USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 506 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 17 SER OG : rot 180:sc= 0.0146 USER MOD Set 1.2: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 1 MET N :NH3+ 163:sc= 0 (180deg=0) USER MOD Set 2.2: A 3 HIS : no HE2:sc= 0.0943 K(o=-1,f=-2.1) USER MOD Set 2.3: A 7 SER OG : rot 180:sc= 0 USER MOD Set 2.4: A 36 ASN : amide:sc= -0.488 K(o=-1,f=-2.1) USER MOD Set 2.5: A 37 MET CE :methyl -118:sc= -0.645 (180deg=-1.12) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.63 F(o=-1.2,f=-0.63) USER MOD Single : A 22 HIS : no HD1:sc= -0.544 X(o=-0.54,f=-0.52) USER MOD Single : A 34 THR OG1 : rot 58:sc= 0.435 USER MOD Single : A 41 HIS : no HD1:sc= -9.65! C(o=-9.7!,f=-18!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot -94:sc= -0.0781 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN :FLIP amide:sc= -0.027 F(o=-0.93,f=-0.027) USER MOD Single : A 55 GLN : amide:sc= -4.87! C(o=-4.9!,f=-9.1!) USER MOD Single : A 56 MET CE :methyl -175:sc= -1.78 (180deg=-1.85) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.0619 X(o=-0.062,f=0) USER MOD Single : A 66 HIS : no HE2:sc= -0.0232 K(o=-0.023,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.022 -10.966 -4.171 1.00 2.63 N ATOM 2 CA MET A 1 -5.333 -11.408 -3.605 1.00 2.32 C ATOM 3 C MET A 1 -6.236 -10.193 -3.359 1.00 1.68 C ATOM 4 O MET A 1 -5.832 -9.232 -2.730 1.00 1.61 O ATOM 5 CB MET A 1 -4.986 -12.093 -2.279 1.00 2.78 C ATOM 6 CG MET A 1 -5.255 -13.600 -2.379 1.00 3.28 C ATOM 7 SD MET A 1 -5.286 -14.322 -0.716 1.00 3.83 S ATOM 8 CE MET A 1 -7.067 -14.182 -0.425 1.00 4.78 C ATOM 0 H1 MET A 1 -3.324 -11.730 -4.068 1.00 2.63 H new ATOM 0 H2 MET A 1 -4.138 -10.737 -5.179 1.00 2.63 H new ATOM 0 H3 MET A 1 -3.690 -10.123 -3.661 1.00 2.63 H new ATOM 0 HA MET A 1 -5.869 -12.076 -4.279 1.00 2.32 H new ATOM 0 HB2 MET A 1 -3.939 -11.918 -2.033 1.00 2.78 H new ATOM 0 HB3 MET A 1 -5.579 -11.662 -1.472 1.00 2.78 H new ATOM 0 HG2 MET A 1 -6.206 -13.778 -2.882 1.00 3.28 H new ATOM 0 HG3 MET A 1 -4.482 -14.079 -2.980 1.00 3.28 H new ATOM 0 HE1 MET A 1 -7.307 -14.577 0.562 1.00 4.78 H new ATOM 0 HE2 MET A 1 -7.363 -13.134 -0.478 1.00 4.78 H new ATOM 0 HE3 MET A 1 -7.605 -14.750 -1.184 1.00 4.78 H new ATOM 17 N ASP A 2 -7.456 -10.235 -3.849 1.00 1.39 N ATOM 18 CA ASP A 2 -8.410 -9.091 -3.651 1.00 0.89 C ATOM 19 C ASP A 2 -7.787 -7.769 -4.140 1.00 0.69 C ATOM 20 O ASP A 2 -7.537 -6.863 -3.366 1.00 0.75 O ATOM 21 CB ASP A 2 -8.681 -9.057 -2.140 1.00 0.83 C ATOM 22 CG ASP A 2 -10.103 -8.553 -1.876 1.00 0.92 C ATOM 23 OD1 ASP A 2 -11.029 -9.332 -2.037 1.00 1.34 O ATOM 24 OD2 ASP A 2 -10.241 -7.398 -1.510 1.00 1.20 O ATOM 0 H ASP A 2 -7.834 -11.018 -4.381 1.00 1.39 H new ATOM 0 HA ASP A 2 -9.330 -9.218 -4.222 1.00 0.89 H new ATOM 0 HB2 ASP A 2 -8.555 -10.053 -1.717 1.00 0.83 H new ATOM 0 HB3 ASP A 2 -7.958 -8.407 -1.647 1.00 0.83 H new ATOM 29 N HIS A 3 -7.535 -7.661 -5.424 1.00 0.68 N ATOM 30 CA HIS A 3 -6.923 -6.407 -5.977 1.00 0.59 C ATOM 31 C HIS A 3 -7.986 -5.320 -6.227 1.00 0.70 C ATOM 32 O HIS A 3 -7.657 -4.162 -6.400 1.00 1.02 O ATOM 33 CB HIS A 3 -6.279 -6.834 -7.300 1.00 0.83 C ATOM 34 CG HIS A 3 -4.879 -7.322 -7.044 1.00 0.85 C ATOM 35 ND1 HIS A 3 -3.784 -6.473 -7.060 1.00 0.87 N ATOM 36 CD2 HIS A 3 -4.382 -8.569 -6.757 1.00 1.49 C ATOM 37 CE1 HIS A 3 -2.692 -7.213 -6.789 1.00 1.06 C ATOM 38 NE2 HIS A 3 -3.002 -8.498 -6.596 1.00 1.51 N ATOM 0 H HIS A 3 -7.727 -8.387 -6.114 1.00 0.68 H new ATOM 0 HA HIS A 3 -6.205 -5.974 -5.280 1.00 0.59 H new ATOM 0 HB2 HIS A 3 -6.870 -7.622 -7.767 1.00 0.83 H new ATOM 0 HB3 HIS A 3 -6.261 -5.995 -7.995 1.00 0.83 H new ATOM 0 HD1 HIS A 3 -3.802 -5.470 -7.244 1.00 0.87 H new ATOM 0 HD2 HIS A 3 -4.973 -9.469 -6.669 1.00 1.49 H new ATOM 0 HE1 HIS A 3 -1.689 -6.816 -6.734 1.00 1.06 H new ATOM 46 N SER A 4 -9.249 -5.677 -6.261 1.00 0.76 N ATOM 47 CA SER A 4 -10.313 -4.652 -6.515 1.00 0.92 C ATOM 48 C SER A 4 -10.778 -3.989 -5.208 1.00 0.74 C ATOM 49 O SER A 4 -11.087 -2.813 -5.190 1.00 0.93 O ATOM 50 CB SER A 4 -11.466 -5.420 -7.166 1.00 1.22 C ATOM 51 OG SER A 4 -11.410 -5.237 -8.576 1.00 2.00 O ATOM 0 H SER A 4 -9.588 -6.629 -6.125 1.00 0.76 H new ATOM 0 HA SER A 4 -9.944 -3.846 -7.150 1.00 0.92 H new ATOM 0 HB2 SER A 4 -11.397 -6.480 -6.921 1.00 1.22 H new ATOM 0 HB3 SER A 4 -12.421 -5.065 -6.778 1.00 1.22 H new ATOM 0 HG SER A 4 -12.145 -5.728 -8.999 1.00 2.00 H new ATOM 57 N LEU A 5 -10.849 -4.724 -4.121 1.00 0.65 N ATOM 58 CA LEU A 5 -11.312 -4.110 -2.833 1.00 0.80 C ATOM 59 C LEU A 5 -10.129 -3.774 -1.909 1.00 0.71 C ATOM 60 O LEU A 5 -10.111 -2.734 -1.278 1.00 0.84 O ATOM 61 CB LEU A 5 -12.219 -5.161 -2.176 1.00 1.09 C ATOM 62 CG LEU A 5 -13.698 -4.822 -2.427 1.00 1.34 C ATOM 63 CD1 LEU A 5 -14.016 -3.423 -1.887 1.00 1.67 C ATOM 64 CD2 LEU A 5 -13.994 -4.870 -3.930 1.00 1.18 C ATOM 0 H LEU A 5 -10.609 -5.714 -4.070 1.00 0.65 H new ATOM 0 HA LEU A 5 -11.835 -3.171 -3.015 1.00 0.80 H new ATOM 0 HB2 LEU A 5 -11.992 -6.149 -2.577 1.00 1.09 H new ATOM 0 HB3 LEU A 5 -12.025 -5.200 -1.104 1.00 1.09 H new ATOM 0 HG LEU A 5 -14.320 -5.554 -1.912 1.00 1.34 H new ATOM 0 HD11 LEU A 5 -15.066 -3.192 -2.070 1.00 1.67 H new ATOM 0 HD12 LEU A 5 -13.819 -3.393 -0.815 1.00 1.67 H new ATOM 0 HD13 LEU A 5 -13.390 -2.687 -2.392 1.00 1.67 H new ATOM 0 HD21 LEU A 5 -15.043 -4.629 -4.102 1.00 1.18 H new ATOM 0 HD22 LEU A 5 -13.366 -4.145 -4.448 1.00 1.18 H new ATOM 0 HD23 LEU A 5 -13.784 -5.870 -4.310 1.00 1.18 H new ATOM 76 N ASN A 6 -9.157 -4.650 -1.802 1.00 0.63 N ATOM 77 CA ASN A 6 -7.997 -4.378 -0.891 1.00 0.60 C ATOM 78 C ASN A 6 -6.965 -3.455 -1.556 1.00 0.50 C ATOM 79 O ASN A 6 -6.581 -2.448 -0.990 1.00 0.51 O ATOM 80 CB ASN A 6 -7.381 -5.750 -0.596 1.00 0.67 C ATOM 81 CG ASN A 6 -7.143 -5.893 0.909 1.00 1.30 C ATOM 82 OD1 ASN A 6 -8.049 -6.216 1.652 1.00 1.78 O ATOM 83 ND2 ASN A 6 -5.950 -5.667 1.394 1.00 1.77 N ATOM 0 H ASN A 6 -9.116 -5.537 -2.303 1.00 0.63 H new ATOM 0 HA ASN A 6 -8.319 -3.868 0.017 1.00 0.60 H new ATOM 0 HB2 ASN A 6 -8.045 -6.541 -0.946 1.00 0.67 H new ATOM 0 HB3 ASN A 6 -6.440 -5.861 -1.135 1.00 0.67 H new ATOM 0 HD21 ASN A 6 -5.780 -5.762 2.395 1.00 1.77 H new ATOM 0 HD22 ASN A 6 -5.189 -5.396 0.771 1.00 1.77 H new ATOM 90 N SER A 7 -6.502 -3.789 -2.739 1.00 0.52 N ATOM 91 CA SER A 7 -5.481 -2.922 -3.417 1.00 0.51 C ATOM 92 C SER A 7 -6.053 -1.529 -3.714 1.00 0.46 C ATOM 93 O SER A 7 -5.372 -0.534 -3.561 1.00 0.48 O ATOM 94 CB SER A 7 -5.124 -3.642 -4.719 1.00 0.64 C ATOM 95 OG SER A 7 -3.710 -3.695 -4.853 1.00 0.84 O ATOM 0 H SER A 7 -6.784 -4.618 -3.262 1.00 0.52 