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= -0.0268 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.0747 K(o=0.048,f=-5.5!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.605 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -176:sc= -0.0247 (180deg=-0.059) USER MOD Single : A 1 MET N :NH3+ -175:sc= 2.4 (180deg=2.17) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= 1.17 (180deg=0.701) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 1.28 (180deg=1.16) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.238 F(o=-1.1,f=-0.24) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.886 K(o=-0.89,f=-4.5!) USER MOD Single : A 41 GLN : amide:sc= -3.15! C(o=-3.2!,f=-4.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.615 K(o=0.62,f=-4.7!) USER MOD Single : A 55 THR OG1 : rot -69:sc= 0.711 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.439 USER MOD Single : A 60 ASN : amide:sc= 0.0073 X(o=0.0073,f=-0.036) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 159:sc= 1.07 (180deg=0.852) USER MOD Single : A 65 SER OG : rot 170:sc= -0.0211 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.154 X(o=-0.15,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.343 4.385 -5.433 1.00 9.67 N ATOM 2 CA MET A 1 -12.341 4.754 -3.999 1.00 10.38 C ATOM 3 C MET A 1 -10.950 5.168 -3.663 1.00 9.62 C ATOM 4 O MET A 1 -9.981 4.644 -4.210 1.00 9.62 O ATOM 5 CB MET A 1 -12.789 3.562 -3.137 1.00 13.77 C ATOM 6 CG MET A 1 -11.835 2.372 -3.019 1.00 16.29 C ATOM 7 SD MET A 1 -12.442 0.969 -2.034 1.00 17.17 S ATOM 8 CE MET A 1 -10.901 0.009 -2.078 1.00 16.11 C ATOM 0 H1 MET A 1 -13.315 4.169 -5.735 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.974 5.178 -5.996 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.742 3.549 -5.577 1.00 9.67 H new ATOM 0 HA MET A 1 -13.039 5.567 -3.800 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.990 3.932 -2.132 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.735 3.196 -3.537 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.604 2.015 -4.022 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.900 2.722 -2.582 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.056 -0.951 -1.585 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.606 -0.158 -3.114 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.115 0.559 -1.561 1.00 16.11 H new ATOM 20 N GLN A 2 -10.803 6.211 -2.826 1.00 9.27 N ATOM 21 CA GLN A 2 -9.491 6.675 -2.498 1.00 9.07 C ATOM 22 C GLN A 2 -9.007 5.788 -1.403 1.00 8.72 C ATOM 23 O GLN A 2 -9.812 5.265 -0.634 1.00 8.22 O ATOM 24 CB GLN A 2 -9.407 8.182 -2.203 1.00 14.46 C ATOM 25 CG GLN A 2 -10.151 8.665 -0.956 1.00 17.01 C ATOM 26 CD GLN A 2 -10.014 10.172 -0.801 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.404 10.848 -1.628 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.815 10.721 0.152 1.00 19.49 N ATOM 0 H GLN A 2 -11.569 6.721 -2.387 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.827 6.601 -3.359 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -8.356 8.454 -2.103 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.796 8.723 -3.066 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -11.205 8.396 -1.028 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.754 8.165 -0.072 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.302 10.120 0.817 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.929 11.733 0.201 1.00 19.49 H new ATOM 37 N ILE A 3 -7.676 5.616 -1.326 1.00 5.87 N ATOM 38 CA ILE A 3 -6.972 4.989 -0.251 1.00 5.07 C ATOM 39 C ILE A 3 -5.792 5.830 0.099 1.00 4.01 C ATOM 40 O ILE A 3 -5.306 6.690 -0.633 1.00 4.61 O ATOM 41 CB ILE A 3 -6.521 3.568 -0.412 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.732 3.365 -1.716 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.720 2.614 -0.272 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.283 1.919 -1.922 1.00 10.83 C ATOM 0 H ILE A 3 -7.050 5.937 -2.065 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.726 4.920 0.533 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.822 3.327 0.389 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.350 3.672 -2.560 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.857 4.014 -1.710 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.382 1.585 -0.391 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.170 2.737 0.713 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.459 2.844 -1.039 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.731 1.839 -2.859 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.640 1.616 -1.095 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.157 1.268 -1.959 1.00 10.83 H new ATOM 56 N PHE A 4 -5.158 5.543 1.250 1.00 4.55 N ATOM 57 CA PHE A 4 -3.985 6.243 1.674 1.00 4.68 C ATOM 58 C PHE A 4 -2.860 5.282 1.845 1.00 5.30 C ATOM 59 O PHE A 4 -2.907 4.257 2.524 1.00 5.58 O ATOM 60 CB PHE A 4 -4.279 6.895 3.035 1.00 4.83 C ATOM 61 CG PHE A 4 -5.352 7.920 2.899 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.334 8.916 1.951 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.388 7.848 3.800 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.374 9.811 1.860 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.469 8.665 3.573 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.494 9.682 2.647 1.00 8.90 C ATOM 0 H PHE A 4 -5.464 4.815 1.896 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.715 6.993 0.931 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.584 6.133 3.752 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.373 7.357 3.427 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.497 8.996 1.273 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.354 7.180 4.648 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.310 10.629 1.158 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -8.359 8.498 4.161 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.344 10.341 2.544 1.00 8.90 H new ATOM 76 N VAL A 5 -1.654 5.515 1.298 1.00 4.44 N ATOM 77 CA VAL A 5 -0.488 4.836 1.772 1.00 3.87 C ATOM 78 C VAL A 5 0.337 5.872 2.454 1.00 4.93 C ATOM 79 O VAL A 5 0.562 6.979 1.967 1.00 6.84 O ATOM 80 CB VAL A 5 0.234 4.266 0.587 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.656 3.895 1.042 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.444 3.066 -0.096 1.00 9.13 C ATOM 0 H VAL A 5 -1.486 6.169 0.533 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.715 4.020 2.458 1.00 3.87 H new ATOM 0 HB VAL A 5 0.231 5.037 -0.184 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.209 3.476 0.201 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.167 4.787 1.404 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.601 3.158 1.843 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.164 2.736 -0.939 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.546 2.250 0.619 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.431 3.361 -0.454 1.00 9.13 H new ATOM 92 N LYS A 6 0.694 5.651 3.732 1.00 6.04 N ATOM 93 CA LYS A 6 1.471 6.548 4.530 1.00 6.12 C ATOM 94 C LYS A 6 2.861 6.105 4.835 1.00 6.57 C ATOM 95 O LYS A 6 3.159 5.053 5.399 1.00 5.76 O ATOM 96 CB LYS A 6 0.534 6.867 5.707 1.00 7.45 C ATOM 97 CG LYS A 6 1.041 8.006 6.593 1.00 11.12 C ATOM 98 CD LYS A 6 0.016 8.335 7.681 1.00 14.54 C ATOM 99 CE LYS A 6 0.354 9.691 8.303 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.679 9.938 9.333 1.00 20.55 N ATOM 0 H LYS A 6 0.427 4.804 4.234 1.00 6.04 H new ATOM 0 HA LYS A 6 1.751 7.461 4.005 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.450 7.129 5.318 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.408 5.971 6.315 1.00 7.45 H new ATOM 0 HG2 LYS A 6 1.989 7.724 7.051 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.232 8.890 5.985 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.988 8.357 7.256 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.021 7.560 8.447 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.350 9.680 8.745 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.349 10.478 7.549 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.499 10.853 9.793 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.618 9.954 8.886 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.647 9.181 10.045 1.00 20.55 H new ATOM 114 N THR A 7 3.768 7.081 4.650 1.00 7.41 N ATOM 115 CA THR A 7 5.170 6.943 4.891 1.00 7.48 C ATOM 116 C THR A 7 5.447 6.860 6.353 1.00 8.75 C ATOM 117 O THR A 7 4.628 7.031 7.254 1.00 8.58 O ATOM 118 CB THR A 7 6.033 7.968 4.215 1.00 9.61 C ATOM 119 OG1 THR A 7 5.783 9.285 4.683 1.00 11.78 O ATOM 120 CG2 THR A 7 5.650 7.985 2.726 1.00 9.17 C ATOM 0 H THR A 7 3.511 8.010 4.317 1.00 7.41 H new ATOM 0 HA THR A 7 5.456 6.002 4.421 1.00 7.48 H new ATOM 0 HB THR A 7 7.072 7.702 4.411 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.369 9.915 4.215 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.259 8.721 2.202 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.822 6.999 2.295 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.597 8.247 2.624 1.00 9.17 H new ATOM 128 N LEU A 8 6.727 6.521 6.590 1.00 9.84 N ATOM 129 CA LEU A 8 7.198 6.437 7.938 1.00 14.15 C ATOM 130 C LEU A 8 7.498 7.747 8.582 1.00 17.37 C ATOM 131 O LEU A 8 7.208 7.887 9.769 1.00 17.01 O ATOM 132 CB LEU A 8 8.506 5.631 7.862 1.00 16.63 C ATOM 133 CG LEU A 8 9.154 5.253 9.205 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.252 4.449 10.157 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.368 4.402 8.796 1.00 19.31 C ATOM 0 H LEU A 8 7.419 6.310 5.871 1.00 9.84 H new ATOM 0 HA LEU A 8 6.413 5.987 8.546 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.311 4.714 7.307 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.229 