 CD LYS A 6 -1.534 8.006 8.344 1.00 14.54 C ATOM 99 CE LYS A 6 -2.601 9.070 8.610 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.897 9.046 10.060 1.00 20.55 N ATOM 0 H LYS A 6 -0.692 5.373 5.053 1.00 6.04 H new ATOM 0 HA LYS A 6 0.554 8.001 4.895 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.232 5.967 6.990 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.852 7.282 7.396 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.888 8.909 6.490 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.978 7.553 6.278 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.905 7.036 8.674 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.649 8.229 8.940 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.245 10.055 8.307 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.501 8.864 8.031 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.621 9.760 10.278 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -3.247 8.104 10.327 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.030 9.258 10.595 1.00 20.55 H new ATOM 114 N THR A 7 2.912 7.576 5.108 1.00 7.41 N ATOM 115 CA THR A 7 4.329 7.383 5.070 1.00 7.48 C ATOM 116 C THR A 7 4.941 7.440 6.428 1.00 8.75 C ATOM 117 O THR A 7 4.209 7.556 7.409 1.00 8.58 O ATOM 118 CB THR A 7 5.078 8.192 4.054 1.00 9.61 C ATOM 119 OG1 THR A 7 5.201 9.554 4.436 1.00 11.78 O ATOM 120 CG2 THR A 7 4.411 8.164 2.668 1.00 9.17 C ATOM 0 H THR A 7 2.634 8.557 5.084 1.00 7.41 H new ATOM 0 HA THR A 7 4.444 6.365 4.699 1.00 7.48 H new ATOM 0 HB THR A 7 6.062 7.726 4.001 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.132 9.743 4.677 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.995 8.766 1.971 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.363 7.136 2.308 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.402 8.570 2.741 1.00 9.17 H new ATOM 128 N LEU A 8 6.273 7.343 6.580 1.00 9.84 N ATOM 129 CA LEU A 8 6.945 7.334 7.842 1.00 14.15 C ATOM 130 C LEU A 8 7.255 8.700 8.351 1.00 17.37 C ATOM 131 O LEU A 8 7.353 8.886 9.563 1.00 17.01 O ATOM 132 CB LEU A 8 8.239 6.503 7.825 1.00 16.63 C ATOM 133 CG LEU A 8 8.014 5.008 8.110 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.383 4.326 7.947 1.00 18.59 C ATOM 135 CD2 LEU A 8 7.496 4.693 9.524 1.00 19.31 C ATOM 0 H LEU A 8 6.911 7.267 5.787 1.00 9.84 H new ATOM 0 HA LEU A 8 6.233 6.864 8.520 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.718 6.611 6.852 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.929 6.906 8.566 1.00 16.63 H new ATOM 0 HG LEU A 8 7.247 4.653 7.422 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.282 3.258 8.139 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.747 4.480 6.931 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.091 4.757 8.655 1.00 18.59 H new ATOM 0 HD21 LEU A 8 7.367 3.616 9.633 1.00 19.31 H new ATOM 0 HD22 LEU A 8 8.214 5.049 10.262 1.00 19.31 H new ATOM 0 HD23 LEU A 8 6.539 5.190 9.680 1.00 19.31 H new ATOM 147 N THR A 9 7.395 9.698 7.460 1.00 18.33 N ATOM 148 CA THR A 9 7.322 11.099 7.736 1.00 19.24 C ATOM 149 C THR A 9 5.917 11.463 8.073 1.00 19.48 C ATOM 150 O THR A 9 5.562 12.024 9.109 1.00 23.14 O ATOM 151 CB THR A 9 7.811 12.064 6.696 1.00 18.97 C ATOM 152 OG1 THR A 9 7.439 11.566 5.419 1.00 20.24 O ATOM 153 CG2 THR A 9 9.349 12.054 6.662 1.00 19.70 C ATOM 0 H THR A 9 7.572 9.510 6.473 1.00 18.33 H new ATOM 0 HA THR A 9 8.028 11.214 8.559 1.00 19.24 H new ATOM 0 HB THR A 9 7.405 13.050 6.921 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.748 12.184 4.724 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.701 12.756 5.906 1.00 19.70 H new ATOM 0 HG22 THR A 9 9.736 12.348 7.638 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.701 11.052 6.418 1.00 19.70 H new ATOM 161 N GLY A 10 5.011 11.121 7.140 1.00 19.43 N ATOM 162 CA GLY A 10 3.607 11.087 7.410 1.00 18.74 C ATOM 163 C GLY A 10 2.814 11.936 6.477 1.00 17.62 C ATOM 164 O GLY A 10 2.198 12.910 6.906 1.00 19.74 O ATOM 0 H GLY A 10 5.256 10.864 6.184 1.00 19.43 H new ATOM 0 HA2 GLY A 10 3.255 10.058 7.344 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.431 11.419 8.433 1.00 18.74 H new ATOM 168 N LYS A 11 2.934 11.648 5.169 1.00 13.56 N ATOM 169 CA LYS A 11 2.140 12.235 4.135 1.00 11.91 C ATOM 170 C LYS A 11 1.045 11.353 3.641 1.00 10.18 C ATOM 171 O LYS A 11 1.200 10.143 3.483 1.00 9.10 O ATOM 172 CB LYS A 11 2.863 12.818 2.909 1.00 13.43 C ATOM 173 CG LYS A 11 3.457 11.741 1.999 1.00 16.69 C ATOM 174 CD LYS A 11 4.277 12.342 0.856 1.00 17.92 C ATOM 175 CE LYS A 11 4.520 11.317 -0.254 1.00 20.81 C ATOM 176 NZ LYS A 11 5.610 11.738 -1.162 1.00 21.93 N ATOM 0 H LYS A 11 3.615 10.976 4.816 1.00 13.56 H new ATOM 0 HA LYS A 11 1.743 13.086 4.688 1.00 11.91 H new ATOM 0 HB2 LYS A 11 2.163 13.425 2.335 1.00 13.43 H new ATOM 0 HB3 LYS A 11 3.659 13.482 3.245 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.090 11.077 2.589 1.00 16.69 H new ATOM 0 HG3 LYS A 11 2.653 11.132 1.586 1.00 16.69 H new ATOM 0 HD2 LYS A 11 3.755 13.207 0.447 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.233 12.699 1.240 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.769 10.353 0.190 1.00 20.81 H new ATOM 0 HE3 LYS A 11 3.603 11.177 -0.827 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.206 12.055 -2.066 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.141 12.520 -0.728 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.250 10.936 -1.331 1.00 21.93 H new ATOM 190 N THR A 12 -0.091 11.911 3.186 1.00 9.63 N ATOM 191 CA THR A 12 -1.020 11.145 2.415 1.00 9.85 C ATOM 192 C THR A 12 -0.675 10.841 0.998 1.00 11.66 C ATOM 193 O THR A 12 -0.465 11.737 0.182 1.00 12.33 O ATOM 194 CB THR A 12 -2.387 11.762 2.388 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.992 12.027 3.645 1.00 10.91 O ATOM 196 CG2 THR A 12 -3.332 10.703 1.795 1.00 9.63 C ATOM 0 H THR A 12 -0.364 12.880 3.349 1.00 9.63 H new ATOM 0 HA THR A 12 -0.982 10.202 2.961 1.00 9.85 H new ATOM 0 HB THR A 12 -2.254 12.703 1.854 1.00 10.85 H new ATOM 0 HG1 THR A 12 -3.875 12.428 3.505 1.00 10.91 H new ATOM 0 HG21 THR A 12 -4.345 11.102 1.753 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.002 10.443 0.789 1.00 9.63 H new ATOM 0 HG23 THR A 12 -3.319 9.812 2.422 1.00 9.63 H new ATOM 204 N ILE A 13 -0.461 9.546 0.705 1.00 10.42 N ATOM 205 CA ILE A 13 -0.521 9.048 -0.634 1.00 11.84 C ATOM 206 C ILE A 13 -1.873 8.470 -0.878 1.00 10.55 C ATOM 207 O ILE A 13 -2.361 7.615 -0.141 1.00 11.92 O ATOM 208 CB ILE A 13 0.495 8.006 -0.994 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.917 8.517 -0.706 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.411 7.757 -2.509 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.851 7.313 -0.603 1.00 16.46 C ATOM 0 H ILE A 13 -0.244 8.836 1.405 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.300 9.912 -1.261 1.00 11.84 H new ATOM 0 HB ILE A 13 0.295 7.105 -0.413 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.247 9.186 -1.500 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.933 9.090 0.221 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.143 7.001 -2.795 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.590 7.409 -2.766 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.620 8.684 -3.042 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.865 7.656 -0.399 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.518 6.662 0.206 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.837 6.760 -1.542 1.00 16.46 H new ATOM 223 N THR A 14 -2.557 8.979 -1.918 1.00 9.39 N ATOM 224 CA THR A 14 -3.950 8.694 -2.077 1.00 9.63 C ATOM 225 C THR A 14 -3.964 7.813 -3.278 1.00 11.20 C ATOM 226 O THR A 14 -3.427 8.185 -4.320 1.00 11.63 O ATOM 227 CB THR A 14 -4.749 9.925 -2.386 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.786 10.793 -1.263 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.228 9.551 -2.576 1.00 11.66 C ATOM 0 H THR A 14 -2.154 9.578 -2.638 1.00 9.39 H new ATOM 0 HA THR A 14 -4.383 8.264 -1.173 1.00 9.63 H new ATOM 0 HB THR A 14 -4.291 10.380 -3.264 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.444 10.463 -0.616 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.804 10.449 -2.800 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.322 8.844 -3.401 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.608 9.095 -1.662 1.00 11.66 H new ATOM 237 N LEU A 15 -4.468 6.567 -3.219 1.00 8.29 N ATOM 238 CA LEU A 15 -4.605 5.653 -4.310 1.00 9.03 C ATOM 239 C LEU A 15 -6.025 5.333 -4.629 1.00 8.59 C ATOM 240 O LEU A 15 -6.833 5.295 -3.703 1.00 7.79 O ATOM 241 CB LEU A 15 -3.863 4.317 -4.137 1.00 11.08 C ATOM 242 CG LEU A 15 -2.326 4.383 -4.112 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.640 3.030 -3.858 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.836 