H new ATOM 0 HA SER A 7 -4.606 -2.772 -2.784 1.00 0.51 H new ATOM 0 HB2 SER A 7 -5.539 -4.650 -4.716 1.00 0.64 H new ATOM 0 HB3 SER A 7 -5.562 -3.119 -5.569 1.00 0.64 H new ATOM 0 HG SER A 7 -3.477 -4.157 -5.685 1.00 0.84 H new ATOM 101 N LEU A 8 -7.290 -1.449 -4.139 1.00 0.52 N ATOM 102 CA LEU A 8 -7.896 -0.114 -4.448 1.00 0.57 C ATOM 103 C LEU A 8 -8.026 0.734 -3.176 1.00 0.52 C ATOM 104 O LEU A 8 -7.680 1.901 -3.167 1.00 0.59 O ATOM 105 CB LEU A 8 -9.276 -0.423 -5.032 1.00 0.72 C ATOM 106 CG LEU A 8 -9.564 0.527 -6.199 1.00 0.94 C ATOM 107 CD1 LEU A 8 -9.501 -0.248 -7.517 1.00 1.57 C ATOM 108 CD2 LEU A 8 -10.962 1.133 -6.030 1.00 1.41 C ATOM 0 H LEU A 8 -7.906 -2.248 -4.286 1.00 0.52 H new ATOM 0 HA LEU A 8 -7.279 0.458 -5.141 1.00 0.57 H new ATOM 0 HB2 LEU A 8 -9.314 -1.457 -5.374 1.00 0.72 H new ATOM 0 HB3 LEU A 8 -10.041 -0.313 -4.263 1.00 0.72 H new ATOM 0 HG LEU A 8 -8.820 1.324 -6.211 1.00 0.94 H new ATOM 0 HD11 LEU A 8 -9.706 0.428 -8.347 1.00 1.57 H new ATOM 0 HD12 LEU A 8 -8.508 -0.680 -7.638 1.00 1.57 H new ATOM 0 HD13 LEU A 8 -10.244 -1.045 -7.506 1.00 1.57 H new ATOM 0 HD21 LEU A 8 -11.168 1.809 -6.860 1.00 1.41 H new ATOM 0 HD22 LEU A 8 -11.705 0.336 -6.018 1.00 1.41 H new ATOM 0 HD23 LEU A 8 -11.008 1.686 -5.092 1.00 1.41 H new ATOM 120 N ASN A 9 -8.519 0.160 -2.103 1.00 0.51 N ATOM 121 CA ASN A 9 -8.668 0.938 -0.832 1.00 0.54 C ATOM 122 C ASN A 9 -7.295 1.388 -0.315 1.00 0.46 C ATOM 123 O ASN A 9 -7.124 2.520 0.098 1.00 0.51 O ATOM 124 CB ASN A 9 -9.325 -0.025 0.162 1.00 0.62 C ATOM 125 CG ASN A 9 -10.009 0.776 1.272 1.00 1.11 C ATOM 126 OD1 ASN A 9 -11.029 1.397 1.047 1.00 1.50 O ATOM 127 ND2 ASN A 9 -9.489 0.786 2.470 1.00 1.71 N ATOM 0 H ASN A 9 -8.824 -0.812 -2.053 1.00 0.51 H new ATOM 0 HA ASN A 9 -9.264 1.839 -0.976 1.00 0.54 H new ATOM 0 HB2 ASN A 9 -10.054 -0.652 -0.351 1.00 0.62 H new ATOM 0 HB3 ASN A 9 -8.575 -0.691 0.589 1.00 0.62 H new ATOM 0 HD21 ASN A 9 -9.939 1.315 3.217 1.00 1.71 H new ATOM 0 HD22 ASN A 9 -8.633 0.265 2.659 1.00 1.71 H new ATOM 134 N ASN A 10 -6.317 0.514 -0.343 1.00 0.41 N ATOM 135 CA ASN A 10 -4.953 0.891 0.140 1.00 0.37 C ATOM 136 C ASN A 10 -4.342 1.961 -0.776 1.00 0.32 C ATOM 137 O ASN A 10 -3.844 2.966 -0.314 1.00 0.35 O ATOM 138 CB ASN A 10 -4.129 -0.400 0.081 1.00 0.40 C ATOM 139 CG ASN A 10 -2.694 -0.116 0.539 1.00 0.49 C ATOM 140 OD1 ASN A 10 -1.797 0.236 -0.342 1.00 0.65 O flip ATOM 141 ND2 ASN A 10 -2.388 -0.215 1.711 1.00 0.60 N flip ATOM 0 H ASN A 10 -6.406 -0.445 -0.680 1.00 0.41 H new ATOM 0 HA ASN A 10 -4.978 1.309 1.147 1.00 0.37 H new ATOM 0 HB2 ASN A 10 -4.581 -1.161 0.717 1.00 0.40 H new ATOM 0 HB3 ASN A 10 -4.126 -0.795 -0.935 1.00 0.40 H new ATOM 0 HD21 ASN A 10 -3.089 -0.490 2.400 1.00 0.60 H new ATOM 0 HD22 ASN A 10 -1.431 -0.023 2.006 1.00 0.60 H new ATOM 148 N PHE A 11 -4.378 1.743 -2.071 1.00 0.32 N ATOM 149 CA PHE A 11 -3.795 2.736 -3.032 1.00 0.32 C ATOM 150 C PHE A 11 -4.383 4.137 -2.811 1.00 0.33 C ATOM 151 O PHE A 11 -3.681 5.123 -2.891 1.00 0.38 O ATOM 152 CB PHE A 11 -4.178 2.214 -4.422 1.00 0.38 C ATOM 153 CG PHE A 11 -3.261 2.811 -5.467 1.00 0.34 C ATOM 154 CD1 PHE A 11 -3.311 4.183 -5.748 1.00 0.39 C ATOM 155 CD2 PHE A 11 -2.364 1.990 -6.157 1.00 0.39 C ATOM 156 CE1 PHE A 11 -2.463 4.730 -6.717 1.00 0.41 C ATOM 157 CE2 PHE