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 22 THR OG1 : rot 180:sc= 0.0762 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.786 K(o=0.86,f=-2!) USER MOD Set 2.1: A 7 THR OG1 : rot 131:sc= 0.825 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.685 USER MOD Single : A 1 MET CE :methyl -165:sc=-0.00176 (180deg=-0.173) USER MOD Single : A 1 MET N :NH3+ -171:sc= 2.37 (180deg=2.04) USER MOD Single : A 2 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.0065) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= 0.866 (180deg=0.505) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -63:sc= 0.0566 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 1.14 (180deg=1.06) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc= 0.991 (180deg=0.873) USER MOD Single : A 31 GLN : amide:sc= -0.121 K(o=-0.12,f=-0.91) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.357 X(o=0.36,f=-0.013) USER MOD Single : A 41 GLN : amide:sc= 0.324 K(o=0.32,f=-5!) 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) USER MOD Single : A 55 THR OG1 : rot -57:sc= 1.24 USER MOD Single : A 57 SER OG : rot 83:sc= 1.33 USER MOD Single : A 59 TYR OH : rot 80:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00607) USER MOD Single : A 65 SER OG : rot 75:sc= 1.24 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.331 -8.019 -5.105 1.00 9.67 N ATOM 2 CA MET A 1 11.320 -8.337 -3.605 1.00 10.38 C ATOM 3 C MET A 1 9.945 -8.460 -3.090 1.00 9.62 C ATOM 4 O MET A 1 8.988 -8.015 -3.734 1.00 9.62 O ATOM 5 CB MET A 1 12.135 -7.271 -2.814 1.00 13.77 C ATOM 6 CG MET A 1 11.529 -5.890 -2.694 1.00 16.29 C ATOM 7 SD MET A 1 12.401 -4.811 -1.524 1.00 17.17 S ATOM 8 CE MET A 1 11.370 -3.349 -1.888 1.00 16.11 C ATOM 0 H1 MET A 1 12.303 -8.089 -5.468 1.00 9.67 H new ATOM 0 H2 MET A 1 10.724 -8.697 -5.608 1.00 9.67 H new ATOM 0 H3 MET A 1 10.973 -7.055 -5.258 1.00 9.67 H new ATOM 0 HA MET A 1 11.802 -9.304 -3.460 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.306 -7.654 -1.808 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.112 -7.172 -3.288 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.525 -5.418 -3.676 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.489 -5.985 -2.382 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.855 -2.455 -1.496 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.245 -3.251 -2.966 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.393 -3.467 -1.419 1.00 16.11 H new ATOM 20 N GLN A 2 9.669 -9.158 -1.963 1.00 9.27 N ATOM 21 CA GLN A 2 8.324 -9.234 -1.419 1.00 9.07 C ATOM 22 C GLN A 2 8.056 -8.208 -0.419 1.00 8.72 C ATOM 23 O GLN A 2 8.855 -7.954 0.401 1.00 8.22 O ATOM 24 CB GLN A 2 8.096 -10.603 -0.739 1.00 14.46 C ATOM 25 CG GLN A 2 8.355 -11.880 -1.591 1.00 17.01 C ATOM 26 CD GLN A 2 7.324 -12.045 -2.744 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.603 -13.028 -2.691 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.305 -11.156 -3.821 1.00 19.49 N ATOM 0 H GLN A 2 10.369 -9.670 -1.426 1.00 9.27 H new ATOM 0 HA GLN A 2 7.654 -9.088 -2.266 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.735 -10.651 0.143 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.065 -10.636 -0.387 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.360 -11.836 -2.010 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.317 -12.758 -0.946 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.925 -10.346 -3.825 1.00 19.49 H new ATOM 0 HE22 GLN A 2 6.671 -11.317 -4.604 1.00 19.49 H new ATOM 37 N ILE A 3 6.840 -7.576 -0.411 1.00 5.87 N ATOM 38 CA ILE A 3 6.331 -6.851 0.753 1.00 5.07 C ATOM 39 C ILE A 3 4.897 -7.279 1.119 1.00 4.01 C ATOM 40 O ILE A 3 4.129 -7.671 0.240 1.00 4.61 O ATOM 41 CB ILE A 3 6.460 -5.281 0.706 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.762 -4.678 -0.555 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.925 -4.706 0.798 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.564 -3.186 -0.530 1.00 10.83 C ATOM 0 H ILE A 3 6.208 -7.567 -1.211 1.00 5.87 H new ATOM 0 HA ILE A 3 7.010 -7.153 1.550 1.00 5.07 H new ATOM 0 HB ILE A 3 5.952 -4.969 1.618 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.353 -4.935 -1.434 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.789 -5.155 -0.674 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.892 -3.617 0.756 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.380 -5.019 1.737 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.517 -5.083 -0.036 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.072 -2.869 -1.450 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.944 -2.915 0.325 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.532 -2.692 -0.447 1.00 10.83 H new ATOM 56 N PHE A 4 4.517 -7.190 2.408 1.00 4.55 N ATOM 57 CA PHE A 4 3.261 -7.595 3.016 1.00 4.68 C ATOM 58 C PHE A 4 2.222 -6.503 3.245 1.00 5.30 C ATOM 59 O PHE A 4 2.548 -5.443 3.807 1.00 5.58 O ATOM 60 CB PHE A 4 3.501 -8.275 4.445 1.00 4.83 C ATOM 61 CG PHE A 4 4.412 -9.477 4.270 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.038 -10.488 3.364 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.635 -9.620 4.982 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.828 -11.601 3.220 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.403 -10.809 4.874 1.00 10.61 C ATOM 66 CZ PHE A 4 6.024 -11.737 3.864 1.00 8.90 C ATOM 0 H PHE A 4 5.149 -6.794 3.104 1.00 4.55 H new ATOM 0 HA PHE A 4 2.862 -8.279 2.267 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.950 -7.559 5.133 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.550 -8.583 4.881 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.132 -10.388 2.784 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.983 -8.815 5.612 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.491 -12.398 2.574 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.239 -11.001 5.530 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.685 -12.552 3.606 1.00 8.90 H new ATOM 76 N VAL A 5 0.950 -6.676 2.752 1.00 4.44 N ATOM 77 CA VAL A 5 -0.065 -5.664 3.027 1.00 3.87 C ATOM 78 C VAL A 5 -0.994 -6.379 3.985 1.00 4.93 C ATOM 79 O VAL A 5 -1.628 -7.373 3.612 1.00 6.84 O ATOM 80 CB VAL A 5 -0.855 -5.225 1.823 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.934 -4.170 2.113 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.150 -4.624 0.805 1.00 9.13 C ATOM 0 H VAL A 5 0.639 -7.471 2.194 1.00 4.44 H new ATOM 0 HA VAL A 5 0.398 -4.750 3.399 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.383 -6.103 1.450 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.451 -3.915 1.188 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.650 -4.570 2.831 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.467 -3.276 2.526 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.387 -4.293 -0.084 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.661 -3.774 1.257 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.882 -5.382 0.526 1.00 9.13 H new ATOM 92 N LYS A 6 -1.006 -5.991 5.276 1.00 6.04 N ATOM 93 CA LYS A 6 -1.865 -6.419 6.312 1.00 6.12 C ATOM 94 C LYS A 6 -3.225 -5.781 6.185 1.00 6.57 C ATOM 95 O LYS A 6 -3.313 -4.583 6.080 1.00 5.76 O ATOM 96 CB LYS A 6 -1.285 -6.244 7.734 1.00 7.45 C ATOM 97 CG LYS A 6 -2.153 -7.010 8.772 1.00 11.12 C ATOM 98 CD LYS A 6 -1.999 -8.530 8.766 1.00 14.54 C ATOM 99 CE LYS A 6 -3.082 -9.219 9.648 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.930 -8.982 11.073 1.00 20.55 N ATOM 0 H LYS A 6 -0.335 -5.302 5.615 1.00 6.04 H new ATOM 0 HA LYS A 6 -1.969 -7.496 6.181 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.260 -6.614 7.764 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.249 -5.185 7.991 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.907 -6.641 9.768 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.201 -6.768 8.593 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.073 -8.900 7.743 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.007 -8.797 9.131 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -4.066 -8.868 9.336 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.054 -10.293 9.465 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.688 -9.473 11.589 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.007 -9.342 11.388 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.987 -7.961 11.263 1.00 20.55 H new ATOM 114 N THR A 7 -4.286 -6.605 6.166 1.00 7.41 N ATOM 115 CA THR A 7 -5.628 -5.984 6.106 1.00 7.48 C ATOM 116 C THR A 7 -6.434 -6.182 7.337 1.00 8.75 C ATOM 117 O THR A 7 -6.142 -6.974 8.200 1.00 8.58 O ATOM 118 CB THR A 7 -6.540 -6.454 4.939 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.239 -7.658 5.246 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.673 -6.523 3.656 1.00 9.17 C ATOM 0 H THR A 7 -4.257 -7.624 6.189 1.00 7.41 H new ATOM 0 HA THR A 7 -5.355 -4.939 5.961 1.00 7.48 H new ATOM 0 HB THR A 7 -7.343 -5.736 4.769 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.188 -7.549 5.029 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.288 -6.851 2.818 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.263 -5.536 3.441 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.857 -7.230 3.806 1.00 9.17 H new ATOM 128 N LEU A 8 -7.506 -5.376 7.593 1.00 9.84 N ATOM 129 CA LEU A 8 -8.246 -5.402 8.843 1.00 14.15 C ATOM 130 C LEU A 8 -9.445 -6.261 8.758 1.00 17.37 C ATOM 131 O LEU A 8 -10.280 -6.247 9.666 1.00 17.01 O ATOM 132 CB LEU A 8 -8.715 -3.950 9.204 1.00 16.63 C ATOM 133 CG LEU A 8 -7.585 -2.888 8.832 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.007 -1.475 9.170 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.221 -3.113 9.506 1.00 18.59 C ATOM 0 H LEU A 8 -7.864 -4.696 6.922 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.579 -5.804 9.606 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.634 -3.715 8.667 