USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 7 THR OG1 : rot 116:sc= 0.222 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.288 USER MOD Single : A 1 MET CE :methyl -171:sc= 0 (180deg=-0.0685) USER MOD Single : A 1 MET N :NH3+ 142:sc= 1.2 (180deg=0.656) USER MOD Single : A 2 GLN : amide:sc=-0.00101 X(o=-0.001,f=0.023) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 0.855 (180deg=-0.217!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.197 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -170:sc= -0.0883 USER MOD Single : A 25 ASN : amide:sc= -0.0806 K(o=-0.081,f=-1.2) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 1.46 (180deg=1.46) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc=-0.00612 X(o=-0.0061,f=-0.16) USER MOD Single : A 41 GLN : amide:sc= -0.0683 K(o=-0.068,f=-0.83) USER MOD Single : A 48 LYS NZ :NH3+ -160:sc= -0.0423 (180deg=-0.502) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 55 THR OG1 : rot -53:sc= 1.16 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 165:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc=-0.00983 X(o=-0.0098,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 170:sc= 1.23 (180deg=1.04) 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= -0.0265 X(o=-0.026,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.198 2.383 -3.565 1.00 9.67 N ATOM 2 CA MET A 1 -13.065 3.337 -2.441 1.00 10.38 C ATOM 3 C MET A 1 -11.716 3.970 -2.429 1.00 9.62 C ATOM 4 O MET A 1 -10.843 3.591 -3.208 1.00 9.62 O ATOM 5 CB MET A 1 -13.186 2.600 -1.096 1.00 13.77 C ATOM 6 CG MET A 1 -12.077 1.578 -0.835 1.00 16.29 C ATOM 7 SD MET A 1 -12.508 0.219 0.293 1.00 17.17 S ATOM 8 CE MET A 1 -10.748 -0.093 0.614 1.00 16.11 C ATOM 0 H1 MET A 1 -13.747 1.556 -3.255 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.687 2.846 -4.357 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.253 2.076 -3.873 1.00 9.67 H new ATOM 0 HA MET A 1 -13.850 4.082 -2.572 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.183 3.335 -0.291 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.149 2.091 -1.060 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.770 1.150 -1.789 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.213 2.103 -0.429 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.640 -1.016 1.183 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.216 -0.187 -0.333 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.330 0.736 1.185 1.00 16.11 H new ATOM 20 N GLN A 2 -11.487 4.955 -1.542 1.00 9.27 N ATOM 21 CA GLN A 2 -10.155 5.442 -1.359 1.00 9.07 C ATOM 22 C GLN A 2 -9.382 4.813 -0.252 1.00 8.72 C ATOM 23 O GLN A 2 -9.903 4.709 0.858 1.00 8.22 O ATOM 24 CB GLN A 2 -10.168 6.940 -1.011 1.00 14.46 C ATOM 25 CG GLN A 2 -10.686 7.836 -2.137 1.00 17.01 C ATOM 26 CD GLN A 2 -10.745 9.273 -1.639 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.082 9.852 -0.779 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.683 9.931 -2.372 1.00 19.49 N ATOM 0 H GLN A 2 -12.200 5.403 -0.967 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.679 5.203 -2.310 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.786 7.092 -0.126 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.156 7.251 -0.750 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.032 7.765 -3.006 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.675 7.507 -2.455 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.221 9.430 -3.080 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.849 10.925 -2.214 1.00 19.49 H new ATOM 37 N ILE A 3 -8.130 4.361 -0.448 1.00 5.87 N ATOM 38 CA ILE A 3 -7.247 4.067 0.638 1.00 5.07 C ATOM 39 C ILE A 3 -6.320 5.233 0.666 1.00 4.01 C ATOM 40 O ILE A 3 -6.145 5.821 -0.400 1.00 4.61 O ATOM 41 CB ILE A 3 -6.548 2.744 0.533 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.867 2.560 -0.834 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.574 1.616 0.733 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.047 1.271 -0.852 1.00 10.83 C ATOM 0 H ILE A 3 -7.726 4.198 -1.370 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.791 3.944 1.575 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.777 2.712 1.302 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.620 2.530 -1.621 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.221 3.412 -1.043 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.073 0.651 0.658 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.032 1.711 1.717 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.345 1.685 -0.034 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.572 1.156 -1.826 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.281 1.316 -0.078 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.702 0.420 -0.665 1.00 10.83 H new ATOM 56 N PHE A 4 -5.758 5.557 1.844 1.00 4.55 N ATOM 57 CA PHE A 4 -4.603 6.398 1.893 1.00 4.68 C ATOM 58 C PHE A 4 -3.378 5.579 2.115 1.00 5.30 C ATOM 59 O PHE A 4 -3.328 4.505 2.711 1.00 5.58 O ATOM 60 CB PHE A 4 -4.828 7.438 3.004 1.00 4.83 C ATOM 61 CG PHE A 4 -6.019 8.305 2.781 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.298 8.902 1.574 1.00 6.69 C ATOM 63 CD2 PHE A 4 -6.958 8.342 3.784 1.00 8.34 C ATOM 64 CE1 PHE A 4 -7.359 9.767 1.451 1.00 9.10 C ATOM 65 CE2 PHE A 4 -8.138 9.020 3.588 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.326 9.735 2.429 1.00 8.90 C ATOM 0 H PHE A 4 -6.098 5.241 2.752 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.454 6.920 0.948 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.940 6.920 3.957 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.942 8.067 3.085 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.678 8.689 0.715 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -6.770 7.841 4.722 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -7.431 10.448 0.616 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -8.913 8.991 4.340 1.00 10.61 H new ATOM 0 HZ PHE A 4 -9.247 10.280 2.284 1.00 8.90 H new ATOM 76 N VAL A 5 -2.329 6.134 1.481 1.00 4.44 N ATOM 77 CA VAL A 5 -1.041 5.534 1.643 1.00 3.87 C ATOM 78 C VAL A 5 -0.150 6.663 2.030 1.00 4.93 C ATOM 79 O VAL A 5 0.110 7.601 1.277 1.00 6.84 O ATOM 80 CB VAL A 5 -0.467 4.830 0.450 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.818 4.087 0.855 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.479 3.729 0.091 1.00 9.13 C ATOM 0 H VAL A 5 -2.365 6.959 0.883 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.132 4.733 2.377 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.267 5.539 -0.353 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.232 3.576 -0.014 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.546 4.802 1.237 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.587 3.355 1.629 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.120 3.174 -0.776 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.592 3.050 0.936 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.443 4.182 -0.142 1.00 9.13 H new ATOM 92 N LYS A 6 0.395 6.685 3.260 1.00 6.04 N ATOM 93 CA LYS A 6 1.237 7.724 3.766 1.00 6.12 C ATOM 94 C LYS A 6 2.653 7.267 3.847 1.00 6.57 C ATOM 95 O LYS A 6 2.959 6.174 4.321 1.00 5.76 O ATOM 96 CB LYS A 6 0.579 8.350 5.007 1.00 7.45 C ATOM 97 CG LYS A 6 1.262 9.675 5.352 1.00 11.12 C ATOM 98 CD LYS A 6 0.693 10.310 6.623 1.00 14.54 C ATOM 99 CE LYS A 6 -0.083 11.628 6.587 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.496 11.847 7.991 1.00 20.55 N ATOM 0 H LYS A 6 0.239 5.938 3.937 1.00 6.04 H new ATOM 0 HA LYS A 6 1.327 8.568 3.082 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.482 8.516 4.821 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.651 7.664 5.851 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.331 9.507 5.480 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.146 10.368 4.519 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.036 9.569 7.079 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.531 10.456 7.305 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.539 12.446 6.223 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.946 11.564 5.924 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.036 12.733 8.060 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.090 11.054 8.306 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.348 11.908 8.596 1.00 20.55 H new ATOM 114 N THR A 7 3.624 7.998 3.271 1.00 7.41 N ATOM 115 CA THR A 7 5.012 7.657 3.265 1.00 7.48 C ATOM 116 C THR A 7 5.708 8.361 4.379 1.00 8.75 C ATOM 117 O THR A 7 5.200 9.256 5.052 1.00 8.58 O ATOM 118 CB THR A 7 5.735 7.946 1.983 1.00 9.61 C ATOM 119 OG1 THR A 7 5.652 9.335 1.703 1.00 11.78 O ATOM 120 CG2 THR A 7 5.056 7.160 0.849 1.00 9.17 C ATOM 0 H THR A 7 3.430 8.873 2.784 1.00 7.41 H new ATOM 0 HA THR A 7 5.038 6.574 3.388 1.00 7.48 H new ATOM 0 HB THR A 7 6.781 7.653 2.068 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.549 9.729 1.733 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.571 7.360 -0.091 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.101 6.093 1.068 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.014 7.469 0.765 1.00 9.17 H new ATOM 128 N LEU A 8 6.974 7.965 4.601 1.00 9.84 N ATOM 129 CA LEU A 8 7.870 8.508 5.575 1.00 14.15 C ATOM 130 C LEU A 8 8.340 9.903 5.340 1.00 17.37 C ATOM 131 O LEU A 8 8.574 10.682 6.263 1.00 17.01 O ATOM 132 CB LEU A 8 9.171 7.694 5.662 1.00 16.63 C ATOM 133 CG LEU A 8 9.031 6.206 6.028 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.450 5.666 5.785 1.00 18.59 C ATOM 135 CD2 LEU A 8 8.596 6.040 7.494 1.00 19.31 C ATOM 0 H LEU A 8 7.401 7.212 4.061 1.00 9.84 H new ATOM 0 HA LEU A 8 7.254 8.477 6.474 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.680 