4.993 -5.436 1.00 15.88 C ATOM 0 H LEU A 15 -4.805 6.170 -2.342 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.141 6.203 -5.129 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.200 3.858 -3.208 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.163 3.653 -4.948 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.047 5.009 -3.264 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.558 3.165 -3.856 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.958 2.636 -2.893 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.917 2.328 -4.645 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.747 5.046 -5.431 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.166 4.370 -6.268 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.247 5.996 -5.549 1.00 15.88 H new ATOM 256 N GLU A 16 -6.295 5.112 -5.928 1.00 11.04 N ATOM 257 CA GLU A 16 -7.566 4.929 -6.559 1.00 11.50 C ATOM 258 C GLU A 16 -7.551 3.514 -7.025 1.00 10.13 C ATOM 259 O GLU A 16 -6.827 3.119 -7.937 1.00 9.83 O ATOM 260 CB GLU A 16 -7.740 5.832 -7.791 1.00 17.22 C ATOM 261 CG GLU A 16 -8.025 7.291 -7.428 1.00 23.33 C ATOM 262 CD GLU A 16 -8.088 8.251 -8.607 1.00 26.99 C ATOM 263 OE1 GLU A 16 -7.667 7.779 -9.698 1.00 28.90 O ATOM 264 OE2 GLU A 16 -8.553 9.406 -8.419 1.00 28.86 O ATOM 0 H GLU A 16 -5.537 5.056 -6.608 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.373 5.170 -5.867 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -6.837 5.785 -8.400 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.557 5.449 -8.403 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.973 7.337 -6.892 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -7.253 7.635 -6.740 1.00 23.33 H new ATOM 271 N VAL A 17 -8.286 2.695 -6.252 1.00 8.99 N ATOM 272 CA VAL A 17 -8.174 1.275 -6.375 1.00 8.85 C ATOM 273 C VAL A 17 -9.537 0.707 -6.574 1.00 8.04 C ATOM 274 O VAL A 17 -10.467 1.412 -6.185 1.00 8.99 O ATOM 275 CB VAL A 17 -7.591 0.541 -5.204 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.146 0.985 -4.921 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.383 0.549 -3.886 1.00 10.54 C ATOM 0 H VAL A 17 -8.952 3.012 -5.548 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.486 1.135 -7.209 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.638 -0.492 -5.548 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.756 0.432 -4.066 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.526 0.786 -5.795 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.130 2.052 -4.701 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.840 -0.020 -3.132 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.510 1.576 -3.544 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.362 0.097 -4.047 1.00 10.54 H new ATOM 287 N GLU A 18 -9.714 -0.578 -6.929 1.00 7.29 N ATOM 288 CA GLU A 18 -10.896 -1.376 -6.823 1.00 7.08 C ATOM 289 C GLU A 18 -10.537 -2.432 -5.835 1.00 6.45 C ATOM 290 O GLU A 18 -9.362 -2.777 -5.718 1.00 5.28 O ATOM 291 CB GLU A 18 -11.335 -1.976 -8.169 1.00 10.28 C ATOM 292 CG GLU A 18 -12.005 -0.992 -9.131 1.00 12.65 C ATOM 293 CD GLU A 18 -13.364 -0.499 -8.655 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.290 -1.296 -8.346 1.00 18.17 O ATOM 295 OE2 GLU A 18 -13.586 0.740 -8.625 1.00 14.33 O ATOM 0 H GLU A 18 -8.945 -1.112 -7.333 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.754 -0.782 -6.509 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.461 -2.403 -8.661 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.025 -2.797 -7.975 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.348 -0.135 -9.275 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.122 -1.471 -10.103 1.00 12.65 H new ATOM 302 N PRO A 19 -11.483 -3.061 -5.204 1.00 7.24 N ATOM 303 CA PRO A 19 -11.063 -3.845 -4.079 1.00 7.07 C ATOM 304 C PRO A 19 -10.775 -5.228 -4.552 1.00 6.65 C ATOM 305 O PRO A 19 -10.320 -6.101 -3.815 1.00 6.37 O ATOM 306 CB PRO A 19 -12.204 -3.797 -3.064 1.00 7.61 C ATOM 307 CG PRO A 19 -13.426 -3.381 -3.898 1.00 8.16 C ATOM 308 CD PRO A 19 -12.833 -2.544 -5.042 1.00 7.49 C ATOM 0 HA PRO A 19 -10.154 -3.469 -3.609 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.356 -4.766 -2.589 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.001 -3.080 -2.269 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.964 -4.250 -4.277 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.134 -2.801 -3.306 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.414 -2.654 -5.958 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.825 -1.482 -4.795 1.00 7.49 H new ATOM 316 N SER A 20 -11.044 -5.503 -5.841 1.00 6.80 N ATOM 317 CA SER A 20 -10.556 -6.634 -6.568 1.00 6.28 C ATOM 318 C SER A 20 -9.116 -6.639 -6.951 1.00 8.45 C ATOM 319 O SER A 20 -8.636 -7.711 -7.317 1.00 7.26 O ATOM 320 CB SER A 20 -11.383 -7.082 -7.785 1.00 8.57 C ATOM 321 OG SER A 20 -12.705 -7.333 -7.330 1.00 11.13 O ATOM 0 H SER A 20 -11.638 -4.899 -6.409 1.00 6.80 H new ATOM 0 HA SER A 20 -10.685 -7.366 -5.771 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.382 -6.311 -8.555 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.954 -7.979 -8.232 1.00 8.57 H new ATOM 0 HG SER A 20 -13.261 -7.620 -8.084 1.00 11.13 H new ATOM 327 N ASP A 21 -8.354 -5.537 -6.831 1.00 7.50 N ATOM 328 CA ASP A 21 -6.987 -5.437 -7.238 1.00 7.70 C ATOM 329 C ASP A 21 -6.051 -5.943 -6.195 1.00 7.08 C ATOM 330 O ASP A 21 -6.363 -6.090 -5.014 1.00 8.11 O ATOM 331 CB ASP A 21 -6.590 -4.038 -7.739 1.00 11.00 C ATOM 332 CG ASP A 21 -7.565 -3.640 -8.838 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.882 -4.540 -9.662 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.908 -2.433 -8.953 1.00 14.36 O ATOM 0 H ASP A 21 -8.711 -4.670 -6.429 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.895 -6.094 -8.103 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.621 -3.317 -6.922 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.569 -4.045 -8.119 1.00 11.00 H new ATOM 339 N THR A 22 -4.816 -6.294 -6.597 1.00 5.37 N ATOM 340 CA THR A 22 -3.853 -6.991 -5.803 1.00 6.01 C ATOM 341 C THR A 22 -2.950 -5.980 -5.183 1.00 8.01 C ATOM 342 O THR A 22 -2.857 -4.810 -5.549 1.00 8.11 O ATOM 343 CB THR A 22 -2.993 -7.971 -6.545 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.443 -7.360 -7.702 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.878 -9.079 -7.141 1.00 9.65 C ATOM 0 H THR A 22 -4.470 -6.078 -7.532 1.00 5.37 H new ATOM 0 HA THR A 22 -4.427 -7.573 -5.083 1.00 6.01 H new ATOM 0 HB THR A 22 -2.240 -8.331 -5.844 1.00 8.92 H new ATOM 0 HG1 THR A 22 -1.882 -8.007 -8.178 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.254 -9.792 -7.681 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.406 -9.594 -6.339 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.601 -8.638 -7.827 1.00 9.65 H new ATOM 353 N ILE A 23 -2.300 -6.284 -4.045 1.00 8.32 N ATOM 354 CA ILE A 23 -1.476 -5.408 -3.271 1.00 9.92 C ATOM 355 C ILE A 23 -0.251 -5.148 -4.078 1.00 10.01 C ATOM 356 O ILE A 23 0.296 -4.047 -4.120 1.00 8.71 O ATOM 357 CB ILE A 23 -1.113 -5.977 -1.932 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.374 -6.179 -1.075 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.000 -5.177 -1.234 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.176 -4.892 -0.890 1.00 12.30 C ATOM 0 H ILE A 23 -2.356 -7.216 -3.635 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.024 -4.490 -3.058 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.678 -6.965 -2.084 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.008 -6.933 -1.542 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.085 -6.566 -0.098 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.224 -5.631 -0.269 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.896 -5.182 -1.855 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.330 -4.149 -1.083 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.054 -5.095 -0.277 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.555 -4.144 -0.397 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.492 -4.517 -1.864 1.00 12.30 H new ATOM 372 N GLU A 24 0.247 -6.078 -4.913 1.00 9.54 N ATOM 373 CA GLU A 24 1.227 -5.976 -5.950 1.00 11.81 C ATOM 374 C GLU A 24 0.909 -4.886 -6.915 1.00 11.14 C ATOM 375 O GLU A 24 1.771 -4.091 -7.286 1.00 10.62 O ATOM 376 CB GLU A 24 1.333 -7.382 -6.564 1.00 19.24 C ATOM 377 CG GLU A 24 2.595 -7.674 -7.378 1.00 27.76 C ATOM 378 CD GLU A 24 2.535 -9.041 -8.045 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.575 -9.391 -8.783 1.00 34.80 O ATOM 380 OE2 GLU A 24 3.486 -9.822 -7.774 1.00 36.51 O ATOM 0 H GLU A 24 -0.091 -7.038 -4.846 1.00 9.54 H new ATOM 0 HA GLU A 24 2.204 -5.677 -5.571 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.269 -8.113 -5.758 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.467 -7.541 -7.207 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.723 -6.904 -8.139 1.00 27.76 H new ATOM 0 HG3 GLU A 24 3.467 -7.626 -6.726 1.00 27.76 H new ATOM 387 N ASN A 25 -0.367 -4.672 -7.283 1.00 9.43 N ATOM 388 CA ASN A 25 -0.873 -3.566 -8.035 1.00 10.96 C ATOM 389 C ASN A 25 -0.969 -2.320 -7.223 1.00 9.68 C ATOM 390 O ASN A 25 -0.727 -1.232 -7.742 1.00 9.33 O ATOM 391 CB ASN A 25 -2.232 -3.917 -8.662 1.00 16.78 C ATOM 392 CG ASN A 25 -2.610 -2.916 -9.745 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.587 -2.191 -9.567 1.00 25.66 O ATOM 394 ND2 ASN A 25 -1.862 -2.928 -10.881 1.00 24.70 N ATOM 0 H ASN A 25 -1.105 -5.329 -7.032 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.157 -3.367 -8.833 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.192 -4.920 -9.087 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.001 -3.929 -7.889 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.100 -2.308 -11.655 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.063 -3.557 -10.959 1.00 24.70 H new ATOM 401 N VAL A 26 -1.252 -2.323 -5.908 1.00 6.52 N ATOM 402 CA VAL A 26 -1.280 -1.155 -5.084 1.00 5.53 C ATOM 403 C VAL A 26 0.092 -0.640 -4.812 1.00 4.42 C ATOM 404 O VAL A 26 0.269 0.565 -4.983 1.00 3.40 O ATOM 405 CB VAL A 26 -1.942 -1.420 -3.764 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.757 -0.323 -2.702 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.456 -1.557 -4.000 1.00 8.12 C ATOM 0 H VAL A 26 -1.471 -3.178 -5.397 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.852 -0.412 -5.641 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.466 -2.322 -3.378 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.274 -0.612 -1.787 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.695 -0.194 -2.494 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.171 0.615 -3.072 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.956 -1.750 -3.051 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.842 -0.634 -4.432 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.644 -2.384 -4.684 1.00 8.12 H new ATOM 417 N LYS A 27 1.046 -1.549 -4.545 1.00 2.64 N ATOM 418 CA LYS A 27 2.434 -1.205 -4.553 1.00 4.14 C ATOM 419 C LYS A 27 3.076 -0.836 -5.845 1.00 5.58 C ATOM 420 O LYS A 27 3.992 -0.016 -5.790 1.00 4.11 O ATOM 421 CB LYS A 27 3.216 -2.397 -3.975 1.00 3.97 C ATOM 422 CG LYS A 27 2.843 -2.726 -2.528 1.00 7.45 C ATOM 423 CD LYS A 27 3.630 -3.903 -1.950 1.00 9.02 C ATOM 424 CE LYS A 27 5.156 -3.789 -1.932 1.00 12.90 C ATOM 425 NZ LYS A 27 5.684 -5.089 -1.461 1.00 15.47 N ATOM 0 H LYS A 27 0.855 -2.526 -4.323 1.00 2.64 H new ATOM 0 HA LYS A 27 2.471 -0.285 -3.970 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.038 -3.274 -4.597 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.283 -2.181 -4.027 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.013 -1.846 -1.908 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.778 -2.951 -2.477 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.292 -4.064 -0.926 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.366 -4.796 -2.517 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.537 -3.556 -2.927 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.474 -2.982 -1.272 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 6.656 -4.963 -1.113 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.084 -5.449 -0.691 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.683 -5.769 -2.248 1.00 15.47 H new ATOM 439 N ALA A 28 2.556 -1.255 -7.012 1.00 6.61 N ATOM 440 CA ALA A 28 3.087 -0.812 -8.264 1.00 7.74 C ATOM 441 C ALA A 28 2.768 0.603 -8.604 1.00 9.17 C ATOM 442 O ALA A 28 3.532 1.279 -9.292 1.00 11.45 O ATOM 443 CB ALA A 28 2.541 -1.780 -9.327 1.00 7.68 C ATOM 0 H ALA A 28 1.769 -1.899 -7.089 1.00 6.61 H new ATOM 0 HA ALA A 28 4.176 -0.824 -8.213 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.915 -1.490 -10.309 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.869 -2.794 -9.099 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.452 -1.743 -9.328 1.00 7.68 H new ATOM 449 N LYS A 29 1.594 1.097 -8.173 1.00 8.96 N ATOM 450 CA LYS A 29 1.244 2.481 -8.088 1.00 7.90 C ATOM 451 C LYS A 29 2.144 3.273 -7.203 1.00 6.92 C ATOM 452 O LYS A 29 2.487 4.422 -7.476 1.00 6.87 O ATOM 453 CB LYS A 29 -0.191 2.861 -7.687 1.00 10.28 C ATOM 454 CG LYS A 29 -1.245 2.106 -8.499 1.00 14.94 C ATOM 455 CD LYS A 29 -2.654 2.216 -7.913 1.00 19.69 C ATOM 456 CE LYS A 29 -3.768 1.359 -8.518 1.00 22.63 C ATOM 457 NZ LYS A 29 -3.732 1.402 -9.997 1.00 24.98 N ATOM 0 H LYS A 29 0.838 0.487 -7.863 1.00 8.96 H new ATOM 0 HA LYS A 29 1.356 2.732 -9.143 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.336 2.653 -6.627 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.331 3.933 -7.823 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.252 2.491 -9.519 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.964 1.054 -8.557 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.591 1.976 -6.852 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.962 3.259 -7.986 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.663 0.329 -8.179 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.736 1.714 -8.165 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.529 0.854 -10.380 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.805 2.389 -10.317 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -2.837 0.994 -10.334 1.00 24.98 H new ATOM 471 N ILE A 30 2.574 2.750 -6.041 1.00 4.57 N ATOM 472 CA ILE A 30 3.654 3.274 -5.264 1.00 5.58 C ATOM 473 C ILE A 30 4.956 3.454 -5.966 1.00 7.26 C ATOM 474 O ILE A 30 5.654 4.457 -5.832 1.00 9.46 O ATOM 475 CB ILE A 30 3.787 2.674 -3.896 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.434 2.786 -3.172 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.781 3.471 -3.035 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.490 2.068 -1.824 1.00 2.00 C ATOM 0 H ILE A 30 2.148 1.922 -5.624 1.00 4.57 H new ATOM 0 HA ILE A 30 3.325 4.300 -5.101 1.00 5.58 H new ATOM 0 HB ILE A 30 4.121 1.644 -4.019 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.180 3.835 -3.022 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.647 2.353 -3.789 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.857 3.013 -2.049 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.761 3.468 -3.513 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.431 4.498 -2.932 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.525 2.156 -1.324 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.722 1.015 -1.982 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.263 2.520 -1.203 1.00 2.00 H new ATOM 490 N GLN A 31 5.351 2.458 -6.780 1.00 7.06 N ATOM 491 CA GLN A 31 6.543 2.442 -7.569 1.00 8.67 C ATOM 492 C GLN A 31 6.393 3.500 -8.608 1.00 10.90 C ATOM 493 O GLN A 31 7.356 4.211 -8.893 1.00 9.63 O ATOM 494 CB GLN A 31 6.818 1.099 -8.268 1.00 9.12 C ATOM 495 CG GLN A 31 8.144 1.119 -9.033 1.00 10.76 C ATOM 496 CD GLN A 31 8.354 -0.224 -9.717 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.499 -1.103 -9.818 1.00 14.48 O ATOM 498 NE2 GLN A 31 9.596 -0.411 -10.239 1.00 14.76 N ATOM 0 H GLN A 31 4.799 1.608 -6.893 1.00 7.06 H new ATOM 0 HA GLN A 31 7.387 2.611 -6.900 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.838 0.300 -7.526 1.00 9.12 H new ATOM 0 HB3 GLN A 31 6.004 0.874 -8.957 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.137 1.919 -9.773 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.968 1.324 -8.349 1.00 10.76 H new ATOM 0 HE21 GLN A 31 10.301 0.321 -10.152 1.00 14.76 H new ATOM 0 HE22 GLN A 31 9.822 -1.283 -10.717 1.00 14.76 H new ATOM 507 N ASP A 32 5.227 3.659 -9.258 1.00 10.93 N ATOM 508 CA ASP A 32 5.033 4.668 -10.253 1.00 14.01 C ATOM 509 C ASP A 32 5.199 6.052 -9.726 1.00 14.04 C ATOM 510 O ASP A 32 6.074 6.800 -10.160 1.00 13.39 O ATOM 511 CB ASP A 32 3.624 4.480 -10.840 1.00 18.01 C ATOM 512 CG ASP A 32 3.420 5.270 -12.125 1.00 24.33 C ATOM 513 OD1 ASP A 32 4.397 5.573 -12.861 1.00 25.17 O ATOM 514 OD2 ASP A 32 2.250 5.684 -12.340 1.00 26.29 O ATOM 0 H ASP A 32 4.405 3.078 -9.091 1.00 10.93 H new ATOM 0 HA ASP A 32 5.800 4.552 -11.019 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.454 3.422 -11.037 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.882 4.791 -10.104 1.00 18.01 H new ATOM 519 N LYS A 33 4.375 6.416 -8.727 1.00 14.22 N ATOM 520 CA LYS A 33 4.250 7.689 -8.087 1.00 14.00 C ATOM 521 C LYS A 33 5.516 8.110 -7.423 1.00 12.37 C ATOM 522 O LYS A 33 6.193 9.059 -7.812 1.00 12.17 O ATOM 523 CB LYS A 33 3.057 7.595 -7.121 1.00 18.62 C ATOM 524 CG LYS A 33 1.726 7.504 -7.870 1.00 24.00 C ATOM 525 CD LYS A 33 0.558 