A 11 -1.518 2.537 -7.127 1.00 0.41 C ATOM 158 CZ PHE A 11 -1.567 3.907 -7.408 1.00 0.39 C ATOM 0 H PHE A 11 -4.788 0.916 -2.505 1.00 0.32 H new ATOM 0 HA PHE A 11 -2.717 2.831 -2.903 1.00 0.32 H new ATOM 0 HB2 PHE A 11 -4.109 1.126 -4.443 1.00 0.38 H new ATOM 0 HB3 PHE A 11 -5.213 2.472 -4.644 1.00 0.38 H new ATOM 0 HD1 PHE A 11 -4.004 4.818 -5.216 1.00 0.39 H new ATOM 0 HD2 PHE A 11 -2.324 0.933 -5.941 1.00 0.39 H new ATOM 0 HE1 PHE A 11 -2.500 5.788 -6.932 1.00 0.41 H new ATOM 0 HE2 PHE A 11 -0.826 1.901 -7.660 1.00 0.41 H new ATOM 0 HZ PHE A 11 -0.914 4.329 -8.158 1.00 0.39 H new ATOM 168 N ASP A 12 -5.663 4.232 -2.548 1.00 0.38 N ATOM 169 CA ASP A 12 -6.297 5.573 -2.338 1.00 0.44 C ATOM 170 C ASP A 12 -5.697 6.288 -1.118 1.00 0.40 C ATOM 171 O ASP A 12 -5.154 7.371 -1.235 1.00 0.41 O ATOM 172 CB ASP A 12 -7.786 5.282 -2.114 1.00 0.53 C ATOM 173 CG ASP A 12 -8.622 6.427 -2.692 1.00 1.15 C ATOM 174 OD1 ASP A 12 -8.977 6.346 -3.856 1.00 1.56 O ATOM 175 OD2 ASP A 12 -8.892 7.365 -1.960 1.00 1.72 O ATOM 0 H ASP A 12 -6.298 3.438 -2.469 1.00 0.38 H new ATOM 0 HA ASP A 12 -6.130 6.232 -3.190 1.00 0.44 H new ATOM 0 HB2 ASP A 12 -8.059 4.341 -2.591 1.00 0.53 H new ATOM 0 HB3 ASP A 12 -7.990 5.170 -1.049 1.00 0.53 H new ATOM 180 N PHE A 13 -5.797 5.697 0.050 1.00 0.41 N ATOM 181 CA PHE A 13 -5.243 6.352 1.280 1.00 0.42 C ATOM 182 C PHE A 13 -3.712 6.458 1.208 1.00 0.35 C ATOM 183 O PHE A 13 -3.124 7.376 1.752 1.00 0.38 O ATOM 184 CB PHE A 13 -5.715 5.468 2.454 1.00 0.48 C ATOM 185 CG PHE A 13 -4.556 4.751 3.127 1.00 0.44 C ATOM 186 CD1 PHE A 13 -3.715 5.443 4.011 1.00 0.50 C ATOM 187 CD2 PHE A 13 -4.345 3.386 2.889 1.00 0.44 C ATOM 188 CE1 PHE A 13 -2.664 4.773 4.648 1.00 0.52 C ATOM 189 CE2 PHE A 13 -3.299 2.718 3.532 1.00 0.46 C ATOM 190 CZ PHE A 13 -2.459 3.410 4.411 1.00 0.49 C ATOM 0 H PHE A 13 -6.238 4.790 0.205 1.00 0.41 H new ATOM 0 HA PHE A 13 -5.593 7.378 1.396 1.00 0.42 H new ATOM 0 HB2 PHE A 13 -6.234 6.085 3.187 1.00 0.48 H new ATOM 0 HB3 PHE A 13 -6.433 4.734 2.089 1.00 0.48 H new ATOM 0 HD1 PHE A 13 -3.879 6.494 4.200 1.00 0.50 H new ATOM 0 HD2 PHE A 13 -4.991 2.850 2.209 1.00 0.44 H new ATOM 0 HE1 PHE A 13 -2.012 5.308 5.322 1.00 0.52 H new ATOM 0 HE2 PHE A 13 -3.139 1.666 3.350 1.00 0.46 H new ATOM 0 HZ PHE A 13 -1.652 2.891 4.907 1.00 0.49 H new ATOM 200 N LEU A 14 -3.056 5.538 0.549 1.00 0.31 N ATOM 201 CA LEU A 14 -1.571 5.621 0.466 1.00 0.27 C ATOM 202 C LEU A 14 -1.138 6.534 -0.680 1.00 0.25 C ATOM 203 O LEU A 14 -0.034 7.023 -0.684 1.00 0.28 O ATOM 204 CB LEU A 14 -1.074 4.192 0.230 1.00 0.27 C ATOM 205 CG LEU A 14 -0.002 3.788 1.264 1.00 0.37 C ATOM 206 CD1 LEU A 14 0.411 4.965 2.159 1.00 0.67 C ATOM 207 CD2 LEU A 14 -0.564 2.669 2.136 1.00 0.47 C ATOM 0 H LEU A 14 -3.480 4.743 0.071 1.00 0.31 H new ATOM 0 HA LEU A 14 -1.152 6.043 1.380 1.00 0.27 H new ATOM 0 HB2 LEU A 14 -1.914 3.500 0.286 1.00 0.27 H new ATOM 0 HB3 LEU A 14 -0.660 4.111 -0.775 1.00 0.27 H new ATOM 0 HG LEU A 14 0.885 3.458 0.723 1.00 0.37 H new ATOM 0 HD11 LEU A 14 1.167 4.633 2.871 1.00 0.67 H new ATOM 0 HD12 LEU A 14 0.820 5.765 1.542 1.00 0.67 H new ATOM 0 HD13 LEU A 14 -0.460 5.333 2.701 1.00 0.67 H new ATOM 0 HD21 LEU A 14 0.182 2.372 2.873 1.00 0.47 H new ATOM 0 HD22 LEU A 14 -1.459 3.022 2.648 1.00 0.47 H new ATOM 0 HD23 