7.762 4.700 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.820 8.166 6.400 1.00 16.63 H new ATOM 0 HG LEU A 8 8.272 5.679 5.450 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.478 4.601 6.014 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.724 5.820 4.741 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.155 6.194 6.427 1.00 18.59 H new ATOM 0 HD21 LEU A 8 8.504 4.979 7.728 1.00 19.31 H new ATOM 0 HD22 LEU A 8 9.341 6.493 8.148 1.00 19.31 H new ATOM 0 HD23 LEU A 8 7.634 6.530 7.646 1.00 19.31 H new ATOM 147 N THR A 9 8.493 10.358 4.084 1.00 18.33 N ATOM 148 CA THR A 9 8.677 11.724 3.703 1.00 19.24 C ATOM 149 C THR A 9 7.606 12.602 4.254 1.00 19.48 C ATOM 150 O THR A 9 7.813 13.481 5.090 1.00 23.14 O ATOM 151 CB THR A 9 8.892 11.997 2.244 1.00 18.97 C ATOM 152 OG1 THR A 9 7.811 11.451 1.502 1.00 20.24 O ATOM 153 CG2 THR A 9 10.087 11.229 1.653 1.00 19.70 C ATOM 0 H THR A 9 8.488 9.729 3.281 1.00 18.33 H new ATOM 0 HA THR A 9 9.634 11.974 4.161 1.00 19.24 H new ATOM 0 HB THR A 9 9.022 13.077 2.177 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.947 11.628 0.548 1.00 20.24 H new ATOM 0 HG21 THR A 9 10.188 11.471 0.595 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.998 11.514 2.179 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.923 10.157 1.766 1.00 19.70 H new ATOM 161 N GLY A 10 6.372 12.349 3.785 1.00 19.43 N ATOM 162 CA GLY A 10 5.130 12.883 4.253 1.00 18.74 C ATOM 163 C GLY A 10 4.337 13.237 3.043 1.00 17.62 C ATOM 164 O GLY A 10 4.213 14.436 2.799 1.00 19.74 O ATOM 0 H GLY A 10 6.232 11.709 3.003 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.600 12.152 4.864 1.00 18.74 H new ATOM 0 HA3 GLY A 10 5.296 13.760 4.878 1.00 18.74 H new ATOM 168 N LYS A 11 3.771 12.212 2.381 1.00 13.56 N ATOM 169 CA LYS A 11 2.743 12.621 1.475 1.00 11.91 C ATOM 170 C LYS A 11 1.696 11.570 1.618 1.00 10.18 C ATOM 171 O LYS A 11 2.012 10.492 2.120 1.00 9.10 O ATOM 172 CB LYS A 11 3.318 12.824 0.064 1.00 13.43 C ATOM 173 CG LYS A 11 4.015 11.589 -0.510 1.00 16.69 C ATOM 174 CD LYS A 11 4.441 11.617 -1.979 1.00 17.92 C ATOM 175 CE LYS A 11 5.729 12.399 -2.245 1.00 20.81 C ATOM 176 NZ LYS A 11 6.219 12.113 -3.612 1.00 21.93 N ATOM 0 H LYS A 11 3.987 11.218 2.453 1.00 13.56 H new ATOM 0 HA LYS A 11 2.301 13.594 1.688 1.00 11.91 H new ATOM 0 HB2 LYS A 11 2.511 13.117 -0.607 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.028 13.650 0.088 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.904 11.399 0.091 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.349 10.737 -0.372 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.573 10.592 -2.327 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.636 12.053 -2.571 1.00 17.92 H new ATOM 0 HE2 LYS A 11 5.546 13.467 -2.131 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.488 12.126 -1.512 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.881 12.859 -3.907 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.706 11.194 -3.621 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.414 12.084 -4.270 1.00 21.93 H new ATOM 190 N THR A 12 0.455 11.991 1.318 1.00 9.63 N ATOM 191 CA THR A 12 -0.698 11.149 1.408 1.00 9.85 C ATOM 192 C THR A 12 -1.188 10.816 0.041 1.00 11.66 C ATOM 193 O THR A 12 -2.094 11.502 -0.430 1.00 12.33 O ATOM 194 CB THR A 12 -1.841 11.606 2.266 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.333 11.916 3.555 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.991 10.586 2.304 1.00 9.63 C ATOM 0 H THR A 12 0.247 12.939 1.005 1.00 9.63 H new ATOM 0 HA THR A 12 -0.326 10.274 1.942 1.00 9.85 H new ATOM 0 HB THR A 12 -2.286 12.503 1.834 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.066 12.219 4.131 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.792 10.965 2.938 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.371 10.428 1.295 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.626 9.641 2.706 1.00 9.63 H new ATOM 204 N ILE A 13 -0.661 9.741 -0.570 1.00 10.42 N ATOM 205 CA ILE A 13 -1.169 9.150 -1.769 1.00 11.84 C ATOM 206 C ILE A 13 -2.516 8.544 -1.574 1.00 10.55 C ATOM 207 O ILE A 13 -2.825 7.839 -0.614 1.00 11.92 O ATOM 208 CB ILE A 13 -0.145 8.199 -2.313 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.338 8.590 -2.196 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.419 7.844 -3.784 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.257 7.405 -2.489 1.00 16.46 C ATOM 0 H ILE A 13 0.162 9.259 -0.209 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.334 9.925 -2.518 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.278 7.349 -1.644 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.557 9.401 -2.890 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.538 8.967 -1.193 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.345 7.153 -4.140 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.400 7.375 -3.869 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.397 8.751 -4.387 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.297 7.719 -2.397 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.056 6.604 -1.778 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.075 7.045 -3.502 1.00 16.46 H new ATOM 223 N THR A 14 -3.422 9.041 -2.435 1.00 9.39 N ATOM 224 CA THR A 14 -4.780 8.595 -2.496 1.00 9.63 C ATOM 225 C THR A 14 -4.996 7.627 -3.609 1.00 11.20 C ATOM 226 O THR A 14 -4.960 8.062 -4.759 1.00 11.63 O ATOM 227 CB THR A 14 -5.818 9.636 -2.794 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.676 10.643 -1.803 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.271 9.148 -2.662 1.00 11.66 C ATOM 0 H THR A 14 -3.204 9.775 -3.109 1.00 9.39 H new ATOM 0 HA THR A 14 -4.905 8.197 -1.489 1.00 9.63 H new ATOM 0 HB THR A 14 -5.658 9.953 -3.825 1.00 10.38 H new ATOM 0 HG1 THR A 14 -6.336 11.350 -1.958 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.952 9.966 -2.896 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.442 8.324 -3.355 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.449 8.808 -1.642 1.00 11.66 H new ATOM 237 N LEU A 15 -5.255 6.347 -3.290 1.00 8.29 N ATOM 238 CA LEU A 15 -5.439 5.362 -4.311 1.00 9.03 C ATOM 239 C LEU A 15 -6.872 4.962 -4.389 1.00 8.59 C ATOM 240 O LEU A 15 -7.362 4.562 -3.334 1.00 7.79 O ATOM 241 CB LEU A 15 -4.507 4.140 -4.266 1.00 11.08 C ATOM 242 CG LEU A 15 -3.001 4.419 -4.121 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.354 3.089 -3.702 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.411 4.915 -5.452 1.00 15.88 C ATOM 0 H LEU A 15 -5.337 5.996 -2.336 1.00 8.29 H new ATOM 0 HA LEU A 15 -5.136 5.861 -5.231 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.817 3.508 -3.434 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.659 3.563 -5.178 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.813 5.198 -3.382 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.279 3.228 -3.584 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.783 2.758 -2.756 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.540 2.337 -4.468 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.345 5.107 -5.329 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.557 4.155 -6.220 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.913 5.835 -5.752 1.00 15.88 H new ATOM 256 N GLU A 16 -7.487 4.876 -5.582 1.00 11.04 N ATOM 257 CA GLU A 16 -8.812 4.364 -5.752 1.00 11.50 C ATOM 258 C GLU A 16 -8.776 2.924 -6.134 1.00 10.13 C ATOM 259 O GLU A 16 -8.290 2.656 -7.232 1.00 9.83 O ATOM 260 CB GLU A 16 -9.625 5.107 -6.825 1.00 17.22 C ATOM 261 CG GLU A 16 -9.686 6.608 -6.533 1.00 23.33 C ATOM 262 CD GLU A 16 -10.687 7.306 -7.443 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.642 7.042 -8.674 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.597 8.013 -6.933 1.00 28.90 O ATOM 0 H GLU A 16 -7.050 5.171 -6.455 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.299 4.509 -4.788 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -9.176 4.942 -7.804 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -10.636 4.700 -6.866 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.965 6.767 -5.491 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.698 7.048 -6.669 1.00 23.33 H new ATOM 271 N VAL A 17 -9.142 2.075 -5.157 1.00 8.99 N ATOM 272 CA VAL A 17 -9.091 0.646 -5.195 1.00 8.85 C ATOM 273 C VAL A 17 -10.386 0.148 -4.654 1.00 8.04 C ATOM 274 O VAL A 17 -11.028 0.870 -3.892 1.00 8.99 O ATOM 275 CB VAL A 17 -8.049 0.084 -4.274 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.665 0.587 -4.715 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.155 0.484 -2.793 1.00 10.54 C ATOM 0 H VAL A 17 -9.503 2.418 -4.267 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.876 0.350 -6.222 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.202 -0.993 -4.344 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.902 0.183 -4.050 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.467 0.260 -5.736 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.643 1.676 -4.672 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.347 0.015 -2.231 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.079 1.568 -2.702 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.114 0.153 -2.394 1.00 10.54 H new ATOM 287 N GLU A 18 -10.747 -1.105 -4.986 1.00 7.29 N ATOM 288 CA GLU A 18 -11.882 -1.791 -4.451 1.00 7.08 C ATOM 289 C GLU A 18 -11.365 -2.856 -3.546 1.00 6.45 C ATOM 290 O GLU A 18 -10.234 -3.325 -3.661 1.00 5.28 O ATOM 291 CB GLU A 18 -12.599 -2.546 -5.583 1.00 10.28 C ATOM 292 CG GLU A 18 -13.452 -1.638 -6.471 1.00 12.65 C ATOM 293 CD GLU A 18 -14.389 -0.769 -5.644 1.00 14.15 C ATOM 294 OE1 GLU A 18 -15.258 -1.305 -4.905 