7.468 -6.883 1.00 27.61 C ATOM 526 CE LYS A 33 -0.834 7.961 -7.286 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.148 7.291 -8.568 1.00 30.06 N ATOM 0 H LYS A 33 3.725 5.740 -8.325 1.00 14.22 H new ATOM 0 HA LYS A 33 4.061 8.473 -8.821 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.175 6.720 -6.482 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.048 8.468 -6.468 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.619 8.358 -8.538 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.712 6.609 -8.492 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.448 6.434 -6.557 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.861 8.046 -6.010 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.572 7.711 -6.524 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.847 9.045 -7.399 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.142 7.467 -8.817 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.532 7.667 -9.316 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.991 6.267 -8.472 1.00 30.06 H new ATOM 541 N GLU A 34 5.831 7.436 -6.302 1.00 10.11 N ATOM 542 CA GLU A 34 6.930 7.837 -5.480 1.00 10.07 C ATOM 543 C GLU A 34 8.257 7.443 -6.030 1.00 9.32 C ATOM 544 O GLU A 34 9.193 8.240 -5.986 1.00 11.61 O ATOM 545 CB GLU A 34 6.702 7.224 -4.088 1.00 14.77 C ATOM 546 CG GLU A 34 5.502 7.669 -3.250 1.00 18.75 C ATOM 547 CD GLU A 34 5.655 9.127 -2.838 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.600 9.527 -2.107 1.00 25.19 O ATOM 549 OE2 GLU A 34 4.755 9.925 -3.210 1.00 21.95 O ATOM 0 H GLU A 34 5.326 6.616 -5.966 1.00 10.11 H new ATOM 0 HA GLU A 34 6.960 8.926 -5.435 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.627 6.144 -4.216 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.599 7.413 -3.498 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.583 7.540 -3.822 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.416 7.041 -2.363 1.00 18.75 H new ATOM 556 N GLY A 35 8.423 6.206 -6.530 1.00 7.22 N ATOM 557 CA GLY A 35 9.604 5.578 -7.036 1.00 6.29 C ATOM 558 C GLY A 35 10.330 4.662 -6.113 1.00 6.93 C ATOM 559 O GLY A 35 11.537 4.779 -5.905 1.00 7.41 O ATOM 0 H GLY A 35 7.627 5.570 -6.584 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.332 5.014 -7.929 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.295 6.360 -7.351 1.00 6.29 H new ATOM 563 N ILE A 36 9.572 3.822 -5.386 1.00 5.86 N ATOM 564 CA ILE A 36 10.114 2.874 -4.462 1.00 6.07 C ATOM 565 C ILE A 36 9.923 1.478 -4.948 1.00 6.36 C ATOM 566 O ILE A 36 8.800 1.098 -5.276 1.00 6.18 O ATOM 567 CB ILE A 36 9.443 2.890 -3.121 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.290 4.327 -2.595 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.331 2.129 -2.122 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.583 4.408 -1.242 1.00 9.49 C ATOM 0 H ILE A 36 8.554 3.801 -5.442 1.00 5.86 H new ATOM 0 HA ILE A 36 11.162 3.163 -4.377 1.00 6.07 H new ATOM 0 HB ILE A 36 8.459 2.434 -3.225 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.277 4.781 -2.508 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.732 4.915 -3.324 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.858 2.131 -1.140 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.461 1.101 -2.460 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.304 2.615 -2.057 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.510 5.450 -0.932 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.583 3.984 -1.328 1.00 9.49 H new ATOM 0 HD13 ILE A 36 9.152 3.848 -0.500 1.00 9.49 H new ATOM 582 N PRO A 37 10.935 0.705 -5.208 1.00 8.65 N ATOM 583 CA PRO A 37 10.661 -0.591 -5.759 1.00 9.18 C ATOM 584 C PRO A 37 10.187 -1.602 -4.772 1.00 9.85 C ATOM 585 O PRO A 37 10.412 -1.563 -3.563 1.00 8.51 O ATOM 586 CB PRO A 37 11.995 -1.057 -6.336 1.00 11.42 C ATOM 587 CG PRO A 37 12.955 -0.414 -5.323 1.00 9.27 C ATOM 588 CD PRO A 37 12.354 0.970 -5.028 1.00 8.33 C ATOM 0 HA PRO A 37 9.851 -0.504 -6.483 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.082 -2.143 -6.363 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.159 -0.699 -7.352 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.030 -1.013 -4.416 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.961 -0.328 -5.733 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.584 1.312 -4.019 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.721 1.733 -5.715 1.00 8.33 H new ATOM 596 N PRO A 38 9.552 -2.662 -5.175 1.00 8.71 N ATOM 597 CA PRO A 38 8.676 -3.324 -4.253 1.00 9.08 C ATOM 598 C PRO A 38 9.419 -4.310 -3.419 1.00 9.28 C ATOM 599 O PRO A 38 8.765 -4.921 -2.575 1.00 6.50 O ATOM 600 CB PRO A 38 7.709 -3.989 -5.229 1.00 10.31 C ATOM 601 CG PRO A 38 8.572 -4.196 -6.484 1.00 10.81 C ATOM 602 CD PRO A 38 9.150 -2.774 -6.568 1.00 12.00 C ATOM 0 HA PRO A 38 8.193 -2.679 -3.519 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.329 -4.934 -4.840 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.844 -3.358 -5.433 1.00 10.31 H new ATOM 0 HG2 PRO A 38 9.337 -4.961 -6.355 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.989 -4.473 -7.362 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.985 -2.690 -7.264 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.413 -2.028 -6.863 1.00 12.00 H new ATOM 610 N ASP A 39 10.731 -4.579 -3.547 1.00 11.20 N ATOM 611 CA ASP A 39 11.555 -5.271 -2.606 1.00 14.96 C ATOM 612 C ASP A 39 12.158 -4.349 -1.603 1.00 13.99 C ATOM 613 O ASP A 39 12.826 -4.794 -0.671 1.00 13.75 O ATOM 614 CB ASP A 39 12.743 -5.993 -3.264 1.00 24.16 C ATOM 615 CG ASP A 39 12.149 -7.145 -4.062 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.511 -8.092 -3.531 1.00 34.22 O ATOM 617 OD2 ASP A 39 12.104 -6.966 -5.309 1.00 35.55 O ATOM 0 H ASP A 39 11.254 -4.289 -4.373 1.00 11.20 H new ATOM 0 HA ASP A 39 10.877 -5.986 -2.140 1.00 14.96 H new ATOM 0 HB2 ASP A 39 13.299 -5.316 -3.912 1.00 24.16 H new ATOM 0 HB3 ASP A 39 13.441 -6.360 -2.512 1.00 24.16 H new ATOM 622 N GLN A 40 11.922 -3.028 -1.681 1.00 11.60 N ATOM 623 CA GLN A 40 12.261 -2.057 -0.687 1.00 10.76 C ATOM 624 C GLN A 40 11.194 -1.598 0.246 1.00 8.01 C ATOM 625 O GLN A 40 11.436 -1.247 1.400 1.00 8.96 O ATOM 626 CB GLN A 40 12.884 -0.777 -1.270 1.00 11.14 C ATOM 627 CG GLN A 40 13.800 0.071 -0.385 1.00 14.85 C ATOM 628 CD GLN A 40 15.034 -0.639 0.152 1.00 16.11 C ATOM 629 OE1 GLN A 40 15.121 -1.013 1.321 1.00 20.52 O ATOM 630 NE2 GLN A 40 16.086 -0.844 -0.686 1.00 18.16 N ATOM 0 H GLN A 40 11.464 -2.611 -2.492 1.00 11.60 H new ATOM 0 HA GLN A 40 12.968 -2.652 -0.109 1.00 10.76 H new ATOM 0 HB2 GLN A 40 13.453 -1.061 -2.155 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.068 -0.138 -1.607 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.123 0.942 -0.956 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.219 0.441 0.460 1.00 14.85 H new ATOM 0 HE21 GLN A 40 16.030 -0.540 -1.658 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.930 -1.302 -0.342 1.00 18.16 H new ATOM 639 N GLN A 41 9.951 -1.592 -0.267 1.00 6.52 N ATOM 640 CA GLN A 41 8.766 -1.134 0.389 1.00 3.87 C ATOM 641 C GLN A 41 7.860 -2.260 0.749 1.00 4.79 C ATOM 642 O GLN A 41 7.859 -3.284 0.068 1.00 6.34 O ATOM 643 CB GLN A 41 7.914 -0.169 -0.452 1.00 4.20 C ATOM 644 CG GLN A 41 7.716 -0.622 -1.900 1.00 3.20 C ATOM 645 CD GLN A 41 6.443 -0.120 -2.566 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.413 -0.299 -1.918 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.419 0.333 -3.849 1.00 7.13 N ATOM 0 H GLN A 41 9.762 -1.933 -1.210 1.00 6.52 H new ATOM 0 HA GLN A 41 9.150 -0.617 1.269 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.938 -0.055 0.020 1.00 4.20 H new ATOM 0 HB3 GLN A 41 8.386 0.814 -0.450 1.00 4.20 H new ATOM 0 HG2 GLN A 41 8.571 -0.289 -2.488 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.716 -1.712 -1.927 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.292 0.470 -4.358 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.528 0.535 -4.302 1.00 7.13 H new ATOM 656 N ARG A 42 7.065 -2.048 1.813 1.00 5.73 N ATOM 657 CA ARG A 42 6.157 -3.004 2.366 1.00 6.97 C ATOM 658 C ARG A 42 5.009 -2.235 2.926 1.00 7.15 C ATOM 659 O ARG A 42 5.162 -1.079 3.318 1.00 7.33 O ATOM 660 CB ARG A 42 6.726 -3.840 3.525 1.00 13.23 C ATOM 661 CG ARG A 42 7.697 -4.948 3.113 1.00 21.27 C ATOM 662 CD ARG A 42 8.420 -5.566 4.312 1.00 26.14 C ATOM 663 NE ARG A 42 9.046 -6.829 3.831 1.00 32.26 N ATOM 664 CZ ARG A 42 10.017 -7.497 4.519 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.488 -7.155 5.754 1.00 35.30 N ATOM 666 NH2 ARG A 42 10.527 -8.619 3.932 1.00 36.39 N ATOM 0 H ARG A 42 7.056 -1.160 2.315 1.00 5.73 H new ATOM 0 HA ARG A 42 5.903 -3.697 1.564 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.236 -3.171 4.218 1.00 13.23 H