USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 490 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 46 THR OG1 : rot 133:sc= -0.605 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.828 USER MOD Set 2.1: A 26 MET CE :methyl -134:sc= -1.62 (180deg=-3.55!) USER MOD Set 2.2: A 44 MET CE :methyl -160:sc= -0.0559 (180deg=-0.542) USER MOD Set 3.1: A 35 SER OG : rot 180:sc= 0.13 USER MOD Set 3.2: A 37 ASN : amide:sc= -5.26! K(o=-5.1!,f=-0.65) USER MOD Set 4.1: A 9 THR OG1 : rot 180:sc= -0.0108 USER MOD Set 4.2: A 19 HIS : no HD1:sc= -3.25! C(o=-3.3!,f=-4.5!) USER MOD Single : A 3 MET CE :methyl -173:sc= -5.62! (180deg=-5.82!) USER MOD Single : A 4 SER OG : rot 122:sc= 1.22 USER MOD Single : A 5 ASN : amide:sc= -0.288 X(o=-0.29,f=-0.44) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.00863) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -1.64! K(o=-1.6!,f=-0.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= 1.1 (180deg=0.583) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= 1.14 (180deg=0.818) USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.192 (180deg=-0.538) USER MOD Single : A 28 MET CE :methyl -158:sc= -8.73! (180deg=-10.5!) USER MOD Single : A 30 ASN : amide:sc= 0.721 K(o=0.72,f=-6.1!) USER MOD Single : A 31 LYS NZ :NH3+ -154:sc= 1.26 (180deg=1.23) USER MOD Single : A 34 LYS NZ :NH3+ 172:sc= -0.0143 (180deg=-0.145) USER MOD Single : A 36 MET CE :methyl -151:sc= -2.23 (180deg=-5.81!) USER MOD Single : A 38 MET CE :methyl -157:sc= -0.201 (180deg=-0.802) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 149:sc= 1.23 (180deg=0.924) USER MOD Single : A 54 MET CE :methyl 166:sc= -5.09! (180deg=-6.45!) USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= -0.0312 (180deg=-0.308) USER MOD Single : A 57 ASN : amide:sc= -0.56 K(o=-0.56,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.777 -1.921 9.240 1.00 1.46 N ATOM 20 CA ASP A 2 7.908 -2.564 10.537 1.00 1.49 C ATOM 21 C ASP A 2 6.599 -3.254 10.911 1.00 1.38 C ATOM 22 O ASP A 2 6.464 -3.837 11.985 1.00 2.02 O ATOM 23 CB ASP A 2 8.301 -1.522 11.590 1.00 1.67 C ATOM 24 CG ASP A 2 8.721 -2.138 12.908 1.00 2.47 C ATOM 25 OD1 ASP A 2 9.683 -2.936 12.917 1.00 2.86 O ATOM 26 OD2 ASP A 2 8.069 -1.851 13.935 1.00 3.19 O ATOM 0 HA ASP A 2 8.690 -3.322 10.492 1.00 1.49 H new ATOM 0 HB2 ASP A 2 9.119 -0.914 11.203 1.00 1.67 H new ATOM 0 HB3 ASP A 2 7.459 -0.852 11.761 1.00 1.67 H new ATOM 31 N MET A 3 5.644 -3.181 9.983 1.00 1.15 N ATOM 32 CA MET A 3 4.295 -3.747 10.150 1.00 1.05 C ATOM 33 C MET A 3 3.630 -3.280 11.445 1.00 1.07 C ATOM 34 O MET A 3 2.694 -3.908 11.939 1.00 1.14 O ATOM 35 CB MET A 3 4.354 -5.273 10.109 1.00 1.24 C ATOM 36 CG MET A 3 4.798 -5.838 8.764 1.00 1.36 C ATOM 37 SD MET A 3 3.426 -6.150 7.625 1.00 1.67 S ATOM 38 CE MET A 3 2.847 -4.496 7.258 1.00 2.13 C ATOM 0 H MET A 3 5.782 -2.723 9.082 1.00 1.15 H new ATOM 0 HA MET A 3 3.686 -3.385 9.322 1.00 1.05 H new ATOM 0 HB2 MET A 3 5.039 -5.621 10.882 1.00 1.24 H new ATOM 0 HB3 MET A 3 3.369 -5.672 10.352 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.495 -5.142 8.298 1.00 1.36 H new ATOM 0 HG3 MET A 3 5.340 -6.769 8.931 1.00 1.36 H new ATOM 0 HE1 MET A 3 1.931 -4.553 6.669 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.647 -3.965 8.189 1.00 2.13 H new ATOM 0 HE3 MET A 3 3.609 -3.961 6.692 1.00 2.13 H new ATOM 48 N SER A 4 4.102 -2.168 11.974 1.00 1.15 N ATOM 49 CA SER A 4 3.556 -1.610 13.197 1.00 1.28 C ATOM 50 C SER A 4 2.581 -0.480 12.886 1.00 1.07 C ATOM 51 O SER A 4 1.626 -0.248 13.621 1.00 1.18 O ATOM 52 CB SER A 4 4.695 -1.113 14.082 1.00 1.60 C ATOM 53 OG SER A 4 5.552 -2.185 14.438 1.00 2.47 O ATOM 0 H SER A 4 4.869 -1.629 11.572 1.00 1.15 H new ATOM 0 HA SER A 4 3.006 -2.387 13.728 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.263 -0.345 13.557 1.00 1.60 H new ATOM 0 HB3 SER A 4 4.289 -0.650 14.981 1.00 1.60 H new ATOM 0 HG SER A 4 6.463 -1.991 14.133 1.00 2.47 H new ATOM 59 N ASN A 5 2.824 0.211 11.779 1.00 0.92 N ATOM 60 CA ASN A 5 1.997 1.338 11.386 1.00 0.84 C ATOM 61 C ASN A 5 0.731 0.856 10.686 1.00 0.63 C ATOM 62 O ASN A 5 -0.279 1.551 10.658 1.00 0.61 O ATOM 63 CB ASN A 5 2.798 2.234 10.447 1.00 1.04 C ATOM 64 CG ASN A 5 2.296 3.659 10.391 1.00 1.37 C ATOM 65 OD1 ASN A 5 1.103 3.934 10.522 1.00 1.95 O ATOM 66 ND2 ASN A 5 3.219 4.576 10.190 1.00 1.83 N ATOM 0 H ASN A 5 3.591 0.007 11.138 1.00 0.92 H new ATOM 0 HA ASN A 5 1.705 1.896 12.275 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.841 2.238 10.764 1.00 1.04 H new ATOM 0 HB3 ASN A 5 2.772 1.809 9.444 1.00 1.04 H new ATOM 0 HD21 ASN A 5 2.957 5.560 10.137 1.00 1.83 H new ATOM 0 HD22 ASN A 5 4.196 4.302 10.087 1.00 1.83 H new ATOM 73 N VAL A 6 0.790 -0.345 10.134 1.00 0.58 N ATOM 74 CA VAL A 6 -0.319 -0.885 9.360 1.00 0.45 C ATOM 75 C VAL A 6 -1.516 -1.213 10.257 1.00 0.46 C ATOM 76 O VAL A 6 -1.359 -1.784 11.337 1.00 0.57 O ATOM 77 CB VAL A 6 0.118 -2.144 8.573 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.613 -3.221 9.514 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.012 -2.666 7.697 1.00 1.12 C ATOM 0 H VAL A 6 1.595 -0.967 10.207 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.625 -0.118 8.649 1.00 0.45 H new ATOM 0 HB VAL A 6 0.942 -1.859 7.918 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.915 -4.096 8.939 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.466 -2.846 10.079 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.185 -3.497 10.203 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.675 -3.551 7.157 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -1.866 -2.926 8.322 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.305 -1.895 6.984 1.00 1.12 H new ATOM 89 N VAL A 7 -2.706 -0.826 9.813 1.00 0.41 N ATOM 90 CA VAL A 7 -3.929 -1.103 10.554 1.00 0.48 C ATOM 91 C VAL A 7 -4.699 -2.261 9.917 1.00 0.44 C ATOM 92 O VAL A 7 -5.176 -3.158 10.610 1.00 0.58 O ATOM 93 CB VAL A 7 -4.834 0.154 10.661 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.200 0.712 9.291 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.092 -0.152 11.461 1.00 1.12 C ATOM 0 H VAL A 7 -2.849 -0.318 8.940 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.638 -1.389 11.565 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.260 0.918 11.185 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.834 1.590 9.413 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.292 0.991 8.757 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.737 -0.046 8.721 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.711 0.743 11.523 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.652 -0.947 10.968 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.815 -0.472 12.466 1.00 1.12 H new ATOM 105 N LYS A 8 -4.791 -2.254 8.597 1.00 0.35 N ATOM 106 CA LYS A 8 -5.492 -3.299 7.875 1.00 0.40 C ATOM 107 C LYS A 8 -4.803 -3.554 6.546 1.00 0.32 C ATOM 108 O LYS A 8 -4.228 -2.644 5.954 1.00 0.39 O ATOM 109 CB LYS A 8 -6.956 -2.914 7.642 1.00 0.57 C ATOM 110 CG LYS A 8 -7.794 -4.043 7.061 1.00 0.84 C ATOM 111 CD LYS A 8 -9.217 -3.602 6.771 1.00 0.84 C ATOM 112 CE LYS A 8 -10.075 -4.769 6.308 1.00 1.38 C ATOM 113 NZ LYS A 8 -11.468 -4.357 5.988 1.00 1.76 N ATOM 0 H LYS A 8 -4.386 -1.531 8.002 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.471 -4.209 8.475 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.395 -2.596 8.588 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.996 -2.058 6.968 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -7.331 -4.402 6.142 