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.943 -3.889 10.268 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.464 -3.034 7.759 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.209 -0.783 8.901 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.910 -1.222 8.614 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.207 -1.401 10.239 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.525 -2.337 9.186 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -6.339 -3.071 10.589 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.831 -4.090 9.221 1.00 18.59 H new ATOM 147 N THR A 9 -9.518 -7.142 7.671 1.00 18.33 N ATOM 148 CA THR A 9 -10.509 -8.148 7.547 1.00 19.24 C ATOM 149 C THR A 9 -9.959 -9.484 7.923 1.00 19.48 C ATOM 150 O THR A 9 -10.632 -10.524 7.944 1.00 23.14 O ATOM 151 CB THR A 9 -10.925 -8.396 6.119 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.858 -8.484 5.125 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.691 -7.141 5.628 1.00 19.70 C ATOM 0 H THR A 9 -8.860 -7.119 6.892 1.00 18.33 H new ATOM 0 HA THR A 9 -11.325 -7.788 8.173 1.00 19.24 H new ATOM 0 HB THR A 9 -11.457 -9.346 6.171 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.247 -8.647 4.241 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.007 -7.288 4.595 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.567 -6.981 6.256 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.038 -6.270 5.687 1.00 19.70 H new ATOM 161 N GLY A 10 -8.630 -9.515 8.202 1.00 19.43 N ATOM 162 CA GLY A 10 -7.942 -10.700 8.717 1.00 18.74 C ATOM 163 C GLY A 10 -6.914 -11.227 7.766 1.00 17.62 C ATOM 164 O GLY A 10 -6.309 -12.246 7.994 1.00 19.74 O ATOM 0 H GLY A 10 -8.016 -8.711 8.072 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.463 -10.454 9.665 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.675 -11.480 8.923 1.00 18.74 H new ATOM 168 N LYS A 11 -6.602 -10.506 6.655 1.00 13.56 N ATOM 169 CA LYS A 11 -5.706 -10.993 5.651 1.00 11.91 C ATOM 170 C LYS A 11 -4.307 -10.399 5.693 1.00 10.18 C ATOM 171 O LYS A 11 -4.040 -9.348 6.267 1.00 9.10 O ATOM 172 CB LYS A 11 -6.249 -10.951 4.176 1.00 13.43 C ATOM 173 CG LYS A 11 -7.662 -11.549 4.051 1.00 16.69 C ATOM 174 CD LYS A 11 -8.122 -11.308 2.592 1.00 17.92 C ATOM 175 CE LYS A 11 -9.558 -11.720 2.307 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.795 -11.558 0.826 1.00 21.93 N ATOM 0 H LYS A 11 -6.979 -9.579 6.461 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.635 -12.042 5.940 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.263 -9.919 3.826 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.567 -11.499 3.525 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.653 -12.614 4.283 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -8.346 -11.075 4.755 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.008 -10.249 2.359 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.460 -11.855 1.921 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -9.727 -12.753 2.611 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -10.253 -11.103 2.876 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -10.636 -12.103 0.547 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.946 -10.553 0.606 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.967 -11.907 0.302 1.00 21.93 H new ATOM 190 N THR A 12 -3.407 -11.201 5.023 1.00 9.63 N ATOM 191 CA THR A 12 -2.158 -10.779 4.557 1.00 9.85 C ATOM 192 C THR A 12 -2.154 -10.934 3.062 1.00 11.66 C ATOM 193 O THR A 12 -2.638 -11.969 2.530 1.00 12.33 O ATOM 194 CB THR A 12 -1.022 -11.576 5.104 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.228 -12.990 5.016 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.823 -11.136 6.565 1.00 9.63 C ATOM 0 H THR A 12 -3.598 -12.182 4.817 1.00 9.63 H new ATOM 0 HA THR A 12 -2.016 -9.748 4.881 1.00 9.85 H new ATOM 0 HB THR A 12 -0.131 -11.384 4.506 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.451 -13.458 5.388 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.002 -11.697 7.005 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.595 -10.071 6.596 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.735 -11.329 7.130 1.00 9.63 H new ATOM 204 N ILE A 13 -1.558 -9.982 2.296 1.00 10.42 N ATOM 205 CA ILE A 13 -1.408 -10.036 0.804 1.00 11.84 C ATOM 206 C ILE A 13 0.090 -9.933 0.697 1.00 10.55 C ATOM 207 O ILE A 13 0.744 -9.128 1.363 1.00 11.92 O ATOM 208 CB ILE A 13 -2.149 -8.924 0.103 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.559 -8.658 0.696 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.341 -9.437 -1.433 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.133 -7.419 0.068 1.00 16.46 C ATOM 0 H ILE A 13 -1.158 -9.135 2.700 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.832 -10.918 0.323 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.585 -7.996 0.204 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.212 -9.511 0.510 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.495 -8.536 1.777 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.874 -8.678 -2.006 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.364 -9.612 -1.883 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.914 -10.364 -1.438 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.123 -7.227 0.481 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.482 -6.570 0.277 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.210 -7.560 -1.010 1.00 16.46 H new ATOM 223 N THR A 14 0.728 -10.739 -0.172 1.00 9.39 N ATOM 224 CA THR A 14 2.110 -10.590 -0.561 1.00 9.63 C ATOM 225 C THR A 14 2.199 -10.037 -1.905 1.00 11.20 C ATOM 226 O THR A 14 1.560 -10.555 -2.798 1.00 11.63 O ATOM 227 CB THR A 14 2.892 -11.919 -0.501 1.00 10.38 C ATOM 228 OG1 THR A 14 2.677 -12.629 0.701 1.00 16.30 O ATOM 229 CG2 THR A 14 4.384 -11.621 -0.551 1.00 11.66 C ATOM 0 H THR A 14 0.268 -11.528 -0.626 1.00 9.39 H new ATOM 0 HA THR A 14 2.565 -9.907 0.157 1.00 9.63 H new ATOM 0 HB THR A 14 2.545 -12.518 -1.343 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.008 -12.100 1.457 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.943 -12.556 -0.509 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.620 -11.098 -1.478 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.659 -10.995 0.298 1.00 11.66 H new ATOM 237 N LEU A 15 2.959 -8.900 -2.109 1.00 8.29 N ATOM 238 CA LEU A 15 3.106 -8.231 -3.328 1.00 9.03 C ATOM 239 C LEU A 15 4.573 -8.225 -3.721 1.00 8.59 C ATOM 240 O LEU A 15 5.446 -8.267 -2.909 1.00 7.79 O ATOM 241 CB LEU A 15 2.729 -6.735 -3.157 1.00 11.08 C ATOM 242 CG LEU A 15 1.336 -6.388 -2.650 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.041 -4.886 -2.873 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.231 -7.257 -3.254 1.00 15.27 C ATOM 0 H LEU A 15 3.483 -8.458 -1.354 1.00 8.29 H new ATOM 0 HA LEU A 15 2.476 -8.730 -4.065 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.451 -6.288 -2.474 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.860 -6.248 -4.123 1.00 11.08 H new ATOM 0 HG LEU A 15 1.333 -6.603 -1.581 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.042 -4.653 -2.506 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.775 -4.287 -2.334 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.099 -4.658 -3.937 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.734 -6.954 -2.847 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.223 -7.135 -4.337 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.415 -8.303 -3.008 1.00 15.27 H new ATOM 256 N GLU A 16 4.815 -8.182 -5.059 1.00 11.04 N ATOM 257 CA GLU A 16 6.100 -8.222 -5.687 1.00 11.50 C ATOM 258 C GLU A 16 6.509 -6.788 -6.201 1.00 10.13 C ATOM 259 O GLU A 16 5.699 -6.207 -6.947 1.00 9.83 O ATOM 260 CB GLU A 16 6.120 -9.203 -6.871 1.00 17.22 C ATOM 261 CG GLU A 16 7.465 -9.322 -7.695 1.00 23.33 C ATOM 262 CD GLU A 16 8.666 -9.796 -6.985 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.739 -11.004 -6.572 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.648 -9.010 -6.759 1.00 28.86 O ATOM 0 H GLU A 16 4.056 -8.115 -5.737 1.00 11.04 H new ATOM 0 HA GLU A 16 6.814 -8.563 -4.937 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.868 -10.194 -6.492 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.327 -8.915 -7.561 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.285 -9.994 -8.534 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.689 -8.341 -8.114 1.00 23.33 H new ATOM 271 N VAL A 17 7.557 -6.167 -5.686 1.00 8.99 N ATOM 272 CA VAL A 17 7.928 -4.786 -5.906 1.00 8.85 C ATOM 273 C VAL A 17 9.362 -4.702 -6.029 1.00 8.04 C ATOM 274 O VAL A 17 10.131 -5.595 -5.635 1.00 8.99 O ATOM 275 CB VAL A 17 7.449 -3.847 -4.824 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.901 -3.747 -4.821 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.888 -4.407 -3.425 1.00 10.54 C ATOM 0 H VAL A 17 8.209 -6.647 -5.065 1.00 8.99 H new ATOM 0 HA VAL A 17 7.435 -4.464 -6.823 1.00 8.85 H new ATOM 0 HB VAL A 17 7.880 -2.864 -5.014 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.582 -3.065 -4.033 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.559 -3.372 -5.786 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.473 -4.733 -4.642 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.545 -3.733 -2.640 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.450 -5.393 -3.274 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.975 -4.484 -3.388 1.00 10.54 H new ATOM 287 N GLU A 18 9.864 -3.539 -6.500 1.00 7.29 N ATOM 288 CA GLU A 18 11.262 -3.096 -6.466 1.00 7.08 C ATOM 289 C GLU A 18 11.259 -1.749 -5.760 1.00 6.45 C ATOM 290 O GLU A 18 10.218 -1.077 -5.699 1.00 5.28 O ATOM 291 CB GLU A 18 11.880 -2.970 -7.896 1.00 10.28 C ATOM 292 CG GLU A 18 11.303 -1.790 -8.703 1.00 12.65 C ATOM 293 CD GLU A 18 11.883 -1.725 -10.126 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.924 -1.019 -10.269 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.193 -2.093 -11.075 1.00 18.17 O ATOM 0 H GLU A 18 9.259 -2.846 -6.941 1.00 7.29 H new ATOM 0 HA GLU A 18 11.878 -3.828 -5.944 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.960 -2.849 -7.809 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.706 -3.896 -8.443 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.218 -1.885 -8.758 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.516 -0.856 -8.182 1.00 12.65 H new ATOM 302 N PRO A 19 12.301 -1.394 -5.088 1.00 7.24 N ATOM 303 CA PRO A 19 12.556 -0.086 -4.414 1.00 7.07 C ATOM 304 C PRO A 19 12.131 1.182 -5.130 1.00 6.65 C ATOM 305 O PRO A 19 11.982 2.255 -4.551 1.00 6.37 O ATOM 306 CB PRO A 19 14.066 -0.075 -4.028 1.00 7.61 C ATOM 307 CG PRO A 19 14.382 -1.560 -3.839 1.00 8.16 C ATOM 308 CD PRO A 19 13.444 -2.300 -4.824 1.00 7.49 C ATOM 0 HA PRO A 19 11.893 -0.044 -3.550 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.680 0.372 -4.810 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.246 0.495 -3.117 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.429 -1.771 -4.057 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.201 -1.874 -2.811 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.968 -2.542 -5.749 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.100 -3.242 -4.397 1.00 7.49 H new ATOM 316 N SER A 20 12.175 1.098 -6.479 1.00 6.80 N ATOM 317 CA SER A 20 11.935 2.214 -7.437 1.00 6.28 C ATOM 318 C SER A 20 10.481 2.279 -7.918 1.00 8.45 C ATOM 319 O SER A 20 10.046 3.148 -8.731 1.00 7.26 O ATOM 320 CB SER A 20 12.722 2.115 -8.772 1.00 8.57 C ATOM 321 OG SER A 20 14.151 2.098 -8.552 1.00 11.13 O ATOM 0 H SER A 20 12.386 0.220 -6.954 1.00 6.80 H new ATOM 0 HA SER A 20 12.248 3.074 -6.845 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.425 1.211 -9.303 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.462 2.959 -9.411 1.00 8.57 H new ATOM 0 HG SER A 20 14.614 2.033 -9.413 1.00 11.13 H new ATOM 327 N ASP A 21 9.600 1.331 -7.543 1.00 7.50 N ATOM 328 CA ASP A 21 8.196 1.368 -7.990 1.00 7.70 C ATOM 329 C ASP A 21 7.426 2.333 -7.051 1.00 7.08 C ATOM 330 O ASP A 21 8.045 2.822 -6.096 1.00 8.11 O ATOM 331 CB ASP A 21 7.702 -0.058 -8.010 1.00 11.00 C ATOM 332 CG ASP A 21 6.469 -0.199 -8.870 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.091 0.825 -9.485 1.00 18.03 O ATOM 334 OD2 ASP A 21 5.899 -1.330 -8.950 1.00 14.36 O ATOM 0 H ASP A 21 9.832 0.541 -6.940 1.00 7.50 H new ATOM 0 HA ASP A 21 8.051 1.759 -8.997 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.488 -0.712 -8.387 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.478 -0.382 -6.994 1.00 11.00 H new ATOM 339 N THR A 22 6.194 2.708 -7.458 1.00 5.37 N ATOM 340 CA THR A 22 5.528 3.814 -6.661 1.00 6.01 C ATOM 341 C THR A 22 4.433 3.242 -5.792 1.00 8.01 C ATOM 342 O THR A 22 3.996 2.097 -5.941 1.00 8.11 O ATOM 343 CB THR A 22 4.834 4.972 -7.497 1.00 8.92 C ATOM 344 OG1 THR A 22 3.954 4.457 -8.415 1.00 10.22 O ATOM 345 CG2 THR A 22 6.073 5.747 -8.186 1.00 9.65 C ATOM 0 H THR A 22 5.669 2.324 -8.244 1.00 5.37 H new ATOM 0 HA THR A 22 6.362 4.250 -6.111 1.00 6.01 H new ATOM 0 HB THR A 22 4.230 5.643 -6.886 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.538 5.189 -8.916 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.695 6.572 -8.790 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.734 6.137 -7.412 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.627 5.056 -8.821 1.00 9.65 H new ATOM 353 N ILE A 23 3.957 4.028 -4.791 1.00 8.32 N ATOM 354 CA ILE A 23 2.854 3.696 -3.868 1.00 9.92 C ATOM 355 C ILE A 23 1.521 3.647 -4.677 1.00 10.01 C ATOM 356 O ILE A 23 0.617 2.826 -4.429 1.00 8.71 O ATOM 357 CB ILE A 23 2.629 4.642 -2.626 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.994 5.049 -2.055 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.701 4.006 -1.577 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.939 3.893 -1.719 1.00 12.30 C ATOM 0 H ILE A 23 4.353 4.949 -4.602 1.00 8.32 H new ATOM 0 HA ILE A 23 3.155 2.740 -3.439 1.00 9.92 H new ATOM 0 HB ILE A 23 2.111 5.545 -2.948 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.489 5.702 -2.774 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.830 5.636 -1.151 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.574 4.692 -0.740 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.730 3.800 -2.027 1.00 10.90 H new ATOM 0 HG23 ILE A 23 2.140 3.075 -1.220 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.874 4.290 -1.323 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.474 3.248 -0.973 1.00 12.30 H new ATOM 0 HD13 ILE A 23 5.143 3.316 -2.621 1.00 12.30 H new ATOM 372 N GLU A 24 1.326 4.528 -5.665 1.00 9.54 N ATOM 373 CA GLU A 24 0.208 4.424 -6.587 1.00 11.81 C ATOM 374 C GLU A 24 0.128 3.161 -7.446 1.00 11.14 C ATOM 375 O GLU A 24 -0.954 2.623 -7.587 1.00 10.62 O ATOM 376 CB GLU A 24 0.386 5.570 -7.609 1.00 19.24 C ATOM 377 CG GLU A 24 -0.788 5.784 -8.579 1.00 27.76 C ATOM 378 CD GLU A 24 -0.415 6.781 -9.637 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.277 6.363 -10.615 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.715 7.987 -9.522 1.00 36.51 O ATOM 0 H GLU A 24 1.938 5.325 -5.841 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.682 4.438 -5.958 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.556 6.497 -7.062 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.286 5.375 -8.193 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.062 4.837 -9.043 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.662 6.135 -8.031 1.00 27.76 H new ATOM 387 N ASN A 25 1.249 2.681 -7.999 1.00 9.43 N ATOM 388 CA ASN A 25 1.404 1.341 -8.519 1.00 10.96 C ATOM 389 C ASN A 25 1.235 0.185 -7.477 1.00 9.68 C ATOM 390 O ASN A 25 0.824 -0.938 -7.803 1.00 9.33 O ATOM 391 CB ASN A 25 2.678 1.009 -9.280 1.00 16.78 C ATOM 392 CG ASN A 25 2.754 2.028 -10.431 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.719 2.480 -10.946 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.007 2.288 -10.847 1.00 24.70 N ATOM 0 H ASN A 25 2.094 3.244 -8.094 1.00 9.43 H new ATOM 0 HA ASN A 25 0.571 1.381 -9.221 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.552 1.084 -8.632 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.651 -0.012 -9.662 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.162 2.902 -11.647 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.802 1.872 -10.362 1.00 24.70 H new ATOM 401 N VAL A 26 1.568 0.433 -6.151 1.00 6.52 N ATOM 402 CA VAL A 26 1.305 -0.525 -5.061 1.00 5.53 C ATOM 403 C VAL A 26 -0.193 -0.749 -4.910 1.00 4.42 C ATOM 404 O VAL A 26 -0.671 -1.875 -4.754 1.00 3.40 O ATOM 405 CB VAL A 26 2.020 -0.227 -3.772 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.371 -0.957 -2.584 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.447 -0.733 -3.895 1.00 8.12 C ATOM 0 H VAL A 26 2.017 1.294 -5.840 1.00 6.52 H new ATOM 0 HA VAL A 26 1.753 -1.474 -5.355 1.00 5.53 H new ATOM 0 HB VAL A 26 1.975 0.848 -3.595 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.914 -0.718 -1.670 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.334 -0.638 -2.484 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.405 -2.033 -2.756 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.987 -0.528 -2.971 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.438 -1.807 -4.079 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.942 -0.227 -4.724 1.00 8.12 H new ATOM 417 N LYS A 27 -0.995 0.372 -5.013 1.00 2.64 N ATOM 418 CA LYS A 27 -2.474 0.340 -4.993 1.00 4.14 C ATOM 419 C LYS A 27 -3.056 -0.384 -6.242 1.00 5.58 C ATOM 420 O LYS A 27 -4.163 -0.912 -6.185 1.00 4.11 O ATOM 421 CB LYS A 27 -3.094 1.712 -4.826 1.00 3.97 C ATOM 422 CG LYS A 27 -2.780 2.428 -3.517 1.00 7.45 C ATOM 423 CD LYS A 27 -3.146 3.920 -3.531 1.00 9.02 C ATOM 424 CE LYS A 27 -2.904 4.593 -2.135 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.317 5.986 -2.144 1.00 15.47 N ATOM 0 H LYS A 27 -0.615 1.313 -5.111 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.745 -0.238 -4.110 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.763 2.342 -5.651 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.176 1.614 -4.914 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.318 1.938 -2.706 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.716 2.325 -3.302 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.553 4.432 -4.289 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.193 4.035 -3.813 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.457 4.052 -1.367 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.848 4.526 -1.874 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.921 6.471 -1.313 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.971 6.445 -3.010 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.355 6.040 -2.115 1.00 15.47 H new ATOM 439 N ALA A 28 -2.384 -0.458 -7.430 1.00 6.61 N ATOM 440 CA ALA A 28 -2.738 -1.250 -8.538 1.00 7.74 C ATOM 441 C ALA A 28 -2.460 -2.754 -8.279 1.00 9.17 C ATOM 442 O ALA A 28 -3.229 -3.651 -8.665 1.00 11.45 O ATOM 443 CB ALA A 28 -1.915 -0.756 -9.747 1.00 7.68 C ATOM 0 H ALA A 28 -1.537 0.085 -7.599 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.807 -1.154 -8.728 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.166 -1.351 -10.625 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.145 0.292 -9.940 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.852 -0.860 -9.530 1.00 7.68 H new ATOM 449 N LYS A 29 -1.344 -3.144 -7.589 1.00 8.96 N ATOM 450 CA LYS A 29 -1.071 -4.510 -7.157 1.00 7.90 C ATOM 451 C LYS A 29 -2.037 -5.072 -6.069 1.00 6.92 C ATOM 452 O LYS A 29 -2.422 -6.228 -6.160 1.00 6.87 O ATOM 453 CB LYS A 29 0.354 -4.616 -6.684 1.00 10.28 C ATOM 454 CG LYS A 29 1.376 -4.531 -7.782 1.00 14.94 C ATOM 455 