new ATOM 0 HB3 ARG A 42 5.896 -4.290 4.069 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.151 -5.727 2.581 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.433 -4.543 2.418 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.176 -4.884 4.702 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.721 -5.766 5.124 1.00 26.14 H new ATOM 0 HE ARG A 42 8.732 -7.215 2.940 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.109 -6.340 6.236 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.218 -7.715 6.194 1.00 35.30 H new ATOM 0 HH21 ARG A 42 10.180 -8.921 3.022 1.00 36.39 H new ATOM 0 HH22 ARG A 42 11.255 -9.155 4.404 1.00 36.39 H new ATOM 680 N LEU A 43 3.832 -2.880 3.008 1.00 4.65 N ATOM 681 CA LEU A 43 2.691 -2.224 3.567 1.00 3.51 C ATOM 682 C LEU A 43 2.285 -3.031 4.752 1.00 5.56 C ATOM 683 O LEU A 43 2.467 -4.247 4.788 1.00 4.19 O ATOM 684 CB LEU A 43 1.512 -2.066 2.591 1.00 3.74 C ATOM 685 CG LEU A 43 1.804 -1.038 1.485 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.810 -1.139 0.315 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.761 0.415 1.987 1.00 9.55 C ATOM 0 H LEU A 43 3.671 -3.837 2.694 1.00 4.65 H new ATOM 0 HA LEU A 43 2.965 -1.202 3.829 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.287 -3.031 2.137 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.624 -1.759 3.144 1.00 3.74 H new ATOM 0 HG LEU A 43 2.812 -1.284 1.152 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.059 -0.393 -0.439 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.867 -2.134 -0.126 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.202 -0.962 0.681 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.975 1.092 1.160 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.771 0.633 2.387 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.507 0.552 2.770 1.00 9.55 H new ATOM 699 N ILE A 44 1.725 -2.313 5.741 1.00 4.58 N ATOM 700 CA ILE A 44 1.118 -2.913 6.888 1.00 5.55 C ATOM 701 C ILE A 44 -0.258 -2.354 7.012 1.00 5.46 C ATOM 702 O ILE A 44 -0.449 -1.147 6.876 1.00 6.04 O ATOM 703 CB ILE A 44 1.889 -2.591 8.134 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.405 -2.604 7.878 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.350 -3.535 9.222 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.166 -2.726 9.198 1.00 13.90 C ATOM 0 H ILE A 44 1.693 -1.294 5.744 1.00 4.58 H new ATOM 0 HA ILE A 44 1.102 -3.996 6.768 1.00 5.55 H new ATOM 0 HB ILE A 44 1.741 -1.571 8.487 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.663 -3.437 7.224 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.701 -1.690 7.363 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.875 -3.348 10.159 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.284 -3.358 9.362 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.509 -4.569 8.917 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.238 -2.734 9.001 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.921 -1.879 9.839 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.882 -3.652 9.697 1.00 13.90 H new ATOM 718 N PHE A 45 -1.254 -3.211 7.301 1.00 6.75 N ATOM 719 CA PHE A 45 -2.574 -2.791 7.654 1.00 4.70 C ATOM 720 C PHE A 45 -2.817 -3.195 9.068 1.00 6.34 C ATOM 721 O PHE A 45 -2.991 -4.358 9.426 1.00 5.45 O ATOM 722 CB PHE A 45 -3.578 -3.423 6.676 1.00 5.51 C ATOM 723 CG PHE A 45 -4.948 -2.857 6.832 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.288 -1.649 6.270 1.00 5.87 C ATOM 725 CD2 PHE A 45 -5.911 -3.524 7.551 1.00 6.86 C ATOM 726 CE1 PHE A 45 -6.521 -1.088 6.509 1.00 6.64 C ATOM 727 CE2 PHE A 45 -7.198 -3.055 7.674 1.00 6.68 C ATOM 728 CZ PHE A 45 -7.476 -1.794 7.202 1.00 6.84 C ATOM 0 H PHE A 45 -1.138 -4.224 7.289 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.693 -1.710 7.581 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.235 -3.265 5.653 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.611 -4.500 6.838 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.581 -1.136 5.635 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -5.647 -4.451 8.038 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -6.739 -0.092 6.152 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -7.968 -3.660 8.129 1.00 6.68 H new ATOM 0 HZ PHE A 45 -8.448 -1.356 7.376 1.00 6.84 H new ATOM 738 N ALA A 46 -2.818 -2.129 9.887 1.00 6.53 N ATOM 739 CA ALA A 46 -2.893 -2.062 11.314 1.00 7.15 C ATOM 740 C ALA A 46 -1.727 -2.740 11.946 1.00 9.00 C ATOM 741 O ALA A 46 -0.911 -2.082 12.591 1.00 11.15 O ATOM 742 CB ALA A 46 -4.237 -2.439 11.960 1.00 8.99 C ATOM 0 H ALA A 46 -2.758 -1.191 9.491 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.838 -0.996 11.533 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -4.159 -2.346 13.043 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -5.017 -1.771 11.594 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.489 -3.467 11.701 1.00 8.99 H new ATOM 748 N GLY A 47 -1.560 -4.072 11.872 1.00 9.35 N ATOM 749 CA GLY A 47 -0.550 -4.777 12.598 1.00 11.68 C ATOM 750 C GLY A 47 -0.171 -5.940 11.748 1.00 11.14 C ATOM 751 O GLY A 47 0.894 -6.496 12.013 1.00 13.93 O ATOM 0 H GLY A 47 -2.143 -4.675 11.292 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.311 -4.137 12.790 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.924 -5.107 13.567 1.00 11.68 H new ATOM 755 N LYS A 48 -0.967 -6.333 10.737 1.00 10.47 N ATOM 756 CA LYS A 48 -0.616 -7.357 9.803 1.00 8.82 C ATOM 757 C LYS A 48 0.142 -6.896 8.606 1.00 7.68 C ATOM 758 O LYS A 48 -0.206 -6.020 7.816 1.00 6.47 O ATOM 759 CB LYS A 48 -1.876 -8.051 9.260 1.00 9.74 C ATOM 760 CG LYS A 48 -2.749 -8.675 10.351 1.00 14.14 C ATOM 761 CD LYS A 48 -4.167 -9.134 10.007 1.00 16.32 C ATOM 762 CE LYS A 48 -4.105 -10.315 9.037 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.436 -10.961 9.019 1.00 23.92 N ATOM 0 H LYS A 48 -1.885 -5.924 10.564 1.00 10.47 H new ATOM 0 HA LYS A 48 0.026 -8.020 10.384 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.469 -7.326 8.702 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.578 -8.828 8.556 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.213 -9.538 10.746 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.827 -7.950 11.162 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -4.696 -9.424 10.915 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -4.727 -8.313 9.560 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.833 -9.974 8.038 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.340 -11.026 9.350 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.421 -11.770 8.365 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.673 -11.294 9.975 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -6.151 -10.274 8.704 1.00 23.92 H new ATOM 777 N GLN A 49 1.252 -7.585 8.285 1.00 8.89 N ATOM 778 CA GLN A 49 2.244 -7.293 7.297 1.00 7.18 C ATOM 779 C GLN A 49 1.820 -7.906 6.006 1.00 8.23 C ATOM 780 O GLN A 49 1.609 -9.115 5.933 1.00 9.70 O ATOM 781 CB GLN A 49 3.647 -7.787 7.685 1.00 11.67 C ATOM 782 CG GLN A 49 4.739 -7.648 6.622 1.00 15.82 C ATOM 783 CD GLN A 49 6.081 -8.206 7.075 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.384 -8.431 8.246 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.021 -8.540 6.151 1.00 20.67 N ATOM 0 H GLN A 49 1.477 -8.449 8.779 1.00 8.89 H new ATOM 0 HA GLN A 49 2.320 -6.209 7.208 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.966 -7.244 8.574 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.574 -8.838 7.963 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.424 -8.164 5.715 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.857 -6.595 6.365 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.840 -8.382 5.160 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.907 -8.948 6.449 1.00 20.67 H new ATOM 794 N LEU A 50 1.651 -7.086 4.953 1.00 6.51 N ATOM 795 CA LEU A 50 0.997 -7.548 3.768 1.00 7.41 C ATOM 796 C LEU A 50 1.825 -8.306 2.789 1.00 8.27 C ATOM 797 O LEU A 50 3.014 -8.088 2.557 1.00 8.34 O ATOM 798 CB LEU A 50 0.308 -6.334 3.122 1.00 7.13 C ATOM 799 CG LEU A 50 -0.725 -5.549 3.947 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.374 -4.345 3.243 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.835 -6.341 4.658 1.00 8.14 C ATOM 0 H LEU A 50 1.963 -6.115 4.921 1.00 6.51 H new ATOM 0 HA LEU A 50 0.283 -8.310 4.082 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.087 -5.636 2.816 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.186 -6.678 2.214 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.041 -5.197 4.719 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.084 -3.868 3.918 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.602 -3.628 2.963 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.896 -4.685 