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.809 -4.880 7.759 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -9.653 -3.161 7.667 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.210 -2.827 6.005 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.622 -5.222 5.427 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -10.094 -5.533 7.085 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -12.067 -5.202 5.892 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -11.837 -3.756 6.753 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.476 -3.824 5.095 1.00 1.76 H new ATOM 127 N THR A 9 -4.862 -4.787 6.085 1.00 0.33 N ATOM 128 CA THR A 9 -4.242 -5.164 4.833 1.00 0.29 C ATOM 129 C THR A 9 -5.226 -5.946 3.977 1.00 0.32 C ATOM 130 O THR A 9 -5.715 -7.004 4.384 1.00 0.47 O ATOM 131 CB THR A 9 -2.969 -6.003 5.070 1.00 0.33 C ATOM 132 OG1 THR A 9 -1.991 -5.233 5.785 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.373 -6.472 3.756 1.00 0.36 C ATOM 0 H THR A 9 -5.338 -5.551 6.565 1.00 0.33 H new ATOM 0 HA THR A 9 -3.955 -4.251 4.311 1.00 0.29 H new ATOM 0 HB THR A 9 -3.251 -6.875 5.660 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.189 -5.777 5.931 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.477 -7.061 3.952 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.101 -7.085 3.225 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.112 -5.607 3.146 1.00 0.36 H new ATOM 141 N TYR A 10 -5.527 -5.422 2.797 1.00 0.26 N ATOM 142 CA TYR A 10 -6.462 -6.080 1.903 1.00 0.28 C ATOM 143 C TYR A 10 -5.717 -7.064 1.024 1.00 0.26 C ATOM 144 O TYR A 10 -4.740 -6.699 0.361 1.00 0.31 O ATOM 145 CB TYR A 10 -7.196 -5.078 1.004 1.00 0.32 C ATOM 146 CG TYR A 10 -7.746 -3.859 1.715 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.648 -4.007 2.758 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.372 -2.576 1.352 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.163 -2.916 3.421 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.887 -1.474 2.011 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.726 -1.597 2.995 1.00 0.34 C ATOM 152 OH TYR A 10 -9.310 -0.559 3.698 1.00 0.35 O ATOM 0 H TYR A 10 -5.139 -4.549 2.440 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.199 -6.593 2.520 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.512 -4.746 0.223 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -8.019 -5.593 0.509 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.953 -4.999 3.056 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.669 -2.434 0.544 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.868 -3.036 4.230 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.584 -0.486 1.699 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.971 0.296 3.361 1.00 0.35 H new ATOM 162 N ASP A 11 -6.159 -8.308 1.037 1.00 0.29 N ATOM 163 CA ASP A 11 -5.605 -9.313 0.146 1.00 0.31 C ATOM 164 C ASP A 11 -6.110 -9.075 -1.260 1.00 0.29 C ATOM 165 O ASP A 11 -7.280 -9.322 -1.558 1.00 0.33 O ATOM 166 CB ASP A 11 -5.986 -10.722 0.590 1.00 0.41 C ATOM 167 CG ASP A 11 -4.839 -11.481 1.222 1.00 1.11 C ATOM 168 OD1 ASP A 11 -4.465 -11.151 2.369 1.00 1.75 O ATOM 169 OD2 ASP A 11 -4.299 -12.409 0.579 1.00 1.55 O ATOM 0 H ASP A 11 -6.898 -8.647 1.653 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.519 -9.229 0.174 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.809 -10.661 1.303 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.351 -11.281 -0.272 1.00 0.41 H new ATOM 174 N LEU A 12 -5.239 -8.576 -2.116 1.00 0.27 N ATOM 175 CA LEU A 12 -5.616 -8.259 -3.473 1.00 0.28 C ATOM 176 C LEU A 12 -5.626 -9.512 -4.328 1.00 0.31 C ATOM 177 O LEU A 12 -4.670 -10.290 -4.328 1.00 0.35 O ATOM 178 CB LEU A 12 -4.665 -7.222 -4.067 1.00 0.30 C ATOM 179 CG LEU A 12 -4.662 -5.864 -3.367 1.00 0.38 C ATOM 180 CD1 LEU A 12 -3.735 -4.903 -4.089 1.00 0.84 C ATOM 181 CD2 LEU A 12 -6.072 -5.296 -3.289 1.00 0.67 C ATOM 0 H LEU A 12 -4.263 -8.382 -1.891 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.622 -7.839 -3.459 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.653 -7.626 -4.045 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.925 -7.072 -5.115 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.296 -5.999 -2.349 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -3.742 -3.939 -3.580 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -2.722 -5.306 -4.089 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -4.074 -4.773 -5.117 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -6.047 -4.329 -2.787 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -6.471 -5.172 -4.296 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -6.709 -5.980 -2.728 1.00 0.67 H new ATOM 193 N GLN A 13 -6.709 -9.689 -5.064 1.00 0.39 N ATOM 194 CA GLN A 13 -6.877 -10.838 -5.947 1.00 0.48 C ATOM 195 C GLN A 13 -5.841 -10.833 -7.059 1.00 0.51 C ATOM 196 O GLN A 13 -5.599 -11.844 -7.720 1.00 0.61 O ATOM 197 CB GLN A 13 -8.267 -10.805 -6.552 1.00 0.66 C ATOM 198 CG GLN A 13 -9.336 -11.417 -5.663 1.00 0.90 C ATOM 199 CD GLN A 13 -10.732 -11.135 -6.168 1.00 0.94 C ATOM 200 OE1 GLN A 13 -11.647 -11.936 -5.990 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.902 -9.991 -6.800 1.00 1.12 N ATOM 0 H GLN A 13 -7.498 -9.043 -5.069 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.743 -11.746 -5.360 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.535 -9.771 -6.768 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.252 -11.335 -7.504 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.184 -12.495 -5.605 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.232 -11.025 -4.651 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.114 -9.356 -6.925 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.822 -9.741 -7.164 1.00 1.12 H new ATOM 210 N ASP A 14 -5.238 -9.682 -7.249 1.00 0.54 N ATOM 211 CA ASP A 14 -4.212 -9.487 -8.251 1.00 0.71 C ATOM 212 C ASP A 14 -2.948 -10.258 -7.897 1.00 0.68 C ATOM 213 O ASP A 14 -2.063 -10.439 -8.729 1.00 0.90 O ATOM 214 CB ASP A 14 -3.911 -8.003 -8.346 1.00 0.87 C ATOM 215 CG ASP A 14 -4.953 -7.236 -9.134 1.00 1.26 C ATOM 216 OD1 ASP A 14 -6.051 -6.994 -8.590 1.00 1.58 O ATOM 217 OD2 ASP A 14 -4.681 -6.885 -10.299 1.00 1.84 O ATOM 0 H ASP A 14 -5.448 -8.844 -6.706 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.568 -9.862 -9.211 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -3.845 -7.586 -7.341 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -2.936 -7.865 -8.813 1.00 0.87 H new ATOM 222 N GLY A 15 -2.872 -10.707 -6.649 1.00 0.51 N ATOM 223 CA GLY A 15 -1.716 -11.456 -6.198 1.00 0.60 C ATOM 224 C GLY A 15 -0.860 -10.640 -5.257 1.00 0.50 C ATOM 225 O GLY A 15 0.023 -11.161 -4.581 1.00 0.68 O ATOM 0 H GLY A 15 -3.592 -10.565 -5.941 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -2.044 -12.366 -5.696 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -1.122 -11.763 -7.059 1.00 0.60 H new ATOM 229 N SER A 16 -1.135 -9.353 -5.217 1.00 0.37 N ATOM 230 CA SER A 16 -0.423 -8.439 -4.352 1.00 0.31 C ATOM 231 C SER A 16 -1.232 -8.193 -3.090 1.00 0.23 C ATOM 232 O SER A 16 -2.207 -8.891 -2.822 1.00 0.26 O ATOM 233 CB SER A 16 -0.178 -7.125 -5.085 1.00 0.41 C ATOM 234 OG SER A 16 0.180 -7.362 -6.438 1.00 0.91 O ATOM 0 H SER A 16 -1.859 -8.912 -5.784 1.00 0.37 H new ATOM 0 HA SER A 16 0.537 -8.874 -4.076 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.076 -6.508 -5.044 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.615 -6.568 -4.586 1.00 0.41 H new ATOM 0 HG SER A 16 0.331 -6.506 -6.891 1.00 0.91 H new