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.242 0.482 -5.660 1.00 18.17 O ATOM 0 H GLU A 18 -10.223 -1.665 -5.658 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.544 -1.079 -3.958 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.856 -3.052 -6.200 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.234 -3.319 -5.150 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.803 -1.003 -7.074 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -14.034 -2.247 -7.163 1.00 12.65 H new ATOM 302 N PRO A 19 -12.100 -3.365 -2.602 1.00 7.24 N ATOM 303 CA PRO A 19 -11.481 -4.194 -1.609 1.00 7.07 C ATOM 304 C PRO A 19 -11.189 -5.581 -2.066 1.00 6.65 C ATOM 305 O PRO A 19 -10.511 -6.345 -1.380 1.00 6.37 O ATOM 306 CB PRO A 19 -12.409 -4.091 -0.400 1.00 7.61 C ATOM 307 CG PRO A 19 -13.772 -3.883 -1.079 1.00 8.16 C ATOM 308 CD PRO A 19 -13.455 -2.957 -2.263 1.00 7.49 C ATOM 0 HA PRO A 19 -10.476 -3.853 -1.361 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.388 -4.993 0.211 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.144 -3.258 0.251 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.200 -4.828 -1.414 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.493 -3.430 -0.399 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.146 -3.103 -3.093 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.508 -1.904 -1.985 1.00 7.49 H new ATOM 316 N SER A 20 -11.693 -5.947 -3.258 1.00 6.80 N ATOM 317 CA SER A 20 -11.291 -7.122 -3.966 1.00 6.28 C ATOM 318 C SER A 20 -10.057 -7.061 -4.799 1.00 8.45 C ATOM 319 O SER A 20 -9.578 -8.000 -5.434 1.00 7.26 O ATOM 320 CB SER A 20 -12.395 -7.647 -4.900 1.00 8.57 C ATOM 321 OG SER A 20 -12.627 -6.799 -6.015 1.00 11.13 O ATOM 0 H SER A 20 -12.406 -5.405 -3.746 1.00 6.80 H new ATOM 0 HA SER A 20 -11.076 -7.778 -3.122 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.120 -8.640 -5.256 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.320 -7.756 -4.335 1.00 8.57 H new ATOM 0 HG SER A 20 -13.335 -7.181 -6.575 1.00 11.13 H new ATOM 327 N ASP A 21 -9.381 -5.898 -4.796 1.00 7.50 N ATOM 328 CA ASP A 21 -8.075 -5.714 -5.347 1.00 7.70 C ATOM 329 C ASP A 21 -7.020 -6.125 -4.377 1.00 7.08 C ATOM 330 O ASP A 21 -7.154 -6.220 -3.158 1.00 8.11 O ATOM 331 CB ASP A 21 -7.673 -4.323 -5.866 1.00 11.00 C ATOM 332 CG ASP A 21 -8.586 -3.809 -6.969 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.675 -4.618 -7.931 1.00 14.36 O ATOM 334 OD2 ASP A 21 -9.216 -2.720 -6.904 1.00 18.03 O ATOM 0 H ASP A 21 -9.765 -5.045 -4.389 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.145 -6.347 -6.232 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.682 -3.616 -5.036 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.650 -4.363 -6.239 1.00 11.00 H new ATOM 339 N THR A 22 -5.818 -6.463 -4.876 1.00 5.37 N ATOM 340 CA THR A 22 -4.685 -6.996 -4.185 1.00 6.01 C ATOM 341 C THR A 22 -3.692 -5.984 -3.727 1.00 8.01 C ATOM 342 O THR A 22 -3.616 -4.854 -4.205 1.00 8.11 O ATOM 343 CB THR A 22 -3.994 -8.098 -4.931 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.472 -7.651 -6.173 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.982 -9.220 -5.291 1.00 9.65 C ATOM 0 H THR A 22 -5.622 -6.350 -5.871 1.00 5.37 H new ATOM 0 HA THR A 22 -5.132 -7.419 -3.286 1.00 6.01 H new ATOM 0 HB THR A 22 -3.199 -8.444 -4.270 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.171 -8.422 -6.698 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.457 -10.008 -5.832 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.413 -9.632 -4.379 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.777 -8.817 -5.919 1.00 9.65 H new ATOM 353 N ILE A 23 -2.795 -6.382 -2.807 1.00 8.32 N ATOM 354 CA ILE A 23 -1.689 -5.592 -2.360 1.00 9.92 C ATOM 355 C ILE A 23 -0.730 -5.382 -3.480 1.00 10.01 C ATOM 356 O ILE A 23 -0.224 -4.268 -3.605 1.00 8.71 O ATOM 357 CB ILE A 23 -0.997 -6.192 -1.172 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.962 -6.484 -0.011 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.132 -5.355 -0.547 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.819 -5.304 0.443 1.00 12.30 C ATOM 0 H ILE A 23 -2.843 -7.295 -2.355 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.084 -4.629 -2.036 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.573 -7.094 -1.614 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.623 -7.298 -0.307 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.382 -6.838 0.841 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.555 -5.891 0.302 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.910 -5.181 -1.290 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.268 -4.399 -0.209 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.463 -5.617 1.265 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.173 -4.492 0.777 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.434 -4.960 -0.389 1.00 12.30 H new ATOM 372 N GLU A 24 -0.503 -6.413 -4.314 1.00 9.54 N ATOM 373 CA GLU A 24 0.149 -6.233 -5.573 1.00 11.81 C ATOM 374 C GLU A 24 -0.311 -5.121 -6.452 1.00 11.14 C ATOM 375 O GLU A 24 0.531 -4.372 -6.945 1.00 10.62 O ATOM 376 CB GLU A 24 0.021 -7.605 -6.257 1.00 19.24 C ATOM 377 CG GLU A 24 0.513 -7.782 -7.695 1.00 27.76 C ATOM 378 CD GLU A 24 0.235 -9.173 -8.245 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.802 -10.098 -7.604 1.00 36.51 O ATOM 380 OE2 GLU A 24 -0.549 -9.308 -9.222 1.00 34.80 O ATOM 0 H GLU A 24 -0.773 -7.376 -4.114 1.00 9.54 H new ATOM 0 HA GLU A 24 1.172 -5.905 -5.388 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.553 -8.328 -5.639 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.033 -7.882 -6.237 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.031 -7.041 -8.333 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.585 -7.588 -7.734 1.00 27.76 H new ATOM 387 N ASN A 25 -1.645 -4.983 -6.553 1.00 9.43 N ATOM 388 CA ASN A 25 -2.347 -3.920 -7.203 1.00 10.96 C ATOM 389 C ASN A 25 -2.237 -2.570 -6.583 1.00 9.68 C ATOM 390 O ASN A 25 -1.961 -1.592 -7.276 1.00 9.33 O ATOM 391 CB ASN A 25 -3.804 -4.365 -7.417 1.00 16.78 C ATOM 392 CG ASN A 25 -4.655 -3.458 -8.293 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.997 -2.380 -7.809 1.00 25.66 O ATOM 394 ND2 ASN A 25 -5.120 -3.760 -9.535 1.00 24.70 N ATOM 0 H ASN A 25 -2.281 -5.669 -6.148 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.848 -3.755 -8.158 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.798 -5.362 -7.858 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.284 -4.451 -6.442 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.727 -3.103 -10.026 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.862 -4.643 -9.975 1.00 24.70 H new ATOM 401 N VAL A 26 -2.339 -2.482 -5.244 1.00 6.52 N ATOM 402 CA VAL A 26 -2.057 -1.324 -4.453 1.00 5.53 C ATOM 403 C VAL A 26 -0.692 -0.807 -4.754 1.00 4.42 C ATOM 404 O VAL A 26 -0.464 0.376 -4.999 1.00 3.40 O ATOM 405 CB VAL A 26 -2.247 -1.506 -2.977 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.851 -0.262 -2.163 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.698 -1.896 -2.649 1.00 8.12 C ATOM 0 H VAL A 26 -2.639 -3.275 -4.677 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.805 -0.586 -4.743 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.577 -2.316 -2.687 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.011 -0.455 -1.102 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.799 -0.034 -2.336 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.462 0.586 -2.473 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.806 -2.021 -1.572 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.372 -1.111 -2.993 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.945 -2.832 -3.150 1.00 8.12 H new ATOM 417 N LYS A 27 0.371 -1.629 -4.689 1.00 2.64 N ATOM 418 CA LYS A 27 1.716 -1.223 -4.954 1.00 4.14 C ATOM 419 C LYS A 27 2.059 -0.916 -6.371 1.00 5.58 C ATOM 420 O LYS A 27 3.093 -0.313 -6.654 1.00 4.11 O ATOM 421 CB LYS A 27 2.654 -2.290 -4.365 1.00 3.97 C ATOM 422 CG LYS A 27 2.614 -2.396 -2.839 1.00 7.45 C ATOM 423 CD LYS A 27 3.577 -3.491 -2.379 1.00 9.02 C ATOM 424 CE LYS A 27 3.401 -4.914 -2.914 1.00 12.90 C ATOM 425 NZ LYS A 27 4.520 -5.798 -2.519 1.00 15.47 N ATOM 0 H LYS A 27 0.290 -2.615 -4.442 1.00 2.64 H new ATOM 0 HA LYS A 27 1.842 -0.253 -4.473 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.394 -3.259 -4.791 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.675 -2.069 -4.675 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.890 -1.442 -2.390 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.601 -2.624 -2.506 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.587 -3.168 -2.633 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.522 -3.540 -1.292 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.464 -5.328 -2.542 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.328 -4.886 -4.001 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.369 -6.747 -2.916 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.414 -5.409 -2.881 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.564 -5.860 -1.482 1.00 15.47 H new ATOM 439 N ALA A 28 1.334 -1.360 -7.414 1.00 6.61 N ATOM 440 CA ALA A 28 1.580 -1.084 -8.795 1.00 7.74 C ATOM 441 C ALA A 28 1.375 0.334 -9.201 1.00 9.17 C ATOM 442 O ALA A 28 1.976 0.887 -10.122 1.00 11.45 O ATOM 443 CB ALA A 28 0.667 -2.002 -9.626 1.00 7.68 C ATOM 0 H ALA A 28 0.517 -1.955 -7.280 1.00 6.61 H new ATOM 0 HA ALA A 28 2.638 -1.274 -8.974 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.832 -1.815 -10.687 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.897 -3.044 -9.401 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.375 -1.799 -9.379 1.00 7.68 H new