CD LYS A 29 2.779 -4.066 -7.285 1.00 19.69 C ATOM 456 CE LYS A 29 3.890 -3.785 -8.366 1.00 22.63 C ATOM 457 NZ LYS A 29 4.186 -4.997 -9.021 1.00 24.98 N ATOM 0 H LYS A 29 -0.609 -2.488 -7.324 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.243 -5.131 -8.036 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.545 -3.822 -5.963 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.481 -5.562 -6.158 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.472 -5.508 -8.256 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.021 -3.839 -8.546 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.642 -3.155 -6.702 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.161 -4.826 -6.603 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.543 -3.041 -9.083 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.785 -3.380 -7.894 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.788 -4.807 -9.847 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.686 -5.632 -8.367 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.302 -5.448 -9.333 1.00 24.98 H new ATOM 471 N ILE A 30 -2.584 -4.188 -5.184 1.00 4.57 N ATOM 472 CA ILE A 30 -3.722 -4.461 -4.315 1.00 5.58 C ATOM 473 C ILE A 30 -5.036 -4.646 -5.099 1.00 7.26 C ATOM 474 O ILE A 30 -5.868 -5.503 -4.827 1.00 9.46 O ATOM 475 CB ILE A 30 -3.867 -3.458 -3.169 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.480 -3.384 -2.477 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.110 -3.912 -2.262 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.478 -2.505 -1.268 1.00 2.00 C ATOM 0 H ILE A 30 -2.219 -3.243 -5.068 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.501 -5.419 -3.844 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.112 -2.439 -3.469 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.169 -4.388 -2.190 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.743 -3.014 -3.190 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.233 -3.211 -1.437 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.017 -3.924 -2.867 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.926 -4.910 -1.865 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.481 -2.494 -0.828 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.760 -1.492 -1.554 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.192 -2.888 -0.539 1.00 2.00 H new ATOM 490 N GLN A 31 -5.290 -3.894 -6.150 1.00 7.06 N ATOM 491 CA GLN A 31 -6.463 -3.961 -7.022 1.00 8.67 C ATOM 492 C GLN A 31 -6.459 -5.345 -7.752 1.00 10.90 C ATOM 493 O GLN A 31 -7.478 -6.001 -7.848 1.00 9.63 O ATOM 494 CB GLN A 31 -6.536 -2.768 -8.038 1.00 9.12 C ATOM 495 CG GLN A 31 -7.915 -2.481 -8.625 1.00 10.76 C ATOM 496 CD GLN A 31 -7.894 -1.273 -9.563 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.881 -0.599 -9.789 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.079 -0.975 -10.129 1.00 14.76 N ATOM 0 H GLN A 31 -4.640 -3.165 -6.445 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.359 -3.868 -6.409 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.180 -1.867 -7.538 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.847 -2.971 -8.858 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.268 -3.357 -9.169 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.624 -2.301 -7.817 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.899 -1.547 -9.926 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.156 -0.178 -10.760 1.00 14.76 H new ATOM 507 N ASP A 32 -5.258 -5.767 -8.257 1.00 10.93 N ATOM 508 CA ASP A 32 -5.029 -7.026 -8.900 1.00 14.01 C ATOM 509 C ASP A 32 -5.304 -8.214 -7.994 1.00 14.04 C ATOM 510 O ASP A 32 -5.941 -9.134 -8.369 1.00 13.39 O ATOM 511 CB ASP A 32 -3.519 -7.025 -9.437 1.00 18.01 C ATOM 512 CG ASP A 32 -3.266 -7.977 -10.532 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.621 -9.124 -10.470 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.700 -7.470 -11.538 1.00 26.29 O ATOM 0 H ASP A 32 -4.417 -5.192 -8.207 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.729 -7.140 -9.727 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.268 -6.021 -9.778 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.850 -7.256 -8.608 1.00 18.01 H new ATOM 519 N LYS A 33 -4.756 -8.195 -6.756 1.00 14.22 N ATOM 520 CA LYS A 33 -4.927 -9.175 -5.724 1.00 14.00 C ATOM 521 C LYS A 33 -6.239 -9.226 -5.088 1.00 12.37 C ATOM 522 O LYS A 33 -6.858 -10.292 -5.028 1.00 12.17 O ATOM 523 CB LYS A 33 -3.850 -8.933 -4.741 1.00 18.62 C ATOM 524 CG LYS A 33 -2.414 -9.296 -5.232 1.00 24.00 C ATOM 525 CD LYS A 33 -2.070 -10.704 -4.692 1.00 27.61 C ATOM 526 CE LYS A 33 -0.686 -11.174 -5.122 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.344 -12.528 -4.562 1.00 30.06 N ATOM 0 H LYS A 33 -4.147 -7.433 -6.459 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.865 -10.160 -6.186 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.866 -7.880 -4.459 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.065 -9.507 -3.840 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.368 -9.283 -6.321 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.691 -8.563 -4.874 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.125 -10.695 -3.603 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.817 -11.416 -5.043 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.639 -11.211 -6.210 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.059 -10.449 -4.795 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.606 -12.806 -4.881 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.362 -12.489 -3.523 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.039 -13.227 -4.894 1.00 30.06 H new ATOM 541 N GLU A 34 -6.875 -8.095 -4.705 1.00 10.11 N ATOM 542 CA GLU A 34 -8.060 -8.204 -3.829 1.00 10.07 C ATOM 543 C GLU A 34 -9.181 -7.289 -4.288 1.00 9.32 C ATOM 544 O GLU A 34 -10.269 -7.221 -3.691 1.00 11.61 O ATOM 545 CB GLU A 34 -7.605 -7.730 -2.433 1.00 14.77 C ATOM 546 CG GLU A 34 -7.146 -8.830 -1.459 1.00 18.75 C ATOM 547 CD GLU A 34 -8.292 -9.766 -1.154 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.185 -9.311 -0.416 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.298 -10.919 -1.573 1.00 25.19 O ATOM 0 H GLU A 34 -6.607 -7.148 -4.971 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.433 -9.228 -3.839 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.786 -7.022 -2.561 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.428 -7.185 -1.971 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.317 -9.388 -1.893 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.779 -8.380 -0.537 1.00 18.75 H new ATOM 556 N GLY A 35 -9.025 -6.678 -5.468 1.00 7.22 N ATOM 557 CA GLY A 35 -10.200 -6.081 -6.201 1.00 6.29 C ATOM 558 C GLY A 35 -10.633 -4.682 -5.825 1.00 6.93 C ATOM 559 O GLY A 35 -11.673 -4.207 -6.270 1.00 7.41 O ATOM 0 H GLY A 35 -8.129 -6.573 -5.945 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.966 -6.084 -7.266 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.054 -6.744 -6.060 1.00 6.29 H new ATOM 563 N ILE A 36 -9.844 -3.980 -4.934 1.00 5.86 N ATOM 564 CA ILE A 36 -10.136 -2.729 -4.343 1.00 6.07 C ATOM 565 C ILE A 36 -9.678 -1.625 -5.258 1.00 6.36 C ATOM 566 O ILE A 36 -8.485 -1.505 -5.508 1.00 6.18 O ATOM 567 CB ILE A 36 -9.371 -2.595 -3.060 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.813 -3.769 -2.163 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.812 -1.265 -2.408 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.222 -3.946 -0.794 1.00 9.49 C ATOM 0 H ILE A 36 -8.942 -4.344 -4.627 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.209 -2.664 -4.164 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.291 -2.605 -3.208 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.893 -3.691 -2.040 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.621 -4.688 -2.718 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.278 -1.126 -1.468 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.585 -0.437 -3.080 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.885 -1.292 -2.216 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.659 -4.825 -0.320 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.143 -4.077 -0.878 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.435 -3.065 -0.189 1.00 9.49 H new ATOM 582 N PRO A 37 -10.517 -0.796 -5.887 1.00 8.65 N ATOM 583 CA PRO A 37 -10.065 0.388 -6.488 1.00 9.18 C ATOM 584 C PRO A 37 -9.125 1.301 -5.648 1.00 9.85 C ATOM 585 O PRO A 37 -9.481 1.504 -4.465 1.00 8.51 O ATOM 586 CB PRO A 37 -11.344 1.186 -6.798 1.00 11.42 C ATOM 587 CG PRO A 37 -12.388 0.077 -7.050 1.00 9.27 C ATOM 588 CD PRO A 37 -11.917 -0.983 -6.130 1.00 8.33 C ATOM 0 HA PRO A 37 -9.453 0.097 -7.342 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.631 1.829 -5.966 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.218 1.829 -7.669 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.400 0.405 -6.814 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.393 -0.253 -8.089 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.471 -0.942 -5.192 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.097 -1.967 -6.564 1.00 8.33 H new ATOM 596 N PRO A 38 -8.014 1.842 -6.115 1.00 8.71 N ATOM 597 CA PRO A 38 -7.129 2.802 -5.426 1.00 9.08 C ATOM 598 C PRO A 38 -7.771 3.911 -4.654 1.00 9.28 C ATOM 599 O PRO A 38 -7.236 4.312 -3.605 1.00 6.50 O ATOM 600 CB PRO A 38 -6.222 3.295 -6.540 1.00 10.31 C ATOM 601 CG PRO A 38 -6.107 2.137 -7.531 1.00 10.81 C ATOM 602 CD PRO A 38 -7.422 1.358 -7.402 1.00 12.00 C ATOM 0 HA PRO A 38 -6.612 2.304 -4.606 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.639 4.180 -7.020 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.243 3.575 -6.151 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.965 2.503 -8.548 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.251 1.504 -7.298 