ATOM 240 N LYS A 17 -0.828 -7.205 -2.324 1.00 0.21 N ATOM 241 CA LYS A 17 -1.549 -6.824 -1.136 1.00 0.22 C ATOM 242 C LYS A 17 -1.461 -5.318 -1.007 1.00 0.28 C ATOM 243 O LYS A 17 -0.686 -4.684 -1.720 1.00 0.52 O ATOM 244 CB LYS A 17 -0.940 -7.479 0.107 1.00 0.28 C ATOM 245 CG LYS A 17 -1.941 -8.270 0.926 1.00 0.66 C ATOM 246 CD LYS A 17 -2.212 -9.626 0.308 1.00 0.84 C ATOM 247 CE LYS A 17 -1.385 -10.712 0.973 1.00 1.06 C ATOM 248 NZ LYS A 17 -1.759 -10.888 2.403 1.00 1.30 N ATOM 0 H LYS A 17 0.006 -6.647 -2.508 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.586 -7.152 -1.215 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.130 -8.141 -0.201 1.00 0.28 H new ATOM 0 HB3 LYS A 17 -0.498 -6.706 0.736 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.562 -8.400 1.940 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.873 -7.711 1.003 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -3.271 -9.865 0.401 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -1.985 -9.594 -0.758 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -1.525 -11.653 0.441 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -0.327 -10.460 0.902 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -1.583 -11.872 2.689 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -1.188 -10.249 2.992 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -2.767 -10.666 2.528 1.00 1.30 H new ATOM 262 N VAL A 18 -2.243 -4.746 -0.131 1.00 0.20 N ATOM 263 CA VAL A 18 -2.082 -3.351 0.201 1.00 0.23 C ATOM 264 C VAL A 18 -2.155 -3.194 1.711 1.00 0.21 C ATOM 265 O VAL A 18 -3.135 -3.592 2.342 1.00 0.25 O ATOM 266 CB VAL A 18 -3.125 -2.454 -0.513 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.544 -2.833 -0.140 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.864 -0.982 -0.229 1.00 0.34 C ATOM 0 H VAL A 18 -2.997 -5.221 0.366 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.107 -3.017 -0.154 1.00 0.23 H new ATOM 0 HB VAL A 18 -3.015 -2.620 -1.585 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.244 -2.180 -0.662 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.731 -3.868 -0.426 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.679 -2.723 0.936 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.610 -0.375 -0.742 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.925 -0.802 0.844 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.870 -0.713 -0.586 1.00 0.34 H new ATOM 278 N HIS A 19 -1.100 -2.662 2.296 1.00 0.22 N ATOM 279 CA HIS A 19 -1.030 -2.547 3.741 1.00 0.22 C ATOM 280 C HIS A 19 -1.385 -1.126 4.126 1.00 0.23 C ATOM 281 O HIS A 19 -0.565 -0.219 4.011 1.00 0.31 O ATOM 282 CB HIS A 19 0.371 -2.895 4.277 1.00 0.29 C ATOM 283 CG HIS A 19 1.109 -3.934 3.482 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.681 -5.238 3.326 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.255 -3.833 2.772 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.533 -5.892 2.549 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.496 -5.061 2.202 1.00 0.39 N ATOM 0 H HIS A 19 -0.285 -2.305 1.798 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.732 -3.255 4.181 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.971 -1.985 4.304 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.275 -3.245 5.305 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.869 -2.950 2.671 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.452 -6.927 2.252 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.291 -5.292 1.607 1.00 0.39 H new ATOM 296 N VAL A 20 -2.608 -0.934 4.566 1.00 0.20 N ATOM 297 CA VAL A 20 -3.096 0.390 4.878 1.00 0.27 C ATOM 298 C VAL A 20 -2.650 0.763 6.280 1.00 0.29 C ATOM 299 O VAL A 20 -2.867 0.011 7.230 1.00 0.35 O ATOM 300 CB VAL A 20 -4.630 0.463 4.786 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.068 1.896 4.555 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.147 -0.444 3.681 1.00 0.73 C ATOM 0 H VAL A 20 -3.285 -1.682 4.716 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.685 1.090 4.150 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.053 0.117 5.729 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.155 1.938 4.491 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.729 2.518 5.383 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.635 2.263 3.624 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.234 -0.377 3.634 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.722 -0.133 2.727 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.856 -1.474 3.889 1.00 0.73 H new ATOM 312 N PHE A 21 -2.016 1.908 6.409 1.00 0.34 N ATOM 313 CA PHE A 21 -1.399 2.292 7.660 1.00 0.41 C ATOM 314 C PHE A 21 -2.288 3.244 8.445 1.00 0.50 C ATOM 315 O PHE A 21 -3.152 3.917 7.882 1.00 0.57 O ATOM 316 CB PHE A 21 -0.042 2.937 7.390 1.00 0.46 C ATOM 317 CG PHE A 21 0.886 2.070 6.581 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.441 0.931 7.143 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.208 2.384 5.263 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.290 0.126 6.415 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.056 1.579 4.534 1.00 0.49 C ATOM 322 CZ PHE A 21 2.601 0.490 5.068 1.00 0.52 C ATOM 0 H PHE A 21 -1.914 2.592 5.659 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.259 1.394 8.262 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.195 3.880 6.865 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.434 3.175 8.341 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.205 0.671 8.164 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.788 3.269 4.807 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.713 -0.765 6.855 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.282 1.837 3.510 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.277 -0.118 4.485 1.00 0.52 H new ATOM 332 N LYS A 22 -2.048 3.303 9.750 1.00 0.56 N ATOM 333 CA LYS A 22 -2.796 4.167 10.654 1.00 0.69 C ATOM 334 C LYS A 22 -2.476 5.638 10.403 1.00 0.82 C ATOM 335 O LYS A 22 -3.083 6.528 10.996 1.00 1.03 O ATOM 336 CB LYS A 22 -2.485 3.786 12.104 1.00 0.78 C ATOM 337 CG LYS A 22 -3.094 2.454 12.520 1.00 0.90 C ATOM 338 CD LYS A 22 -2.527 1.946 13.839 1.00 1.14 C ATOM 339 CE LYS A 22 -1.062 1.562 13.705 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.526 0.933 14.940 1.00 1.77 N ATOM 0 H LYS A 22 -1.326 2.750 10.212 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.861 4.027 10.468 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.404 3.741 12.237 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -2.855 4.569 12.766 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -4.175 2.563 12.610 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -2.912 1.715 11.740 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -2.634 2.716 14.603 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -3.101 1.082 14.175 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -0.945 0.872 12.869 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -0.476 2.451 13.469 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 0.342 0.407 14.713 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -0.311 1.671 15.640 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -1.234 0.280 15.332 1.00 1.77 H new ATOM 354 N ASP A 23 -1.509 5.878 9.526 1.00 0.84 N ATOM 355 CA ASP A 23 -1.193 7.229 9.078 1.00 1.06 C ATOM 356 C ASP A 23 -2.332 7.772 8.226 1.00 1.15 C ATOM 357 O ASP A 23 -2.569 8.980 8.170 1.00 1.40 O ATOM 358 CB ASP A 23 0.110 7.228 8.273 1.00 1.14 C ATOM 359 CG ASP A 23 0.343 8.520 7.509 