6.206 7.283 1.00 16.63 H new ATOM 0 HG LEU A 8 9.391 6.155 9.770 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.796 4.230 11.076 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.361 5.031 10.393 1.00 18.59 H new ATOM 0 HD13 LEU A 8 7.958 3.515 9.678 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.903 4.079 9.689 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.029 3.528 8.240 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.033 4.995 8.169 1.00 19.31 H new ATOM 147 N THR A 9 7.909 8.815 7.876 1.00 18.33 N ATOM 148 CA THR A 9 7.924 10.156 8.374 1.00 19.24 C ATOM 149 C THR A 9 6.575 10.621 8.804 1.00 19.48 C ATOM 150 O THR A 9 6.372 11.096 9.920 1.00 23.14 O ATOM 151 CB THR A 9 8.538 11.198 7.487 1.00 18.97 C ATOM 152 OG1 THR A 9 8.182 11.216 6.112 1.00 20.24 O ATOM 153 CG2 THR A 9 10.068 11.069 7.404 1.00 19.70 C ATOM 0 H THR A 9 8.246 8.741 6.916 1.00 18.33 H new ATOM 0 HA THR A 9 8.591 10.065 9.231 1.00 19.24 H new ATOM 0 HB THR A 9 8.150 12.086 7.986 1.00 18.97 H new ATOM 0 HG1 THR A 9 8.656 11.946 5.661 1.00 20.24 H new ATOM 0 HG21 THR A 9 10.464 11.846 6.750 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.497 11.180 8.400 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.329 10.090 7.003 1.00 19.70 H new ATOM 161 N GLY A 10 5.612 10.547 7.867 1.00 19.43 N ATOM 162 CA GLY A 10 4.193 10.598 8.037 1.00 18.74 C ATOM 163 C GLY A 10 3.491 11.399 6.995 1.00 17.62 C ATOM 164 O GLY A 10 2.478 11.984 7.373 1.00 19.74 O ATOM 0 H GLY A 10 5.859 10.440 6.883 1.00 19.43 H new ATOM 0 HA2 GLY A 10 3.799 9.582 8.028 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.969 11.018 9.017 1.00 18.74 H new ATOM 168 N LYS A 11 3.950 11.314 5.733 1.00 13.56 N ATOM 169 CA LYS A 11 3.435 12.002 4.591 1.00 11.91 C ATOM 170 C LYS A 11 2.439 11.089 3.963 1.00 10.18 C ATOM 171 O LYS A 11 2.794 9.930 3.758 1.00 9.10 O ATOM 172 CB LYS A 11 4.538 12.340 3.575 1.00 13.43 C ATOM 173 CG LYS A 11 4.051 13.089 2.333 1.00 16.69 C ATOM 174 CD LYS A 11 5.036 13.284 1.179 1.00 17.92 C ATOM 175 CE LYS A 11 5.310 12.019 0.363 1.00 20.81 C ATOM 176 NZ LYS A 11 6.297 12.289 -0.707 1.00 21.93 N ATOM 0 H LYS A 11 4.743 10.718 5.495 1.00 13.56 H new ATOM 0 HA LYS A 11 2.991 12.949 4.898 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.299 12.942 4.071 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.020 11.414 3.260 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.181 12.560 1.944 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.709 14.074 2.650 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.649 14.055 0.513 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.979 13.654 1.581 1.00 17.92 H new ATOM 0 HE2 LYS A 11 5.683 11.232 1.018 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.381 11.655 -0.076 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.072 11.710 -1.541 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.263 13.296 -0.965 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 7.251 12.051 -0.368 1.00 21.93 H new ATOM 190 N THR A 12 1.224 11.547 3.612 1.00 9.63 N ATOM 191 CA THR A 12 0.212 10.681 3.091 1.00 9.85 C ATOM 192 C THR A 12 0.049 10.889 1.625 1.00 11.66 C ATOM 193 O THR A 12 -0.129 11.978 1.082 1.00 12.33 O ATOM 194 CB THR A 12 -1.135 10.891 3.715 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.049 10.832 5.132 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.093 9.737 3.376 1.00 9.63 C ATOM 0 H THR A 12 0.941 12.524 3.690 1.00 9.63 H new ATOM 0 HA THR A 12 0.554 9.672 3.323 1.00 9.85 H new ATOM 0 HB THR A 12 -1.482 11.855 3.342 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.938 10.973 5.520 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.061 9.919 3.843 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.218 9.673 2.295 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.680 8.800 3.749 1.00 9.63 H new ATOM 204 N ILE A 13 0.157 9.729 0.952 1.00 10.42 N ATOM 205 CA ILE A 13 -0.066 9.633 -0.457 1.00 11.84 C ATOM 206 C ILE A 13 -1.472 9.168 -0.617 1.00 10.55 C ATOM 207 O ILE A 13 -1.823 8.026 -0.324 1.00 11.92 O ATOM 208 CB ILE A 13 0.856 8.644 -1.107 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.276 9.234 -1.117 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.569 8.453 -2.606 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.252 8.171 -0.612 1.00 16.46 C ATOM 0 H ILE A 13 0.403 8.843 1.394 1.00 10.42 H new ATOM 0 HA ILE A 13 0.119 10.597 -0.931 1.00 11.84 H new ATOM 0 HB ILE A 13 0.732 7.714 -0.552 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.548 9.548 -2.125 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.322 10.120 -0.484 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.268 7.726 -3.021 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.451 8.092 -2.738 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.686 9.405 -3.123 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.264 8.576 -0.614 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.980 7.879 0.402 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.209 7.299 -1.264 1.00 16.46 H new ATOM 223 N THR A 14 -2.320 9.981 -1.273 1.00 9.39 N ATOM 224 CA THR A 14 -3.597 9.529 -1.731 1.00 9.63 C ATOM 225 C THR A 14 -3.582 8.802 -3.032 1.00 11.20 C ATOM 226 O THR A 14 -2.959 9.241 -3.997 1.00 11.63 O ATOM 227 CB THR A 14 -4.563 10.658 -1.942 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.653 11.446 -0.764 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.007 10.176 -2.163 1.00 11.66 C ATOM 0 H THR A 14 -2.119 10.958 -1.487 1.00 9.39 H new ATOM 0 HA THR A 14 -3.898 8.856 -0.928 1.00 9.63 H new ATOM 0 HB THR A 14 -4.186 11.196 -2.812 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.284 12.182 -0.910 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.659 11.037 -2.310 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.046 9.536 -3.045 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.340 9.613 -1.291 1.00 11.66 H new ATOM 237 N LEU A 15 -4.199 7.608 -3.068 1.00 8.29 N ATOM 238 CA LEU A 15 -4.269 6.790 -4.239 1.00 9.03 C ATOM 239 C LEU A 15 -5.707 6.524 -4.520 1.00 8.59 C ATOM 240 O LEU A 15 -6.478 6.383 -3.573 1.00 7.79 O ATOM 241 CB LEU A 15 -3.488 5.471 -4.117 1.00 11.08 C ATOM 242 CG LEU A 15 -1.981 5.665 -3.881 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.348 4.338 -3.429 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.265 6.333 -5.067 1.00 15.88 C ATOM 0 H LEU A 15 -4.664 7.199 -2.257 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.796 7.328 -5.060 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.903 4.888 -3.295 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.632 4.888 -5.027 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.848 6.379 -3.068 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.280 4.482 -3.263 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.818 4.008 -2.502 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.497 3.582 -4.200 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.205 6.441 -4.838 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.382 5.715 -5.958 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.700 7.316 -5.247 1.00 15.88 H new ATOM 256 N GLU A 16 -6.105 6.358 -5.795 1.00 11.04 N ATOM 257 CA GLU A 16 -7.420 6.054 -6.266 1.00 11.50 C ATOM 258 C GLU A 16 -7.324 4.746 -6.973 1.00 10.13 C ATOM 259 O GLU A 16 -6.678 4.664 -8.016 1.00 9.83 O ATOM 260 CB GLU A 16 -7.884 7.058 -7.335 1.00 17.22 C ATOM 261 CG GLU A 16 -9.174 6.820 -8.123 1.00 23.33 C ATOM 262 CD GLU A 16 -10.336 6.850 -7.140 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.565 7.841 -6.396 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.172 5.908 -7.160 1.00 28.90 O ATOM 0 H GLU A 16 -5.442 6.445 -6.565 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.107 6.067 -5.420 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.982 8.026 -6.844 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -7.077 7.149 -8.062 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.301 7.587 -8.887 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.135 5.860 -8.638 1.00 23.33 H new ATOM 271 N VAL A 17 -8.049 3.766 -6.404 1.00 8.99 N ATOM 272 CA VAL A 17 -8.080 2.411 -6.860 1.00 8.85 C ATOM 273 C VAL A 17 -9.489 1.949 -6.714 1.00 8.04 C ATOM 274 O VAL A 17 -10.344 2.680 -6.216 1.00 8.99 O ATOM 275 CB VAL A 17 -7.093 1.406 -6.344 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.670 1.865 -6.706 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.170 1.347 -4.809 1.00 10.54 C ATOM 0 H VAL A 17 -8.641 3.926 -5.589 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.721 2.455 -7.888 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.320 0.434 -6.782 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.948 1.139 -6.334 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.578 1.946 -7.789 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.475 2.837 -6.252 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.452 0.616 -4.437 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.937 2.328 -4.395 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.175 1.055 -4.506 1.00 10.54 H new ATOM 287 N GLU A 18 -9.835 0.694 -7.051 1.00 7.29 N ATOM 288 CA GLU A 18 -11.091 0.053 -6.813 1.00 7.08 C ATOM 289 C GLU A 18 -10.867 -1.109 -5.908 1.00 6.45 C ATOM 290 O GLU A 18 -9.745 -1.610 -5.865 1.00 5.28 O ATOM 291 CB GLU A 18 -11.599 -0.487 -8.161 1.00 10.28 C ATOM 292 CG GLU A 18 -12.107 0.628 -9.076 1.00 12.65 C ATOM 293 CD GLU A 18 -13.355 1.282 -8.500 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.371 0.549 -8.368 1.00 18.17 O ATOM 295 OE2 GLU A 18 -13.513 2.524 -8.359 1.00 14.33 O ATOM 0 H GLU A 18 -9.179 0.077 -7.530 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.803 0.749 -6.369 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.794 -1.026 -8.661 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.401 -1.203 -7.984 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.327 1.378 -9.208 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.328 0.221 -10.063 1.00 12.65 H new ATOM 302 N PRO A 19 -11.761 -1.679 -5.156 1.00 7.24 N ATOM 303 CA PRO A 19 -11.421 -2.812 -4.345 1.00 7.07 C ATOM 304 C PRO A 19 -11.007 -4.066 -5.033 1.00 6.65 C ATOM 305 O PRO A 19 -10.644 -5.025 -4.353 1.00 6.37 O ATOM 306 CB PRO A 19 -12.662 -2.938 -3.464 1.00 7.61 C ATOM 307 CG PRO A 19 -13.812 -2.593 -4.425 1.00 8.16 C ATOM 308 CD PRO A 19 -13.182 -1.369 -5.108 1.00 7.49 C ATOM 0 HA PRO A 19 -10.490 -2.650 -3.801 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.766 -3.944 -3.056 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.626 -2.253 -2.617 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.035 -3.399 -5.124 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.740 -2.356 -3.905 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.590 -1.216 -6.107 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.372 -0.456 -4.543 1.00 7.49 H new ATOM 316 N SER A 20 -11.164 -4.086 -6.369 1.00 6.80 N ATOM 317 CA SER A 20 -10.871 -5.191 -7.228 1.00 6.28 C ATOM 318 C SER A 20 -9.468 -5.213 -7.729 1.00 8.45 C ATOM 319 O SER A 20 -9.082 -6.152 -8.423 1.00 7.26 O ATOM 320 CB SER A 20 -11.864 -5.210 -8.403 1.00 8.57 C ATOM 321 OG SER A 20 -13.079 -5.632 -7.800 1.00 11.13 O ATOM 0 H SER A 20 -11.518 -3.278 -6.881 1.00 6.80 H new ATOM 0 HA SER A 20 -10.981 -6.092 -6.625 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.963 -4.226 -8.861 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.545 -5.896 -9.188 1.00 8.57 H new ATOM 0 HG SER A 20 -13.784 -5.674 -8.479 1.00 11.13 H new ATOM 327 N ASP A 21 -8.647 -4.208 -7.375 1.00 7.50 N ATOM 328 CA ASP A 21 -7.271 -4.198 -7.763 1.00 7.70 C ATOM 329 C ASP A 21 -6.469 -4.900 -6.722 1.00 7.08 C ATOM 330 O ASP A 21 -6.933 -5.196 -5.622 1.00 8.11 O ATOM 331 CB ASP A 21 -6.717 -2.770 -7.897 1.00 11.00 C ATOM 332 CG ASP A 21 -7.494 -1.900 -8.874 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.545 -2.208 -10.095 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.010 -0.856 -8.394 1.00 18.03 O ATOM 0 H ASP A 21 -8.936 -3.402 -6.820 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.201 -4.692 -8.732 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.724 -2.294 -6.916 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.677 -2.822 -8.219 1.00 11.00 H new ATOM 339 N THR A 22 -5.233 -5.223 -7.144 1.00 5.37 N ATOM 340 CA THR A 22 -4.208 -5.903 -6.416 1.00 6.01 C ATOM 341 C THR A 22 -3.324 -5.019 -5.606 1.00 8.01 C ATOM 342 O THR A 22 -3.265 -3.821 -5.880 1.00 8.11 O ATOM 343 CB THR A 22 -3.389 -6.797 -7.299 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.885 -6.200 -8.486 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.283 -7.982 -7.700 1.00 9.65 C ATOM 0 H THR A 22 -4.925 -4.983 -8.086 1.00 5.37 H new ATOM 0 HA THR A 22 -4.755 -6.515 -5.699 1.00 6.01 H new ATOM 0 HB THR A 22 -2.508 -7.077 -6.721 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.366 -6.861 -8.990 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.723 -8.659 -8.345 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.603 -8.516 -6.805 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.158 -7.613 -8.234 1.00 9.65 H new ATOM 353 N ILE A 23 -2.521 -5.643 -4.726 1.00 8.32 N ATOM 354 CA ILE A 23 -1.504 -4.971 -3.978 1.00 9.92 C ATOM 355 C ILE A 23 -0.279 -4.610 -4.746 1.00 10.01 C ATOM 356 O ILE A 23 0.328 -3.550 -4.595 1.00 8.71 O ATOM 357 CB ILE A 23 -1.120 -5.737 -2.747 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.390 -5.940 -1.904 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.011 -5.097 -1.924 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.005 -4.744 -1.179 1.00 12.30 C ATOM 0 H ILE A 23 -2.580 -6.642 -4.529 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.973 -4.027 -3.700 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.703 -6.693 -3.063 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.156 -6.355 -2.560 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.167 -6.699 -1.154 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.223 -5.717 -1.053 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.907 -5.016 -2.539 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.295 -4.104 -1.596 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.892 -5.066 -0.634 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.279 -4.331 -0.479 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.283 -3.981 -1.906 1.00 12.30 H new ATOM 372 N GLU A 24 0.054 -5.338 -5.827 1.00 9.54 N ATOM 373 CA GLU A 24 0.968 -5.147 -6.910 1.00 11.81 C ATOM 374 C GLU A 24 0.528 -3.926 -7.641 1.00 11.14 C ATOM 375 O GLU A 24 1.433 -3.112 -7.814 1.00 10.62 O ATOM 376 CB GLU A 24 0.950 -6.407 -7.792 1.00 19.24 C ATOM 377 CG GLU A 24 1.927 -6.347 -8.967 1.00 27.76 C ATOM 378 CD GLU A 24 1.819 -7.624 -9.788 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.810 -7.765 -10.530 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.749 -8.464 -9.652 1.00 36.51 O ATOM 0 H GLU A 24 -0.417 -6.234 -5.955 1.00 9.54 H new ATOM 0 HA GLU A 24 1.996 -5.003 -6.577 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.188 -7.274 -7.176 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.059 -6.556 -8.177 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.707 -5.481 -9.592 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.946 -6.224 -8.600 1.00 27.76 H new ATOM 387 N ASN A 25 -0.767 -3.689 -7.920 1.00 9.43 N ATOM 388 CA ASN A 25 -1.196 -2.421 -8.423 1.00 10.96 C ATOM 389 C ASN A 25 -1.053 -1.232 -7.537 1.00 9.68 C ATOM 390 O ASN A 25 -0.742 -0.146 -8.023 1.00 9.33 O ATOM 391 CB ASN A 25 -2.668 -2.384 -8.866 1.00 16.78 C ATOM 392 CG ASN A 25 -3.122 -3.472 -9.828 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.233 -3.999 -9.798 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.231 -3.920 -10.753 1.00 24.70 N ATOM 0 H ASN A 25 -1.514 -4.373 -7.798 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.491 -2.340 -9.250 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.293 -2.437 -7.974 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -2.858 -1.417 -9.332 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.494 -4.670 -11.393 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.300 -3.506 -10.807 1.00 24.70 H new ATOM 401 N VAL A 26 -1.207 -1.370 -6.208 1.00 6.52 N ATOM 402 CA VAL A 26 -0.921 -0.345 -5.253 1.00 5.53 C ATOM 403 C VAL A 26 0.509 0.070 -5.309 1.00 4.42 C ATOM 404 O VAL A 26 0.817 1.253 -5.452 1.00 3.40 O ATOM 405 CB VAL A 26 -1.147 -0.768 -3.832 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.079 0.404 -2.838 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.587 -1.289 -3.689 1.00 8.12 C ATOM 0 H VAL A 26 -1.545 -2.232 -5.781 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.603 0.461 -5.524 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.373 -1.504 -3.615 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.250 0.034 -1.827 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.095 0.870 -2.892 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.843 1.139 -3.090 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.761 -1.599 -2.659 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.288 -0.497 -3.953 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.734 -2.140 -4.354 1.00 8.12 H new ATOM 417 N LYS A 27 1.496 -0.840 -5.390 1.00 2.64 N ATOM 418 CA LYS A 27 2.893 -0.536 -5.360 1.00 4.14 C ATOM 419 C LYS A 27 3.352 0.045 -6.654 1.00 5.58 C ATOM 420 O LYS A 27 4.086 1.019 -6.807 1.00 4.11 O ATOM 421 CB LYS A 27 3.732 -1.783 -5.036 1.00 3.97 C ATOM 422 CG LYS A 27 3.516 -2.472 -3.687 1.00 7.45 C ATOM 423 CD LYS A 27 4.471 -3.658 -3.540 1.00 9.02 C ATOM 424 CE LYS A 27 4.311 -4.439 -2.234 1.00 12.90 C ATOM 425 NZ LYS A 27 5.123 -5.674 -2.320 1.00 15.47 N ATOM 0 H LYS A 27 1.310 -1.839 -5.481 1.00 2.64 H new ATOM 0 HA LYS A 27 3.037 0.202 -4.571 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.549 -2.519 -5.819 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.783 -1.503 -5.102 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.680 -1.761 -2.877 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.484 -2.814 -3.606 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.318 -4.339 -4.377 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.496 -3.294 -3.609 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.634 -3.832 -1.388 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.263 -4.686 -2.067 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.985 -6.241 -1.459 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.828 -6.227 -3.150 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.128 -5.423 -2.411 1.00 15.47 H new ATOM 439 N ALA A 28 2.802 -0.540 -7.733 1.00 6.61 N ATOM 440 CA ALA A 28 3.076 0.066 -9.000 1.00 7.74 C ATOM 441 C ALA A 28 2.470 1.404 -9.248 1.00 9.17 C ATOM 442 O ALA A 28 3.043 2.148 -10.042 1.00 11.45 O ATOM 443 CB ALA A 28 2.518 -0.923 -10.037 1.00 7.68 C ATOM 0 H ALA A 28 2.210 -1.371 -7.738 1.00 6.61 H new ATOM 0 HA ALA A 28 4.149 0.254 -9.050 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.688 -0.533 -11.040 1.00 7.68 H new ATOM 0 HB2 ALA A 28 3.022 -1.884 -9.931 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.448 -1.055 -9.875 1.00 7.68 H new ATOM 449 N LYS A 29 1.376 1.884 -8.630 1.00 8.96 N ATOM 450 CA LYS A 29 0.825 