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.085 1.555 -8.244 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.247 0.282 -7.380 1.00 12.00 H new ATOM 610 N ASP A 39 -8.921 4.417 -5.113 1.00 11.20 N ATOM 611 CA ASP A 39 -9.738 5.413 -4.472 1.00 14.96 C ATOM 612 C ASP A 39 -10.244 4.934 -3.088 1.00 13.99 C ATOM 613 O ASP A 39 -10.512 5.764 -2.189 1.00 13.75 O ATOM 614 CB ASP A 39 -10.807 5.777 -5.477 1.00 24.16 C ATOM 615 CG ASP A 39 -10.313 6.383 -6.691 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.715 5.692 -7.556 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.452 7.631 -6.874 1.00 35.55 O ATOM 0 H ASP A 39 -9.318 4.111 -6.001 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.185 6.316 -4.214 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.364 4.877 -5.737 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.511 6.462 -5.006 1.00 24.16 H new ATOM 622 N GLN A 40 -10.322 3.662 -2.833 1.00 11.60 N ATOM 623 CA GLN A 40 -10.637 3.184 -1.506 1.00 10.76 C ATOM 624 C GLN A 40 -9.440 2.869 -0.647 1.00 8.01 C ATOM 625 O GLN A 40 -9.631 2.284 0.410 1.00 8.96 O ATOM 626 CB GLN A 40 -11.491 1.890 -1.597 1.00 11.14 C ATOM 627 CG GLN A 40 -12.800 2.193 -2.328 1.00 14.85 C ATOM 628 CD GLN A 40 -13.905 1.161 -2.190 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.217 0.369 -3.101 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.608 1.266 -1.075 1.00 18.16 N ATOM 0 H GLN A 40 -10.172 2.928 -3.525 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.173 4.008 -1.035 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.938 1.113 -2.126 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.700 1.509 -0.598 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.179 3.149 -1.968 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.579 2.317 -3.388 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.322 1.926 -0.352 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.437 0.687 -0.938 1.00 18.16 H new ATOM 639 N GLN A 41 -8.206 3.168 -1.069 1.00 6.52 N ATOM 640 CA GLN A 41 -7.012 2.689 -0.449 1.00 3.87 C ATOM 641 C GLN A 41 -6.177 3.747 0.190 1.00 4.79 C ATOM 642 O GLN A 41 -5.649 4.649 -0.432 1.00 6.34 O ATOM 643 CB GLN A 41 -6.130 1.872 -1.438 1.00 4.20 C ATOM 644 CG GLN A 41 -6.876 0.773 -2.212 1.00 3.20 C ATOM 645 CD GLN A 41 -5.861 0.024 -3.066 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.729 -0.187 -2.689 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.336 -0.531 -4.196 1.00 7.13 N ATOM 0 H GLN A 41 -8.029 3.768 -1.875 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.374 2.041 0.350 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.680 2.560 -2.154 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.313 1.413 -0.880 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.370 0.090 -1.521 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.653 1.210 -2.839 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.292 -0.340 -4.495 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.740 -1.143 -4.753 1.00 7.13 H new ATOM 656 N ARG A 42 -5.974 3.582 1.486 1.00 5.73 N ATOM 657 CA ARG A 42 -5.089 4.418 2.277 1.00 6.97 C ATOM 658 C ARG A 42 -4.091 3.529 2.948 1.00 7.15 C ATOM 659 O ARG A 42 -4.462 2.625 3.659 1.00 7.33 O ATOM 660 CB ARG A 42 -5.916 5.106 3.381 1.00 13.23 C ATOM 661 CG ARG A 42 -6.899 6.153 2.864 1.00 21.27 C ATOM 662 CD ARG A 42 -7.600 6.830 4.069 1.00 26.14 C ATOM 663 NE ARG A 42 -8.033 8.130 3.516 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.042 8.896 3.940 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.984 8.369 4.727 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.134 10.225 3.631 1.00 36.39 N ATOM 0 H ARG A 42 -6.429 2.848 2.028 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.600 5.158 1.643 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.469 4.346 3.933 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.235 5.580 4.088 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.374 6.899 2.267 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.638 5.686 2.213 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.445 6.242 4.426 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.921 6.956 4.912 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.501 8.483 2.720 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.930 7.388 5.000 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.757 8.948 5.055 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.416 10.666 3.057 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.921 10.775 3.975 1.00 36.39 H new ATOM 680 N LEU A 43 -2.795 3.609 2.667 1.00 4.65 N ATOM 681 CA LEU A 43 -1.840 2.633 3.219 1.00 3.51 C ATOM 682 C LEU A 43 -1.092 3.254 4.374 1.00 5.56 C ATOM 683 O LEU A 43 -0.433 4.257 4.260 1.00 4.19 O ATOM 684 CB LEU A 43 -0.838 2.092 2.106 1.00 3.74 C ATOM 685 CG LEU A 43 -1.449 1.409 0.933 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.456 1.191 -0.255 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.072 0.065 1.388 1.00 6.41 C ATOM 0 H LEU A 43 -2.379 4.324 2.071 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.399 1.771 3.582 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.248 2.933 1.741 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.144 1.398 2.581 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.225 2.069 0.545 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.972 0.688 -1.073 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.083 2.156 -0.599 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.381 0.577 0.078 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.520 -0.437 0.531 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.296 -0.570 1.815 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.839 0.255 2.139 1.00 6.41 H new ATOM 699 N ILE A 44 -1.252 2.709 5.590 1.00 4.58 N ATOM 700 CA ILE A 44 -0.577 3.197 6.756 1.00 5.55 C ATOM 701 C ILE A 44 0.635 2.322 6.939 1.00 5.46 C ATOM 702 O ILE A 44 0.585 1.081 7.003 1.00 6.04 O ATOM 703 CB ILE A 44 -1.459 3.199 8.013 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.680 4.152 7.884 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.574 3.582 9.211 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.560 5.667 7.848 1.00 13.90 C ATOM 0 H ILE A 44 -1.863 1.912 5.771 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.304 4.242 6.612 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.880 2.204 8.155 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.200 3.863 6.971 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.343 3.916 8.716 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.176 3.591 10.120 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.231 2.854 9.316 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.149 4.572 9.047 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.552 6.108 7.753 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.094 6.017 8.769 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.948 5.963 6.996 1.00 13.90 H new ATOM 718 N PHE A 45 1.780 2.959 7.048 1.00 6.75 N ATOM 719 CA PHE A 45 3.070 2.338 7.114 1.00 4.70 C ATOM 720 C PHE A 45 3.743 3.085 8.204 1.00 6.34 C ATOM 721 O PHE A 45 3.997 4.294 8.116 1.00 5.45 O ATOM 722 CB PHE A 45 3.848 2.377 5.758 1.00 5.51 C ATOM 723 CG PHE A 45 5.206 1.759 5.725 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.445 0.386 5.780 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.292 2.641 5.734 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.793 -0.107 5.847 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.592 2.126 5.847 1.00 6.64 C ATOM 728 CZ PHE A 45 7.840 0.719 5.958 1.00 6.84 C ATOM 0 H PHE A 45 1.831 3.977 7.095 1.00 6.75 H new ATOM 0 HA PHE A 45 3.013 1.268 7.312 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.235 1.883 5.004 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.946 3.420 5.456 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.617 -0.307 5.772 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.131 3.706 5.655 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.966 -1.172 5.807 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.429 2.809 5.850 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.837 0.339 6.125 1.00 6.84 H new ATOM 738 N ALA A 46 4.158 2.399 9.318 1.00 6.53 N ATOM 739 CA ALA A 46 4.771 2.995 10.476 1.00 7.15 C ATOM 740 C ALA A 46 4.023 4.233 11.024 1.00 9.00 C ATOM 741 O ALA A 46 4.649 5.256 11.238 1.00 11.15 O ATOM 742 CB ALA A 46 6.214 3.248 10.160 1.00 8.99 C ATOM 0 H ALA A 46 4.056 1.388 9.402 1.00 6.53 H new ATOM 0 HA ALA A 46 4.704 2.295 11.309 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.702 3.700 11.024 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.704 2.305 9.919 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.287 3.923 9.307 1.00 8.99 H new ATOM 748 N GLY A 47 2.707 4.135 11.191 1.00 9.35 N ATOM 749 CA GLY A 47 1.849 5.187 11.706 1.00 11.68 C ATOM 750 C GLY A 47 1.597 6.349 10.765 1.00 11.14 C ATOM 751 O GLY A 47 0.825 7.249 11.116 1.00 13.93 O ATOM 0 H GLY A 47 2.193 3.285 10.961 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.889 4.748 11.977 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.292 5.575 12.623 1.00 11.68 H new ATOM 755 N LYS A 48 2.150 6.414 9.542 1.00 10.47 N ATOM 756 CA LYS A 48 2.000 7.541 8.619 1.00 8.82 C ATOM 757 C LYS A 48 1.434 6.982 7.328 1.00 7.68 C ATOM 758 O LYS A 48 1.586 5.845 6.914 1.00 6.47 O ATOM 759 CB LYS A 48 3.349 8.208 8.331 1.00 9.74 C ATOM 760 CG LYS A 48 4.526 7.291 7.845 1.00 14.14 C ATOM 761 CD LYS A 48 5.599 8.185 7.314 1.00 16.32 C ATOM 762 CE LYS A 48 6.943 7.554 6.992 1.00 20.04 C ATOM 763 NZ LYS A 48 7.875 8.686 6.845 1.00 23.92 N ATOM 0 H LYS A 48 2.727 5.663 9.163 1.00 10.47 H new ATOM 0 HA LYS A 48 1.346 8.295 9.058 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.189 