2.348 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.485 -5.652 5.198 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.421 -6.889 3.920 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.387 -7.044 5.361 1.00 8.14 H new ATOM 813 N GLU A 51 1.172 -9.293 2.150 1.00 9.43 N ATOM 814 CA GLU A 51 1.777 -10.098 1.135 1.00 11.90 C ATOM 815 C GLU A 51 1.122 -9.719 -0.148 1.00 11.49 C ATOM 816 O GLU A 51 -0.066 -9.439 -0.303 1.00 9.88 O ATOM 817 CB GLU A 51 1.665 -11.605 1.421 1.00 16.56 C ATOM 818 CG GLU A 51 1.847 -12.063 2.870 1.00 26.06 C ATOM 819 CD GLU A 51 1.880 -13.578 3.012 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.767 -14.343 2.017 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.953 -14.022 4.188 1.00 32.13 O ATOM 0 H GLU A 51 0.201 -9.537 2.343 1.00 9.43 H new ATOM 0 HA GLU A 51 2.850 -9.912 1.095 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.684 -11.940 1.083 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.406 -12.120 0.810 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.774 -11.646 3.264 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.034 -11.664 3.477 1.00 26.06 H new ATOM 828 N ASP A 52 1.986 -9.634 -1.175 1.00 12.71 N ATOM 829 CA ASP A 52 1.785 -8.917 -2.396 1.00 16.56 C ATOM 830 C ASP A 52 0.808 -9.590 -3.297 1.00 15.83 C ATOM 831 O ASP A 52 -0.009 -8.863 -3.859 1.00 17.21 O ATOM 832 CB ASP A 52 3.113 -8.611 -3.109 1.00 21.05 C ATOM 833 CG ASP A 52 4.027 -7.579 -2.465 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.066 -7.563 -1.205 1.00 25.82 O ATOM 835 OD2 ASP A 52 4.790 -6.831 -3.134 1.00 28.37 O ATOM 0 H ASP A 52 2.892 -10.102 -1.149 1.00 12.71 H new ATOM 0 HA ASP A 52 1.343 -7.959 -2.123 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.669 -9.544 -3.202 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.884 -8.275 -4.120 1.00 21.05 H new ATOM 840 N GLY A 53 0.808 -10.925 -3.461 1.00 15.00 N ATOM 841 CA GLY A 53 -0.110 -11.587 -4.334 1.00 11.77 C ATOM 842 C GLY A 53 -1.405 -11.991 -3.719 1.00 11.10 C ATOM 843 O GLY A 53 -2.064 -12.859 -4.290 1.00 11.25 O ATOM 0 H GLY A 53 1.453 -11.553 -2.982 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -0.319 -10.930 -5.179 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.375 -12.477 -4.735 1.00 11.77 H new ATOM 847 N ARG A 54 -1.805 -11.152 -2.746 1.00 8.53 N ATOM 848 CA ARG A 54 -3.199 -11.072 -2.434 1.00 9.05 C ATOM 849 C ARG A 54 -3.905 -9.840 -2.883 1.00 8.96 C ATOM 850 O ARG A 54 -3.352 -9.048 -3.645 1.00 11.60 O ATOM 851 CB ARG A 54 -3.324 -11.075 -0.901 1.00 7.97 C ATOM 852 CG ARG A 54 -2.866 -12.398 -0.285 1.00 9.62 C ATOM 853 CD ARG A 54 -3.768 -13.594 -0.595 1.00 12.20 C ATOM 854 NE ARG A 54 -3.013 -14.599 0.205 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.380 -15.909 0.319 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.412 -16.508 -0.344 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.462 -16.756 0.869 1.00 25.50 N ATOM 0 H ARG A 54 -1.192 -10.551 -2.195 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.657 -11.913 -2.955 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.730 -10.260 -0.488 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.361 -10.887 -0.623 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.859 -12.618 -0.639 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -2.804 -12.277 0.797 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.795 -13.458 -0.256 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.813 -13.835 -1.657 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.174 -14.291 0.696 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -4.985 -15.967 -0.991 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.610 -17.497 -0.192 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -1.555 -16.399 1.171 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.683 -17.746 0.979 1.00 25.50 H new ATOM 871 N THR A 55 -5.192 -9.671 -2.533 1.00 9.05 N ATOM 872 CA THR A 55 -6.021 -8.570 -2.917 1.00 9.03 C ATOM 873 C THR A 55 -6.386 -7.731 -1.741 1.00 8.15 C ATOM 874 O THR A 55 -6.053 -8.071 -0.607 1.00 5.91 O ATOM 875 CB THR A 55 -7.287 -8.924 -3.639 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.248 -9.565 -2.812 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.042 -9.996 -4.714 1.00 11.71 C ATOM 0 H THR A 55 -5.684 -10.344 -1.946 1.00 9.05 H new ATOM 0 HA THR A 55 -5.395 -8.027 -3.625 1.00 9.03 H new ATOM 0 HB THR A 55 -7.631 -7.964 -4.023 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.028 -10.517 -2.732 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.981 -10.228 -5.217 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.322 -9.623 -5.443 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.649 -10.898 -4.245 1.00 11.71 H new ATOM 885 N LEU A 56 -7.123 -6.639 -2.015 1.00 6.91 N ATOM 886 CA LEU A 56 -7.709 -5.849 -0.978 1.00 8.29 C ATOM 887 C LEU A 56 -8.956 -6.429 -0.403 1.00 8.05 C ATOM 888 O LEU A 56 -9.336 -6.111 0.723 1.00 10.17 O ATOM 889 CB LEU A 56 -8.047 -4.415 -1.421 1.00 6.60 C ATOM 890 CG LEU A 56 -6.789 -3.690 -1.928 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.173 -2.814 -3.133 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.185 -2.871 -0.775 1.00 9.85 C ATOM 0 H LEU A 56 -7.313 -6.303 -2.959 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.927 -5.837 -0.219 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.800 -4.441 -2.209 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.478 -3.863 -0.586 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.031 -4.399 -2.261 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.289 -2.294 -3.502 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.581 -3.443 -3.925 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.922 -2.083 -2.828 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.292 -2.353 -1.125 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.915 -2.140 -0.426 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.919 -3.538 0.045 1.00 9.85 H new ATOM 904 N SER A 57 -9.705 -7.310 -1.090 1.00 8.92 N ATOM 905 CA SER A 57 -10.900 -7.959 -0.647 1.00 9.00 C ATOM 906 C SER A 57 -10.606 -9.042 0.333 1.00 9.44 C ATOM 907 O SER A 57 -11.411 -9.403 1.189 1.00 10.91 O ATOM 908 CB SER A 57 -11.615 -8.583 -1.857 1.00 10.32 C ATOM 909 OG SER A 57 -12.847 -9.172 -1.469 1.00 13.59 O ATOM 0 H SER A 57 -9.451 -7.591 -2.037 1.00 8.92 H new ATOM 0 HA SER A 57 -11.527 -7.210 -0.163 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.795 -7.818 -2.612 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.974 -9.337 -2.314 1.00 10.32 H new ATOM 0 HG SER A 57 -13.285 -9.561 -2.254 1.00 13.59 H new ATOM 915 N ASP A 58 -9.395 -9.625 0.287 1.00 9.11 N ATOM 916 CA ASP A 58 -8.926 -10.690 1.119 1.00 7.91 C ATOM 917 C ASP A 58 -8.738 -10.319 2.549 1.00 9.12 C ATOM 918 O ASP A 58 -9.387 -10.916 3.406 1.00 8.61 O ATOM 919 CB ASP A 58 -7.567 -11.183 0.596 1.00 8.41 C ATOM 920 CG ASP A 58 -7.914 -12.036 -0.616 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.484 -13.141 -0.413 1.00 11.70 O ATOM 922 OD2 ASP A 58 -7.553 -11.658 -1.762 1.00 10.05 O ATOM 0 H ASP A 58 -8.689 -9.327 -0.386 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.701 -11.455 1.075 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.920 -10.349 0.323 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.037 -11.763 1.352 1.00 8.41 H new ATOM 927 N TYR A 59 -7.965 -9.253 2.826 1.00 7.97 N ATOM 928 CA TYR A 59 -7.654 -8.919 4.181 1.00 8.45 C ATOM 929 C TYR A 59 -8.775 -8.158 4.801 1.00 10.98 C ATOM 930 O TYR A 59 -8.798 -8.031 6.024 1.00 12.95 O ATOM 931 CB TYR A 59 -6.476 -7.930 4.196 1.00 7.94 C ATOM 932 CG TYR A 59 -5.185 -8.599 3.872 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.571 -9.233 4.926 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.652 -8.603 2.604 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.349 -9.793 4.633 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.422 -9.161 2.344 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.733 -9.693 3.408 1.00 6.76 C ATOM 938 OH TYR A 59 -1.414 -10.168 3.248 1.00 7.63 O ATOM 0 H TYR A 59 -7.561 -8.632 2.125 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.448 -9.850 4.709 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.662 -7.133 3.477 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.406 -7.463 5.178 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.014 -9.287 5.909 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.212 -8.158 1.795 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.843 -10.344 5.412 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.014 -9.180 1.344 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.370 -10.752 2.463 1.00 7.63 H