3.204 -8.636 1.00 7.90 C ATOM 451 C LYS A 29 1.817 4.111 -7.994 1.00 6.92 C ATOM 452 O LYS A 29 2.076 5.183 -8.540 1.00 6.87 O ATOM 453 CB LYS A 29 -0.486 3.307 -7.838 1.00 10.28 C ATOM 454 CG LYS A 29 -1.519 4.238 -8.477 1.00 14.94 C ATOM 455 CD LYS A 29 -2.099 3.855 -9.840 1.00 19.69 C ATOM 456 CE LYS A 29 -3.385 4.608 -10.185 1.00 22.63 C ATOM 457 NZ LYS A 29 -3.866 4.248 -11.538 1.00 24.98 N ATOM 0 H LYS A 29 0.808 1.263 -8.053 1.00 8.96 H new ATOM 0 HA LYS A 29 0.609 3.472 -9.670 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.919 2.312 -7.737 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.263 3.662 -6.832 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.350 4.340 -7.779 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.062 5.223 -8.575 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -1.354 4.050 -10.612 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.299 2.784 -9.854 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.154 4.377 -9.448 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.207 5.682 -10.133 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.739 4.773 -11.747 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.139 4.491 -12.241 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.058 3.227 -11.578 1.00 24.98 H new ATOM 471 N ILE A 30 2.457 3.802 -6.852 1.00 4.57 N ATOM 472 CA ILE A 30 3.457 4.596 -6.208 1.00 5.58 C ATOM 473 C ILE A 30 4.685 4.648 -7.050 1.00 7.26 C ATOM 474 O ILE A 30 5.386 5.659 -7.064 1.00 9.46 O ATOM 475 CB ILE A 30 3.891 4.066 -4.873 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.665 4.052 -3.945 1.00 2.94 C ATOM 477 CG2 ILE A 30 5.044 4.861 -4.237 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.897 3.382 -2.591 1.00 2.00 C ATOM 0 H ILE A 30 2.262 2.939 -6.345 1.00 4.57 H new ATOM 0 HA ILE A 30 2.994 5.573 -6.067 1.00 5.58 H new ATOM 0 HB ILE A 30 4.285 3.060 -5.022 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.342 5.079 -3.776 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.848 3.540 -4.453 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.303 4.419 -3.275 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.912 4.832 -4.895 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.735 5.896 -4.090 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.979 3.419 -2.005 1.00 2.00 H new ATOM 0 HD12 ILE A 30 3.188 2.343 -2.744 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.690 3.906 -2.057 1.00 2.00 H new ATOM 490 N GLN A 31 5.006 3.609 -7.842 1.00 7.06 N ATOM 491 CA GLN A 31 6.034 3.521 -8.832 1.00 8.67 C ATOM 492 C GLN A 31 5.894 4.508 -9.939 1.00 10.90 C ATOM 493 O GLN A 31 6.885 5.145 -10.293 1.00 9.63 O ATOM 494 CB GLN A 31 6.151 2.072 -9.336 1.00 9.12 C ATOM 495 CG GLN A 31 7.363 1.980 -10.265 1.00 10.76 C ATOM 496 CD GLN A 31 7.396 0.602 -10.911 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.236 0.009 -11.303 1.00 14.48 O flip ATOM 498 NE2 GLN A 31 8.507 0.117 -11.119 1.00 14.76 N flip ATOM 0 H GLN A 31 4.485 2.735 -7.778 1.00 7.06 H new ATOM 0 HA GLN A 31 6.972 3.798 -8.351 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.264 1.386 -8.496 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.244 1.780 -9.866 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.308 2.753 -11.032 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.281 2.153 -9.703 1.00 10.76 H new ATOM 0 HE21 GLN A 31 9.344 0.606 -10.802 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.591 -0.774 -11.608 1.00 14.76 H new ATOM 507 N ASP A 32 4.685 4.771 -10.466 1.00 10.93 N ATOM 508 CA ASP A 32 4.427 5.928 -11.265 1.00 14.01 C ATOM 509 C ASP A 32 4.473 7.237 -10.556 1.00 14.04 C ATOM 510 O ASP A 32 5.179 8.180 -10.910 1.00 13.39 O ATOM 511 CB ASP A 32 3.108 5.859 -12.053 1.00 18.01 C ATOM 512 CG ASP A 32 3.165 4.892 -13.227 1.00 24.33 C ATOM 513 OD1 ASP A 32 4.010 4.996 -14.155 1.00 26.29 O ATOM 514 OD2 ASP A 32 2.256 4.021 -13.285 1.00 25.17 O ATOM 0 H ASP A 32 3.872 4.169 -10.335 1.00 10.93 H new ATOM 0 HA ASP A 32 5.274 5.896 -11.950 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.305 5.558 -11.380 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.859 6.854 -12.421 1.00 18.01 H new ATOM 519 N LYS A 33 3.620 7.428 -9.534 1.00 14.22 N ATOM 520 CA LYS A 33 3.420 8.675 -8.862 1.00 14.00 C ATOM 521 C LYS A 33 4.539 9.305 -8.106 1.00 12.37 C ATOM 522 O LYS A 33 4.871 10.468 -8.327 1.00 12.17 O ATOM 523 CB LYS A 33 2.224 8.641 -7.895 1.00 18.62 C ATOM 524 CG LYS A 33 0.935 8.213 -8.598 1.00 24.00 C ATOM 525 CD LYS A 33 -0.260 8.976 -8.021 1.00 27.61 C ATOM 526 CE LYS A 33 -1.557 8.848 -8.822 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.688 9.651 -10.058 1.00 30.06 N ATOM 0 H LYS A 33 3.042 6.677 -9.158 1.00 14.22 H new ATOM 0 HA LYS A 33 3.270 9.298 -9.744 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.438 7.953 -7.077 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.086 9.628 -7.453 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.015 8.404 -9.668 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.784 7.140 -8.476 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.441 8.623 -7.006 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.002 10.032 -7.949 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.683 7.799 -9.090 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.385 9.110 -8.163 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.613 9.466 -10.496 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.612 10.662 -9.825 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.932 9.391 -10.723 1.00 30.06 H new ATOM 541 N GLU A 34 5.122 8.628 -7.100 1.00 10.11 N ATOM 542 CA GLU A 34 6.126 9.119 -6.208 1.00 10.07 C ATOM 543 C GLU A 34 7.515 8.915 -6.709 1.00 9.32 C ATOM 544 O GLU A 34 8.338 9.823 -6.812 1.00 11.61 O ATOM 545 CB GLU A 34 5.970 8.577 -4.777 1.00 14.77 C ATOM 546 CG GLU A 34 4.678 8.959 -4.052 1.00 18.75 C ATOM 547 CD GLU A 34 4.795 10.395 -3.563 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.671 10.734 -2.723 1.00 21.95 O ATOM 549 OE2 GLU A 34 4.108 11.289 -4.125 1.00 25.19 O ATOM 0 H GLU A 34 4.870 7.661 -6.896 1.00 10.11 H new ATOM 0 HA GLU A 34 5.960 10.196 -6.170 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.035 7.490 -4.813 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.814 8.928 -4.183 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.825 8.857 -4.723 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.504 8.287 -3.211 1.00 18.75 H new ATOM 556 N GLY A 35 7.763 7.625 -7.001 1.00 7.22 N ATOM 557 CA GLY A 35 9.066 7.254 -7.457 1.00 6.29 C ATOM 558 C GLY A 35 9.787 6.207 -6.680 1.00 6.93 C ATOM 559 O GLY A 35 11.000 6.016 -6.742 1.00 7.41 O ATOM 0 H GLY A 35 7.088 6.864 -6.925 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.978 6.909 -8.487 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.686 8.150 -7.473 1.00 6.29 H new ATOM 563 N ILE A 36 9.038 5.399 -5.908 1.00 5.86 N ATOM 564 CA ILE A 36 9.563 4.327 -5.121 1.00 6.07 C ATOM 565 C ILE A 36 9.362 3.019 -5.806 1.00 6.36 C ATOM 566 O ILE A 36 8.207 2.774 -6.151 1.00 6.18 O ATOM 567 CB ILE A 36 9.110 4.313 -3.691 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.208 5.692 -3.017 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.825 3.227 -2.869 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.475 5.748 -1.677 1.00 9.49 C ATOM 0 H ILE A 36 8.026 5.497 -5.829 1.00 5.86 H new ATOM 0 HA ILE A 36 10.635 4.510 -5.045 1.00 6.07 H new ATOM 0 HB ILE A 36 8.051 4.058 -3.716 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.258 5.943 -2.863 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.794 6.448 -3.684 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.466 3.254 -1.840 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.617 2.248 -3.301 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.900 3.409 -2.883 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.578 6.744 -1.247 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.419 5.526 -1.830 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.905 5.013 -0.996 1.00 9.49 H new ATOM 582 N PRO A 37 10.273 2.193 -6.226 1.00 8.65 N ATOM 583 CA PRO A 37 10.007 0.988 -6.958 1.00 9.18 C ATOM 584 C PRO A 37 9.431 -0.090 -6.105 1.00 9.85 C ATOM 585 O PRO A 37 9.554 -0.057 -4.881 1.00 8.51 O ATOM 586 CB PRO A 37 11.370 0.519 -7.461 1.00 11.42 C ATOM 587 CG PRO A 37 12.387 1.426 -6.751 1.00 9.27 C ATOM 588 CD PRO A 37 11.624 2.233 -5.688 1.00 8.33 C ATOM 0 HA PRO A 37 9.282 1.188 -7.747 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.540 -0.530 -7.220 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.445 0.613 -8.544 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.174 0.831 -6.288 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.870 2.093 -7.465 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.688 1.777 -4.700 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.001 3.252 -5.594 1.00 8.33 H new ATOM 596 N PRO A 38 8.699 -1.014 -6.651 1.00 8.71 N ATOM 597 CA PRO A 38 7.917 -1.895 -5.832 1.00 9.08 C ATOM 598 C PRO A 38 8.743 -2.856 -5.048 1.00 9.28 C ATOM 599 O PRO A 38 8.231 -3.373 -4.056 1.00 6.50 O ATOM 600 CB PRO A 38 6.991 -2.724 -6.719 1.00 10.31 C ATOM 601 CG PRO A 38 6.764 -1.717 -7.858 1.00 10.81 C ATOM 602 CD PRO A 38 8.103 -0.971 -7.977 1.00 12.00 C ATOM 0 HA PRO A 38 7.370 -1.258 -5.137 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.456 -3.648 -7.063 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.066 -3.002 -6.215 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.505 -2.221 -8.789 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.947 -1.033 -7.628 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.752 -1.446 -8.713 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.950 0.057 -8.304 1.00 12.00 H new ATOM 610 N ASP A 39 9.973 -3.098 -5.536 1.00 11.20 N ATOM 611 CA ASP A 39 11.004 -3.895 -4.947 1.00 14.96 C ATOM 612 C ASP A 39 11.402 -3.565 -3.549 1.00 13.99 C ATOM 613 O ASP A 39 11.575 -4.541 -2.821 1.00 13.75 O ATOM 614 CB ASP A 39 12.278 -4.031 -5.796 1.00 24.16 C ATOM 615 CG ASP A 39 11.909 -4.394 -7.228 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.334 -5.497 -7.426 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.303 -3.612 -8.134 1.00 34.22 O ATOM 0 H ASP A 39 10.271 -2.697 -6.425 1.00 11.20 H new ATOM 0 HA ASP A 39 10.484 -4.852 -4.910 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.837 -3.095 -5.781 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.928 -4.797 -5.373 1.00 24.16 H new ATOM 622 N GLN A 40 11.511 -2.270 -3.206 1.00 11.60 N ATOM 623 CA GLN A 40 11.686 -1.769 -1.878 1.00 10.76 C ATOM 624 C GLN A 40 10.411 -1.784 -1.107 1.00 8.01 C ATOM 625 O GLN A 40 10.432 -1.966 0.109 1.00 8.96 O ATOM 626 CB GLN A 40 12.165 -0.319 -2.055 1.00 11.14 C ATOM 627 CG GLN A 40 13.648 -0.083 -2.352 1.00 14.85 C ATOM 628 CD GLN A 40 13.897 1.418 -2.388 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.489 2.049 -3.361 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.559 1.990 -1.347 1.00 18.16 N ATOM 0 H GLN A 40 11.475 -1.525 -3.901 1.00 11.60 H new ATOM 0 HA GLN A 40 12.391 -2.386 -1.321 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.587 0.127 -2.865 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.915 0.228 -1.146 1.00 11.14 H new ATOM 0 HG2 GLN A 40 14.267 -0.552 -1.587 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.921 -0.536 -3.305 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.874 1.415 -0.566 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.740 2.994 -1.348 1.00 18.16 H new ATOM 639 N GLN A 41 9.240 -1.519 -1.712 1.00 6.52 N ATOM 640 CA GLN A 41 8.010 -1.453 -0.986 1.00 3.87 C ATOM 641 C GLN A 41 7.457 -2.717 -0.423 1.00 4.79 C ATOM 642 O GLN A 41 7.175 -3.706 -1.097 1.00 6.34 O ATOM 643 CB GLN A 41 6.920 -0.977 -1.962 1.00 4.20 C ATOM 644 CG GLN A 41 7.187 0.419 -2.528 1.00 3.20 C ATOM 645 CD GLN A 41 5.987 0.975 -3.280 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.861 0.901 -2.791 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.216 1.573 -4.480 1.00 7.13 N ATOM 0 H GLN A 41 9.145 -1.349 -2.713 1.00 6.52 H new ATOM 0 HA GLN A 41 8.252 -0.807 -0.142 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.843 -1.687 -2.785 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.958 -0.977 -1.450 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.448 1.095 -1.714 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.046 0.379 -3.197 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.163 1.616 -4.856 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.440 1.978 -5.004 1.00 7.13 H new ATOM 656 N ARG A 42 7.413 -2.750 0.921 1.00 5.73 N ATOM 657 CA ARG A 42 6.572 -3.674 1.617 1.00 6.97 C ATOM 658 C ARG A 42 5.383 -2.916 2.099 1.00 7.15 C ATOM 659 O ARG A 42 5.591 -1.995 2.887 1.00 7.33 O ATOM 660 CB ARG A 42 7.249 -4.167 2.907 1.00 13.23 C ATOM 661 CG ARG A 42 8.461 -5.055 2.622 1.00 21.27 C ATOM 662 CD ARG A 42 9.279 -5.242 3.902 1.00 26.14 C ATOM 663 NE ARG A 42 8.544 -5.936 4.996 1.00 32.26 N ATOM 664 CZ ARG A 42 8.971 -6.470 6.178 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.174 -6.156 6.740 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.238 -7.451 6.781 1.00 36.39 N ATOM 0 H ARG A 42 7.960 -2.137 1.526 1.00 5.73 H new ATOM 0 HA ARG A 42 6.343 -4.502 0.946 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.562 -3.309 3.502 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.526 -4.723 3.505 1.00 13.23 H new ATOM 0 HG2 ARG A 42 8.133 -6.023 2.244 1.00 21.27 H new ATOM 0 HG3 ARG A 42 9.080 -4.603 1.847 1.00 21.27 H new ATOM 0 HD2 ARG A 42 10.179 -5.810 3.666 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.603 -4.265 4.259 1.00 26.14 H new ATOM 0 HE ARG A 42 7.541 -6.029 4.833 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.798 -5.496 6.275 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.450 -6.581 7.625 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.376 -7.782 6.349 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.553 -7.853 7.664 1.00 36.39 H new ATOM 680 N LEU A 43 4.136 -3.266 1.738 1.00 4.65 N ATOM 681 CA LEU A 43 2.966 -2.618 2.244 1.00 3.51 C ATOM 682 C LEU A 43 2.384 -3.437 3.345 1.00 5.56 C ATOM 683 O LEU A 43 2.308 -4.660 3.243 1.00 4.19 O ATOM 684 CB LEU A 43 1.938 -2.285 1.149 1.00 3.74 C ATOM 685 CG LEU A 43 2.267 -1.058 0.282 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.322 -0.936 -0.925 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.259 0.272 1.055 1.00 9.55 C ATOM 0 H LEU A 43 3.936 -4.018 1.078 1.00 4.65 H new ATOM 0 HA LEU A 43 3.262 -1.649 2.647 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.835 -3.152 0.496 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.969 -2.125 1.622 1.00 3.74 H new ATOM 0 HG LEU A 43 3.286 -1.237 -0.062 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.590 -0.056 -1.510 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.410 -1.826 -1.548 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.295 -0.839 -0.574 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.500 1.089 0.375 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.271 0.437 1.485 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.000 0.233 1.853 1.00 9.55 H new ATOM 699 N ILE A 44 2.055 -2.782 4.472 1.00 4.58 N ATOM 700 CA ILE A 44 1.671 -3.343 5.730 1.00 5.55 C ATOM 701 C ILE A 44 0.360 -2.773 6.150 1.00 5.46 C ATOM 702 O ILE A 44 0.234 -1.549 6.138 1.00 6.04 O ATOM 703 CB ILE A 44 2.643 -3.032 6.830 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.104 -3.360 6.480 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.258 -3.618 8.199 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.416 -4.845 6.297 1.00 13.90 C ATOM 0 H ILE A 44 2.059 -1.762 4.503 1.00 4.58 H new ATOM 0 HA ILE A 44 1.631 -4.422 5.581 1.00 5.55 H new ATOM 0 HB ILE A 44 2.573 -1.948 6.925 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.367 -2.835 5.562 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.746 -2.965 7.268 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.013 -3.346 8.936 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.291 -3.220 8.506 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.197 -4.704 8.126 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.471 -4.968 6.053 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.192 -5.380 7.220 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.807 -5.248 5.487 1.00 13.90 H new ATOM 718 N PHE A 45 -0.682 -3.586 6.400 1.00 6.75 N ATOM 719 CA PHE A 45 -1.842 -3.037 7.030 1.00 4.70 C ATOM 720 C PHE A 45 -1.868 -3.457 8.460 1.00 6.34 C ATOM 721 O PHE A 45 -1.704 -4.637 8.765 1.00 5.45 O ATOM 722 CB PHE A 45 -3.108 -3.334 6.208 1.00 5.51 C ATOM 723 CG PHE A 45 -4.352 -2.821 6.848 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.727 -1.500 6.769 1.00 5.87 C ATOM 725 CD2 PHE A 45 -5.131 -3.637 7.634 1.00 6.86 C ATOM 726 CE1 PHE A 45 -5.868 -1.059 7.396 1.00 6.64 C ATOM 727 CE2 PHE A 45 -6.262 -3.161 8.254 1.00 6.68 C ATOM 728 CZ PHE A 45 -6.729 -1.879 8.087 1.00 6.84 C ATOM 0 H PHE A 45 -0.725 -4.581 6.178 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.805 -1.948 7.050 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.005 -2.888 5.219 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.197 -4.411 6.065 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.120 -0.804 6.210 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -4.849 -4.671 7.767 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -6.102 -0.006 7.343 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -6.810 -3.827 8.904 1.00 6.68 H new ATOM 0 HZ PHE A 45 -7.685 -1.546 8.464 1.00 6.84 H new ATOM 738 N ALA A 46 -1.849 -2.492 9.396 1.00 6.53 N ATOM 739 CA ALA A 46 -1.613 -2.776 10.777 1.00 7.15 C ATOM 740 C ALA A 46 -0.265 -3.352 11.042 1.00 9.00 C ATOM 741 O ALA A 46 0.725 -2.625 11.093 1.00 11.15 O ATOM 742 CB ALA A 46 -2.838 -3.322 11.531 1.00 8.99 C ATOM 0 H ALA A 46 -1.999 -1.504 9.193 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.514 -1.825 11.300 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.571 -3.510 12.571 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.646 -2.591 11.490 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.166 -4.252 11.067 1.00 8.99 H new ATOM 748 N GLY A 47 -0.082 -4.665 11.271 1.00 9.35 N ATOM 749 CA GLY A 47 1.205 -5.283 11.351 1.00 11.68 C ATOM 750 C GLY A 47 1.180 -6.486 10.471 1.00 11.14 C ATOM 751 O GLY A 47 2.050 -7.345 10.609 1.00 13.93 O ATOM 0 H GLY A 47 -0.855 -5.317 11.405 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.983 -4.590 11.031 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.432 -5.565 12.379 1.00 11.68 H new ATOM 755 N LYS A 48 0.228 -6.643 9.534 1.00 10.47 N ATOM 756 CA LYS A 48 0.080 -7.693 8.575 1.00 8.82 C ATOM 757 C LYS A 48 0.695 -7.273 7.285 1.00 7.68 C ATOM 758 O LYS A 48 0.395 -6.186 6.793 1.00 6.47 O ATOM 759 CB LYS A 48 -1.359 -8.220 8.444 1.00 9.74 C ATOM 760 CG LYS A 48 -1.422 -9.596 7.779 1.00 14.14 C ATOM 761 CD LYS A 48 -2.896 -9.918 7.521 1.00 16.32 C ATOM 762 CE LYS A 48 -3.693 -10.242 8.786 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.080 -10.617 8.431 1.00 23.92 N ATOM 0 H LYS A 48 -0.520 -5.955 9.441 1.00 10.47 H new ATOM 0 HA LYS A 48 0.623 -8.566 8.938 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.813 -8.277 9.433 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.950 -7.512 7.863 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.861 -9.596 6.845 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.971 -10.353 8.421 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -3.360 -9.069 7.019 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.958 -10.765 6.838 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.215 -11.058 9.328 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.700 -9.379 9.452 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.613 -10.835 9.297 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.537 -9.826 7.933 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.066 -11.453 7.813 1.00 23.92 H new ATOM 777 N GLN A 49 1.522 -8.171 6.720 1.00 8.89 N ATOM 778 CA GLN A 49 2.153 -7.899 5.466 1.00 7.18 C ATOM 779 C GLN A 49 1.278 -8.332 4.341 1.00 8.23 C ATOM 780 O GLN A 49 0.790 -9.461 4.336 1.00 9.70 O ATOM 781 CB GLN A 49 3.560 -8.487 5.265 1.00 11.67 C ATOM 782 CG GLN A 49 4.235 -7.971 3.993 1.00 15.82 C ATOM 783 CD GLN A 49 5.690 -8.399 3.862 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.528 -7.833 4.562 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.044 -9.314 2.920 1.00 20.67 N ATOM 0 H GLN A 49 1.752 -9.077 7.127 1.00 8.89 H new ATOM 0 HA GLN A 49 2.296 -6.818 5.477 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.180 -8.240 6.127 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.493 -9.574 5.221 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.680 -8.328 3.126 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.182 -6.882 3.979 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.326 -9.767 2.354 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.027 -9.547 2.779 1.00 20.67 H new ATOM 794 N LEU A 50 1.098 -7.475 3.320 1.00 6.51 N ATOM 795 CA LEU A 50 0.214 -7.697 2.218 1.00 7.41 C ATOM 796 C LEU A 50 0.932 -8.331 1.077 1.00 8.27 C ATOM 797 O LEU A 50 1.928 -7.776 0.616 1.00 8.34 O ATOM 798 CB LEU A 50 -0.433 -6.359 1.823 1.00 7.13 C ATOM 799 CG LEU A 50 -0.930 -5.574 3.048 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.627 -4.299 2.544 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.930 -6.399 3.876 1.00 8.14 C ATOM 0 H LEU A 50 1.593 -6.585 3.260 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.573 -8.392 2.510 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.290 -5.755 1.275 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.269 -6.546 1.149 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.080 -5.336 3.687 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.990 -3.722 3.395 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.918 -3.698 1.974 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.467 -4.572 1.906 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.261 -5.814 4.734 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.790 -6.655 3.258 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.448 -7.313 4.224 1.00 8.14 H new ATOM 813 N GLU A 51 0.530 -9.528 0.612 1.00 9.43 N ATOM 814 CA GLU A 51 0.976 -10.143 -0.599 1.00 11.90 C ATOM 815 C GLU A 51 0.326 -9.592 -1.822 1.00 11.49 C ATOM 816 O GLU A 51 -0.860 -9.266 -1.797 1.00 9.88 O ATOM 817 CB GLU A 51 0.622 -11.637 -0.523 1.00 16.56 C ATOM 818 CG GLU A 51 0.710 -12.493 -1.789 1.00 26.06 C ATOM 819 CD GLU A 51 2.023 -12.420 -2.555 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.098 -12.570 -1.915 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.990 -12.255 -3.804 1.00 33.44 O ATOM 0 H GLU A 51 -0.149 -10.101 1.114 1.00 9.43 H new ATOM 0 HA GLU A 51 2.046 -9.955 -0.682 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.273 -12.090 0.225 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.398 -11.713 -0.146 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.530 -13.532 -1.514 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.096 -12.197 -2.460 1.00 26.06 H new ATOM 828 N ASP A 52 1.168 -9.426 -2.857 1.00 12.71 N ATOM 829 CA ASP A 52 0.939 -8.671 -4.050 1.00 16.56 C ATOM 830 C ASP A 52 -0.159 -9.220 -4.894 1.00 15.83 C ATOM 831 O ASP A 52 -0.884 -8.424 -5.487 1.00 17.21 O ATOM 832 CB ASP A 52 2.277 -8.780 -4.801 1.00 21.05 C ATOM 833 CG ASP A 52 3.362 -8.126 -3.957 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.849 -8.836 -3.036 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.759 -6.954 -4.191 1.00 25.82 O ATOM 0 H ASP A 52 2.091 -9.860 -2.857 1.00 12.71 H new ATOM 0 HA ASP A 52 0.630 -7.652 -3.817 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.522 -9.826 -4.988 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.207 -8.290 -5.772 1.00 21.05 H new ATOM 840 N GLY A 53 -0.267 -10.553 -5.038 1.00 15.00 N ATOM 841 CA GLY A 53 -1.308 -11.201 -5.773 1.00 11.77 C ATOM 842 C GLY A 53 -2.569 -11.492 -5.034 1.00 11.10 C ATOM 843 O GLY A 53 -3.277 -12.446 -5.350 1.00 11.25 O ATOM 0 H GLY A 53 0.399 -11.206 -4.625 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.554 -10.579 -6.634 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -0.916 -12.141 -6.160 1.00 11.77 H new ATOM 847 N ARG A 54 -2.955 -10.706 -4.013 1.00 8.53 N ATOM 848 CA ARG A 54 -4.280 -10.675 -3.476 1.00 9.05 C ATOM 849 C ARG A 54 -4.882 -9.367 -3.859 1.00 8.96 C ATOM 850 O ARG A 54 -4.169 -8.429 -4.212 1.00 11.60 O ATOM 851 CB ARG A 54 -4.101 -10.730 -1.950 1.00 7.97 C ATOM 852 CG ARG A 54 -3.308 -11.845 -1.265 1.00 9.62 C ATOM 853 CD ARG A 54 -3.782 -13.232 -1.701 1.00 12.20 C ATOM 854 NE ARG A 54 -2.986 -14.317 -1.062 1.00 18.23 N ATOM 855 CZ ARG A 54 -2.633 -15.399 -1.816 1.00 22.08 C ATOM 856 NH1 ARG A 54 -3.231 -15.758 -2.989 1.00 23.38 N ATOM 857 NH2 ARG A 54 -1.572 -16.188 -1.478 1.00 25.50 N ATOM 0 H ARG A 54 -2.317 -10.065 -3.542 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.913 -11.488 -3.833 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.639 -9.788 -1.654 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.101 -10.744 -1.517 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.249 -11.733 -1.498 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.408 -11.750 -0.184 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.834 -13.354 -1.443 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.707 -13.317 -2.785 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.711 -14.253 -0.082 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -4.001 -15.201 -3.360 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.908 -16.583 -3.494 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -1.023 -15.975 -0.645 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -1.328 -16.991 -2.058 1.00 25.50 H new ATOM 871 N THR A 55 -6.218 -9.272 -3.741 1.00 9.05 N ATOM 872 CA THR A 55 -6.903 -8.033 -3.946 1.00 9.03 C ATOM 873 C THR A 55 -7.125 -7.248 -2.699 1.00 8.15 C ATOM 874 O THR A 55 -6.948 -7.697 -1.568 1.00 5.91 O ATOM 875 CB THR A 55 -8.254 -8.171 -4.583 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.241 -8.947 -3.921 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.183 -8.786 -5.991 1.00 11.71 C ATOM 0 H THR A 55 -6.826 -10.056 -3.503 1.00 9.05 H new ATOM 0 HA THR A 55 -6.216 -7.514 -4.614 1.00 9.03 H new ATOM 0 HB THR A 55 -8.562 -7.126 -4.553 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.981 -9.892 -3.940 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.188 -8.863 -6.405 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.573 -8.152 -6.634 1.00 11.71 H new ATOM 0 HG23 THR A 55 -7.738 -9.779 -5.932 1.00 11.71 H new ATOM 885 N LEU A 56 -7.477 -5.960 -2.858 1.00 6.91 N ATOM 886 CA LEU A 56 -7.832 -5.129 -1.749 1.00 8.29 C ATOM 887 C LEU A 56 -9.000 -5.655 -0.988 1.00 8.05 C ATOM 888 O LEU A 56 -9.039 -5.474 0.228 1.00 10.17 O ATOM 889 CB LEU A 56 -8.102 -3.699 -2.245 1.00 6.60 C ATOM 890 CG LEU A 56 -6.914 -2.982 -2.909 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.422 -1.994 -3.973 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.116 -2.283 -1.796 1.00 9.85 C ATOM 0 H LEU A 56 -7.516 -5.490 -3.763 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.991 -5.124 -1.055 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.926 -3.732 -2.958 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.437 -3.099 -1.399 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.263 -3.686 -3.427 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.574 -1.491 -4.437 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.984 -2.536 -4.734 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.069 -1.254 -3.503 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.263 -1.763 -2.232 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.757 -1.565 -1.285 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.761 -3.026 -1.081 1.00 9.85 H new ATOM 904 N SER A 57 -10.004 -6.283 -1.626 1.00 8.92 N ATOM 905 CA SER A 57 -11.121 -6.938 -1.021 1.00 9.00 C ATOM 906 C SER A 57 -10.907 -8.168 -0.208 1.00 9.44 C ATOM 907 O SER A 57 -11.529 -8.351 0.838 1.00 10.91 O ATOM 908 CB SER A 57 -12.218 -7.173 -2.074 1.00 10.32 C ATOM 909 OG SER A 57 -13.437 -7.706 -1.578 1.00 13.59 O ATOM 0 H SER A 57 -10.035 -6.336 -2.644 1.00 8.92 H new ATOM 0 HA SER A 57 -11.412 -6.225 -0.250 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.431 -6.226 -2.569 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.828 -7.850 -2.834 1.00 10.32 H new ATOM 0 HG SER A 57 -14.070 -7.818 -2.318 1.00 13.59 H new ATOM 915 N ASP A 58 -9.884 -8.945 -0.606 1.00 9.11 N ATOM 916 CA ASP A 58 -9.426 -10.124 0.063 1.00 7.91 C ATOM 917 C ASP A 58 -8.912 -9.791 1.421 1.00 9.12 C ATOM 918 O ASP A 58 -9.164 -10.454 2.426 1.00 8.61 O ATOM 919 CB ASP A 58 -8.246 -10.750 -0.700 1.00 8.41 C