ATOM 449 N LYS A 29 0.524 1.043 -8.438 1.00 8.96 N ATOM 450 CA LYS A 29 0.144 2.417 -8.551 1.00 7.90 C ATOM 451 C LYS A 29 1.077 3.373 -7.890 1.00 6.92 C ATOM 452 O LYS A 29 1.360 4.484 -8.336 1.00 6.87 O ATOM 453 CB LYS A 29 -1.281 2.540 -7.987 1.00 10.28 C ATOM 454 CG LYS A 29 -2.308 1.625 -8.658 1.00 14.94 C ATOM 455 CD LYS A 29 -3.712 1.907 -8.120 1.00 19.69 C ATOM 456 CE LYS A 29 -4.785 0.974 -8.683 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.033 1.268 -10.112 1.00 24.98 N ATOM 0 H LYS A 29 0.050 0.598 -7.652 1.00 8.96 H new ATOM 0 HA LYS A 29 0.186 2.700 -9.603 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.257 2.318 -6.920 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.611 3.574 -8.090 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.289 1.777 -9.737 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.046 0.582 -8.478 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.700 1.818 -7.034 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.981 2.937 -8.353 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.469 -0.063 -8.569 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.709 1.090 -8.117 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.764 0.625 -10.477 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.355 2.252 -10.213 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.154 1.134 -10.652 1.00 24.98 H new ATOM 471 N ILE A 30 1.745 2.856 -6.844 1.00 4.57 N ATOM 472 CA ILE A 30 2.802 3.554 -6.180 1.00 5.58 C ATOM 473 C ILE A 30 4.035 3.589 -7.017 1.00 7.26 C ATOM 474 O ILE A 30 4.660 4.639 -7.148 1.00 9.46 O ATOM 475 CB ILE A 30 2.927 3.027 -4.781 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.653 3.152 -3.929 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.100 3.619 -3.983 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.564 2.221 -2.720 1.00 2.00 C ATOM 0 H ILE A 30 1.548 1.935 -6.452 1.00 4.57 H new ATOM 0 HA ILE A 30 2.579 4.614 -6.059 1.00 5.58 H new ATOM 0 HB ILE A 30 3.119 1.970 -4.963 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.574 4.181 -3.578 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.791 2.967 -4.570 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.117 3.184 -2.984 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.037 3.394 -4.492 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.979 4.700 -3.906 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.625 2.396 -2.194 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.604 1.185 -3.055 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.399 2.417 -2.047 1.00 2.00 H new ATOM 490 N GLN A 31 4.398 2.441 -7.617 1.00 7.06 N ATOM 491 CA GLN A 31 5.341 2.283 -8.680 1.00 8.67 C ATOM 492 C GLN A 31 5.188 3.115 -9.907 1.00 10.90 C ATOM 493 O GLN A 31 6.135 3.723 -10.404 1.00 9.63 O ATOM 494 CB GLN A 31 5.267 0.830 -9.176 1.00 9.12 C ATOM 495 CG GLN A 31 6.235 0.346 -10.257 1.00 10.76 C ATOM 496 CD GLN A 31 5.904 -0.915 -11.043 1.00 13.78 C ATOM 497 OE1 GLN A 31 4.796 -1.448 -11.022 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.012 -1.543 -11.520 1.00 14.76 N ATOM 0 H GLN A 31 3.996 1.548 -7.332 1.00 7.06 H new ATOM 0 HA GLN A 31 6.275 2.602 -8.216 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.398 0.183 -8.309 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.256 0.664 -9.547 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.356 1.157 -10.975 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.205 0.192 -9.783 1.00 10.76 H new ATOM 0 HE21 GLN A 31 7.911 -1.062 -11.518 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.944 -2.495 -11.880 1.00 14.76 H new ATOM 507 N ASP A 32 3.957 3.111 -10.449 1.00 10.93 N ATOM 508 CA ASP A 32 3.546 4.012 -11.480 1.00 14.01 C ATOM 509 C ASP A 32 3.833 5.454 -11.239 1.00 14.04 C ATOM 510 O ASP A 32 4.241 6.201 -12.128 1.00 13.39 O ATOM 511 CB ASP A 32 2.067 3.820 -11.858 1.00 18.01 C ATOM 512 CG ASP A 32 1.502 4.439 -13.128 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.144 4.412 -14.211 1.00 26.29 O ATOM 514 OD2 ASP A 32 0.349 4.942 -13.051 1.00 25.17 O ATOM 0 H ASP A 32 3.226 2.461 -10.161 1.00 10.93 H new ATOM 0 HA ASP A 32 4.181 3.731 -12.321 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.888 2.746 -11.918 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.472 4.196 -11.026 1.00 18.01 H new ATOM 519 N LYS A 33 3.472 5.931 -10.035 1.00 14.22 N ATOM 520 CA LYS A 33 3.667 7.275 -9.586 1.00 14.00 C ATOM 521 C LYS A 33 5.047 7.605 -9.130 1.00 12.37 C ATOM 522 O LYS A 33 5.883 8.282 -9.726 1.00 12.17 O ATOM 523 CB LYS A 33 2.673 7.646 -8.473 1.00 18.62 C ATOM 524 CG LYS A 33 2.698 9.122 -8.070 1.00 24.00 C ATOM 525 CD LYS A 33 1.811 9.352 -6.845 1.00 27.61 C ATOM 526 CE LYS A 33 1.874 10.759 -6.248 1.00 27.64 C ATOM 527 NZ LYS A 33 0.899 11.712 -6.824 1.00 30.06 N ATOM 0 H LYS A 33 3.018 5.345 -9.335 1.00 14.22 H new ATOM 0 HA LYS A 33 3.488 7.871 -10.481 1.00 14.00 H new ATOM 0 HB2 LYS A 33 1.666 7.388 -8.801 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.887 7.038 -7.594 1.00 18.62 H new ATOM 0 HG2 LYS A 33 3.721 9.429 -7.850 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.352 9.739 -8.899 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.778 9.137 -7.119 1.00 27.61 H new ATOM 0 HD3 LYS A 33 2.092 8.635 -6.074 1.00 27.61 H new ATOM 0 HE2 LYS A 33 1.707 10.692 -5.173 1.00 27.64 H new ATOM 0 HE3 LYS A 33 2.879 11.156 -6.390 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.008 12.639 -6.366 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.070 11.808 -7.845 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.066 11.359 -6.666 1.00 30.06 H new ATOM 541 N GLU A 34 5.433 7.069 -7.959 1.00 10.11 N ATOM 542 CA GLU A 34 6.659 7.333 -7.272 1.00 10.07 C ATOM 543 C GLU A 34 7.893 6.720 -7.840 1.00 9.32 C ATOM 544 O GLU A 34 8.975 7.304 -7.838 1.00 11.61 O ATOM 545 CB GLU A 34 6.649 6.965 -5.779 1.00 14.77 C ATOM 546 CG GLU A 34 5.569 7.718 -5.000 1.00 18.75 C ATOM 547 CD GLU A 34 5.746 9.191 -4.660 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.345 9.529 -3.604 1.00 21.95 O ATOM 549 OE2 GLU A 34 5.281 10.082 -5.421 1.00 25.19 O ATOM 0 H GLU A 34 4.845 6.403 -7.457 1.00 10.11 H new ATOM 0 HA GLU A 34 6.705 8.413 -7.413 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.488 5.892 -5.673 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.625 7.185 -5.347 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.642 7.628 -5.566 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.421 7.187 -4.060 1.00 18.75 H new ATOM 556 N GLY A 35 7.815 5.502 -8.406 1.00 7.22 N ATOM 557 CA GLY A 35 8.881 4.833 -9.085 1.00 6.29 C ATOM 558 C GLY A 35 9.805 4.108 -8.168 1.00 6.93 C ATOM 559 O GLY A 35 11.030 4.031 -8.242 1.00 7.41 O ATOM 0 H GLY A 35 6.956 4.952 -8.388 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.459 4.125 -9.798 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.451 5.563 -9.660 1.00 6.29 H new ATOM 563 N ILE A 36 9.169 3.432 -7.195 1.00 5.86 N ATOM 564 CA ILE A 36 9.771 2.576 -6.220 1.00 6.07 C ATOM 565 C ILE A 36 9.426 1.215 -6.717 1.00 6.36 C ATOM 566 O ILE A 36 8.251 1.085 -7.059 1.00 6.18 O ATOM 567 CB ILE A 36 9.286 2.718 -4.807 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.327 4.195 -4.384 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.345 1.950 -3.998 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.179 4.687 -3.503 1.00 9.49 C ATOM 0 H ILE A 36 8.157 3.489 -7.082 1.00 5.86 H new ATOM 0 HA ILE A 36 10.831 2.816 -6.140 1.00 6.07 H new ATOM 0 HB ILE A 36 8.267 2.358 -4.669 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.263 4.372 -3.854 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.351 4.807 -5.286 1.00 8.52 H new ATOM 0 HG21 ILE A 36 10.091 1.987 -2.939 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.373 0.912 -4.329 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.323 2.406 -4.153 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.323 5.743 -3.274 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.234 4.556 -4.030 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.160 4.114 -2.576 1.00 9.49 H new ATOM 582 N PRO A 37 10.242 0.204 -6.738 1.00 8.65 N ATOM 583 CA PRO A 37 9.798 -1.012 -7.354 1.00 9.18 C ATOM 584 C PRO A 37 8.978 -1.777 -6.372 1.00 9.85 C ATOM 585 O PRO A 37 9.249 -1.647 -5.180 1.00 8.51 O ATOM 586 CB PRO A 37 11.056 -1.764 -7.781 1.00 11.42 C ATOM 587 CG PRO A 37 12.039 -0.631 -8.118 1.00 9.27 C ATOM 588 CD PRO A 37 11.663 0.365 -7.011 1.00 8.33 C ATOM 0 HA PRO A 37 9.168 -0.842 -8.227 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.435 -2.403 -6.983 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.870 -2.406 -8.642 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.080 -0.948 -8.061 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.884 -0.225 -9.118 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.249 0.177 -6.112 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.879 1.386 -7.325 1.00 8.33 H new ATOM 596 N PRO A 38 7.965 -2.527 -6.691 1.00 8.71 N ATOM 597 CA PRO A 38 7.052 -2.891 -5.646 1.00 9.08 C ATOM 598 C PRO A 38 7.570 -3.861 -4.641 1.00 9.28 C ATOM 599 O PRO A 38 6.853 -4.204 -3.703 1.00 6.50 O ATOM 600 CB PRO A 38 5.872 -3.514 -6.389 1.00 10.31 C ATOM 601 CG PRO A 38 5.838 -2.648 -7.659 1.00 10.81 C ATOM 602 CD PRO A 38 7.337 -2.668 -7.996 1.00 12.00 C ATOM 0 HA PRO A 38 6.820 -2.007 -5.053 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.035 -4.568 -6.613 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.945 -3.449 -5.820 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.222 -3.080 -8.448 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.460 -1.642 -7.474 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.629 -3.597 -8.486 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.611 -1.854 -8.667 1.00 12.00 H new ATOM 610 N ASP A 39 8.793 -4.409 -4.755 1.00 11.20 N ATOM 611 CA ASP A 39 9.239 -5.392 -3.817 1.00 14.96 C ATOM 612 C ASP A 39 9.981 -4.750 -2.695 1.00 13.99 C ATOM 613 O ASP A 39 10.015 -5.280 -1.586 1.00 13.75 O ATOM 614 CB ASP A 39 10.065 -6.349 -4.692 1.00 24.16 C ATOM 615 CG ASP A 39 11.411 -5.753 -5.078 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.395 -4.725 -5.805 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.482 -6.211 -4.597 1.00 34.22 O ATOM 0 H ASP A 39 9.465 -4.176 -5.486 1.00 11.20 H new ATOM 0 HA ASP A 39 8.447 -5.935 -3.300 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.224 -7.284 -4.156 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.504 -6.590 -5.595 1.00 24.16 H new ATOM 622 N GLN A 40 10.539 -3.536 -2.849 1.00 11.60 N ATOM 623 CA GLN A 40 11.234 -2.728 -1.896 1.00 10.76 C ATOM 624 C GLN A 40 10.254 -2.017 -1.027 1.00 8.01 C ATOM 625 O GLN A 40 10.486 -1.720 0.143 1.00 8.96 O ATOM 626 CB GLN A 40 12.183 -1.760 -2.622 1.00 11.14 C ATOM 627 CG GLN A 40 13.107 -0.850 -1.810 1.00 14.85 C ATOM 628 CD GLN A 40 14.042 0.037 -2.620 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.669 0.516 -3.690 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.274 0.131 -2.052 1.00 18.16 N ATOM 0 H GLN A 40 10.495 -3.068 -3.754 1.00 11.60 H new ATOM 0 HA GLN A 40 11.846 -3.357 -1.250 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.812 -2.356 -3.283 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.571 -1.119 -3.257 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.492 -0.213 -1.175 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.710 -1.473 -1.149 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.457 -0.315 -1.153 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.015 0.648 -2.525 1.00 18.16 H new ATOM 639 N GLN A 41 9.037 -1.793 -1.555 1.00 6.52 N ATOM 640 CA GLN A 41 7.880 -1.312 -0.866 1.00 3.87 C ATOM 641 C GLN A 41 7.307 -2.338 0.050 1.00 4.79 C ATOM 642 O GLN A 41 6.969 -3.425 -0.416 1.00 6.34 O ATOM 643 CB GLN A 41 6.752 -1.035 -1.874 1.00 4.20 C ATOM 644 CG GLN A 41 6.965 0.051 -2.931 1.00 3.20 C ATOM 645 CD GLN A 41 5.705 0.240 -3.763 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.561 0.275 -3.312 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.920 0.427 -5.093 1.00 7.13 N ATOM 0 H GLN A 41 8.849 -1.962 -2.543 1.00 6.52 H new ATOM 0 HA GLN A 41 8.204 -0.427 -0.319 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.538 -1.968 -2.396 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.858 -0.775 -1.307 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.232 0.990 -2.447 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.798 -0.222 -3.579 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.869 0.398 -5.465 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.132 0.597 -5.718 1.00 7.13 H new ATOM 656 N ARG A 42 7.215 -2.005 1.350 1.00 5.73 N ATOM 657 CA ARG A 42 6.662 -2.816 2.390 1.00 6.97 C ATOM 658 C ARG A 42 5.555 -2.111 3.094 1.00 7.15 C ATOM 659 O ARG A 42 5.676 -1.016 3.641 1.00 7.33 O ATOM 660 CB ARG A 42 7.645 -3.389 3.424 1.00 13.23 C ATOM 661 CG ARG A 42 8.789 -4.051 2.652 1.00 21.27 C ATOM 662 CD ARG A 42 9.960 -4.578 3.483 1.00 26.14 C ATOM 663 NE ARG A 42 10.376 -5.923 2.995 1.00 32.26 N ATOM 664 CZ ARG A 42 10.446 -6.928 3.916 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.855 -6.655 5.189 1.00 35.30 N ATOM 666 NH2 ARG A 42 10.292 -8.252 3.622 1.00 36.39 N ATOM 0 H ARG A 42 7.551 -1.107 1.697 1.00 5.73 H new ATOM 0 HA ARG A 42 6.294 -3.686 1.846 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.026 -2.598 4.071 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.146 -4.114 4.067 1.00 13.23 H new ATOM 0 HG2 ARG A 42 8.377 -4.881 2.078 1.00 21.27 H new ATOM 0 HG3 ARG A 42 9.178 -3.329 1.934 1.00 21.27 H new ATOM 0 HD2 ARG A 42 10.799 -3.885 3.421 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.672 -4.637 4.533 1.00 26.14 H new ATOM 0 HE ARG A 42 10.599 -6.086 2.013 1.00 32.26 H new ATOM 0 HH11 ARG A 42 11.107 -5.702 5.450 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.908 -7.404 5.879 1.00 35.30 H new ATOM 0 HH21 ARG A 42 10.112 -8.543 2.661 1.00 36.39 H new ATOM 0 HH22 ARG A 42 10.357 -8.950 4.363 1.00 36.39 H new ATOM 680 N LEU A 43 4.358 -2.712 2.969 1.00 4.65 N ATOM 681 CA LEU A 43 3.121 -2.087 3.322 1.00 3.51 C ATOM 682 C LEU A 43 2.602 -2.577 4.630 1.00 5.56 C ATOM 683 O LEU A 43 2.213 -3.735 4.775 1.00 4.19 O ATOM 684 CB LEU A 43 2.133 -2.266 2.157 1.00 3.74 C ATOM 685 CG LEU A 43 0.885 -1.367 2.154 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.152 0.147 2.105 1.00 6.41 C ATOM 687 CD2 LEU A 43 -0.122 -1.744 1.055 1.00 9.55 C ATOM 0 H LEU A 43 4.247 -3.661 2.612 1.00 4.65 H new ATOM 0 HA LEU A 43 3.273 -1.019 3.475 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.674 -2.098 1.226 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.802 -3.305 2.150 1.00 3.74 H new ATOM 0 HG LEU A 43 0.451 -1.570 3.133 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.203 0.684 2.107 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.738 0.442 2.976 1.00 6.41 H new ATOM 0 HD13 LEU A 43 1.705 0.390 1.197 1.00 6.41 H new ATOM 0 HD21 LEU A 43 -0.981 -1.075 1.103 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.354 -1.653 0.079 1.00 9.55 H new ATOM 0 HD23 LEU A 43 -0.454 -2.772 1.203 1.00 9.55 H new ATOM 699 N ILE A 44 2.509 -1.669 5.617 1.00 4.58 N ATOM 700 CA ILE A 44 2.190 -1.945 6.984 1.00 5.55 C ATOM 701 C ILE A 44 0.778 -1.547 7.243 1.00 5.46 C ATOM 702 O ILE A 44 0.498 -0.353 7.152 1.00 6.04 O ATOM 703 CB ILE A 44 3.101 -1.333 8.007 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.580 -1.365 7.587 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.818 -1.931 9.396 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.198 -2.731 7.293 1.00 13.90 C ATOM 0 H ILE A 44 2.667 -0.676 5.448 1.00 4.58 H new ATOM 0 HA ILE A 44 2.335 -3.018 7.107 1.00 5.55 H new ATOM 0 HB ILE A 44 2.879 -0.268 8.075 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.691 -0.747 6.696 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.165 -0.894 8.377 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.485 -1.479 10.130 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.783 -1.731 9.675 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.984 -3.008 9.369 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.243 -2.604 7.009 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.137 -3.357 8.183 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.656 -3.208 6.476 1.00 13.90 H new ATOM 718 N PHE A 45 -0.143 -2.460 7.601 1.00 6.75 N ATOM 719 CA PHE A 45 -1.361 -2.041 8.221 1.00 4.70 C ATOM 720 C PHE A 45 -1.223 -2.177 9.699 1.00 6.34 C ATOM 721 O PHE A 45 -1.064 -3.291 10.196 1.00 5.45 O ATOM 722 CB PHE A 45 -2.624 -2.729 7.676 1.00 5.51 C ATOM 723 CG PHE A 45 -3.911 -2.587 8.413 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.396 -1.349 8.765 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.670 -3.725 8.552 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.652 -1.327 9.325 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.880 -3.687 9.203 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.382 -2.464 9.579 1.00 6.84 C ATOM 0 H PHE A 45 -0.049 -3.466 7.465 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.517 -0.993 7.965 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.785 -2.361 6.663 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.408 -3.794 7.598 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.824 -0.446 8.611 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.312 -4.659 8.145 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.086 -0.371 9.577 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.423 -4.596 9.414 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.342 -2.397 10.070 1.00 6.84 H new ATOM 738 N ALA A 46 -1.247 -1.048 10.429 1.00 6.53 N ATOM 739 CA ALA A 46 -1.054 -1.010 11.846 1.00 7.15 C ATOM 740 C ALA A 46 0.322 -1.443 12.219 1.00 9.00 C ATOM 741 O ALA A 46 1.275 -0.691 12.026 1.00 11.15 O ATOM 742 CB ALA A 46 -2.215 -1.716 12.566 1.00 8.99 C ATOM 0 H ALA A 46 -1.407 -0.128 10.018 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.099 0.018 12.206 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.052 -1.678 13.643 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.152 -1.215 12.323 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.265 -2.756 12.243 1.00 8.99 H new ATOM 748 N GLY A 47 0.496 -2.716 12.619 1.00 9.35 N ATOM 749 CA GLY A 47 1.733 -3.420 12.757 1.00 11.68 C ATOM 750 C GLY A 47 1.799 -4.683 11.969 1.00 11.14 C ATOM 751 O GLY A 47 2.682 -5.524 12.134 1.00 13.93 O ATOM 0 H GLY A 47 -0.301 -3.302 12.867 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.548 -2.767 12.447 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.893 -3.651 13.810 1.00 11.68 H new ATOM 755 N LYS A 48 0.873 -4.959 11.034 1.00 10.47 N ATOM 756 CA LYS A 48 0.883 -6.163 10.262 1.00 8.82 C ATOM 757 C LYS A 48 1.428 -5.786 8.928 1.00 7.68 C ATOM 758 O LYS A 48 0.817 -4.943 8.272 1.00 6.47 O ATOM 759 CB LYS A 48 -0.535 -6.668 9.945 1.00 9.74 C ATOM 760 CG LYS A 48 -1.080 -7.418 11.161 1.00 14.14 C ATOM 761 CD LYS A 48 -2.555 -7.793 10.999 1.00 16.32 C ATOM 762 CE LYS A 48 -3.081 -8.506 12.246 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.389 -9.812 12.310 1.00 23.92 N ATOM 0 H LYS A 48 0.100 -4.332 10.809 1.00 10.47 H new ATOM 0 HA LYS A 48 1.438 -6.919 10.816 