8.977 7.575 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.673 8.716 9.239 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.904 6.684 8.667 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.183 6.603 7.073 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.224 8.658 6.407 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.766 8.979 8.042 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.263 6.881 7.788 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.892 6.964 6.077 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.825 8.327 6.622 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.550 9.306 6.076 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.909 9.225 7.734 1.00 23.92 H new ATOM 777 N GLN A 49 0.663 7.799 6.649 1.00 8.89 N ATOM 778 CA GLN A 49 0.048 7.541 5.398 1.00 7.18 C ATOM 779 C GLN A 49 0.975 7.777 4.251 1.00 8.23 C ATOM 780 O GLN A 49 1.380 8.929 3.900 1.00 9.70 O ATOM 781 CB GLN A 49 -1.163 8.522 5.220 1.00 11.67 C ATOM 782 CG GLN A 49 -2.293 7.912 4.355 1.00 15.82 C ATOM 783 CD GLN A 49 -3.518 8.839 4.360 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.559 8.409 4.866 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.398 10.014 3.738 1.00 20.67 N ATOM 0 H GLN A 49 0.441 8.731 6.998 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.258 6.495 5.397 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.561 8.785 6.200 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.814 9.446 4.759 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.942 7.766 3.334 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.568 6.930 4.741 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.499 10.294 3.347 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.206 10.631 3.654 1.00 20.67 H new ATOM 794 N LEU A 50 1.347 6.670 3.548 1.00 6.51 N ATOM 795 CA LEU A 50 2.028 6.684 2.245 1.00 7.41 C ATOM 796 C LEU A 50 1.214 7.459 1.179 1.00 8.27 C ATOM 797 O LEU A 50 -0.020 7.414 1.117 1.00 8.34 O ATOM 798 CB LEU A 50 2.340 5.325 1.692 1.00 7.13 C ATOM 799 CG LEU A 50 3.009 4.285 2.619 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.081 2.907 1.903 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.464 4.622 2.911 1.00 9.11 C ATOM 0 H LEU A 50 1.172 5.725 3.891 1.00 6.51 H new ATOM 0 HA LEU A 50 2.973 7.187 2.452 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.407 4.893 1.329 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.987 5.461 0.825 1.00 7.13 H new ATOM 0 HG LEU A 50 2.411 4.277 3.530 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.554 2.179 2.562 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.074 2.572 1.656 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.666 3.002 0.988 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.889 3.862 3.566 1.00 9.11 H new ATOM 0 HD22 LEU A 50 5.025 4.651 1.977 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.521 5.595 3.399 1.00 9.11 H new ATOM 813 N GLU A 51 1.995 8.078 0.270 1.00 9.43 N ATOM 814 CA GLU A 51 1.520 8.996 -0.715 1.00 11.90 C ATOM 815 C GLU A 51 1.783 8.378 -2.111 1.00 11.49 C ATOM 816 O GLU A 51 2.828 7.869 -2.384 1.00 9.88 O ATOM 817 CB GLU A 51 2.227 10.383 -0.494 1.00 16.56 C ATOM 818 CG GLU A 51 1.654 11.612 -1.265 1.00 26.06 C ATOM 819 CD GLU A 51 2.530 12.832 -1.044 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.871 13.120 0.106 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.943 13.530 -2.013 1.00 32.13 O ATOM 0 H GLU A 51 3.003 7.929 0.223 1.00 9.43 H new ATOM 0 HA GLU A 51 0.448 9.176 -0.635 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.197 10.610 0.572 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.276 10.273 -0.767 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.596 11.386 -2.330 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.639 11.820 -0.927 1.00 26.06 H new ATOM 828 N ASP A 52 0.779 8.453 -3.024 1.00 12.71 N ATOM 829 CA ASP A 52 0.781 7.849 -4.358 1.00 16.56 C ATOM 830 C ASP A 52 1.968 8.262 -5.312 1.00 15.83 C ATOM 831 O ASP A 52 2.715 7.409 -5.748 1.00 17.21 O ATOM 832 CB ASP A 52 -0.470 8.362 -5.145 1.00 21.05 C ATOM 833 CG ASP A 52 -1.710 8.044 -4.387 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.989 6.856 -4.159 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.507 8.971 -3.989 1.00 25.82 O ATOM 0 H ASP A 52 -0.084 8.960 -2.830 1.00 12.71 H new ATOM 0 HA ASP A 52 0.833 6.781 -4.148 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.395 9.438 -5.302 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.506 7.897 -6.130 1.00 21.05 H new ATOM 840 N GLY A 53 2.228 9.597 -5.516 1.00 15.00 N ATOM 841 CA GLY A 53 3.276 10.146 -6.311 1.00 11.77 C ATOM 842 C GLY A 53 4.698 9.978 -5.742 1.00 11.10 C ATOM 843 O GLY A 53 5.566 10.858 -5.931 1.00 11.25 O ATOM 0 H GLY A 53 1.654 10.322 -5.086 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.241 9.683 -7.297 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.083 11.210 -6.451 1.00 11.77 H new ATOM 847 N ARG A 54 4.963 8.911 -5.010 1.00 8.53 N ATOM 848 CA ARG A 54 6.225 8.660 -4.308 1.00 9.05 C ATOM 849 C ARG A 54 6.618 7.259 -4.516 1.00 8.96 C ATOM 850 O ARG A 54 5.737 6.437 -4.798 1.00 11.60 O ATOM 851 CB ARG A 54 6.138 8.908 -2.773 1.00 7.97 C ATOM 852 CG ARG A 54 5.687 10.313 -2.281 1.00 9.62 C ATOM 853 CD ARG A 54 6.609 11.398 -2.783 1.00 12.20 C ATOM 854 NE ARG A 54 5.868 12.709 -2.551 1.00 18.23 N ATOM 855 CZ ARG A 54 6.244 13.842 -3.050 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.435 14.044 -3.555 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.348 14.842 -3.102 1.00 23.38 N ATOM 0 H ARG A 54 4.284 8.162 -4.878 1.00 8.53 H new ATOM 0 HA ARG A 54 6.954 9.359 -4.718 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.451 8.172 -2.355 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.120 8.705 -2.347 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.671 10.510 -2.623 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.665 10.328 -1.191 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.558 11.384 -2.247 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.838 11.259 -3.840 1.00 12.20 H new ATOM 0 HE ARG A 54 5.030 12.693 -1.970 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.119 13.287 -3.568 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.679 14.958 -3.936 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.401 14.696 -2.753 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.615 15.747 -3.490 1.00 23.38 H new ATOM 871 N THR A 55 7.898 6.937 -4.282 1.00 9.05 N ATOM 872 CA THR A 55 8.455 5.593 -4.466 1.00 9.03 C ATOM 873 C THR A 55 8.635 4.975 -3.107 1.00 8.15 C ATOM 874 O THR A 55 8.450 5.547 -2.031 1.00 5.91 O ATOM 875 CB THR A 55 9.819 5.527 -5.183 1.00 11.15 C ATOM 876 OG1 THR A 55 10.851 6.178 -4.576 1.00 11.95 O ATOM 877 CG2 THR A 55 9.654 6.089 -6.610 1.00 11.71 C ATOM 0 H THR A 55 8.585 7.616 -3.954 1.00 9.05 H new ATOM 0 HA THR A 55 7.747 5.068 -5.107 1.00 9.03 H new ATOM 0 HB THR A 55 10.098 4.473 -5.165 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.616 7.121 -4.453 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.611 6.049 -7.130 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.921 5.493 -7.153 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.313 7.123 -6.557 1.00 11.71 H new ATOM 885 N LEU A 56 8.903 3.685 -3.095 1.00 6.91 N ATOM 886 CA LEU A 56 9.320 2.919 -1.948 1.00 8.29 C ATOM 887 C LEU A 56 10.629 3.486 -1.398 1.00 8.05 C ATOM 888 O LEU A 56 10.768 3.469 -0.199 1.00 10.17 O ATOM 889 CB LEU A 56 9.502 1.412 -2.287 1.00 6.60 C ATOM 890 CG LEU A 56 8.305 0.551 -2.486 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.677 0.669 -3.880 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.580 -0.920 -2.250 1.00 8.64 C ATOM 0 H LEU A 56 8.830 3.114 -3.937 1.00 6.91 H new ATOM 0 HA LEU A 56 8.534 2.995 -1.196 1.00 8.29 H new ATOM 0 HB2 LEU A 56 10.100 1.353 -3.196 1.00 6.60 H new ATOM 0 HB3 LEU A 56 10.093 0.967 -1.487 1.00 6.60 H new ATOM 0 HG LEU A 56 7.609 0.932 -1.738 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.810 0.011 -3.946 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.364 1.699 -4.052 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.409 0.381 -4.634 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.666 -1.492 -2.412 1.00 8.64 H new ATOM 0 HD22 LEU A 56 9.349 -1.262 -2.942 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.923 -1.066 -1.226 1.00 8.64 H new ATOM 904 N SER A 57 11.542 4.005 -2.214 1.00 8.92 N ATOM 905 CA SER A 57 12.824 4.501 -1.811 1.00 9.00 C ATOM 906 C SER A 57 12.668 5.767 -1.024 1.00 9.44 C ATOM 907 O SER A 57 13.425 5.935 -0.034 1.00 10.91 O ATOM 908 CB SER A 57 13.851 4.649 -2.944 1.00 10.32 C ATOM 909 OG SER A 57 14.127 3.340 -3.438 1.00 13.59 O ATOM 0 H SER A 57 11.386 4.088 -3.219 1.00 8.92 H new ATOM 0 HA SER A 57 13.253 3.730 -1.171 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.459 5.285 -3.738 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.762 5.122 -2.578 1.00 10.32 H new ATOM 0 HG SER A 57 13.433 3.079 -4.079 1.00 13.59 H new ATOM 915 N ASP A 58 11.703 6.672 -1.286 1.00 9.11 N ATOM 916 CA ASP A 58 11.441 7.867 -0.444 1.00 7.91 C ATOM 917 C ASP A 58 11.068 7.498 0.946 1.00 9.12 C ATOM 918 O ASP A 58 11.201 8.250 1.879 1.00 8.61 O ATOM 919 CB ASP A 58 10.243 8.666 -1.049 1.00 8.41 C ATOM 920 CG ASP A 58 10.513 9.022 -2.509 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.257 10.030 -2.724 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.055 8.367 -3.479 1.00 11.70 O ATOM 0 H ASP A 58 11.079 6.598 -2.089 1.00 9.11 H new ATOM 0 HA ASP A 58 12.358 8.457 -0.424 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.331 8.073 -0.977 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.078 9.576 -0.472 1.00 8.41 H new ATOM 927 N TYR A 59 10.459 6.299 