ATOM 920 CG ASP A 58 -8.776 -11.295 -2.019 1.00 11.50 C ATOM 921 OD1 ASP A 58 -9.737 -12.100 -1.891 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.112 -11.165 -3.082 1.00 10.05 O ATOM 0 H ASP A 58 -9.344 -8.737 -1.446 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.272 -10.809 0.119 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.470 -10.006 -0.879 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.792 -11.548 -0.112 1.00 8.41 H new ATOM 927 N TYR A 59 -8.209 -8.648 1.516 1.00 7.97 N ATOM 928 CA TYR A 59 -7.628 -8.082 2.694 1.00 8.45 C ATOM 929 C TYR A 59 -8.577 -7.196 3.425 1.00 10.98 C ATOM 930 O TYR A 59 -8.235 -6.727 4.509 1.00 12.95 O ATOM 931 CB TYR A 59 -6.280 -7.410 2.385 1.00 7.94 C ATOM 932 CG TYR A 59 -5.140 -8.370 2.405 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.807 -9.098 3.522 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.431 -8.459 1.230 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.639 -9.824 3.500 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.260 -9.178 1.258 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.883 -9.916 2.356 1.00 6.76 C ATOM 938 OH TYR A 59 -1.667 -10.630 2.311 1.00 7.63 O ATOM 0 H TYR A 59 -8.033 -8.070 0.694 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.414 -8.900 3.381 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.332 -6.935 1.406 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.097 -6.620 3.114 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.445 -9.100 4.393 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.779 -7.984 0.324 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.311 -10.330 4.396 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.616 -9.163 0.391 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.674 -11.239 1.543 1.00 7.63 H new ATOM 948 N ASN A 60 -9.794 -6.928 2.918 1.00 12.38 N ATOM 949 CA ASN A 60 -10.710 -5.931 3.378 1.00 13.94 C ATOM 950 C ASN A 60 -10.121 -4.570 3.522 1.00 14.16 C ATOM 951 O ASN A 60 -10.258 -3.869 4.524 1.00 14.26 O ATOM 952 CB ASN A 60 -11.343 -6.434 4.687 1.00 19.23 C ATOM 953 CG ASN A 60 -11.855 -7.866 4.653 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.906 -8.548 5.675 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.299 -8.366 3.469 1.00 24.09 N ATOM 0 H ASN A 60 -10.165 -7.450 2.124 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.474 -5.796 2.612 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.605 -6.348 5.485 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.172 -5.775 4.947 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.677 -9.312 3.425 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.254 -7.795 2.625 1.00 24.09 H new ATOM 962 N ILE A 61 -9.540 -4.057 2.423 1.00 11.08 N ATOM 963 CA ILE A 61 -8.987 -2.739 2.480 1.00 11.78 C ATOM 964 C ILE A 61 -10.033 -1.955 1.765 1.00 13.74 C ATOM 965 O ILE A 61 -10.192 -2.024 0.547 1.00 14.60 O ATOM 966 CB ILE A 61 -7.628 -2.607 1.860 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.560 -3.505 2.506 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.207 -1.137 1.696 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.285 -3.624 1.672 1.00 11.42 C ATOM 0 H ILE A 61 -9.454 -4.533 1.525 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.788 -2.404 3.498 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.714 -3.002 0.848 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.307 -3.107 3.489 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.978 -4.500 2.662 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.217 -1.091 1.243 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.923 -0.623 1.055 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.182 -0.654 2.673 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.574 -4.271 2.185 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.526 -4.050 0.698 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.845 -2.636 1.537 1.00 11.42 H new ATOM 981 N GLN A 62 -10.860 -1.213 2.523 1.00 13.97 N ATOM 982 CA GLN A 62 -11.971 -0.413 2.108 1.00 15.52 C ATOM 983 C GLN A 62 -11.547 0.981 1.795 1.00 13.94 C ATOM 984 O GLN A 62 -10.359 1.296 1.813 1.00 12.15 O ATOM 985 CB GLN A 62 -13.047 -0.349 3.204 1.00 19.53 C ATOM 986 CG GLN A 62 -12.642 0.248 4.553 1.00 26.38 C ATOM 987 CD GLN A 62 -13.898 0.370 5.404 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.396 1.457 5.691 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.176 -0.767 6.098 1.00 32.71 N ATOM 0 H GLN A 62 -10.734 -1.171 3.534 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.378 -0.884 1.214 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.887 0.229 2.818 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.410 -1.362 3.379 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -11.907 -0.387 5.046 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.178 1.225 4.415 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.741 -1.649 5.827 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.819 -0.737 6.889 1.00 32.71 H new ATOM 998 N LYS A 63 -12.481 1.916 1.548 1.00 11.73 N ATOM 999 CA LYS A 63 -12.241 3.238 1.057 1.00 11.97 C ATOM 1000 C LYS A 63 -11.556 3.956 2.168 1.00 10.41 C ATOM 1001 O LYS A 63 -11.910 3.779 3.332 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.497 3.965 0.548 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.513 4.404 1.604 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.451 5.501 1.098 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.523 6.001 2.068 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.853 6.649 3.218 1.00 25.97 N ATOM 0 H LYS A 63 -13.473 1.735 1.702 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.621 3.202 0.161 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.178 4.848 -0.005 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.005 3.311 -0.161 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.103 3.542 1.916 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.983 4.763 2.486 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.843 6.354 0.796 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.950 5.133 0.202 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.185 6.708 1.568 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.142 5.171 2.409 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -16.520 7.290 3.692 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -15.535 5.921 3.890 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.032 7.191 2.881 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.594 4.851 1.879 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.997 5.690 2.871 1.00 10.94 C ATOM 1022 C GLU A 64 -9.208 5.016 3.939 1.00 9.74 C ATOM 1023 O GLU A 64 -9.028 5.539 5.038 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.917 6.754 3.493 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.723 7.507 2.432 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.682 8.522 3.037 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.185 9.426 3.760 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.905 8.241 2.928 1.00 31.72 O ATOM 0 H GLU A 64 -10.224 4.994 0.939 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.276 6.206 2.236 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.600 6.277 4.196 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.317 7.463 4.063 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.038 8.018 1.756 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.287 6.791 1.834 1.00 24.16 H new ATOM 1035 N SER A 65 -8.684 3.832 3.574 1.00 6.85 N ATOM 1036 CA SER A 65 -7.999 2.923 4.441 1.00 6.90 C ATOM 1037 C SER A 65 -6.561 3.283 4.293 1.00 4.72 C ATOM 1038 O SER A 65 -6.109 3.696 3.226 1.00 3.91 O ATOM 1039 CB SER A 65 -8.298 1.434 4.200 1.00 7.28 C ATOM 1040 OG SER A 65 -7.599 0.426 4.915 1.00 10.56 O ATOM 0 H SER A 65 -8.742 3.489 2.615 1.00 6.85 H new ATOM 0 HA SER A 65 -8.347 3.032 5.468 1.00 6.90 H new ATOM 0 HB2 SER A 65 -9.360 1.286 4.394 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.138 1.243 3.139 1.00 7.28 H new ATOM 0 HG SER A 65 -8.024 -0.442 4.756 1.00 10.56 H new ATOM 1046 N THR A 66 -5.842 3.165 5.424 1.00 4.48 N ATOM 1047 CA THR A 66 -4.497 3.649 5.438 1.00 3.80 C ATOM 1048 C THR A 66 -3.530 2.518 5.523 1.00 4.60 C ATOM 1049 O THR A 66 -3.563 1.777 6.504 1.00 5.33 O ATOM 1050 CB THR A 66 -4.346 4.541 6.634 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.282 5.592 6.445 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.934 5.148 6.683 1.00 3.40 C ATOM 0 H THR A 66 -6.174 2.752 6.296 1.00 4.48 H new ATOM 0 HA THR A 66 -4.289 4.196 4.519 1.00 3.80 H new ATOM 0 HB THR A 66 -4.509 3.986 7.558 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.233 6.214 7.201 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.845 5.792 7.558 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.196 4.348 6.744 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.759 5.735 5.781 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.560 2.361 4.605 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.482 1.423 4.555 1.00 3.85 C ATOM 1062 C LEU A 67 -0.274 2.073 5.138 1.00 3.80 C ATOM 1063 O LEU A 67 -0.019 3.255 4.913 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.183 0.958 3.120 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.356 0.553 2.211 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -1.878 -0.226 0.974 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.390 -0.362 2.889 1.00 8.12 C ATOM 0 H LEU A 67 -2.533 2.976 3.792 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.764 0.537 5.124 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.640 1.760 2.620 