new ATOM 948 N ASN A 60 -9.694 -7.598 3.995 1.00 12.38 N ATOM 949 CA ASN A 60 -10.771 -6.734 4.367 1.00 13.94 C ATOM 950 C ASN A 60 -10.184 -5.371 4.500 1.00 14.16 C ATOM 951 O ASN A 60 -10.182 -4.697 5.529 1.00 14.26 O ATOM 952 CB ASN A 60 -11.642 -7.234 5.532 1.00 19.23 C ATOM 953 CG ASN A 60 -12.980 -6.509 5.531 1.00 22.65 C ATOM 954 OD1 ASN A 60 -14.014 -7.146 5.336 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.009 -5.164 5.736 1.00 24.09 N ATOM 0 H ASN A 60 -9.680 -7.767 2.989 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.538 -6.715 3.593 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.801 -8.309 5.442 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.129 -7.066 6.479 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.899 -4.666 5.730 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.140 -4.654 5.896 1.00 24.09 H new ATOM 962 N ILE A 61 -9.520 -4.856 3.450 1.00 11.08 N ATOM 963 CA ILE A 61 -9.058 -3.504 3.377 1.00 11.78 C ATOM 964 C ILE A 61 -10.117 -2.665 2.749 1.00 13.74 C ATOM 965 O ILE A 61 -10.271 -2.716 1.530 1.00 14.60 O ATOM 966 CB ILE A 61 -7.746 -3.310 2.676 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.563 -3.891 3.468 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.406 -1.835 2.402 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.256 -4.024 2.688 1.00 11.42 C ATOM 0 H ILE A 61 -9.296 -5.403 2.619 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.863 -3.194 4.404 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.882 -3.840 1.733 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.385 -3.259 4.338 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.846 -4.875 3.841 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.444 -1.772 1.893 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.179 -1.394 1.773 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.354 -1.292 3.346 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.486 -4.443 3.336 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.408 -4.683 1.833 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.940 -3.041 2.338 1.00 11.42 H new ATOM 981 N GLN A 62 -10.869 -1.918 3.576 1.00 13.97 N ATOM 982 CA GLN A 62 -12.034 -1.208 3.147 1.00 15.52 C ATOM 983 C GLN A 62 -11.713 0.181 2.713 1.00 13.94 C ATOM 984 O GLN A 62 -10.562 0.609 2.778 1.00 12.15 O ATOM 985 CB GLN A 62 -12.858 -1.007 4.430 1.00 19.53 C ATOM 986 CG GLN A 62 -12.169 -0.403 5.656 1.00 26.38 C ATOM 987 CD GLN A 62 -13.089 -0.553 6.859 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.646 -1.598 7.192 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.345 0.627 7.484 1.00 32.71 N ATOM 0 H GLN A 62 -10.662 -1.804 4.568 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.511 -1.755 2.333 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.708 -0.372 4.181 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.260 -1.978 4.721 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -11.220 -0.906 5.842 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.944 0.649 5.482 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -12.867 1.477 7.185 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.015 0.662 8.252 1.00 32.71 H new ATOM 998 N LYS A 63 -12.694 0.948 2.205 1.00 11.73 N ATOM 999 CA LYS A 63 -12.546 2.276 1.696 1.00 11.97 C ATOM 1000 C LYS A 63 -12.274 3.421 2.610 1.00 10.41 C ATOM 1001 O LYS A 63 -12.807 3.429 3.718 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.799 2.714 0.919 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.065 2.782 1.776 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.276 2.945 0.854 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.622 2.768 1.559 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.648 1.506 2.332 1.00 25.97 N ATOM 0 H LYS A 63 -13.657 0.616 2.146 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.633 2.122 1.120 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.617 3.694 0.478 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.966 2.019 0.096 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.165 1.876 2.374 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -15.005 3.619 2.472 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.243 3.935 0.399 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.203 2.219 0.044 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.802 3.612 2.225 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -18.426 2.766 0.823 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.604 1.099 2.300 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.971 0.833 1.920 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.387 1.699 3.320 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.534 4.457 2.177 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.041 5.552 2.954 1.00 10.94 C ATOM 1022 C GLU A 64 -10.293 5.221 4.199 1.00 9.74 C ATOM 1023 O GLU A 64 -10.285 5.881 5.237 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.002 6.745 3.082 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.304 7.341 1.705 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.577 8.174 1.658 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.633 7.496 1.777 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.518 9.426 1.527 1.00 31.72 O ATOM 0 H GLU A 64 -11.258 4.534 1.198 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.240 5.915 2.310 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.929 6.423 3.557 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.562 7.507 3.726 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.463 7.963 1.397 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.384 6.531 0.980 1.00 24.16 H new ATOM 1035 N SER A 65 -9.587 4.078 4.120 1.00 6.85 N ATOM 1036 CA SER A 65 -8.859 3.456 5.182 1.00 6.90 C ATOM 1037 C SER A 65 -7.408 3.735 4.990 1.00 4.72 C ATOM 1038 O SER A 65 -6.950 4.080 3.902 1.00 3.91 O ATOM 1039 CB SER A 65 -9.059 1.936 5.304 1.00 7.28 C ATOM 1040 OG SER A 65 -9.311 1.556 6.649 1.00 10.56 O ATOM 0 H SER A 65 -9.521 3.551 3.249 1.00 6.85 H new ATOM 0 HA SER A 65 -9.249 3.883 6.106 1.00 6.90 H new ATOM 0 HB2 SER A 65 -9.892 1.625 4.674 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.172 1.420 4.938 1.00 7.28 H new ATOM 0 HG SER A 65 -9.436 0.585 6.697 1.00 10.56 H new ATOM 1046 N THR A 66 -6.676 3.442 6.080 1.00 4.48 N ATOM 1047 CA THR A 66 -5.304 3.844 6.082 1.00 3.80 C ATOM 1048 C THR A 66 -4.414 2.650 6.129 1.00 4.60 C ATOM 1049 O THR A 66 -4.619 1.744 6.935 1.00 5.33 O ATOM 1050 CB THR A 66 -4.957 4.657 7.294 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.704 5.864 7.300 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.517 5.182 7.171 1.00 3.40 C ATOM 0 H THR A 66 -7.007 2.956 6.913 1.00 4.48 H new ATOM 0 HA THR A 66 -5.162 4.430 5.174 1.00 3.80 H new ATOM 0 HB THR A 66 -5.132 4.020 8.161 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.473 6.388 8.095 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.268 5.772 8.053 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.829 4.341 7.091 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.432 5.806 6.281 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.376 2.576 5.277 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.317 1.622 5.165 1.00 3.85 C ATOM 1062 C LEU A 67 -1.064 2.296 5.609 1.00 3.80 C ATOM 1063 O LEU A 67 -0.896 3.513 5.559 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.104 1.219 3.696 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.260 0.385 3.117 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.477 1.195 2.640 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.804 -0.402 1.878 1.00 8.12 C ATOM 0 H LEU A 67 -3.270 3.296 4.563 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.562 0.742 5.759 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.979 2.119 3.095 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.178 0.649 3.614 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.551 -0.247 3.956 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.235 0.516 2.250 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.890 1.758 3.477 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.169 1.885 1.855 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.640 -0.983 1.488 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.457 0.293 1.113 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.991 -1.075 2.153 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.151 1.479 6.165 1.00 2.94 N ATOM 1080 CA HIS A 68 1.078 2.007 6.670 1.00 4.17 C ATOM 1081 C HIS A 68 2.217 1.685 5.764 1.00 5.32 C ATOM 1082 O HIS A 68 2.612 0.531 5.607 1.00 7.70 O ATOM 1083 CB HIS A 68 1.346 1.549 8.114 1.00 5.57 C ATOM 1084 CG HIS A 68 0.388 2.047 9.156 