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.701 9.544 8.134 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.178 8.515 6.271 1.00 1.83 O ATOM 0 H ASP A 23 -0.928 5.151 9.109 1.00 0.84 H new ATOM 0 HA ASP A 23 -1.065 7.869 9.951 1.00 1.06 H new ATOM 0 HB2 ASP A 23 0.947 7.058 8.950 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.094 6.395 7.570 1.00 1.14 H new ATOM 366 N GLY A 24 -3.064 6.863 7.603 1.00 1.05 N ATOM 367 CA GLY A 24 -4.148 7.254 6.734 1.00 1.21 C ATOM 368 C GLY A 24 -3.860 6.930 5.287 1.00 1.09 C ATOM 369 O GLY A 24 -4.716 7.110 4.421 1.00 1.27 O ATOM 0 H GLY A 24 -2.924 5.856 7.686 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.062 6.747 7.044 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -4.327 8.324 6.837 1.00 1.21 H new ATOM 373 N LYS A 25 -2.656 6.440 5.019 1.00 0.85 N ATOM 374 CA LYS A 25 -2.270 6.088 3.663 1.00 0.76 C ATOM 375 C LYS A 25 -2.110 4.590 3.525 1.00 0.55 C ATOM 376 O LYS A 25 -1.995 3.873 4.519 1.00 0.49 O ATOM 377 CB LYS A 25 -0.979 6.790 3.245 1.00 0.92 C ATOM 378 CG LYS A 25 -1.145 8.280 3.043 1.00 1.38 C ATOM 379 CD LYS A 25 0.056 8.885 2.339 1.00 1.95 C ATOM 380 CE LYS A 25 -0.220 10.321 1.927 1.00 2.74 C ATOM 381 NZ LYS A 25 -1.423 10.424 1.057 1.00 3.23 N ATOM 0 H LYS A 25 -1.934 6.279 5.721 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.068 6.424 3.001 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.217 6.616 4.005 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.614 6.344 2.320 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -2.045 8.471 2.458 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -1.284 8.766 4.009 1.00 1.38 H new ATOM 0 HD2 LYS A 25 0.923 8.853 2.999 1.00 1.95 H new ATOM 0 HD3 LYS A 25 0.303 8.292 1.459 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -0.361 10.934 2.817 1.00 2.74 H new ATOM 0 HE3 LYS A 25 0.646 10.721 1.399 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -1.437 11.355 0.593 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -1.393 9.677 0.334 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -2.280 10.312 1.635 1.00 3.23 H new ATOM 395 N MET A 26 -2.095 4.120 2.292 1.00 0.53 N ATOM 396 CA MET A 26 -2.026 2.697 2.031 1.00 0.43 C ATOM 397 C MET A 26 -0.713 2.346 1.362 1.00 0.50 C ATOM 398 O MET A 26 -0.395 2.855 0.286 1.00 0.90 O ATOM 399 CB MET A 26 -3.177 2.251 1.136 1.00 0.52 C ATOM 400 CG MET A 26 -4.501 2.907 1.469 1.00 0.54 C ATOM 401 SD MET A 26 -5.869 2.224 0.513 1.00 0.84 S ATOM 402 CE MET A 26 -5.205 2.363 -1.140 1.00 1.06 C ATOM 0 H MET A 26 -2.130 4.704 1.456 1.00 0.53 H new ATOM 0 HA MET A 26 -2.098 2.180 2.988 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.924 2.471 0.099 1.00 0.52 H new ATOM 0 HB3 MET A 26 -3.288 1.170 1.215 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.707 2.783 2.532 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.430 3.978 1.281 1.00 0.54 H new ATOM 0 HE1 MET A 26 -5.963 2.782 -1.802 1.00 1.06 H new ATOM 0 HE2 MET A 26 -4.332 3.016 -1.128 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.914 1.376 -1.500 1.00 1.06 H new ATOM 412 N GLY A 27 0.034 1.466 1.993 1.00 0.39 N ATOM 413 CA GLY A 27 1.292 1.047 1.439 1.00 0.45 C ATOM 414 C GLY A 27 1.114 -0.077 0.460 1.00 0.37 C ATOM 415 O GLY A 27 0.722 -1.190 0.827 1.00 0.42 O ATOM 0 H GLY A 27 -0.210 1.032 2.883 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.771 1.891 0.943 1.00 0.45 H new ATOM 0 HA3 GLY A 27 1.957 0.730 2.242 1.00 0.45 H new ATOM 419 N MET A 28 1.398 0.215 -0.783 1.00 0.45 N ATOM 420 CA MET A 28 1.214 -0.739 -1.849 1.00 0.48 C ATOM 421 C MET A 28 2.394 -1.692 -1.924 1.00 0.46 C ATOM 422 O MET A 28 3.500 -1.292 -2.272 1.00 0.57 O ATOM 423 CB MET A 28 1.042 0.006 -3.166 1.00 0.62 C ATOM 424 CG MET A 28 0.940 -0.890 -4.377 1.00 0.73 C ATOM 425 SD MET A 28 -0.715 -1.535 -4.705 1.00 0.76 S ATOM 426 CE MET A 28 -1.279 -2.154 -3.128 1.00 0.41 C ATOM 0 H MET A 28 1.763 1.118 -1.086 1.00 0.45 H new ATOM 0 HA MET A 28 0.320 -1.330 -1.651 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.144 0.622 -3.107 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.885 0.684 -3.300 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.278 -0.335 -5.252 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.623 -1.730 -4.249 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.067 -2.890 -3.287 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.447 -2.621 -2.602 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.668 -1.329 -2.531 1.00 0.41 H new ATOM 436 N GLU A 29 2.151 -2.948 -1.569 1.00 0.41 N ATOM 437 CA GLU A 29 3.184 -3.966 -1.590 1.00 0.45 C ATOM 438 C GLU A 29 2.550 -5.339 -1.515 1.00 0.50 C ATOM 439 O GLU A 29 1.612 -5.551 -0.747 1.00 0.80 O ATOM 440 CB GLU A 29 4.143 -3.782 -0.415 1.00 0.52 C ATOM 441 CG GLU A 29 5.308 -4.741 -0.433 1.00 0.90 C ATOM 442 CD GLU A 29 5.964 -4.803 -1.792 1.00 1.66 C ATOM 443 OE1 GLU A 29 6.716 -3.874 -2.134 1.00 2.06 O ATOM 444 OE2 GLU A 29 5.707 -5.785 -2.524 1.00 2.22 O ATOM 0 H GLU A 29 1.238 -3.284 -1.261 1.00 0.41 H new ATOM 0 HA GLU A 29 3.745 -3.872 -2.520 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.523 -2.761 -0.423 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.592 -3.909 0.517 1.00 0.52 H new ATOM 0 HG2 GLU A 29 6.043 -4.434 0.311 1.00 0.90 H new ATOM 0 HG3 GLU A 29 4.964 -5.736 -0.150 1.00 0.90 H new ATOM 451 N ASN A 30 3.080 -6.275 -2.279 1.00 0.49 N ATOM 452 CA ASN A 30 2.536 -7.616 -2.320 1.00 0.57 C ATOM 453 C ASN A 30 2.846 -8.340 -1.010 1.00 0.57 C ATOM 454 O ASN A 30 3.510 -7.787 -0.130 1.00 0.72 O ATOM 455 CB ASN A 30 3.081 -8.388 -3.531 1.00 0.74 C ATOM 456 CG ASN A 30 4.421 -9.055 -3.281 1.00 0.87 C ATOM 457 OD1 ASN A 30 4.466 -10.215 -2.885 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.510 -8.335 -3.481 1.00 1.08 N ATOM 0 H ASN A 30 3.890 -6.129 -2.881 1.00 0.49 H new ATOM 0 HA ASN A 30 1.453 -7.558 -2.432 1.00 0.57 H new ATOM 0 HB2 ASN A 30 2.356 -9.148 -3.821 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.179 -7.703 -4.373 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.429 -8.741 -3.305 1.00 1.08 H new ATOM 0 HD22 ASN A 30 5.432 -7.373 -3.811 1.00 1.08 H new ATOM 465 N LYS A 31 2.361 -9.568 -0.880 1.00 0.60 N ATOM 466 CA LYS A 31 2.502 -10.322 0.376 1.00 0.67 C ATOM 467 C LYS A 31 3.968 -10.505 0.797 1.00 0.81 C ATOM 468 O LYS A 31 4.259 -10.678 1.981 1.00 0.99 O ATOM 469 CB LYS A 31 1.835 -11.703 0.280 1.00 0.82 C ATOM 470 CG LYS A 31 2.529 -12.658 -0.677 1.00 0.89 C ATOM 471 CD LYS A 31 1.961 -12.571 -2.081 1.00 1.58 C ATOM 472 CE LYS A 31 0.800 -13.540 -2.270 1.00 2.00 C ATOM 473 NZ LYS A 31 0.399 -13.653 -3.696 1.00 2.72 N ATOM 0 H LYS A 31 1.868 -10.068 -1.620 1.00 0.60 H new ATOM 0 HA LYS A 31 2.000 -9.724 1.136 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.810 -12.153 1.272 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.800 -11.574 -0.038 1.00 0.82 H new ATOM 0 HG2 LYS A 31 3.595 -12.433 -0.703 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.427 -13.678 -0.308 1.00 0.89 H new ATOM 0 HD2 LYS A 31 1.623 -11.553 -2.277 1.00 1.58 H new ATOM 0 HD3 LYS A 31 2.744 -12.792 -2.807 1.00 1.58 H new ATOM 0 HE2 LYS A 31 1.083 -14.523 -1.893 1.00 2.00 H new ATOM 0 HE3 LYS A 31 -0.052 -13.205 -1.679 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -0.601 -13.933 -3.754 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 0.530 -12.735 -4.167 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 0.987 -14.370 -4.166 1.00 2.72 H new ATOM 487 N PHE A 32 4.885 -10.458 -0.160 1.00 0.88 N ATOM 488 CA PHE