LEU A 14 -0.817 1.813 1.511 1.00 0.47 H new ATOM 219 N ALA A 15 -1.990 6.784 -1.644 1.00 0.27 N ATOM 220 CA ALA A 15 -1.589 7.690 -2.764 1.00 0.29 C ATOM 221 C ALA A 15 -1.255 9.072 -2.187 1.00 0.31 C ATOM 222 O ALA A 15 -0.255 9.677 -2.533 1.00 0.33 O ATOM 223 CB ALA A 15 -2.807 7.765 -3.690 1.00 0.37 C ATOM 0 H ALA A 15 -2.935 6.405 -1.704 1.00 0.27 H new ATOM 0 HA ALA A 15 -0.712 7.333 -3.304 1.00 0.29 H new ATOM 0 HB1 ALA A 15 -2.582 8.415 -4.535 1.00 0.37 H new ATOM 0 HB2 ALA A 15 -3.049 6.767 -4.054 1.00 0.37 H new ATOM 0 HB3 ALA A 15 -3.658 8.167 -3.140 1.00 0.37 H new ATOM 229 N ARG A 16 -2.077 9.556 -1.284 1.00 0.34 N ATOM 230 CA ARG A 16 -1.811 10.885 -0.646 1.00 0.38 C ATOM 231 C ARG A 16 -0.606 10.780 0.306 1.00 0.34 C ATOM 232 O ARG A 16 0.177 11.704 0.426 1.00 0.37 O ATOM 233 CB ARG A 16 -3.094 11.236 0.131 1.00 0.45 C ATOM 234 CG ARG A 16 -3.305 10.232 1.274 1.00 0.46 C ATOM 235 CD ARG A 16 -4.801 10.054 1.571 1.00 0.53 C ATOM 236 NE ARG A 16 -5.429 9.686 0.269 1.00 0.58 N ATOM 237 CZ ARG A 16 -6.608 10.156 -0.045 1.00 0.76 C ATOM 238 NH1 ARG A 16 -7.686 9.544 0.372 1.00 1.00 N ATOM 239 NH2 ARG A 16 -6.707 11.237 -0.776 1.00 1.02 N ATOM 0 H ARG A 16 -2.923 9.086 -0.961 1.00 0.34 H new ATOM 0 HA ARG A 16 -1.571 11.653 -1.382 1.00 0.38 H new ATOM 0 HB2 ARG A 16 -3.021 12.247 0.532 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -3.952 11.221 -0.541 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -2.865 9.271 1.006 1.00 0.46 H new ATOM 0 HG3 ARG A 16 -2.790 10.580 2.170 1.00 0.46 H new ATOM 0 HD2 ARG A 16 -4.962 9.276 2.317 1.00 0.53 H new ATOM 0 HD3 ARG A 16 -5.233 10.972 1.969 1.00 0.53 H new ATOM 0 HE ARG A 16 -4.938 9.067 -0.377 1.00 0.58 H new ATOM 0 HH11 ARG A 16 -7.606 8.701 0.941 1.00 1.00 H new ATOM 0 HH12 ARG A 16 -8.607 9.909 0.128 1.00 1.00 H new ATOM 0 HH21 ARG A 16 -5.865 11.712 -1.100 1.00 1.02 H new ATOM 0 HH22 ARG A 16 -7.626 11.604 -1.021 1.00 1.02 H new ATOM 253 N SER A 17 -0.449 9.657 0.977 1.00 0.32 N ATOM 254 CA SER A 17 0.707 9.493 1.915 1.00 0.32 C ATOM 255 C SER A 17 1.991 9.153 1.140 1.00 0.27 C ATOM 256 O SER A 17 3.078 9.486 1.564 1.00 0.33 O ATOM 257 CB SER A 17 0.315 8.335 2.834 1.00 0.35 C ATOM 258 OG SER A 17 0.792 8.597 4.148 1.00 0.77 O ATOM 0 H SER A 17 -1.071 8.851 0.913 1.00 0.32 H new ATOM 0 HA SER A 17 0.910 10.407 2.472 1.00 0.32 H new ATOM 0 HB2 SER A 17 -0.768 8.215 2.845 1.00 0.35 H new ATOM 0 HB3 SER A 17 0.736 7.401 2.461 1.00 0.35 H new ATOM 0 HG SER A 17 0.541 7.858 4.741 1.00 0.77 H new ATOM 264 N PHE A 18 1.868 8.495 0.009 1.00 0.24 N ATOM 265 CA PHE A 18 3.075 8.131 -0.803 1.00 0.22 C ATOM 266 C PHE A 18 3.861 9.397 -1.161 1.00 0.23 C ATOM 267 O PHE A 18 5.057 9.479 -0.948 1.00 0.27 O ATOM 268 CB PHE A 18 2.524 7.474 -2.075 1.00 0.22 C ATOM 269 CG PHE A 18 2.665 5.971 -1.981 1.00 0.23 C ATOM 270 CD1 PHE A 18 2.408 5.313 -0.772 1.00 0.62 C ATOM 271 CD2 PHE A 18 3.053 5.234 -3.105 1.00 0.49 C ATOM 272 CE1 PHE A 18 2.542 3.924 -0.688 1.00 0.65 C ATOM 273 CE2 PHE A 18 3.182 3.844 -3.019 1.00 0.49 C ATOM 274 CZ PHE A 18 2.928 3.191 -1.811 1.00 0.30 C ATOM 0 H PHE A 18 0.978 8.193 -0.388 1.00 0.24 H new ATOM 0 HA PHE A 18 3.750 7.467 -0.263 1.00 0.22 H new ATOM 0 HB2 PHE A 18 1.476 7.742 -2.208 1.00 0.22 H new ATOM 0 HB3 PHE A 18 3.061 7.844 -2.948 1.00 0.22 H new ATOM 0 HD1 PHE A 18 2.106 5.879 0.097 1.00 0.62 H new ATOM 0 HD2 PHE A 18 3.253 5.738 -4.039 1.00 0.49 H new ATOM 0 HE1 PHE A 18 2.347 3.418 0.246 1.00 0.65 H new ATOM 0 HE2 PHE A 18 3.478 3.275 -3.888 1.00 0.49 H new ATOM 0 HZ PHE A 18 3.030 2.118 -1.746 1.00 0.30 H new ATOM 284 N ALA A 19 3.185 10.390 -1.696 1.00 0.24 N ATOM 285 CA ALA A 19 3.872 11.667 -2.064 1.00 0.27 C ATOM 286 C ALA A 19 4.356 12.389 -0.797 1.00 0.26 C ATOM 287 O ALA A 19 5.410 12.996 -0.785 1.00 0.32 O ATOM 288 CB ALA A 19 2.811 12.501 -2.784 1.00 0.31 C ATOM 0 H ALA A 19 2.184 10.368 -1.893 1.00 0.24 H new ATOM 0 HA ALA A 19 4.748 11.498 -2.691 1.00 0.27 H new ATOM 0 HB1 ALA A 19 3.242 13.456 -3.086 1.00 0.31 H new ATOM 0 HB2 ALA A 19 2.464 11.964 -3.667 1.00 0.31 H new ATOM 0 HB3 ALA A 19 1.970 12.678 -2.113 1.00 0.31 H new ATOM 294 N ARG A 20 3.591 12.319 0.272 1.00 0.27 N ATOM 295 CA ARG A 20 3.999 12.992 1.548 1.00 0.29 C ATOM 296 C ARG A 20 5.235 12.301 2.143 1.00 0.28 C ATOM 297 O ARG A 20 6.143 12.951 2.628 1.00 0.35 O ATOM 298 CB ARG A 20 2.797 12.839 2.485 1.00 0.33 C ATOM 299 CG ARG A 20 2.891 13.869 3.614 1.00 0.48 C ATOM 300 CD ARG A 20 1.712 13.688 4.574 1.00 0.61 C ATOM 301 NE ARG A 20 2.248 12.869 5.699 1.00 0.74 N ATOM 302 CZ ARG A 20 1.865 11.628 5.848 1.00 0.81 C ATOM 303 NH1 ARG A 20 0.723 11.360 6.428 1.00 1.11 N ATOM 304 NH2 ARG A 20 2.623 10.654 5.415 1.00 0.88 N ATOM 0 H ARG A 20 2.701 11.823 0.313 1.00 0.27 H new ATOM 0 HA ARG A 20 4.263 14.038 1.393 1.00 0.29 H new ATOM 0 HB2 ARG A 20 1.870 12.978 1.929 1.00 0.33 H new ATOM 0 HB3 ARG A 20 2.772 11.831 2.900 1.00 0.33 H new ATOM 0 HG2 ARG A 20 3.832 13.750 4.151 1.00 0.48 H new ATOM 0 HG3 ARG A 20 2.885 14.878 3.201 1.00 0.48 H new ATOM 0 HD2 ARG A 20 1.341 14.650 4.928 1.00 0.61 H new ATOM 0 HD3 ARG A 20 0.878 13.186 4.084 1.00 0.61 H new ATOM 0 HE ARG A 20 2.915 13.278 6.354 1.00 0.74 H new ATOM 0 HH11 ARG A 20 0.131 12.120 6.764 1.00 1.11 H new ATOM 0 HH12 ARG A 20 0.425 10.391 6.544 1.00 1.11 H new ATOM 0 HH21 ARG A 20 3.512 10.863 4.961 1.00 0.88 H new ATOM 0 HH22 ARG A 20 2.325 9.685 5.531 1.00 0.88 H new ATOM 318 N MET A 21 5.275 10.990 2.097 1.00 0.28 N ATOM 319 CA MET A 21 6.451 10.243 2.647 1.00 0.29 C ATOM 320 C MET A 21 7.716 10.567 1.838 1.00 0.30 C ATOM 321 O MET A 21 8.820 10.459 2.338 1.00 0.35 O ATOM 322 CB MET A 21 6.091 8.760 2.505 1.00 0.35 C ATOM 323 CG MET A 21 5.016 8.385 3.529 1.00 0.41 C ATOM 324 SD MET A 21 5.750 7.358 4.825 1.00 0.71 S ATOM 325 CE MET A 21 4.229 6.540 5.361 1.00 1.22 C ATOM 0 H MET A 21 4.541 10.403 1.701 1.00 0.28 H new ATOM 0 HA MET A 21 6.657 10.514 3.682 1.00 0.29 H new ATOM 0 HB2 MET A 21 5.731 8.559 1.496 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.979 8.145 2.655 1.00 0.35 H new ATOM 0 HG2 MET A 21 4.584 9.286 3.965 1.00 0.41 H new ATOM 0 HG3 MET A 21 4.204 7.847 3.040 1.00 0.41 H new ATOM 0 HE1 MET A 21 4.455 5.847 6.172 1.00 1.22 H new ATOM 0 HE2 MET A 21 3.517 7.288 5.710 1.00 1.22 H new ATOM 0 HE3 MET A 21 3.797 5.991 4.524 1.00 1.22 H new ATOM 335 N HIS A 22 7.560 10.969 0.596 1.00 0.30 N ATOM 336 CA HIS A 22 8.747 11.312 -0.249 1.00 0.35 C ATOM 337 C HIS A 22 9.553 12.446 0.401 1.00 0.36 C ATOM 338 O HIS A 22 10.769 12.418 0.421 1.00 0.46 O ATOM 339 CB HIS A 22 8.161 11.765 -1.590 