1.210 1.00 7.97 N ATOM 928 CA TYR A 59 9.963 5.828 2.507 1.00 8.45 C ATOM 929 C TYR A 59 10.949 4.843 3.128 1.00 10.98 C ATOM 930 O TYR A 59 10.675 4.313 4.194 1.00 12.95 O ATOM 931 CB TYR A 59 8.588 5.175 2.329 1.00 7.94 C ATOM 932 CG TYR A 59 7.546 6.273 2.014 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.091 7.107 3.050 1.00 4.59 C ATOM 934 CD2 TYR A 59 7.051 6.440 0.739 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.041 7.999 2.799 1.00 5.39 C ATOM 936 CE2 TYR A 59 6.043 7.366 0.479 1.00 6.52 C ATOM 937 CZ TYR A 59 5.626 8.205 1.501 1.00 6.76 C ATOM 938 OH TYR A 59 4.832 9.332 1.148 1.00 7.63 O ATOM 0 H TYR A 59 10.302 5.613 0.472 1.00 7.97 H new ATOM 0 HA TYR A 59 9.864 6.679 3.180 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.620 4.444 1.521 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.306 4.637 3.234 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.546 7.060 4.028 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.450 5.845 -0.070 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.561 8.520 3.614 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.594 7.429 -0.501 1.00 6.52 H new ATOM 0 HH TYR A 59 5.406 10.121 1.055 1.00 7.63 H new ATOM 948 N ASN A 60 12.056 4.457 2.429 1.00 12.38 N ATOM 949 CA ASN A 60 13.082 3.485 2.867 1.00 13.94 C ATOM 950 C ASN A 60 12.511 2.106 3.177 1.00 14.16 C ATOM 951 O ASN A 60 12.748 1.482 4.210 1.00 14.26 O ATOM 952 CB ASN A 60 13.909 4.057 4.031 1.00 19.23 C ATOM 953 CG ASN A 60 14.552 5.343 3.540 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.351 5.239 2.638 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.216 6.519 4.055 1.00 24.09 N ATOM 0 H ASN A 60 12.259 4.837 1.504 1.00 12.38 H new ATOM 0 HA ASN A 60 13.755 3.327 2.024 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.273 4.251 4.895 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.670 3.344 4.349 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.636 7.374 3.690 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.538 6.568 4.816 1.00 24.09 H new ATOM 962 N ILE A 61 11.729 1.639 2.224 1.00 11.08 N ATOM 963 CA ILE A 61 11.039 0.374 2.283 1.00 11.78 C ATOM 964 C ILE A 61 11.891 -0.684 1.697 1.00 13.74 C ATOM 965 O ILE A 61 12.601 -0.557 0.721 1.00 14.60 O ATOM 966 CB ILE A 61 9.616 0.364 1.681 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.671 1.449 2.253 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.948 -1.034 1.759 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.345 1.474 1.501 1.00 11.42 C ATOM 0 H ILE A 61 11.553 2.151 1.359 1.00 11.08 H new ATOM 0 HA ILE A 61 10.868 0.175 3.341 1.00 11.78 H new ATOM 0 HB ILE A 61 9.772 0.615 0.632 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.489 1.257 3.310 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.150 2.426 2.184 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.950 -0.985 1.323 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.550 -1.756 1.208 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.873 -1.344 2.801 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.701 2.245 1.924 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.528 1.691 0.449 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.857 0.504 1.592 1.00 11.42 H new ATOM 981 N GLN A 62 11.903 -1.812 2.359 1.00 13.97 N ATOM 982 CA GLN A 62 12.751 -2.985 2.141 1.00 15.52 C ATOM 983 C GLN A 62 11.909 -4.208 2.249 1.00 13.94 C ATOM 984 O GLN A 62 10.737 -4.140 2.616 1.00 12.15 O ATOM 985 CB GLN A 62 13.900 -3.068 3.106 1.00 19.53 C ATOM 986 CG GLN A 62 14.915 -1.869 2.892 1.00 26.38 C ATOM 987 CD GLN A 62 16.149 -2.116 3.743 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.914 -3.047 3.605 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.411 -1.241 4.770 1.00 32.71 N ATOM 0 H GLN A 62 11.264 -1.959 3.140 1.00 13.97 H new ATOM 0 HA GLN A 62 13.189 -2.898 1.147 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.522 -3.050 4.128 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.421 -4.017 2.975 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.191 -1.791 1.840 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.448 -0.924 3.170 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.797 -0.442 4.928 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.219 -1.391 5.374 1.00 32.71 H new ATOM 998 N LYS A 63 12.464 -5.398 1.876 1.00 11.73 N ATOM 999 CA LYS A 63 11.742 -6.631 1.877 1.00 11.97 C ATOM 1000 C LYS A 63 11.119 -7.099 3.196 1.00 10.41 C ATOM 1001 O LYS A 63 11.625 -6.821 4.296 1.00 9.59 O ATOM 1002 CB LYS A 63 12.600 -7.841 1.450 1.00 13.73 C ATOM 1003 CG LYS A 63 13.793 -8.158 2.387 1.00 16.98 C ATOM 1004 CD LYS A 63 14.846 -9.081 1.786 1.00 20.19 C ATOM 1005 CE LYS A 63 16.072 -9.279 2.692 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.921 -8.080 2.757 1.00 25.97 N ATOM 0 H LYS A 63 13.433 -5.491 1.570 1.00 11.73 H new ATOM 0 HA LYS A 63 10.954 -6.358 1.175 1.00 11.97 H new ATOM 0 HB2 LYS A 63 11.959 -8.720 1.392 1.00 13.73 H new ATOM 0 HB3 LYS A 63 12.984 -7.660 0.446 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.271 -7.221 2.674 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.409 -8.613 3.300 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.394 -10.052 1.582 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.172 -8.673 0.829 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.739 -9.540 3.697 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.661 -10.118 2.323 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.760 -8.280 3.338 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.220 -7.814 1.797 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.384 -7.297 3.182 1.00 25.97 H new ATOM 1020 N GLU A 64 10.017 -7.827 3.084 1.00 10.04 N ATOM 1021 CA GLU A 64 9.202 -8.370 4.254 1.00 10.94 C ATOM 1022 C GLU A 64 8.600 -7.253 5.114 1.00 9.74 C ATOM 1023 O GLU A 64 8.067 -7.496 6.153 1.00 9.42 O ATOM 1024 CB GLU A 64 9.947 -9.485 5.088 1.00 18.31 C ATOM 1025 CG GLU A 64 10.329 -10.716 4.202 1.00 24.16 C ATOM 1026 CD GLU A 64 11.184 -11.684 4.963 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.793 -12.107 6.104 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.252 -12.068 4.414 1.00 32.61 O ATOM 0 H GLU A 64 9.625 -8.083 2.178 1.00 10.04 H new ATOM 0 HA GLU A 64 8.355 -8.893 3.809 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.848 -9.064 5.533 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.309 -9.812 5.909 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.423 -11.217 3.860 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.861 -10.377 3.313 1.00 24.16 H new ATOM 1035 N SER A 65 8.630 -5.922 4.675 1.00 6.85 N ATOM 1036 CA SER A 65 7.930 -4.839 5.317 1.00 6.90 C ATOM 1037 C SER A 65 6.406 -4.884 5.311 1.00 4.72 C ATOM 1038 O SER A 65 5.800 -5.253 4.297 1.00 3.91 O ATOM 1039 CB SER A 65 8.389 -3.504 4.674 1.00 7.28 C ATOM 1040 OG SER A 65 9.810 -3.277 4.891 1.00 10.56 O ATOM 0 H SER A 65 9.160 -5.626 3.855 1.00 6.85 H new ATOM 0 HA SER A 65 8.195 -4.936 6.370 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.180 -3.522 3.604 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.817 -2.678 5.097 1.00 7.28 H new ATOM 0 HG SER A 65 10.329 -3.867 4.305 1.00 10.56 H new ATOM 1046 N THR A 66 5.772 -4.380 6.361 1.00 4.48 N ATOM 1047 CA THR A 66 4.316 -4.536 6.558 1.00 3.80 C ATOM 1048 C THR A 66 3.720 -3.245 6.320 1.00 4.60 C ATOM 1049 O THR A 66 3.857 -2.291 7.067 1.00 5.33 O ATOM 1050 CB THR A 66 3.950 -4.912 7.973 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.561 -6.137 8.278 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.455 -5.109 8.144 1.00 3.40 C ATOM 0 H THR A 66 6.237 -3.854 7.101 1.00 4.48 H new ATOM 0 HA THR A 66 3.971 -5.324 5.888 1.00 3.80 H new ATOM 0 HB THR A 66 4.279 -4.103 8.625 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.335 -6.396 9.196 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.239 -5.378 9.178 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.935 -4.184 7.894 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.115 -5.906 7.483 1.00 3.40 H new ATOM 1060 N LEU A 67 2.813 -3.168 5.321 1.00 4.17 N ATOM 1061 CA LEU A 67 1.978 -2.036 5.162 1.00 3.85 C ATOM 1062 C LEU A 67 0.580 -2.334 5.647 1.00 3.80 C ATOM 1063 O LEU A 67 0.051 -3.442 5.544 1.00 5.54 O ATOM 1064 CB LEU A 67 1.805 -1.751 3.627 1.00 7.18 C ATOM 1065 CG LEU A 67 3.015 -1.176 2.872 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.411 -1.903 3.024 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.601 -1.114 1.420 1.00 11.66 C ATOM 0 H LEU A 67 2.667 -3.900 4.626 1.00 4.17 H new ATOM 0 HA LEU A 67 2.430 -1.211 5.712 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.518 -2.684 3.142 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.972 -1.059 3.505 1.00 7.18 H new ATOM 0 HG LEU A 67 3.232 -0.210 3.328 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.161 -1.378 2.432 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.710 -1.901 4.072 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.326 -2.931 2.673 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.421 -0.712 0.825 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.355 -2.116 1.069 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.728 -0.469 1.318 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.127 -1.436 6.290 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.451 -1.646 6.728 1.00 4.17 C ATOM 1081 C HIS A 68 -2.442 -0.945 5.844 1.00 5.32 C ATOM 1082 O HIS A 68 -2.391 0.269 5.590 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.592 -1.176 8.223 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.450 -1.670 9.163 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.711 -0.980 9.358 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.293 -2.855 9.771 