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.186 -5.830 9.697 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.515 -7.325 9.075 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.493 -8.322 11.320 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.960 -6.799 12.050 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.144 -6.895 10.814 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.676 -8.438 10.129 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.882 -7.918 13.142 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.161 -8.642 12.188 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -2.931 -10.463 12.914 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -2.312 -10.211 11.353 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -1.437 -9.681 12.708 1.00 23.92 H new ATOM 777 N GLN A 49 2.480 -6.498 8.486 1.00 8.89 N ATOM 778 CA GLN A 49 2.988 -6.304 7.163 1.00 7.18 C ATOM 779 C GLN A 49 2.196 -7.159 6.234 1.00 8.23 C ATOM 780 O GLN A 49 1.898 -8.316 6.527 1.00 9.70 O ATOM 781 CB GLN A 49 4.449 -6.770 7.046 1.00 11.67 C ATOM 782 CG GLN A 49 5.142 -6.241 5.788 1.00 15.82 C ATOM 783 CD GLN A 49 6.620 -6.510 6.029 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.473 -5.645 6.225 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.927 -7.813 5.790 1.00 20.67 N ATOM 0 H GLN A 49 2.974 -7.200 9.037 1.00 8.89 H new ATOM 0 HA GLN A 49 2.921 -5.242 6.926 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.002 -6.441 7.926 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.479 -7.860 7.041 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.786 -6.752 4.893 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.950 -5.178 5.646 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.182 -8.492 5.634 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.902 -8.111 5.767 1.00 20.67 H new ATOM 794 N LEU A 50 1.627 -6.592 5.156 1.00 6.51 N ATOM 795 CA LEU A 50 0.713 -7.185 4.229 1.00 7.41 C ATOM 796 C LEU A 50 1.324 -7.857 3.049 1.00 8.27 C ATOM 797 O LEU A 50 2.359 -7.505 2.484 1.00 8.34 O ATOM 798 CB LEU A 50 -0.418 -6.217 3.842 1.00 7.13 C ATOM 799 CG LEU A 50 -1.128 -5.530 5.020 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.168 -4.515 4.518 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.835 -6.512 5.970 1.00 8.14 C ATOM 0 H LEU A 50 1.828 -5.622 4.911 1.00 6.51 H new ATOM 0 HA LEU A 50 0.274 -8.014 4.783 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.007 -5.448 3.188 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.160 -6.765 3.262 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.336 -5.031 5.578 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.656 -4.043 5.370 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.672 -3.753 3.916 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.914 -5.028 3.911 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.314 -5.957 6.777 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.589 -7.073 5.418 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.104 -7.203 6.389 1.00 8.14 H new ATOM 813 N GLU A 51 0.740 -8.965 2.558 1.00 9.43 N ATOM 814 CA GLU A 51 1.360 -9.814 1.589 1.00 11.90 C ATOM 815 C GLU A 51 0.808 -9.532 0.234 1.00 11.49 C ATOM 816 O GLU A 51 -0.392 -9.290 0.116 1.00 9.88 O ATOM 817 CB GLU A 51 1.278 -11.322 1.880 1.00 16.56 C ATOM 818 CG GLU A 51 1.832 -11.732 3.246 1.00 26.06 C ATOM 819 CD GLU A 51 1.572 -13.164 3.692 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.128 -14.064 3.007 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.777 -13.404 4.639 1.00 32.13 O ATOM 0 H GLU A 51 -0.188 -9.279 2.843 1.00 9.43 H new ATOM 0 HA GLU A 51 2.421 -9.570 1.641 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.236 -11.636 1.814 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.823 -11.860 1.104 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.910 -11.569 3.238 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.414 -11.061 3.997 1.00 26.06 H new ATOM 828 N ASP A 52 1.562 -9.638 -0.874 1.00 12.71 N ATOM 829 CA ASP A 52 1.191 -9.436 -2.241 1.00 16.56 C ATOM 830 C ASP A 52 -0.085 -10.034 -2.724 1.00 15.83 C ATOM 831 O ASP A 52 -0.972 -9.305 -3.164 1.00 17.21 O ATOM 832 CB ASP A 52 2.333 -9.959 -3.129 1.00 21.05 C ATOM 833 CG ASP A 52 3.668 -9.251 -2.951 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.775 -8.058 -3.341 1.00 28.37 O ATOM 835 OD2 ASP A 52 4.639 -9.867 -2.435 1.00 25.82 O ATOM 0 H ASP A 52 2.546 -9.896 -0.800 1.00 12.71 H new ATOM 0 HA ASP A 52 1.014 -8.362 -2.307 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.473 -11.021 -2.926 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.030 -9.872 -4.172 1.00 21.05 H new ATOM 840 N GLY A 53 -0.305 -11.351 -2.564 1.00 15.00 N ATOM 841 CA GLY A 53 -1.392 -12.152 -3.035 1.00 11.77 C ATOM 842 C GLY A 53 -2.577 -12.181 -2.133 1.00 11.10 C ATOM 843 O GLY A 53 -3.312 -13.165 -2.207 1.00 11.25 O ATOM 0 H GLY A 53 0.362 -11.919 -2.041 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.704 -11.780 -4.011 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.038 -13.172 -3.181 1.00 11.77 H new ATOM 847 N ARG A 54 -2.778 -11.156 -1.285 1.00 8.53 N ATOM 848 CA ARG A 54 -3.991 -11.086 -0.531 1.00 9.05 C ATOM 849 C ARG A 54 -4.714 -9.865 -0.988 1.00 8.96 C ATOM 850 O ARG A 54 -4.163 -8.999 -1.665 1.00 11.60 O ATOM 851 CB ARG A 54 -3.657 -11.003 0.968 1.00 7.97 C ATOM 852 CG ARG A 54 -3.401 -12.317 1.708 1.00 9.62 C ATOM 853 CD ARG A 54 -4.669 -13.174 1.694 1.00 12.20 C ATOM 854 NE ARG A 54 -4.289 -14.385 2.474 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.164 -15.389 2.772 1.00 22.08 C ATOM 856 NH1 ARG A 54 -6.432 -15.420 2.266 1.00 23.38 N ATOM 857 NH2 ARG A 54 -4.713 -16.418 3.547 1.00 25.50 N ATOM 0 H ARG A 54 -2.120 -10.394 -1.123 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.613 -11.969 -0.682 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.773 -10.375 1.081 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.479 -10.490 1.468 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.580 -12.857 1.236 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.099 -12.114 2.736 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.510 -12.652 2.151 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.967 -13.430 0.677 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.327 -14.468 2.802 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -6.751 -14.677 1.644 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -7.060 -16.186 2.510 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -3.750 -16.419 3.883 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -5.339 -17.186 3.790 1.00 25.50 H new ATOM 871 N THR A 55 -5.964 -9.725 -0.512 1.00 9.05 N ATOM 872 CA THR A 55 -6.704 -8.525 -0.752 1.00 9.03 C ATOM 873 C THR A 55 -6.782 -7.660 0.459 1.00 8.15 C ATOM 874 O THR A 55 -6.260 -7.991 1.523 1.00 5.91 O ATOM 875 CB THR A 55 -8.084 -8.818 -1.259 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.847 -9.590 -0.343 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.951 -9.592 -2.581 1.00 11.71 C ATOM 0 H THR A 55 -6.458 -10.433 0.032 1.00 9.05 H new ATOM 0 HA THR A 55 -6.158 -7.980 -1.522 1.00 9.03 H new ATOM 0 HB THR A 55 -8.606 -7.871 -1.396 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.346 -10.396 -0.098 1.00 11.95 H new ATOM 0 HG21 THR A 55 -8.943 -9.818 -2.972 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.406 -8.986 -3.304 1.00 11.71 H new ATOM 0 HG23 THR A 55 -7.410 -10.522 -2.405 1.00 11.71 H new ATOM 885 N LEU A 56 -7.519 -6.551 0.274 1.00 6.91 N ATOM 886 CA LEU A 56 -7.940 -5.644 1.297 1.00 8.29 C ATOM 887 C LEU A 56 -9.134 -6.178 2.010 1.00 8.05 C ATOM 888 O LEU A 56 -9.392 -5.847 3.166 1.00 10.17 O ATOM 889 CB LEU A 56 -8.387 -4.303 0.690 1.00 6.60 C ATOM 890 CG LEU A 56 -7.342 -3.665 -0.240 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.920 -2.431 -0.953 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.049 -3.351 0.530 1.00 9.85 C ATOM 0 H LEU A 56 -7.842 -6.269 -0.652 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.091 -5.515 1.969 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.311 -4.457 0.132 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.615 -3.607 1.497 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.082 -4.382 -1.018 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -7.161 -1.998 -1.605 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.784 -2.726 -1.548 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.226 -1.692 -0.212 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.323 -2.900 -0.147 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.268 -2.657 1.342 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.638 -4.273 0.942 1.00 9.85 H new ATOM 904 N SER A 57 -9.996 -7.002 1.388 1.00 8.92 N ATOM 905 CA SER A 57 -11.074 -7.762 1.940 1.00 9.00 C ATOM 906 C SER A 57 -10.701 -8.856 2.881 1.00 9.44 C ATOM 907 O SER A 57 -11.344 -9.035 3.914 1.00 10.91 O ATOM 908 CB SER A 57 -11.924 -8.314 0.783 1.00 10.32 C ATOM 909 OG SER A 57 -13.086 -8.951 1.294 1.00 13.59 O ATOM 0 H SER A 57 -9.926 -7.150 0.381 1.00 8.92 H new ATOM 0 HA SER A 57 -11.633 -7.067 2.567 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.209 -7.504 0.112 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.339 -9.023 0.197 1.00 10.32 H new ATOM 0 HG SER A 57 -13.622 -9.298 0.551 1.00 13.59 H new ATOM 915 N ASP A 58 -9.658 -9.640 2.553 1.00 9.11 N ATOM 916 CA ASP A 58 -9.005 -10.513 3.478 1.00 7.91 C ATOM 917 C ASP A 58 -8.583 -9.957 4.795 1.00 9.12 C ATOM 918 O ASP A 58 -8.668 -10.587 5.848 1.00 8.61 O ATOM 919 CB ASP A 58 -7.619 -10.893 2.930 1.00 8.41 C ATOM 920 CG ASP A 58 -7.867 -12.029 1.949 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.397 -13.103 2.340 1.00 11.70 O ATOM 922 OD2 ASP A 58 -7.383 -11.782 0.812 1.00 10.05 O ATOM 0 H ASP A 58 -9.257 -9.667 1.615 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.766 -11.283 3.603 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.146 -10.044 2.436 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.952 -11.207 3.733 1.00 8.41 H new ATOM 927 N TYR A 59 -8.063 -8.717 4.828 1.00 7.97 N ATOM 928 CA TYR A 59 -7.592 -8.051 6.003 1.00 8.45 C ATOM 929 C TYR A 59 -8.556 -7.156 6.702 1.00 10.98 C ATOM 930 O TYR A 59 -8.285 -6.859 7.864 1.00 12.95 O ATOM 931 CB TYR A 59 -6.339 -7.200 5.739 1.00 7.94 C ATOM 932 CG TYR A 59 -5.269 -8.157 5.341 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.715 -9.002 6.274 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.751 -7.991 4.078 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.600 -9.694 5.861 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.697 -8.774 3.671 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.119 -9.634 4.574 1.00 6.76 C ATOM 938 OH TYR A 59 -1.945 -10.314 4.187 1.00 7.63 O ATOM 0 H TYR A 59 -7.966 -8.148 3.987 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.392 -8.904 6.652 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.522 -6.470 4.951 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.052 -6.642 6.630 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.128 -9.115 7.265 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.169 -7.251 3.411 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.080 -10.311 6.579 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.329 -8.714 2.657 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.897 -10.352 3.209 1.00 7.63 H new ATOM 948 N ASN A 60 -9.617 -6.751 5.981 1.00 12.38 N ATOM 949 CA ASN A 60 -10.702 -5.929 6.420 1.00 13.94 C ATOM 950 C ASN A 60 -10.251 -4.516 6.557 1.00 14.16 C ATOM 951 O ASN A 60 -10.325 -3.904 7.622 1.00 14.26 O ATOM 952 CB ASN A 60 -11.460 -6.428 7.662 1.00 19.23 C ATOM 953 CG ASN A 60 -11.983 -7.851 7.529 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.497 -8.849 8.060 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.166 -7.910 6.861 1.00 24.09 N ATOM 0 H ASN A 60 -9.723 -7.024 5.004 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.455 -5.995 5.635 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.799 -6.373 8.527 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.298 -5.759 7.858 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.669 -8.794 6.792 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.550 -7.070 6.429 1.00 24.09 H new ATOM 962 N ILE A 61 -9.685 -4.018 5.443 1.00 11.08 N ATOM 963 CA ILE A 61 -9.122 -2.709 5.322 1.00 11.78 C ATOM 964 C ILE A 61 -10.148 -1.775 4.781 1.00 13.74 C ATOM 965 O ILE A 61 -10.607 -1.986 3.659 1.00 14.60 O ATOM 966 CB ILE A 61 -7.807 -2.658 4.601 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.893 -3.642 5.351 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.212 -1.258 4.373 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.473 -3.640 4.787 1.00 11.42 C ATOM 0 H ILE A 61 -9.617 -4.558 4.581 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.850 -2.374 6.323 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.940 -2.958 3.561 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.865 -3.378 6.408 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.309 -4.647 5.285 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.263 -1.348 3.844 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.904 -0.661 3.779 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.047 -0.772 5.335 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.859 -4.348 5.344 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.498 -3.930 3.737 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.047 -2.641 4.878 1.00 11.42 H new ATOM 981 N GLN A 62 -10.459 -0.719 5.553 1.00 13.97 N ATOM 982 CA GLN A 62 -11.607 0.086 5.271 1.00 15.52 C ATOM 983 C GLN A 62 -11.199 1.179 4.343 1.00 13.94 C ATOM 984 O GLN A 62 -10.038 1.388 3.995 1.00 12.15 O ATOM 985 CB GLN A 62 -12.341 0.570 6.533 1.00 19.53 C ATOM 986 CG GLN A 62 -12.796 -0.537 7.486 1.00 26.38 C ATOM 987 CD GLN A 62 -13.794 0.035 8.482 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.500 0.217 9.663 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.040 0.272 7.991 1.00 32.71 N ATOM 0 H GLN A 62 -9.920 -0.424 6.367 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.361 -0.524 4.774 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.685 1.249 7.077 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.214 1.146 6.228 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.252 -1.352 6.924 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.938 -0.955 8.013 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.239 0.107 7.004 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.775 0.615 8.609 1.00 32.71 H new ATOM 998 N LYS A 63 -12.152 1.926 3.757 1.00 11.73 N ATOM 999 CA LYS A 63 -11.989 3.138 3.017 1.00 11.97 C ATOM 1000 C LYS A 63 -11.458 4.206 3.910 1.00 10.41 C ATOM 1001 O LYS A 63 -11.591 4.289 5.130 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.319 3.538 2.356 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.416 3.971 3.330 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.411 4.996 2.783 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.298 5.804 3.733 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.632 6.444 4.889 1.00 25.97 N ATOM 0 H LYS A 63 -13.133 1.651 3.808 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.264 2.988 2.217 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.130 4.353 1.658 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.685 2.695 1.770 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.968 3.086 3.645 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.945 4.387 4.220 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.842 5.711 2.189 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.073 4.467 2.097 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.794 6.583 3.154 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.077 5.144 4.113 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -16.296 7.094 5.356 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -15.330 5.713 5.564 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -14.801 6.976 4.560 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.750 5.215 3.371 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.995 6.193 4.090 1.00 10.94 C ATOM 1022 C GLU A 64 -9.185 5.751 5.259 1.00 9.74 C ATOM 1023 O GLU A 64 -8.816 6.497 6.165 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.024 7.281 4.443 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.910 7.761 3.293 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.913 8.825 3.717 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.992 8.425 4.232 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -12.629 10.043 3.569 1.00 32.61 O ATOM 0 H GLU A 64 -10.703 5.356 2.362 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.180 6.535 3.452 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.667 6.902 5.237 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.490 8.141 4.848 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.280 8.160 2.499 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.447 6.909 2.876 1.00 24.16 H new ATOM 1035 N SER A 65 -8.613 4.536 5.181 1.00 6.85 N ATOM 1036 CA SER A 65 -7.672 3.958 6.089 1.00 6.90 C ATOM 1037 C SER A 65 -6.298 4.279 5.608 1.00 4.72 C ATOM 1038 O SER A 65 -5.999 4.156 4.421 1.00 3.91 O ATOM 1039 CB SER A 65 -7.929 2.442 6.111 1.00 7.28 C ATOM 1040 OG SER A 65 -7.147 1.777 7.093 1.00 10.56 O ATOM 0 H SER A 65 -8.831 3.903 4.412 1.00 6.85 H new ATOM 0 HA SER A 65 -7.775 4.351 7.101 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.986 2.258 6.305 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.708 2.024 5.129 1.00 7.28 H new ATOM 0 HG SER A 65 -7.344 0.817 7.073 1.00 10.56 H new ATOM 1046 N THR A 66 -5.438 4.814 6.493 1.00 4.48 N ATOM 1047 CA THR A 66 -4.076 5.056 6.130 1.00 3.80 C ATOM 1048 C THR A 66 -3.176 3.890 6.357 1.00 4.60 C ATOM 1049 O THR A 66 -3.076 3.345 7.456 1.00 5.33 O ATOM 1050 CB THR A 66 -3.453 6.223 6.836 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.301 7.361 6.797 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.178 6.679 6.107 1.00 3.40 C ATOM 0 H THR A 66 -5.681 5.076 7.448 1.00 4.48 H new ATOM 0 HA THR A 66 -4.158 5.267 5.064 1.00 3.80 H new ATOM 0 HB THR A 66 -3.260 5.888 7.855 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.871 8.106 7.266 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.741 7.527 6.635 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.461 5.859 6.081 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.428 6.975 5.088 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.482 3.396 5.317 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.457 2.417 5.504 1.00 3.85 C ATOM 1062 C LEU A 67 -0.113 3.058 5.438 1.00 3.80 C ATOM 1063 O LEU A 67 0.095 4.096 4.812 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.483 1.550 4.233 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.775 0.716 4.221 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.503 0.812 2.870 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.433 -0.772 4.401 1.00 8.12 C ATOM 0 H LEU A 67 -2.630 3.674 4.347 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.615 1.897 6.449 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.434 2.181 3.346 