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.506 0.106 3.184 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.813 1.508 1.952 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -2.737 -0.493 0.358 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.195 0.395 0.394 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.363 -1.133 1.292 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.184 -0.601 2.181 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.904 -1.282 3.214 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.816 0.148 3.753 1.00 8.12 H new ATOM 1079 N HIS A 68 0.501 1.284 5.902 1.00 2.94 N ATOM 1080 CA HIS A 68 1.830 1.622 6.307 1.00 4.17 C ATOM 1081 C HIS A 68 2.789 1.137 5.274 1.00 5.32 C ATOM 1082 O HIS A 68 2.548 0.193 4.523 1.00 7.70 O ATOM 1083 CB HIS A 68 2.075 1.008 7.696 1.00 5.57 C ATOM 1084 CG HIS A 68 3.460 1.275 8.205 1.00 9.95 C ATOM 1085 ND1 HIS A 68 4.057 2.508 8.367 1.00 13.74 N ATOM 1086 CD2 HIS A 68 4.400 0.386 8.625 1.00 12.79 C ATOM 1087 CE1 HIS A 68 5.307 2.343 8.877 1.00 14.75 C ATOM 1088 NE2 HIS A 68 5.524 1.055 9.065 1.00 16.30 N ATOM 0 H HIS A 68 0.191 0.377 6.251 1.00 2.94 H new ATOM 0 HA HIS A 68 1.972 2.700 6.389 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.348 1.411 8.401 1.00 5.57 H new ATOM 0 HB3 HIS A 68 1.910 -0.068 7.648 1.00 5.57 H new ATOM 0 HD2 HIS A 68 4.284 -0.688 8.616 1.00 12.79 H new ATOM 0 HE1 HIS A 68 6.007 3.136 9.093 1.00 14.75 H new ATOM 0 HE2 HIS A 68 6.364 0.633 9.461 1.00 16.30 H new ATOM 1096 N LEU A 69 3.835 1.957 5.071 1.00 5.29 N ATOM 1097 CA LEU A 69 4.711 1.663 3.980 1.00 3.97 C ATOM 1098 C LEU A 69 6.047 1.439 4.602 1.00 5.07 C ATOM 1099 O LEU A 69 6.628 2.335 5.213 1.00 4.34 O ATOM 1100 CB LEU A 69 4.828 2.818 2.972 1.00 6.08 C ATOM 1101 CG LEU A 69 5.907 2.690 1.883 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.765 1.355 1.132 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.826 3.879 0.911 1.00 6.87 C ATOM 0 H LEU A 69 4.068 2.780 5.627 1.00 5.29 H new ATOM 0 HA LEU A 69 4.329 0.807 3.423 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.863 2.937 2.480 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.017 3.736 3.529 1.00 6.08 H new ATOM 0 HG LEU A 69 6.887 2.703 2.360 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.537 1.284 0.366 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.874 0.529 1.835 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.783 1.305 0.662 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.595 3.776 0.145 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.844 3.897 0.439 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.982 4.808 1.459 1.00 6.87 H new ATOM 1115 N VAL A 70 6.566 0.217 4.387 1.00 4.29 N ATOM 1116 CA VAL A 70 7.838 -0.160 4.919 1.00 6.26 C ATOM 1117 C VAL A 70 8.846 -0.284 3.828 1.00 9.22 C ATOM 1118 O VAL A 70 8.620 -1.012 2.863 1.00 9.36 O ATOM 1119 CB VAL A 70 7.654 -1.453 5.656 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.934 -2.150 6.150 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.760 -1.294 6.897 1.00 8.54 C ATOM 0 H VAL A 70 6.103 -0.511 3.843 1.00 4.29 H new ATOM 0 HA VAL A 70 8.213 0.601 5.603 1.00 6.26 H new ATOM 0 HB VAL A 70 7.201 -2.075 4.884 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.670 -3.073 6.667 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.574 -2.381 5.299 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.466 -1.490 6.835 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.657 -2.257 7.397 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.212 -0.576 7.582 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.776 -0.936 6.593 1.00 8.54 H new ATOM 1131 N LEU A 71 10.062 0.280 3.928 1.00 12.71 N ATOM 1132 CA LEU A 71 11.059 0.061 2.926 1.00 16.06 C ATOM 1133 C LEU A 71 12.043 -0.999 3.286 1.00 18.09 C ATOM 1134 O LEU A 71 12.872 -0.796 4.172 1.00 19.26 O ATOM 1135 CB LEU A 71 11.831 1.342 2.569 1.00 17.10 C ATOM 1136 CG LEU A 71 10.927 2.450 2.002 1.00 19.37 C ATOM 1137 CD1 LEU A 71 11.583 3.827 1.811 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.280 2.167 0.635 1.00 17.51 C ATOM 0 H LEU A 71 10.354 0.884 4.696 1.00 12.71 H new ATOM 0 HA LEU A 71 10.491 -0.275 2.059 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.338 1.714 3.459 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.604 1.102 1.839 1.00 17.10 H new ATOM 0 HG LEU A 71 10.188 2.460 2.803 1.00 19.37 H new ATOM 0 HD11 LEU A 71 10.851 4.526 1.407 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.944 4.195 2.772 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.421 3.738 1.119 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.667 3.018 0.339 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.059 2.005 -0.110 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.655 1.277 0.706 1.00 17.51 H new ATOM 1150 N ARG A 72 12.084 -2.065 2.467 1.00 21.47 N ATOM 1151 CA ARG A 72 13.169 -2.996 2.451 1.00 25.83 C ATOM 1152 C ARG A 72 14.136 -2.546 1.410 1.00 27.74 C ATOM 1153 O ARG A 72 13.829 -1.711 0.561 1.00 30.65 O ATOM 1154 CB ARG A 72 12.513 -4.363 2.192 1.00 28.49 C ATOM 1155 CG ARG A 72 11.923 -4.744 0.833 1.00 31.79 C ATOM 1156 CD ARG A 72 11.573 -6.218 0.618 1.00 34.05 C ATOM 1157 NE ARG A 72 11.205 -6.344 -0.820 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.705 -7.501 -1.345 1.00 34.67 C ATOM 1159 NH1 ARG A 72 10.487 -8.669 -0.675 1.00 35.02 N ATOM 1160 NH2 ARG A 72 10.596 -7.436 -2.705 1.00 34.97 N ATOM 0 H ARG A 72 11.345 -2.285 1.800 1.00 21.47 H new ATOM 0 HA ARG A 72 13.747 -3.065 3.373 1.00 25.83 H new ATOM 0 HB2 ARG A 72 13.261 -5.119 2.431 1.00 28.49 H new ATOM 0 HB3 ARG A 72 11.710 -4.468 2.922 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.019 -4.155 0.679 1.00 31.79 H new ATOM 0 HG3 ARG A 72 12.632 -4.448 0.060 1.00 31.79 H new ATOM 0 HD2 ARG A 72 12.419 -6.860 0.862 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.747 -6.521 1.261 1.00 34.05 H new ATOM 0 HE ARG A 72 11.331 -5.539 -1.433 1.00 35.08 H new ATOM 0 HH11 ARG A 72 10.703 -8.734 0.320 1.00 35.02 H new ATOM 0 HH12 ARG A 72 10.107 -9.477 -1.169 1.00 35.02 H new ATOM 0 HH21 ARG A 72 10.876 -6.589 -3.199 1.00 34.97 H new ATOM 0 HH22 ARG A 72 10.235 -8.235 -3.226 1.00 34.97 H new ATOM 1174 N LEU A 73 15.337 -3.149 1.349 1.00 28.93 N ATOM 1175 CA LEU A 73 16.256 -2.856 0.294 1.00 30.76 C ATOM 1176 C LEU A 73 16.000 -3.532 -1.010 1.00 32.18 C ATOM 1177 O LEU A 73 15.393 -2.887 -1.863 1.00 32.31 O ATOM 1178 CB LEU A 73 17.679 -3.158 0.791 1.00 30.53 C ATOM 1179 CG LEU A 73 18.813 -2.550 -0.051 1.00 30.16 C ATOM 1180 CD1 LEU A 73 18.682 -1.043 -0.333 1.00 29.11 C ATOM 1181 CD2 LEU A 73 20.204 -2.860 0.529 1.00 29.57 C ATOM 0 H LEU A 73 15.670 -3.835 2.026 1.00 28.93 H new ATOM 0 HA LEU A 73 16.119 -1.800 0.063 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.773 -2.794 1.814 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.813 -4.239 0.824 1.00 30.53 H new ATOM 0 HG LEU A 73 18.707 -3.047 -1.015 1.00 30.16 H new ATOM 0 HD11 LEU A 73 19.529 -0.710 -0.933 1.00 29.11 H new ATOM 0 HD12 LEU A 73 17.756 -0.854 -0.876 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.668 -0.496 0.610 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.970 -2.409 -0.102 1.00 29.57 H new ATOM 0 HD22 LEU A 73 20.277 -2.452 1.537 1.00 29.57 H new ATOM 0 HD23 LEU A 73 20.352 -3.939 0.563 1.00 29.57 H new ATOM 1193 N ARG A 74 16.469 -4.769 -1.253 1.00 33.82 N ATOM 1194 CA ARG A 74 16.060 -5.573 -2.363 1.00 35.33 C ATOM 1195 C ARG A 74 16.217 -7.018 -2.036 1.00 36.22 C ATOM 1196 O ARG A 74 17.185 -7.418 -1.391 1.00 36.70 O ATOM 1197 CB ARG A 74 17.007 -5.145 -3.497 1.00 36.91 C ATOM 1198 CG ARG A 74 16.763 -5.904 -4.802 1.00 38.62 C ATOM 1199 CD ARG A 74 17.669 -5.579 -5.992 1.00 39.75 C ATOM 1200 NE ARG A 74 17.710 -4.105 -6.204 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.482 -3.562 -7.436 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.723 -4.219 -8.361 1.00 42.75 N ATOM 1203 NH2 ARG A 74 17.979 -2.331 -7.751 1.00 41.93 N ATOM 0 H ARG A 74 17.158 -5.226 -0.655 1.00 33.82 H new ATOM 0 HA ARG A 74 15.012 -5.438 -2.632 1.00 35.33 H new ATOM 0 HB2 ARG A 74 16.888 -4.077 -3.678 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.038 -5.302 -3.180 1.00 36.91 H new ATOM 0 HG2 ARG A 74 16.853 -6.970 -4.592 1.00 38.62 H new ATOM 0 HG3 ARG A 74 15.732 -5.725 -5.107 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.675 -5.958 -5.810 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.299 -6.075 -6.889 1.00 39.75 H new ATOM 0 HE ARG A 74 17.912 -3.491 -5.415 1.00 41.13 H new ATOM 0 HH11 ARG A 74 16.318 -5.128 -8.136 1.00 42.75 H new ATOM 0 HH12 ARG A 74 16.561 -3.801 -9.277 1.00 42.75 H new ATOM 0 HH21 ARG A 74 18.525 -1.810 -7.064 1.00 41.93 H new ATOM 0 HH22 ARG A 74 17.805 -1.931 -8.673 1.00 41.93 H new ATOM 1217 N GLY A 75 15.274 -7.866 -2.486 1.00 36.31 N ATOM 1218 CA GLY A 75 15.398 -9.276 -2.285 1.00 36.07 C ATOM 1219 C GLY A 75 14.496 -10.112 -3.126 1.00 36.16 C ATOM 1220 O GLY A 75 14.780 -10.570 -4.232 1.00 36.26 O ATOM 0 H GLY A 75 14.432 -7.578 -2.985 1.00 36.31 H new ATOM 0 HA2 GLY A 75 16.429 -9.567 -2.484 1.00 36.07 H new ATOM 0 HA3 GLY A 75 15.201 -9.497 -1.236 1.00 36.07 H new ATOM 1224 N GLY A 76 13.267 -10.206 -2.589 1.00 36.05 N ATOM 1225 CA GLY A 76 12.202 -10.765 -3.363 1.00 36.19 C ATOM 1226 C GLY A 76 10.876 -10.789 -2.617 1.00 36.20 C ATOM 1227 O GLY A 76 10.859 -11.282 -1.457 1.00 36.13 O ATOM 1228 OXT GLY A 76 9.907 -10.193 -3.159 1.00 36.27 O ATOM 0 H GLY A 76 13.014 -9.905 -1.648 1.00 36.05 H new ATOM 0 HA2 GLY A 76 12.086 -10.189 -4.281 1.00 36.19 H new ATOM 0 HA3 GLY A 76 12.467 -11.781 -3.655 1.00 36.19 H new TER 1232 GLY A 76