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.573 -1.816 9.946 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.981 -2.923 10.279 1.00 16.30 N ATOM 0 H HIS A 68 0.234 -0.511 6.522 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.672 -2.712 6.669 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.621 -0.087 8.248 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.546 -1.529 8.614 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.044 -3.627 9.848 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.617 -1.601 10.120 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.384 -3.693 10.814 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.488 -1.678 5.377 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.491 -1.207 4.433 1.00 3.97 C ATOM 1098 C LEU A 69 -5.794 -0.795 5.106 1.00 5.07 C ATOM 1099 O LEU A 69 -6.582 -1.591 5.632 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.819 -2.404 3.412 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.925 -2.111 2.386 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.667 -0.888 1.460 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.139 -3.342 1.561 1.00 9.96 C ATOM 0 H LEU A 69 -3.645 -2.643 5.668 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.083 -0.329 3.932 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.906 -2.660 2.874 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.106 -3.283 3.989 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.812 -1.840 2.958 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.505 -0.768 0.774 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.562 0.012 2.066 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.752 -1.050 0.890 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.921 -3.155 0.825 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.213 -3.602 1.048 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.439 -4.166 2.208 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.028 0.516 5.094 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.146 1.186 5.684 1.00 6.26 C ATOM 1117 C VAL A 70 -8.093 1.504 4.568 1.00 9.22 C ATOM 1118 O VAL A 70 -7.778 2.267 3.599 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.731 2.480 6.460 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.986 3.131 7.052 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.793 2.109 7.642 1.00 8.54 C ATOM 0 H VAL A 70 -5.389 1.166 4.637 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.613 0.543 6.430 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.224 3.157 5.772 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.706 4.034 7.595 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.675 3.390 6.248 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.471 2.433 7.735 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.508 3.014 8.178 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.313 1.434 8.321 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.899 1.618 7.257 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.205 0.745 4.405 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.301 0.916 3.441 1.00 16.06 C ATOM 1133 C LEU A 71 -10.997 2.256 3.747 1.00 18.09 C ATOM 1134 O LEU A 71 -11.128 2.707 4.839 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.235 -0.377 3.550 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.323 -0.573 2.513 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.756 -0.661 1.070 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.005 -1.932 2.770 1.00 19.57 C ATOM 0 H LEU A 71 -9.364 -0.069 4.999 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.975 0.978 2.403 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -10.590 -1.255 3.523 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.711 -0.361 4.531 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.998 0.279 2.596 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.575 -0.801 0.365 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.225 0.261 0.831 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.069 -1.504 1.000 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -13.792 -2.090 2.032 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.267 -2.730 2.690 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -13.439 -1.938 3.770 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.444 2.885 2.639 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.992 4.200 2.589 1.00 25.83 C ATOM 1152 C ARG A 72 -13.316 4.100 1.849 1.00 27.74 C ATOM 1153 O ARG A 72 -13.499 3.356 0.898 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.054 5.262 1.993 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.592 6.662 1.979 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.742 7.567 1.087 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.345 8.966 1.043 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.650 10.083 0.705 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.453 10.030 0.137 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.107 11.300 1.125 1.00 35.02 N ATOM 0 H ARG A 72 -11.418 2.440 1.722 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.142 4.561 3.607 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.121 5.255 2.556 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.811 4.974 0.970 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.622 6.656 1.621 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.610 7.059 2.994 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.722 7.613 1.468 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.688 7.153 0.080 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.331 9.070 1.282 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.022 9.127 -0.061 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.963 10.892 -0.102 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.958 11.360 1.684 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.597 12.149 0.880 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.353 4.788 2.498 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.745 4.748 2.027 1.00 30.76 C ATOM 1176 C LEU A 73 -16.099 6.049 1.394 1.00 32.18 C ATOM 1177 O LEU A 73 -15.590 7.049 1.884 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.654 4.330 3.183 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.190 3.121 4.051 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.188 2.709 5.128 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.936 1.926 3.072 1.00 29.11 C ATOM 0 H LEU A 73 -14.214 5.358 3.333 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.882 3.998 1.248 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.781 5.190 3.841 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.636 4.095 2.773 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.291 3.415 4.593 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.791 1.862 5.687 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.357 3.545 5.807 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.131 2.425 4.661 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.608 1.055 3.639 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.858 1.688 2.542 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.165 2.202 2.353 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.952 6.035 0.344 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.093 7.219 -0.531 1.00 35.33 C ATOM 1195 C ARG A 74 -17.955 8.332 0.057 1.00 36.22 C ATOM 1196 O ARG A 74 -17.681 9.513 -0.124 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.685 6.745 -1.944 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.664 7.798 -3.075 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.787 7.130 -4.456 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.387 8.199 -5.395 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.178 7.943 -6.681 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.565 6.851 -7.293 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.609 8.875 -7.472 1.00 41.93 N ATOM 0 H ARG A 74 -17.538 5.240 0.087 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.100 7.653 -0.645 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.123 5.872 -2.277 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.715 6.422 -1.794 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.483 8.503 -2.935 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.738 8.371 -3.026 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.137 6.259 -4.540 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.804 6.788 -4.647 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.269 9.151 -5.049 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -18.064 6.126 -6.777 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.368 6.725 -8.286 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.338 9.778 -7.083 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.449 8.677 -8.460 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.967 7.929 0.825 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.684 8.922 1.601 1.00 36.07 C ATOM 1219 C GLY A 75 -19.076 9.525 2.832 1.00 36.16 C ATOM 1220 O GLY A 75 -19.588 10.428 3.517 1.00 36.26 O ATOM 0 H GLY A 75 -19.293 6.967 0.921 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.921 9.744 0.926 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.630 8.472 1.900 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.817 9.046 3.162 1.00 36.05 N ATOM 1225 CA GLY A 76 -17.151 9.374 4.460 1.00 36.19 C ATOM 1226 C GLY A 76 -15.740 9.662 4.300 1.00 36.20 C ATOM 1227 O GLY A 76 -15.379 10.758 3.741 1.00 0.00 O ATOM 1228 OXT GLY A 76 -14.906 8.834 4.729 1.00 0.00 O ATOM 0 H GLY A 76 -17.264 8.445 2.551 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -17.646 10.234 4.912 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -17.273 8.538 5.149 1.00 36.19 H new TER 1232 GLY A 76