A 32 6.283 -10.770 0.114 1.00 1.15 C ATOM 489 C PHE A 32 7.059 -9.551 0.592 1.00 1.25 C ATOM 490 O PHE A 32 8.106 -9.690 1.223 1.00 1.58 O ATOM 491 CB PHE A 32 6.949 -11.365 -1.129 1.00 1.33 C ATOM 492 CG PHE A 32 6.330 -12.663 -1.560 1.00 1.42 C ATOM 493 CD1 PHE A 32 6.177 -13.702 -0.659 1.00 1.57 C ATOM 494 CD2 PHE A 32 5.889 -12.839 -2.860 1.00 1.55 C ATOM 495 CE1 PHE A 32 5.596 -14.893 -1.046 1.00 1.72 C ATOM 496 CE2 PHE A 32 5.305 -14.026 -3.253 1.00 1.79 C ATOM 497 CZ PHE A 32 5.159 -15.055 -2.345 1.00 1.84 C ATOM 0 H PHE A 32 4.688 -10.208 -1.129 1.00 0.88 H new ATOM 0 HA PHE A 32 6.299 -11.505 0.919 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.884 -10.648 -1.948 1.00 1.33 H new ATOM 0 HB3 PHE A 32 8.008 -11.523 -0.927 1.00 1.33 H new ATOM 0 HD1 PHE A 32 6.516 -13.580 0.359 1.00 1.57 H new ATOM 0 HD2 PHE A 32 6.003 -12.038 -3.575 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.484 -15.697 -0.333 1.00 1.72 H new ATOM 0 HE2 PHE A 32 4.963 -14.150 -4.270 1.00 1.79 H new ATOM 0 HZ PHE A 32 4.704 -15.985 -2.650 1.00 1.84 H new ATOM 507 N GLY A 33 6.550 -8.359 0.312 1.00 1.02 N ATOM 508 CA GLY A 33 7.266 -7.162 0.691 1.00 1.13 C ATOM 509 C GLY A 33 8.496 -6.944 -0.161 1.00 1.18 C ATOM 510 O GLY A 33 9.595 -6.736 0.359 1.00 1.33 O ATOM 0 H GLY A 33 5.663 -8.202 -0.166 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.605 -6.300 0.600 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.558 -7.231 1.739 1.00 1.13 H new ATOM 514 N LYS A 34 8.316 -7.020 -1.470 1.00 1.09 N ATOM 515 CA LYS A 34 9.393 -6.760 -2.408 1.00 1.16 C ATOM 516 C LYS A 34 8.969 -5.645 -3.332 1.00 1.09 C ATOM 517 O LYS A 34 8.013 -5.809 -4.087 1.00 1.06 O ATOM 518 CB LYS A 34 9.709 -7.985 -3.238 1.00 1.21 C ATOM 519 CG LYS A 34 11.175 -8.122 -3.607 1.00 1.70 C ATOM 520 CD LYS A 34 12.001 -8.598 -2.424 1.00 1.87 C ATOM 521 CE LYS A 34 11.495 -9.934 -1.900 1.00 1.99 C ATOM 522 NZ LYS A 34 11.563 -11.004 -2.930 1.00 2.39 N ATOM 0 H LYS A 34 7.427 -7.262 -1.908 1.00 1.09 H new ATOM 0 HA LYS A 34 10.285 -6.486 -1.844 1.00 1.16 H new ATOM 0 HB2 LYS A 34 9.399 -8.873 -2.688 1.00 1.21 H new ATOM 0 HB3 LYS A 34 9.117 -7.954 -4.152 1.00 1.21 H new ATOM 0 HG2 LYS A 34 11.280 -8.826 -4.433 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.555 -7.162 -3.956 1.00 1.70 H new ATOM 0 HD2 LYS A 34 13.045 -8.693 -2.721 1.00 1.87 H new ATOM 0 HD3 LYS A 34 11.963 -7.854 -1.628 1.00 1.87 H new ATOM 0 HE2 LYS A 34 12.085 -10.229 -1.033 1.00 1.99 H new ATOM 0 HE3 LYS A 34 10.465 -9.823 -1.562 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 11.338 -11.921 -2.494 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 10.877 -10.803 -3.685 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 12.521 -11.038 -3.333 1.00 2.39 H new ATOM 536 N SER A 35 9.753 -4.582 -3.317 1.00 1.24 N ATOM 537 CA SER A 35 9.368 -3.261 -3.845 1.00 1.24 C ATOM 538 C SER A 35 8.433 -3.338 -5.052 1.00 1.03 C ATOM 539 O SER A 35 8.874 -3.445 -6.203 1.00 1.11 O ATOM 540 CB SER A 35 10.617 -2.450 -4.199 1.00 1.52 C ATOM 541 OG SER A 35 10.288 -1.120 -4.573 1.00 2.05 O ATOM 0 H SER A 35 10.697 -4.601 -2.932 1.00 1.24 H new ATOM 0 HA SER A 35 8.811 -2.762 -3.052 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.294 -2.432 -3.345 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.149 -2.937 -5.016 1.00 1.52 H new ATOM 0 HG SER A 35 11.108 -0.629 -4.791 1.00 2.05 H new ATOM 547 N MET A 36 7.137 -3.297 -4.773 1.00 0.86 N ATOM 548 CA MET A 36 6.129 -3.344 -5.810 1.00 0.70 C ATOM 549 C MET A 36 5.430 -1.997 -5.914 1.00 0.69 C ATOM 550 O MET A 36 4.816 -1.517 -4.966 1.00 0.94 O ATOM 551 CB MET A 36 5.136 -4.477 -5.521 1.00 0.58 C ATOM 552 CG MET A 36 4.168 -4.758 -6.656 1.00 0.87 C ATOM 553 SD MET A 36 2.721 -3.684 -6.648 1.00 0.90 S ATOM 554 CE MET A 36 1.979 -4.143 -5.087 1.00 0.45 C ATOM 0 H MET A 36 6.762 -3.231 -3.827 1.00 0.86 H new ATOM 0 HA MET A 36 6.600 -3.550 -6.771 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.694 -5.387 -5.300 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.567 -4.227 -4.626 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.691 -4.643 -7.606 1.00 0.87 H new ATOM 0 HG3 MET A 36 3.841 -5.796 -6.596 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.899 -4.003 -5.142 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.199 -5.189 -4.873 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.386 -3.517 -4.293 1.00 0.45 H new ATOM 564 N ASN A 37 5.541 -1.387 -7.080 1.00 0.61 N ATOM 565 CA ASN A 37 5.121 -0.010 -7.260 1.00 0.63 C ATOM 566 C ASN A 37 3.875 0.042 -8.132 1.00 0.51 C ATOM 567 O ASN A 37 3.730 -0.749 -9.067 1.00 0.64 O ATOM 568 CB ASN A 37 6.246 0.828 -7.899 1.00 0.87 C ATOM 569 CG ASN A 37 7.552 0.832 -7.101 1.00 1.13 C ATOM 570 OD1 ASN A 37 8.268 1.835 -7.072 1.00 1.92 O ATOM 571 ND2 ASN A 37 7.885 -0.288 -6.475 1.00 1.15 N ATOM 0 H ASN A 37 5.920 -1.826 -7.919 1.00 0.61 H new ATOM 0 HA ASN A 37 4.894 0.411 -6.281 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.446 0.446 -8.900 1.00 0.87 H new ATOM 0 HB3 ASN A 37 5.899 1.855 -8.013 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.757 -0.338 -5.949 1.00 1.15 H new ATOM 0 HD22 ASN A 37 7.269 -1.100 -6.520 1.00 1.15 H new ATOM 578 N MET A 38 2.974 0.958 -7.820 1.00 0.50 N ATOM 579 CA MET A 38 1.754 1.115 -8.596 1.00 0.52 C ATOM 580 C MET A 38 1.448 2.586 -8.828 1.00 0.58 C ATOM 581 O MET A 38 1.267 3.346 -7.875 1.00 0.63 O ATOM 582 CB MET A 38 0.570 0.436 -7.901 1.00 0.54 C ATOM 583 CG MET A 38 -0.765 0.764 -8.550 1.00 0.74 C ATOM 584 SD MET A 38 -2.141 -0.193 -7.885 1.00 0.73 S ATOM 585 CE MET A 38 -1.656 -1.852 -8.362 1.00 0.76 C ATOM 0 H MET A 38 3.063 1.604 -7.036 1.00 0.50 H new ATOM 0 HA MET A 38 1.911 0.634 -9.561 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.719 -0.644 -7.913 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.545 0.742 -6.855 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.973 1.826 -8.418 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.693 0.585 -9.623 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.538 -2.491 -8.403 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.182 -1.824 -9.343 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.953 -2.250 -7.630 1.00 0.76 H new ATOM 595 N PRO A 39 1.404 2.998 -10.103 1.00 0.67 N ATOM 596 CA PRO A 39 1.059 4.368 -10.489 1.00 0.79 C ATOM 597 C PRO A 39 -0.442 4.641 -10.390 1.00 0.70 C ATOM 598 O PRO A 39 -1.238 3.733 -10.119 1.00 0.79 O ATOM 599 CB PRO A 39 1.514 4.437 -11.946 1.00 0.99 C ATOM 600 CG PRO A 39 1.369 3.043 -12.440 1.00 1.06 C ATOM 601 CD PRO A 39 1.710 2.157 -11.275 1.00 0.75 C ATOM 0 HA PRO A 39 1.525 5.108 -9.839 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.901 5.130 -12.522 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.545 4.782 -12.025 1.00 0.99 H new ATOM 0 HG2 PRO A 39 0.354 2.856 -12.789 1.00 1.06 H new ATOM 0 HG3 PRO A 39 2.035 2.855 -13.282 1.00 1.06 H new ATOM 0 HD2 PRO A 39 1.117 1.243 -11.279 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.758 1.857 -11.292 1.00 0.75 H new ATOM 609 N GLU A 40 -0.809 5.893 -10.617 1.00 0.75 N ATOM 610 CA GLU A 40 -2.198 6.322 -10.553 1.00 0.81 C ATOM 611 C GLU A 40 -3.043 5.676 -11.649 1.00 0.68 C ATOM 612 O GLU A 40 -2.713 5.760 -12.835 1.00 0.79 O ATOM 613 CB GLU A 40 -2.289 7.848 -10.670 1.00 1.09 C ATOM 614 CG GLU A 40 -3.715 8.373 -10.755 1.00 1.50 C ATOM 615 CD GLU A 40 -3.784 9.876 -10.926 1.00 2.02 C ATOM 616 OE1 GLU A 40 -3.393 10.379 -11.999 1.00 2.58 O ATOM 617 OE2 GLU A 40 -4.238 10.563 -9.991 1.00 2.41 