1.00 0.42 C ATOM 340 CG HIS A 22 9.231 11.735 -2.646 1.00 0.37 C ATOM 341 ND1 HIS A 22 10.193 12.727 -2.753 1.00 0.65 N ATOM 342 CD2 HIS A 22 9.502 10.841 -3.651 1.00 0.34 C ATOM 343 CE1 HIS A 22 10.991 12.408 -3.787 1.00 0.67 C ATOM 344 NE2 HIS A 22 10.613 11.267 -4.371 1.00 0.44 N ATOM 0 H HIS A 22 6.658 11.074 0.132 1.00 0.30 H new ATOM 0 HA HIS A 22 9.428 10.469 -0.367 1.00 0.35 H new ATOM 0 HB2 HIS A 22 7.336 11.113 -1.876 1.00 0.42 H new ATOM 0 HB3 HIS A 22 7.755 12.772 -1.499 1.00 0.42 H new ATOM 0 HD2 HIS A 22 8.938 9.942 -3.852 1.00 0.34 H new ATOM 0 HE1 HIS A 22 11.835 13.002 -4.107 1.00 0.67 H new ATOM 0 HE2 HIS A 22 11.046 10.808 -5.172 1.00 0.44 H new ATOM 352 N ALA A 23 8.880 13.436 0.935 1.00 0.37 N ATOM 353 CA ALA A 23 9.597 14.573 1.592 1.00 0.46 C ATOM 354 C ALA A 23 10.004 14.198 3.025 1.00 0.45 C ATOM 355 O ALA A 23 11.025 14.638 3.519 1.00 0.58 O ATOM 356 CB ALA A 23 8.588 15.722 1.611 1.00 0.54 C ATOM 0 H ALA A 23 7.862 13.506 0.944 1.00 0.37 H new ATOM 0 HA ALA A 23 10.512 14.838 1.062 1.00 0.46 H new ATOM 0 HB1 ALA A 23 9.041 16.596 2.079 1.00 0.54 H new ATOM 0 HB2 ALA A 23 8.297 15.968 0.590 1.00 0.54 H new ATOM 0 HB3 ALA A 23 7.706 15.423 2.178 1.00 0.54 H new ATOM 362 N GLU A 24 9.212 13.393 3.693 1.00 0.39 N ATOM 363 CA GLU A 24 9.547 12.992 5.098 1.00 0.46 C ATOM 364 C GLU A 24 10.730 12.010 5.122 1.00 0.45 C ATOM 365 O GLU A 24 11.466 11.946 6.087 1.00 0.55 O ATOM 366 CB GLU A 24 8.281 12.313 5.628 1.00 0.48 C ATOM 367 CG GLU A 24 7.179 13.360 5.833 1.00 0.54 C ATOM 368 CD GLU A 24 5.860 12.663 6.186 1.00 0.61 C ATOM 369 OE1 GLU A 24 5.409 11.846 5.398 1.00 0.67 O ATOM 370 OE2 GLU A 24 5.320 12.960 7.240 1.00 0.85 O ATOM 0 H GLU A 24 8.347 12.996 3.326 1.00 0.39 H new ATOM 0 HA GLU A 24 9.842 13.849 5.703 1.00 0.46 H new ATOM 0 HB2 GLU A 24 7.945 11.550 4.926 1.00 0.48 H new ATOM 0 HB3 GLU A 24 8.495 11.807 6.570 1.00 0.48 H new ATOM 0 HG2 GLU A 24 7.462 14.048 6.630 1.00 0.54 H new ATOM 0 HG3 GLU A 24 7.056 13.954 4.927 1.00 0.54 H new ATOM 377 N GLY A 25 10.918 11.247 4.070 1.00 0.38 N ATOM 378 CA GLY A 25 12.052 10.273 4.033 1.00 0.43 C ATOM 379 C GLY A 25 11.676 9.000 4.802 1.00 0.44 C ATOM 380 O GLY A 25 12.510 8.391 5.447 1.00 0.65 O ATOM 0 H GLY A 25 10.333 11.258 3.235 1.00 0.38 H new ATOM 0 HA2 GLY A 25 12.296 10.025 3.000 1.00 0.43 H new ATOM 0 HA3 GLY A 25 12.943 10.723 4.471 1.00 0.43 H new ATOM 384 N ARG A 26 10.432 8.588 4.732 1.00 0.34 N ATOM 385 CA ARG A 26 10.001 7.348 5.451 1.00 0.35 C ATOM 386 C ARG A 26 9.772 6.216 4.441 1.00 0.33 C ATOM 387 O ARG A 26 9.525 6.476 3.281 1.00 0.35 O ATOM 388 CB ARG A 26 8.690 7.725 6.146 1.00 0.36 C ATOM 389 CG ARG A 26 8.994 8.373 7.500 1.00 0.60 C ATOM 390 CD ARG A 26 7.724 8.389 8.358 1.00 0.63 C ATOM 391 NE ARG A 26 6.931 9.551 7.863 1.00 0.64 N ATOM 392 CZ ARG A 26 6.193 10.240 8.693 1.00 1.13 C ATOM 393 NH1 ARG A 26 6.721 11.228 9.371 1.00 1.68 N ATOM 394 NH2 ARG A 26 4.928 9.940 8.846 1.00 1.56 N ATOM 0 H ARG A 26 9.695 9.059 4.206 1.00 0.34 H new ATOM 0 HA ARG A 26 10.748 6.997 6.163 1.00 0.35 H new ATOM 0 HB2 ARG A 26 8.121 8.414 5.522 1.00 0.36 H new ATOM 0 HB3 ARG A 26 8.073 6.838 6.287 1.00 0.36 H new ATOM 0 HG2 ARG A 26 9.783 7.820 8.010 1.00 0.60 H new ATOM 0 HG3 ARG A 26 9.360 9.389 7.354 1.00 0.60 H new ATOM 0 