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.027 1.410 10.325 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.554 3.022 9.046 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.021 2.072 10.883 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.453 3.037 10.093 1.00 16.30 N ATOM 0 H HIS A 68 -0.260 0.470 6.264 1.00 2.94 H new ATOM 0 HA HIS A 68 0.981 3.092 6.698 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.338 0.459 8.135 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.351 1.866 8.393 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.594 3.717 8.220 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.445 1.838 11.848 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.259 3.648 10.225 1.00 16.30 H new ATOM 1096 N LEU A 69 2.868 2.672 5.124 1.00 5.29 N ATOM 1097 CA LEU A 69 4.083 2.342 4.447 1.00 3.97 C ATOM 1098 C LEU A 69 5.176 2.230 5.453 1.00 5.07 C ATOM 1099 O LEU A 69 5.410 3.124 6.265 1.00 4.34 O ATOM 1100 CB LEU A 69 4.436 3.374 3.362 1.00 6.08 C ATOM 1101 CG LEU A 69 5.624 3.085 2.429 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.394 1.973 1.392 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.889 4.359 1.610 1.00 6.87 C ATOM 0 H LEU A 69 2.575 3.648 5.074 1.00 5.29 H new ATOM 0 HA LEU A 69 3.952 1.389 3.935 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.553 3.515 2.739 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.630 4.324 3.860 1.00 6.08 H new ATOM 0 HG LEU A 69 6.438 2.767 3.081 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.291 1.849 0.786 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.171 1.038 1.905 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.556 2.243 0.749 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.728 4.190 0.935 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.001 4.610 1.029 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.126 5.182 2.284 1.00 6.87 H new ATOM 1115 N VAL A 70 5.893 1.100 5.317 1.00 4.29 N ATOM 1116 CA VAL A 70 7.227 1.086 5.832 1.00 6.26 C ATOM 1117 C VAL A 70 8.201 0.643 4.796 1.00 9.22 C ATOM 1118 O VAL A 70 7.847 0.188 3.709 1.00 9.36 O ATOM 1119 CB VAL A 70 7.406 0.251 7.066 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.332 0.506 8.136 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.368 -1.277 6.891 1.00 8.54 C ATOM 0 H VAL A 70 5.572 0.238 4.875 1.00 4.29 H new ATOM 0 HA VAL A 70 7.422 2.120 6.118 1.00 6.26 H new ATOM 0 HB VAL A 70 8.408 0.573 7.351 1.00 8.69 H new ATOM 0 HG11 VAL A 70 6.522 -0.130 9.001 1.00 9.76 H new ATOM 0 HG12 VAL A 70 6.364 1.552 8.441 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.348 0.277 7.726 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.510 -1.758 7.859 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.404 -1.572 6.477 1.00 8.54 H new ATOM 0 HG23 VAL A 70 8.164 -1.585 6.213 1.00 8.54 H new ATOM 1131 N LEU A 71 9.487 0.860 5.126 1.00 12.71 N ATOM 1132 CA LEU A 71 10.554 0.576 4.217 1.00 16.06 C ATOM 1133 C LEU A 71 11.452 -0.368 4.941 1.00 18.09 C ATOM 1134 O LEU A 71 11.106 -0.903 5.992 1.00 19.26 O ATOM 1135 CB LEU A 71 11.245 1.888 3.810 1.00 17.10 C ATOM 1136 CG LEU A 71 10.308 2.772 2.970 1.00 19.37 C ATOM 1137 CD1 LEU A 71 9.619 3.798 3.886 1.00 19.57 C ATOM 1138 CD2 LEU A 71 11.013 3.518 1.825 1.00 17.51 C ATOM 0 H LEU A 71 9.789 1.234 6.026 1.00 12.71 H new ATOM 0 HA LEU A 71 10.221 0.120 3.284 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.557 2.430 4.703 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.147 1.666 3.240 1.00 17.10 H new ATOM 0 HG LEU A 71 9.586 2.099 2.507 1.00 19.37 H new ATOM 0 HD11 LEU A 71 8.954 4.426 3.293 1.00 19.57 H new ATOM 0 HD12 LEU A 71 9.041 3.275 4.648 1.00 19.57 H new ATOM 0 HD13 LEU A 71 10.373 4.421 4.367 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.285 4.119 1.280 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.786 4.168 2.236 1.00 17.51 H new ATOM 0 HD23 LEU A 71 11.468 2.796 1.147 1.00 17.51 H new ATOM 1150 N ARG A 72 12.532 -0.809 4.272 1.00 21.47 N ATOM 1151 CA ARG A 72 13.360 -1.785 4.911 1.00 25.83 C ATOM 1152 C ARG A 72 14.715 -1.244 5.213 1.00 27.74 C ATOM 1153 O ARG A 72 15.019 -1.026 6.385 1.00 30.65 O ATOM 1154 CB ARG A 72 13.494 -3.042 4.035 1.00 28.49 C ATOM 1155 CG ARG A 72 12.251 -3.925 3.910 1.00 31.79 C ATOM 1156 CD ARG A 72 12.334 -4.972 2.797 1.00 34.05 C ATOM 1157 NE ARG A 72 13.424 -5.936 3.117 1.00 35.08 N ATOM 1158 CZ ARG A 72 13.702 -7.050 2.379 1.00 34.67 C ATOM 1159 NH1 ARG A 72 13.287 -7.206 1.088 1.00 35.02 N ATOM 1160 NH2 ARG A 72 14.282 -8.130 2.978 1.00 34.97 N ATOM 0 H ARG A 72 12.822 -0.511 3.341 1.00 21.47 H new ATOM 0 HA ARG A 72 12.877 -2.049 5.852 1.00 25.83 H new ATOM 0 HB2 ARG A 72 13.792 -2.730 3.034 1.00 28.49 H new ATOM 0 HB3 ARG A 72 14.306 -3.651 4.434 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.083 -4.433 4.860 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.384 -3.289 3.731 1.00 31.79 H new ATOM 0 HD2 ARG A 72 11.383 -5.497 2.702 1.00 34.05 H new ATOM 0 HD3 ARG A 72 12.528 -4.489 1.839 1.00 34.05 H new ATOM 0 HE ARG A 72 13.999 -5.752 3.939 1.00 35.08 H new ATOM 0 HH11 ARG A 72 12.744 -6.471 0.634 1.00 35.02 H new ATOM 0 HH12 ARG A 72 13.520 -8.057 0.577 1.00 35.02 H new ATOM 0 HH21 ARG A 72 14.506 -8.102 3.973 1.00 34.97 H new ATOM 0 HH22 ARG A 72 14.492 -8.965 2.431 1.00 34.97 H new ATOM 1174 N LEU A 73 15.511 -0.865 4.198 1.00 28.93 N ATOM 1175 CA LEU A 73 16.919 -0.624 4.258 1.00 30.76 C ATOM 1176 C LEU A 73 17.131 0.780 3.806 1.00 32.18 C ATOM 1177 O LEU A 73 17.407 1.679 4.599 1.00 32.31 O ATOM 1178 CB LEU A 73 17.697 -1.599 3.358 1.00 30.53 C ATOM 1179 CG LEU A 73 17.384 -3.092 3.554 1.00 30.16 C ATOM 1180 CD1 LEU A 73 17.937 -3.896 2.366 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.965 -3.696 4.844 1.00 29.57 C ATOM 0 H LEU A 73 15.138 -0.715 3.260 1.00 28.93 H new ATOM 0 HA LEU A 73 17.286 -0.776 5.273 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.498 -1.340 2.318 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.763 -1.446 3.527 1.00 30.53 H new ATOM 0 HG LEU A 73 16.298 -3.156 3.625 1.00 30.16 H new ATOM 0 HD11 LEU A 73 17.714 -4.954 2.507 1.00 29.11 H new ATOM 0 HD12 LEU A 73 17.473 -3.547 1.443 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.016 -3.758 2.304 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.698 -4.751 4.904 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.050 -3.596 4.836 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.559 -3.169 5.707 1.00 29.57 H new ATOM 1193 N ARG A 74 16.927 1.090 2.513 1.00 33.82 N ATOM 1194 CA ARG A 74 17.152 2.391 1.963 1.00 35.33 C ATOM 1195 C ARG A 74 15.970 3.295 2.029 1.00 36.22 C ATOM 1196 O ARG A 74 14.801 2.913 1.994 1.00 36.70 O ATOM 1197 CB ARG A 74 17.515 2.302 0.471 1.00 36.91 C ATOM 1198 CG ARG A 74 18.938 1.802 0.218 1.00 38.62 C ATOM 1199 CD ARG A 74 19.106 1.472 -1.267 1.00 39.75 C ATOM 1200 NE ARG A 74 19.087 2.731 -2.064 1.00 41.13 N ATOM 1201 CZ ARG A 74 19.564 2.765 -3.342 1.00 41.91 C ATOM 1202 NH1 ARG A 74 19.977 1.610 -3.942 1.00 42.75 N ATOM 1203 NH2 ARG A 74 19.297 3.875 -4.092 1.00 41.93 N ATOM 0 H ARG A 74 16.594 0.412 1.827 1.00 33.82 H new ATOM 0 HA ARG A 74 17.958 2.798 2.573 1.00 35.33 H new ATOM 0 HB2 ARG A 74 16.810 1.636 -0.027 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.398 3.286 0.017 1.00 36.91 H new ATOM 0 HG2 ARG A 74 19.660 2.562 0.517 1.00 38.62 H new ATOM 0 HG3 ARG A 74 19.137 0.917 0.823 1.00 38.62 H new ATOM 0 HD2 ARG A 74 20.045 0.942 -1.428 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.305 0.810 -1.596 1.00 39.75 H new ATOM 0 HE ARG A 74 18.711 3.582 -1.647 1.00 41.13 H new ATOM 0 HH11 ARG A 74 19.928 0.726 -3.435 1.00 42.75 H new ATOM 0 HH12 ARG A 74 20.334 1.631 -4.897 1.00 42.75 H new ATOM 0 HH21 ARG A 74 18.757 4.643 -3.692 1.00 41.93 H new ATOM 0 HH22 ARG A 74 19.637 3.936 -5.052 1.00 41.93 H new ATOM 1217 N GLY A 75 16.391 4.568 2.134 1.00 36.31 N ATOM 1218 CA GLY A 75 15.507 5.693 2.146 1.00 36.07 C ATOM 1219 C GLY A 75 15.402 6.353 0.814 1.00 36.16 C ATOM 1220 O GLY A 75 14.389 6.987 0.521 1.00 36.26 O ATOM 0 H GLY A 75 17.376 4.823 2.213 1.00 36.31 H new ATOM 0 HA2 GLY A 75 14.517 5.369 2.466 1.00 36.07 H new ATOM 0 HA3 GLY A 75 15.858 6.418 2.880 1.00 36.07 H new ATOM 1224 N GLY A 76 16.470 6.273 0.002 1.00 36.05 N ATOM 1225 CA GLY A 76 16.505 6.994 -1.233 1.00 36.19 C ATOM 1226 C GLY A 76 17.226 6.204 -2.316 1.00 36.20 C ATOM 1227 O GLY A 76 17.335 6.756 -3.443 1.00 36.13 O ATOM 1228 OXT GLY A 76 17.722 5.062 -2.123 1.00 36.27 O ATOM 0 H GLY A 76 17.302 5.716 0.197 1.00 36.05 H new ATOM 0 HA2 GLY A 76 15.488 7.214 -1.557 1.00 36.19 H new ATOM 0 HA3 GLY A 76 17.006 7.951 -1.084 1.00 36.19 H new TER 1232 GLY A 76