O ATOM 0 H GLU A 40 -0.154 6.639 -10.850 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.592 6.002 -9.588 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -1.796 8.299 -9.809 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.740 8.169 -11.555 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -4.223 7.894 -11.592 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -4.255 8.091 -9.851 1.00 1.50 H new ATOM 624 N GLY A 41 -4.122 5.020 -11.239 1.00 0.68 N ATOM 625 CA GLY A 41 -5.121 4.574 -12.190 1.00 0.66 C ATOM 626 C GLY A 41 -5.269 3.070 -12.276 1.00 0.58 C ATOM 627 O GLY A 41 -6.097 2.576 -13.041 1.00 0.76 O ATOM 0 H GLY A 41 -4.322 4.789 -10.266 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.084 5.007 -11.919 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -4.865 4.960 -13.177 1.00 0.66 H new ATOM 631 N LYS A 42 -4.479 2.334 -11.509 1.00 0.50 N ATOM 632 CA LYS A 42 -4.584 0.881 -11.519 1.00 0.47 C ATOM 633 C LYS A 42 -5.637 0.402 -10.530 1.00 0.40 C ATOM 634 O LYS A 42 -5.733 0.901 -9.404 1.00 0.43 O ATOM 635 CB LYS A 42 -3.236 0.223 -11.229 1.00 0.58 C ATOM 636 CG LYS A 42 -2.236 0.375 -12.361 1.00 0.78 C ATOM 637 CD LYS A 42 -1.109 -0.637 -12.249 1.00 1.21 C ATOM 638 CE LYS A 42 -0.210 -0.597 -13.473 1.00 1.43 C ATOM 639 NZ LYS A 42 0.777 -1.707 -13.475 1.00 2.29 N ATOM 0 H LYS A 42 -3.769 2.710 -10.881 1.00 0.50 H new ATOM 0 HA LYS A 42 -4.895 0.583 -12.520 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -2.816 0.657 -10.322 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.392 -0.838 -11.032 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.745 0.250 -13.317 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.823 1.384 -12.350 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -0.520 -0.432 -11.355 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -1.526 -1.638 -12.133 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -0.821 -0.654 -14.374 1.00 1.43 H new ATOM 0 HE3 LYS A 42 0.317 0.357 -13.505 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 1.370 -1.643 -14.327 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 1.378 -1.639 -12.629 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 0.275 -2.618 -13.471 1.00 2.29 H new ATOM 653 N VAL A 43 -6.427 -0.567 -10.971 1.00 0.42 N ATOM 654 CA VAL A 43 -7.528 -1.100 -10.185 1.00 0.41 C ATOM 655 C VAL A 43 -7.055 -2.202 -9.246 1.00 0.39 C ATOM 656 O VAL A 43 -6.387 -3.151 -9.667 1.00 0.54 O ATOM 657 CB VAL A 43 -8.639 -1.657 -11.099 1.00 0.46 C ATOM 658 CG1 VAL A 43 -9.801 -2.189 -10.275 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.121 -0.593 -12.072 1.00 0.51 C ATOM 0 H VAL A 43 -6.321 -1.006 -11.886 1.00 0.42 H new ATOM 0 HA VAL A 43 -7.927 -0.276 -9.593 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.220 -2.483 -11.673 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.572 -2.576 -10.941 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.449 -2.989 -9.623 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.216 -1.384 -9.669 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -9.904 -1.008 -12.706 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.517 0.256 -11.515 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.288 -0.263 -12.693 1.00 0.51 H new ATOM 669 N MET A 44 -7.402 -2.061 -7.977 1.00 0.31 N ATOM 670 CA MET A 44 -7.084 -3.055 -6.958 1.00 0.31 C ATOM 671 C MET A 44 -8.366 -3.669 -6.418 1.00 0.29 C ATOM 672 O MET A 44 -9.173 -2.970 -5.813 1.00 0.40 O ATOM 673 CB MET A 44 -6.333 -2.399 -5.808 1.00 0.39 C ATOM 674 CG MET A 44 -5.051 -1.722 -6.237 1.00 0.49 C ATOM 675 SD MET A 44 -4.277 -0.808 -4.900 1.00 0.59 S ATOM 676 CE MET A 44 -5.414 0.554 -4.682 1.00 0.69 C ATOM 0 H MET A 44 -7.913 -1.253 -7.621 1.00 0.31 H new ATOM 0 HA MET A 44 -6.463 -3.830 -7.408 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.982 -1.664 -5.332 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.103 -3.154 -5.056 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.355 -2.473 -6.611 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.261 -1.043 -7.063 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.910 1.369 -4.162 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.756 0.902 -5.657 1.00 0.69 H new ATOM 0 HE3 MET A 44 -6.270 0.223 -4.094 1.00 0.69 H new ATOM 686 N GLU A 45 -8.568 -4.957 -6.634 1.00 0.32 N ATOM 687 CA GLU A 45 -9.773 -5.599 -6.141 1.00 0.29 C ATOM 688 C GLU A 45 -9.464 -6.499 -4.950 1.00 0.27 C ATOM 689 O GLU A 45 -8.651 -7.426 -5.043 1.00 0.35 O ATOM 690 CB GLU A 45 -10.471 -6.384 -7.249 1.00 0.39 C ATOM 691 CG GLU A 45 -11.824 -6.935 -6.828 1.00 0.39 C ATOM 692 CD GLU A 45 -12.667 -7.404 -7.994 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.520 -8.572 -8.396 1.00 0.73 O ATOM 694 OE2 GLU A 45 -13.469 -6.604 -8.524 1.00 0.75 O ATOM 0 H GLU A 45 -7.926 -5.569 -7.138 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.453 -4.816 -5.805 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.603 -5.737 -8.117 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.830 -7.209 -7.561 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.672 -7.767 -6.140 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.368 -6.165 -6.281 1.00 0.39 H new ATOM 701 N THR A 46 -10.112 -6.201 -3.830 1.00 0.22 N ATOM 702 CA THR A 46 -9.946 -6.972 -2.607 1.00 0.26 C ATOM 703 C THR A 46 -10.658 -8.320 -2.717 1.00 0.31 C ATOM 704 O THR A 46 -11.249 -8.640 -3.752 1.00 0.31 O ATOM 705 CB THR A 46 -10.510 -6.205 -1.390 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.943 -6.153 -1.462 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.957 -4.790 -1.337 1.00 0.33 C ATOM 0 H THR A 46 -10.764 -5.421 -3.745 1.00 0.22 H new ATOM 0 HA THR A 46 -8.878 -7.135 -2.466 1.00 0.26 H new ATOM 0 HB THR A 46 -10.207 -6.735 -0.487 1.00 0.32 H new ATOM 0 HG1 THR A 46 -12.323 -6.398 -0.593 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.369 -4.271 -0.472 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.871 -4.827 -1.255 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.234 -4.257 -2.246 1.00 0.33 H new ATOM 715 N ARG A 47 -10.629 -9.096 -1.639 1.00 0.46 N ATOM 716 CA ARG A 47 -11.283 -10.400 -1.609 1.00 0.55 C ATOM 717 C ARG A 47 -12.801 -10.255 -1.674 1.00 0.48 C ATOM 718 O ARG A 47 -13.507 -11.191 -2.039 1.00 0.53 O ATOM 719 CB ARG A 47 -10.897 -11.162 -0.341 1.00 0.82 C ATOM 720 CG ARG A 47 -9.421 -11.504 -0.250 1.00 1.00 C ATOM 721 CD ARG A 47 -8.991 -12.452 -1.358 1.00 0.98 C ATOM 722 NE ARG A 47 -7.594 -12.858 -1.209 1.00 1.56 N ATOM 723 CZ ARG A 47 -6.954 -13.663 -2.056 1.00 2.17 C ATOM 724 NH1 ARG A 47 -7.579 -14.128 -3.130 1.00 2.46 N ATOM 725 NH2 ARG A 47 -5.687 -13.998 -1.827 1.00 3.05 N ATOM 0 H ARG A 47 -10.157 -8.843 -0.771 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.948 -10.959 -2.483 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -11.175 -10.565 0.528 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -11.476 -12.084 -0.293 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.832 -10.589 -0.306 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -9.212 -11.959 0.718 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -9.630 -13.335 -1.350 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -9.128 -11.968 -2.325 1.00 0.98 H new ATOM 0 HE ARG A 47 -7.077 -12.502 -0.405 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -8.550 -13.869 -3.307 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -7.089 -14.744 -3.778 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -5.205 -13.639 -1.003 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -5.197 -14.614 -2.476 1.00 3.05 H new ATOM 739 N ASP A 48 -13.295 -9.070 -1.331 1.00 0.45 N ATOM 740 CA ASP A 48 -14.733 -8.819 -1.307 1.00 0.50 C ATOM 741 C ASP A 48 -15.221 -8.418 -2.691 1.00 0.41 C ATOM 742 O ASP A 48 -16.417 -8.231 -2.910 1.00 0.54 O ATOM 743 CB ASP A 48 -15.071 -7.685 -0.332 1.00 0.63 C ATOM 744 CG ASP A 48 -14.288 -7.749 0.959 1.00 1.33 C ATOM 745 OD1 ASP A 48 -14.732 -8.466 1.881 1.00 1.66 O ATOM 746 OD2 ASP A 48 -13.221 -7.104 1.052 1.00 2.02 O ATOM 0 H ASP A 48 -12.722 -8.269 -1.066 1.00 0.45 H new ATOM 0 HA ASP A 48 -15.224 -9.738 -0.986 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -14.878 -6.729 -0.818 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -16.136 -7.718 -0.104 1.00 0.63 H new ATOM 751 N GLY A 49 -14.288 -8.279 -3.621 1.00 0.30 N ATOM 752 CA GLY A 49 -14.623 -7.735 -4.917 1.00 0.34 C ATOM 753 C GLY A 49 -14.701 -6.225 -4.861 1.00 0.33 C ATOM 754 O GLY A 49 -15.442 -5.596 -5.614 1.00 0.46 O ATOM 0 H GLY A 49 -13.308 -8.533 -3.500 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.874 -8.038 -5.649 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.578 -8.141 -5.251 1.00 0.34 H new ATOM 758 N THR A 50 -13.933 -5.648 -3.945 1.00 0.27 N ATOM 759 CA THR A 50 -13.910 -4.210 -3.753 1.00 0.30 C ATOM 760 C THR A 50 -12.800 -3.586 -4.579 1.00 0.27 C ATOM 761 O THR A 50 -11.623 -3.867 -4.362 1.00 0.27 O ATOM 762 CB THR A 50 -13.701 -3.858 -2.268 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.650 -4.572 -1.465 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.852 -2.361 -2.027 1.00 0.41 C ATOM 0 H THR A 50 -13.313 -6.163 -3.320 1.00 0.27 H new ATOM 0 HA THR A 50 -14.872 -3.813 -4.078 1.00 0.30 H new ATOM 0 HB THR A 50 -12.687 -4.147 -1.990 1.00 0.34 H new ATOM 0 HG1 THR A 50 -14.514 -4.348 -0.521 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.699 -2.145 -0.970 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.113 -1.821 -2.618 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.853 -2.044 -2.320 1.00 0.41 H new ATOM 772 N LYS A 51 -13.184 -2.755 -5.529 1.00 0.30 N ATOM 773 CA LYS A 51 -12.236 -2.114 -6.408 1.00 0.32 C ATOM 774 C LYS A 51 -11.796 -0.770 -5.853 1.00 0.32 C ATOM 775 O LYS A 51 -12.595 0.156 -5.708 1.00 0.41 O ATOM 776 CB LYS A 51 -12.842 -1.936 -7.793 1.00 0.41 C ATOM 777 CG LYS A 51 -12.860 -3.200 -8.622 1.00 0.58 C ATOM 778 CD LYS A 51 -13.309 -2.895 -10.034 1.00 0.63 C ATOM 779 CE LYS A 51 -13.297 -4.127 -10.909 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.288 -5.141 -10.472 1.00 1.29 N ATOM 0 H LYS A 51 -14.157 -2.509 -5.709 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.357 -2.754 -6.482 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -13.863 -1.568 -7.687 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.281 -1.170 -8.328 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -11.866 -3.647 -8.638 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.531 -3.930 -8.170 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.315 -2.475 -10.012 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.656 -2.137 -10.466 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.506 -3.839 -11.939 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -12.300 -4.568 -10.897 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.628 -5.672 -11.299 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -13.841 -5.796 -9.799 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -15.090 -4.666 -10.011 1.00 1.29 H new ATOM 794 N ILE A 52 -10.521 -0.687 -5.530 1.00 0.28 N ATOM 795 CA ILE A 52 -9.915 0.526 -5.022 1.00 0.30 C ATOM 796 C ILE A 52 -8.875 1.018 -6.025 1.00 0.28 C ATOM 797 O ILE A 52 -8.064 0.234 -6.515 1.00 0.34 O ATOM 798 CB ILE A 52 -9.255 0.265 -3.650 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.287 -0.307 -2.675 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.639 1.540 -3.088 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.703 -0.760 -1.356 1.00 0.44 C ATOM 0 H ILE A 52 -9.870 -1.468 -5.614 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.683 1.288 -4.889 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.454 -0.462 -3.785 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.048 0.449 -2.483 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.789 -1.151 -3.147 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.181 1.328 -2.122 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.879 1.911 -3.776 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.415 2.295 -2.964 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.498 -1.152 -0.722 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.963 -1.540 -1.535 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.226 0.085 -0.860 1.00 0.44 H new ATOM 813 N ILE A 53 -8.916 2.298 -6.351 1.00 0.38 N ATOM 814 CA ILE A 53 -8.021 2.855 -7.358 1.00 0.40 C ATOM 815 C ILE A 53 -6.817 3.530 -6.712 1.00 0.43 C ATOM 816 O ILE A 53 -6.959 4.313 -5.769 1.00 0.56 O ATOM 817 CB ILE A 53 -8.748 3.874 -8.284 1.00 0.50 C ATOM 818 CG1 ILE A 53 -9.734 3.166 -9.225 1.00 0.61 C ATOM 819 CG2 ILE A 53 -7.748 4.692 -9.094 1.00 0.61 C ATOM 820 CD1 ILE A 53 -10.996 2.671 -8.553 1.00 0.85 C ATOM 0 H ILE A 53 -9.558 2.973 -5.935 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.680 2.017 -7.967 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.310 4.551 -7.641 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.009 3.852 -10.026 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.229 2.319 -9.690 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.284 5.395 -9.731 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.095 5.242 -8.417 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.149 4.025 -9.714 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.634 2.185 -9.291 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -10.736 1.957 -7.771 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.528 3.514 -8.112 1.00 0.85 H new ATOM 832 N MET A 54 -5.631 3.207 -7.212 1.00 0.45 N ATOM 833 CA MET A 54 -4.415 3.888 -6.790 1.00 0.56 C ATOM 834 C MET A 54 -4.396 5.269 -7.423 1.00 0.57 C ATOM 835 O MET A 54 -4.155 5.392 -8.617 1.00 0.87 O ATOM 836 CB MET A 54 -3.174 3.116 -7.243 1.00 0.68 C ATOM 837 CG MET A 54 -1.970 3.259 -6.316 1.00 0.74 C ATOM 838 SD MET A 54 -2.045 2.151 -4.890 1.00 0.72 S ATOM 839 CE MET A 54 -0.501 2.515 -4.064 1.00 0.88 C ATOM 0 H MET A 54 -5.486 2.478 -7.910 1.00 0.45 H new ATOM 0 HA MET A 54 -4.403 3.957 -5.702 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.429 2.060 -7.327 1.00 0.68 H new ATOM 0 HB3 MET A 54 -2.893 3.457 -8.239 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.059 3.057 -6.879 1.00 0.74 H new ATOM 0 HG3 MET A 54 -1.907 4.289 -5.966 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.521 2.100 -3.056 1.00 0.88 H new ATOM 0 HE2 MET A 54 0.324 2.072 -4.622 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.363 3.595 -4.009 1.00 0.88 H new ATOM 849 N LYS A 55 -4.693 6.294 -6.652 1.00 0.71 N ATOM 850 CA LYS A 55 -4.737 7.645 -7.188 1.00 0.78 C ATOM 851 C LYS A 55 -3.514 8.440 -6.762 1.00 1.43 C ATOM 852 O LYS A 55 -2.684 7.952 -5.999 1.00 2.27 O ATOM 853 CB LYS A 55 -6.006 8.359 -6.729 1.00 1.18 C ATOM 854 CG LYS A 55 -7.277 7.843 -7.379 1.00 1.66 C ATOM 855 CD LYS A 55 -8.498 8.562 -6.835 1.00 2.11 C ATOM 856 CE LYS A 55 -9.758 8.186 -7.595 1.00 2.40 C ATOM 857 NZ LYS A 55 -9.699 8.619 -9.015 1.00 2.84 N ATOM 0 H LYS A 55 -4.907 6.222 -5.657 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.741 