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.612 0.895 4.206 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.403 1.103 5.024 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.411 0.209 2.902 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.765 1.851 2.671 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.851 0.444 2.078 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.351 -1.360 4.392 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.786 -1.098 3.587 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.920 -0.915 5.352 1.00 8.12 H new ATOM 1079 N HIS A 68 0.865 2.494 6.168 1.00 2.94 N ATOM 1080 CA HIS A 68 2.191 3.015 6.292 1.00 4.17 C ATOM 1081 C HIS A 68 3.057 2.271 5.335 1.00 5.32 C ATOM 1082 O HIS A 68 3.119 1.042 5.324 1.00 7.70 O ATOM 1083 CB HIS A 68 2.699 2.911 7.740 1.00 5.57 C ATOM 1084 CG HIS A 68 1.617 2.893 8.779 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.838 3.941 9.224 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.328 1.835 9.583 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.149 3.463 10.295 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.461 2.214 10.588 1.00 16.30 N ATOM 0 H HIS A 68 0.725 1.633 6.697 1.00 2.94 H new ATOM 0 HA HIS A 68 2.209 4.078 6.050 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.295 2.004 7.838 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.363 3.752 7.940 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.722 0.838 9.453 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.576 4.043 10.847 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.135 1.656 11.377 1.00 16.30 H new ATOM 1096 N LEU A 69 3.854 2.994 4.528 1.00 5.29 N ATOM 1097 CA LEU A 69 4.577 2.356 3.472 1.00 3.97 C ATOM 1098 C LEU A 69 6.001 2.525 3.875 1.00 5.07 C ATOM 1099 O LEU A 69 6.468 3.654 4.019 1.00 4.34 O ATOM 1100 CB LEU A 69 4.276 2.888 2.061 1.00 6.08 C ATOM 1101 CG LEU A 69 5.212 2.382 0.950 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.265 0.869 0.679 1.00 9.96 C ATOM 1103 CD2 LEU A 69 4.897 3.054 -0.397 1.00 6.87 C ATOM 0 H LEU A 69 3.997 4.001 4.603 1.00 5.29 H new ATOM 0 HA LEU A 69 4.283 1.312 3.367 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.252 2.619 1.801 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.323 3.977 2.084 1.00 6.08 H new ATOM 0 HG LEU A 69 6.184 2.654 1.362 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.968 0.669 -0.130 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.591 0.349 1.580 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.274 0.515 0.395 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.576 2.675 -1.161 1.00 6.87 H new ATOM 0 HD22 LEU A 69 3.869 2.832 -0.683 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.022 4.133 -0.304 1.00 6.87 H new ATOM 1115 N VAL A 70 6.745 1.443 4.164 1.00 4.29 N ATOM 1116 CA VAL A 70 8.122 1.535 4.542 1.00 6.26 C ATOM 1117 C VAL A 70 8.884 0.905 3.428 1.00 9.22 C ATOM 1118 O VAL A 70 8.361 0.221 2.549 1.00 9.36 O ATOM 1119 CB VAL A 70 8.465 0.987 5.895 1.00 8.69 C ATOM 1120 CG1 VAL A 70 7.729 1.739 7.017 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.086 -0.497 6.043 1.00 8.54 C ATOM 0 H VAL A 70 6.386 0.489 4.135 1.00 4.29 H new ATOM 0 HA VAL A 70 8.395 2.582 4.677 1.00 6.26 H new ATOM 0 HB VAL A 70 9.544 1.112 5.982 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.004 1.313 7.982 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.008 2.792 6.993 1.00 9.76 H new ATOM 0 HG13 VAL A 70 6.653 1.646 6.872 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.356 -0.844 7.041 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.012 -0.615 5.896 1.00 8.54 H new ATOM 0 HG23 VAL A 70 8.621 -1.085 5.298 1.00 8.54 H new ATOM 1131 N LEU A 71 10.207 1.147 3.404 1.00 12.71 N ATOM 1132 CA LEU A 71 11.085 0.580 2.427 1.00 16.06 C ATOM 1133 C LEU A 71 11.899 -0.502 3.048 1.00 18.09 C ATOM 1134 O LEU A 71 12.329 -0.463 4.200 1.00 19.26 O ATOM 1135 CB LEU A 71 12.055 1.638 1.874 1.00 17.10 C ATOM 1136 CG LEU A 71 11.443 2.841 1.138 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.551 3.906 1.092 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.901 2.559 -0.274 1.00 17.51 C ATOM 0 H LEU A 71 10.677 1.750 4.079 1.00 12.71 H new ATOM 0 HA LEU A 71 10.469 0.189 1.617 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.649 2.018 2.705 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.744 1.140 1.191 1.00 17.10 H new ATOM 0 HG LEU A 71 10.553 3.158 1.682 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.181 4.794 0.579 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.844 4.170 2.108 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.414 3.510 0.556 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.494 3.477 -0.697 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.709 2.194 -0.908 1.00 17.51 H new ATOM 0 HD23 LEU A 71 10.115 1.805 -0.218 1.00 17.51 H new ATOM 1150 N ARG A 72 12.300 -1.481 2.217 1.00 21.47 N ATOM 1151 CA ARG A 72 13.366 -2.403 2.457 1.00 25.83 C ATOM 1152 C ARG A 72 14.729 -1.818 2.599 1.00 27.74 C ATOM 1153 O ARG A 72 15.128 -0.944 1.830 1.00 30.65 O ATOM 1154 CB ARG A 72 13.297 -3.482 1.363 1.00 28.49 C ATOM 1155 CG ARG A 72 14.147 -4.730 1.608 1.00 31.79 C ATOM 1156 CD ARG A 72 13.973 -5.920 0.663 1.00 34.05 C ATOM 1157 NE ARG A 72 14.562 -5.474 -0.631 1.00 35.08 N ATOM 1158 CZ ARG A 72 14.003 -5.725 -1.850 1.00 34.67 C ATOM 1159 NH1 ARG A 72 12.856 -6.456 -1.964 1.00 35.02 N ATOM 1160 NH2 ARG A 72 14.430 -5.171 -3.022 1.00 34.97 N ATOM 0 H ARG A 72 11.848 -1.638 1.316 1.00 21.47 H new ATOM 0 HA ARG A 72 13.209 -2.828 3.448 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.258 -3.790 1.247 1.00 28.49 H new ATOM 0 HB3 ARG A 72 13.605 -3.035 0.418 1.00 28.49 H new ATOM 0 HG2 ARG A 72 15.195 -4.431 1.577 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.945 -5.077 2.621 1.00 31.79 H new ATOM 0 HD2 ARG A 72 14.483 -6.805 1.045 1.00 34.05 H new ATOM 0 HD3 ARG A 72 12.921 -6.183 0.548 1.00 34.05 H new ATOM 0 HE ARG A 72 15.436 -4.949 -0.604 1.00 35.08 H new ATOM 0 HH11 ARG A 72 12.401 -6.825 -1.129 1.00 35.02 H new ATOM 0 HH12 ARG A 72 12.453 -6.633 -2.884 1.00 35.02 H new ATOM 0 HH21 ARG A 72 15.217 -4.522 -3.022 1.00 34.97 H new ATOM 0 HH22 ARG A 72 13.962 -5.406 -3.897 1.00 34.97 H new ATOM 1174 N LEU A 73 15.464 -2.242 3.641 1.00 28.93 N ATOM 1175 CA LEU A 73 16.825 -1.868 3.871 1.00 30.76 C ATOM 1176 C LEU A 73 17.840 -2.857 3.410 1.00 32.18 C ATOM 1177 O LEU A 73 17.673 -4.053 3.648 1.00 32.31 O ATOM 1178 CB LEU A 73 16.958 -1.642 5.387 1.00 30.53 C ATOM 1179 CG LEU A 73 18.252 -0.886 5.733 1.00 30.16 C ATOM 1180 CD1 LEU A 73 18.266 0.590 5.300 1.00 29.11 C ATOM 1181 CD2 LEU A 73 18.464 -0.939 7.256 1.00 29.57 C ATOM 0 H LEU A 73 15.095 -2.872 4.353 1.00 28.93 H new ATOM 0 HA LEU A 73 17.036 -0.976 3.281 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.098 -1.078 5.749 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.948 -2.603 5.901 1.00 30.53 H new ATOM 0 HG LEU A 73 19.048 -1.383 5.179 1.00 30.16 H new ATOM 0 HD11 LEU A 73 19.216 1.044 5.584 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.143 0.653 4.219 1.00 29.11 H new ATOM 0 HD13 LEU A 73 17.450 1.121 5.790 1.00 29.11 H new ATOM 0 HD21 LEU A 73 19.379 -0.406 7.515 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.617 -0.471 7.758 1.00 29.57 H new ATOM 0 HD23 LEU A 73 18.546 -1.978 7.576 1.00 29.57 H new ATOM 1193 N ARG A 74 18.870 -2.446 2.650 1.00 33.82 N ATOM 1194 CA ARG A 74 20.073 -3.092 2.224 1.00 35.33 C ATOM 1195 C ARG A 74 21.138 -2.058 2.357 1.00 36.22 C ATOM 1196 O ARG A 74 21.603 -1.638 3.415 1.00 36.70 O ATOM 1197 CB ARG A 74 20.045 -3.498 0.741 1.00 36.91 C ATOM 1198 CG ARG A 74 19.078 -4.650 0.457 1.00 38.62 C ATOM 1199 CD ARG A 74 19.083 -5.161 -0.985 1.00 39.75 C ATOM 1200 NE ARG A 74 18.043 -6.219 -1.120 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.610 -6.754 -2.299 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.810 -6.185 -3.524 1.00 42.75 N ATOM 1203 NH2 ARG A 74 16.816 -7.854 -2.155 1.00 41.93 N ATOM 0 H ARG A 74 18.847 -1.498 2.275 1.00 33.82 H new ATOM 0 HA ARG A 74 20.221 -3.995 2.816 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.761 -2.635 0.139 1.00 36.91 H new ATOM 0 HB3 ARG A 74 21.049 -3.788 0.430 1.00 36.91 H new ATOM 0 HG2 ARG A 74 19.321 -5.480 1.121 1.00 38.62 H new ATOM 0 HG3 ARG A 74 18.068 -4.326 0.708 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.882 -4.343 -1.677 1.00 39.75 H new ATOM 0 HD3 ARG A 74 20.064 -5.561 -1.241 1.00 39.75 H new ATOM 0 HE ARG A 74 17.620 -6.572 -0.262 1.00 41.13 H new ATOM 0 HH11 ARG A 74 18.313 -5.301 -3.600 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.457 -6.644 -4.363 1.00 42.75 H new ATOM 0 HH21 ARG A 74 16.596 -8.205 -1.223 1.00 41.93 H new ATOM 0 HH22 ARG A 74 16.443 -8.325 -2.979 1.00 41.93 H new ATOM 1217 N GLY A 75 21.689 -1.577 1.228 1.00 36.31 N ATOM 1218 CA GLY A 75 22.492 -0.395 1.167 1.00 36.07 C ATOM 1219 C GLY A 75 22.551 0.255 -0.172 1.00 36.16 C ATOM 1220 O GLY A 75 22.689 -0.324 -1.249 1.00 36.26 O ATOM 0 H GLY A 75 21.570 -2.030 0.322 1.00 36.31 H new ATOM 0 HA2 GLY A 75 22.107 0.326 1.888 1.00 36.07 H new ATOM 0 HA3 GLY A 75 23.506 -0.646 1.478 1.00 36.07 H new ATOM 1224 N GLY A 76 22.139 1.534 -0.117 1.00 36.05 N ATOM 1225 CA GLY A 76 21.738 2.263 -1.279 1.00 36.19 C ATOM 1226 C GLY A 76 20.409 1.858 -1.902 1.00 36.20 C ATOM 1227 O GLY A 76 20.400 1.747 -3.157 1.00 36.13 O ATOM 1228 OXT GLY A 76 19.392 1.634 -1.193 1.00 36.27 O ATOM 0 H GLY A 76 22.083 2.071 0.749 1.00 36.05 H new ATOM 0 HA2 GLY A 76 21.686 3.320 -1.019 1.00 36.19 H new ATOM 0 HA3 GLY A 76 22.517 2.158 -2.035 1.00 36.19 H new TER 1232 GLY A 76