7.574 -8.276 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -6.096 8.257 -5.648 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -5.908 9.424 -6.942 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -7.220 7.982 -8.459 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -7.372 6.772 -7.200 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -8.623 8.318 -5.780 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -8.344 9.639 -6.897 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -9.900 7.106 -7.550 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -10.623 8.642 -7.112 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -10.659 8.628 -9.415 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -9.292 9.575 -9.070 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -9.104 7.958 -9.555 1.00 2.84 H new ATOM 871 N GLY A 56 -3.418 9.671 -7.254 1.00 1.46 N ATOM 872 CA GLY A 56 -2.309 10.540 -6.902 1.00 2.18 C ATOM 873 C GLY A 56 -2.273 10.860 -5.422 1.00 2.19 C ATOM 874 O GLY A 56 -1.234 11.244 -4.888 1.00 2.50 O ATOM 0 H GLY A 56 -4.094 10.085 -7.895 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -1.372 10.064 -7.191 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -2.383 11.467 -7.470 1.00 2.18 H new ATOM 878 N ASN A 57 -3.413 10.700 -4.759 1.00 2.02 N ATOM 879 CA ASN A 57 -3.501 10.898 -3.317 1.00 2.15 C ATOM 880 C ASN A 57 -2.896 9.721 -2.564 1.00 1.68 C ATOM 881 O ASN A 57 -2.564 9.837 -1.388 1.00 1.87 O ATOM 882 CB ASN A 57 -4.959 11.097 -2.871 1.00 2.49 C ATOM 883 CG ASN A 57 -5.915 10.093 -3.490 1.00 2.39 C ATOM 884 OD1 ASN A 57 -6.491 10.353 -4.541 1.00 2.99 O ATOM 885 ND2 ASN A 57 -6.096 8.943 -2.851 1.00 2.01 N ATOM 0 H ASN A 57 -4.293 10.432 -5.200 1.00 2.02 H new ATOM 0 HA ASN A 57 -2.934 11.799 -3.081 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -5.014 11.020 -1.785 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -5.279 12.105 -3.136 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.731 8.242 -3.233 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -5.600 8.761 -1.979 1.00 2.01 H new ATOM 892 N GLU A 58 -2.725 8.600 -3.249 1.00 1.20 N ATOM 893 CA GLU A 58 -2.287 7.386 -2.594 1.00 0.96 C ATOM 894 C GLU A 58 -1.072 6.813 -3.291 1.00 1.36 C ATOM 895 O GLU A 58 -1.159 5.847 -4.052 1.00 2.18 O ATOM 896 CB GLU A 58 -3.417 6.364 -2.550 1.00 0.98 C ATOM 897 CG GLU A 58 -3.647 5.809 -1.161 1.00 1.73 C ATOM 898 CD GLU A 58 -3.973 6.899 -0.157 1.00 2.85 C ATOM 899 OE1 GLU A 58 -5.111 7.411 -0.178 1.00 3.54 O ATOM 900 OE2 GLU A 58 -3.099 7.230 0.674 1.00 3.43 O ATOM 0 H GLU A 58 -2.883 8.510 -4.253 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.007 7.630 -1.569 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -4.336 6.828 -2.908 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -3.187 5.545 -3.231 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -4.464 5.088 -1.190 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -2.757 5.270 -0.834 1.00 1.73 H new ATOM 907 N ILE A 59 0.056 7.456 -3.057 1.00 1.30 N ATOM 908 CA ILE A 59 1.322 6.974 -3.561 1.00 1.88 C ATOM 909 C ILE A 59 1.787 5.798 -2.706 1.00 2.09 C ATOM 910 O ILE A 59 1.549 5.786 -1.498 1.00 2.60 O ATOM 911 CB ILE A 59 2.384 8.101 -3.559 1.00 2.49 C ATOM 912 CG1 ILE A 59 1.966 9.228 -4.510 1.00 2.94 C ATOM 913 CG2 ILE A 59 3.761 7.566 -3.934 1.00 3.01 C ATOM 914 CD1 ILE A 59 1.779 8.787 -5.948 1.00 3.35 C ATOM 0 H ILE A 59 0.118 8.319 -2.517 1.00 1.30 H new ATOM 0 HA ILE A 59 1.192 6.645 -4.592 1.00 1.88 H new ATOM 0 HB ILE A 59 2.448 8.501 -2.547 1.00 2.49 H new ATOM 0 HG12 ILE A 59 1.034 9.665 -4.151 1.00 2.94 H new ATOM 0 HG13 ILE A 59 2.720 10.015 -4.478 1.00 2.94 H new ATOM 0 HG21 ILE A 59 4.484 8.382 -3.923 1.00 3.01 H new ATOM 0 HG22 ILE A 59 4.063 6.804 -3.216 1.00 3.01 H new ATOM 0 HG23 ILE A 59 3.722 7.129 -4.932 1.00 3.01 H new ATOM 0 HD11 ILE A 59 1.484 9.643 -6.555 1.00 3.35 H new ATOM 0 HD12 ILE A 59 2.715 8.378 -6.328 1.00 3.35 H new ATOM 0 HD13 ILE A 59 1.003 8.023 -5.996 1.00 3.35 H new ATOM 926 N PHE A 60 2.443 4.820 -3.336 1.00 2.28 N ATOM 927 CA PHE A 60 2.805 3.565 -2.672 1.00 2.66 C ATOM 928 C PHE A 60 3.486 3.802 -1.319 1.00 1.77 C ATOM 929 O PHE A 60 3.094 3.201 -0.324 1.00 2.14 O ATOM 930 CB PHE A 60 3.692 2.694 -3.586 1.00 3.63 C ATOM 931 CG PHE A 60 5.081 3.230 -3.823 1.00 3.96 C ATOM 932 CD1 PHE A 60 5.303 4.277 -4.704 1.00 4.13 C ATOM 933 CD2 PHE A 60 6.165 2.685 -3.151 1.00 4.39 C ATOM 934 CE1 PHE A 60 6.578 4.769 -4.910 1.00 4.56 C ATOM 935 CE2 PHE A 60 7.442 3.170 -3.355 1.00 4.85 C ATOM 936 CZ PHE A 60 7.650 4.215 -4.234 1.00 4.87 C ATOM 0 H PHE A 60 2.736 4.874 -4.312 1.00 2.28 H new ATOM 0 HA PHE A 60 1.877 3.028 -2.476 1.00 2.66 H new ATOM 0 HB2 PHE A 60 3.772 1.699 -3.148 1.00 3.63 H new ATOM 0 HB3 PHE A 60 3.194 2.579 -4.549 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.470 4.713 -5.235 1.00 4.13 H new ATOM 0 HD2 PHE A 60 6.008 1.871 -2.459 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.737 5.586 -5.599 1.00 4.56 H new ATOM 0 HE2 PHE A 60 8.277 2.733 -2.828 1.00 4.85 H new ATOM 0 HZ PHE A 60 8.647 4.598 -4.393 1.00 4.87 H new ATOM 946 N ARG A 61 4.479 4.702 -1.298 1.00 1.34 N ATOM 947 CA ARG A 61 5.257 5.013 -0.090 1.00 1.41 C ATOM 948 C ARG A 61 5.881 3.753 0.519 1.00 1.27 C ATOM 949 O ARG A 61 7.044 3.442 0.248 1.00 1.80 O ATOM 950 CB ARG A 61 4.398 5.743 0.949 1.00 2.01 C ATOM 951 CG ARG A 61 3.955 7.131 0.510 1.00 2.97 C ATOM 952 CD ARG A 61 5.141 8.063 0.301 1.00 3.85 C ATOM 953 NE ARG A 61 4.723 9.380 -0.184 1.00 4.38 N ATOM 954 CZ ARG A 61 5.561 10.311 -0.644 1.00 5.08 C ATOM 955 NH1 ARG A 61 6.871 10.105 -0.630 1.00 5.37 N ATOM 956 NH2 ARG A 61 5.083 11.455 -1.108 1.00 5.75 N ATOM 0 H ARG A 61 4.766 5.235 -2.119 1.00 1.34 H new ATOM 0 HA ARG A 61 6.068 5.676 -0.391 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.515 5.141 1.165 1.00 2.01 H new ATOM 0 HB3 ARG A 61 4.961 5.828 1.878 1.00 2.01 H new ATOM 0 HG2 ARG A 61 3.385 7.055 -0.416 1.00 2.97 H new ATOM 0 HG3 ARG A 61 3.288 7.554 1.261 1.00 2.97 H new ATOM 0 HD2 ARG A 61 5.683 8.177 1.240 1.00 3.85 H new ATOM 0 HD3 ARG A 61 5.832 7.616 -0.413 1.00 3.85 H new ATOM 0 HE ARG A 61 3.727 9.600 -0.169 1.00 4.38 H new ATOM 0 HH11 ARG A 61 7.246 9.229 -0.266 1.00 5.37 H new ATOM 0 HH12 ARG A 61 7.504 10.822 -0.984 1.00 5.37 H new ATOM 0 HH21 ARG A 61 4.077 11.623 -1.113 1.00 5.75 H new ATOM 0 HH22 ARG A 61 5.721 12.169 -1.460 1.00 5.75 H new ATOM 970 N LEU A 62 5.097 3.057 1.341 1.00 1.17 N ATOM 971 CA LEU A 62 5.474 1.792 1.958 1.00 1.24 C ATOM 972 C LEU A 62 6.538 2.040 3.018 1.00 1.69 C ATOM 973 O LEU A 62 6.247 2.066 4.212 1.00 2.20 O ATOM 974 CB LEU A 62 5.941 0.799 0.875 1.00 1.13 C ATOM 975 CG LEU A 62 5.639 -0.685 1.130 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.677 -1.311 2.039 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.250 -0.857 1.726 1.00 1.34 C ATOM 0 H LEU A 62 4.161 3.367 1.601 1.00 1.17 H new ATOM 0 HA LEU A 62 4.614 1.344 2.455 1.00 1.24 H new ATOM 0 HB2 LEU A 62 5.479 1.084 -0.071 1.00 1.13 H new ATOM 0 HB3 LEU A 62 7.018 0.912 0.751 1.00 1.13 H new ATOM 0 HG LEU A 62 5.675 -1.197 0.169 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.434 -2.361 2.199 1.00 1.43 H new ATOM 0 HD12 LEU A 62 7.661 -1.233 1.576 1.00 1.43 H new ATOM 0 HD13 LEU A 62 6.684 -0.790 2.996 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.057 -1.916 1.899 1.00 1.34 H new ATOM 0 HD22 LEU A 62 4.191 -0.318 2.672 1.00 1.34 H new ATOM 0 HD23 LEU A 62 3.506 -0.460 1.035 1.00 1.34 H new