HD2 ARG A 26 7.166 7.458 8.253 1.00 0.63 H new ATOM 0 HD3 ARG A 26 7.965 8.499 9.415 1.00 0.63 H new ATOM 0 HE ARG A 26 6.965 9.808 6.877 1.00 0.64 H new ATOM 0 HH11 ARG A 26 7.707 11.459 9.251 1.00 1.68 H new ATOM 0 HH12 ARG A 26 6.146 11.766 10.019 1.00 1.68 H new ATOM 0 HH21 ARG A 26 4.519 9.169 8.318 1.00 1.56 H new ATOM 0 HH22 ARG A 26 4.351 10.477 9.494 1.00 1.56 H new ATOM 408 N PRO A 27 9.865 4.992 4.913 1.00 0.32 N ATOM 409 CA PRO A 27 9.671 3.815 4.024 1.00 0.31 C ATOM 410 C PRO A 27 8.202 3.685 3.599 1.00 0.31 C ATOM 411 O PRO A 27 7.303 3.656 4.419 1.00 0.38 O ATOM 412 CB PRO A 27 10.106 2.633 4.885 1.00 0.35 C ATOM 413 CG PRO A 27 9.930 3.096 6.293 1.00 0.37 C ATOM 414 CD PRO A 27 10.148 4.589 6.297 1.00 0.36 C ATOM 0 HA PRO A 27 10.239 3.887 3.096 1.00 0.31 H new ATOM 0 HB2 PRO A 27 9.499 1.751 4.681 1.00 0.35 H new ATOM 0 HB3 PRO A 27 11.142 2.360 4.686 1.00 0.35 H new ATOM 0 HG2 PRO A 27 8.932 2.851 6.658 1.00 0.37 H new ATOM 0 HG3 PRO A 27 10.641 2.601 6.954 1.00 0.37 H new ATOM 0 HD2 PRO A 27 9.483 5.088 7.002 1.00 0.36 H new ATOM 0 HD3 PRO A 27 11.168 4.843 6.586 1.00 0.36 H new ATOM 422 N VAL A 28 7.967 3.611 2.315 1.00 0.32 N ATOM 423 CA VAL A 28 6.572 3.484 1.790 1.00 0.33 C ATOM 424 C VAL A 28 6.451 2.183 0.994 1.00 0.34 C ATOM 425 O VAL A 28 7.270 1.902 0.139 1.00 0.37 O ATOM 426 CB VAL A 28 6.378 4.700 0.873 1.00 0.33 C ATOM 427 CG1 VAL A 28 4.890 4.964 0.695 1.00 0.42 C ATOM 428 CG2 VAL A 28 7.024 5.943 1.496 1.00 0.34 C ATOM 0 H VAL A 28 8.691 3.633 1.597 1.00 0.32 H new ATOM 0 HA VAL A 28 5.822 3.457 2.581 1.00 0.33 H new ATOM 0 HB VAL A 28 6.845 4.491 -0.090 1.00 0.33 H new ATOM 0 HG11 VAL A 28 4.749 5.827 0.044 1.00 0.42 H new ATOM 0 HG12 VAL A 28 4.417 4.090 0.247 1.00 0.42 H new ATOM 0 HG13 VAL A 28 4.437 5.164 1.666 1.00 0.42 H new ATOM 0 HG21 VAL A 28 6.879 6.798 0.836 1.00 0.34 H new ATOM 0 HG22 VAL A 28 6.562 6.148 2.462 1.00 0.34 H new ATOM 0 HG23 VAL A 28 8.091 5.768 1.634 1.00 0.34 H new ATOM 438 N ASP A 29 5.451 1.379 1.269 1.00 0.36 N ATOM 439 CA ASP A 29 5.314 0.095 0.516 1.00 0.37 C ATOM 440 C ASP A 29 4.848 0.376 -0.917 1.00 0.33 C ATOM 441 O ASP A 29 3.665 0.335 -1.226 1.00 0.33 O ATOM 442 CB ASP A 29 4.257 -0.709 1.285 1.00 0.42 C ATOM 443 CG ASP A 29 4.485 -2.207 1.065 1.00 0.48 C ATOM 444 OD1 ASP A 29 4.343 -2.653 -0.062 1.00 0.61 O ATOM 445 OD2 ASP A 29 4.797 -2.885 2.030 1.00 0.59 O ATOM 0 H ASP A 29 4.734 1.554 1.973 1.00 0.36 H new ATOM 0 HA ASP A 29 6.257 -0.447 0.443 1.00 0.37 H new ATOM 0 HB2 ASP A 29 4.312 -0.476 2.348 1.00 0.42 H new ATOM 0 HB3 ASP A 29 3.258 -0.430 0.948 1.00 0.42 H new ATOM 450 N ILE A 30 5.777 0.636 -1.803 1.00 0.31 N ATOM 451 CA ILE A 30 5.396 0.907 -3.218 1.00 0.31 C ATOM 452 C ILE A 30 4.765 -0.343 -3.826 1.00 0.34 C ATOM 453 O ILE A 30 3.851 -0.251 -4.616 1.00 0.38 O ATOM 454 CB ILE A 30 6.694 1.274 -3.942 1.00 0.33 C ATOM 455 CG1 ILE A 30 7.133 2.685 -3.524 1.00 0.30 C ATOM 456 CG2 ILE A 30 6.463 1.242 -5.458 1.00 0.40 C ATOM 457 CD1 ILE A 30 6.134 3.721 -4.049 1.00 0.33 C ATOM 0 H ILE A 30 6.777 0.672 -1.607 1.00 0.31 H new ATOM 0 HA ILE A 30 4.666 1.712 -3.301 1.00 0.31 H new ATOM 0 HB ILE A 30 7.471 0.557 -3.677 1.00 0.33 H new ATOM 0 HG12 ILE A 30 7.198 2.748 -2.438 1.00 0.30 H new ATOM 0 HG13 ILE A 30 8.128 2.896 -3.915 1.00 0.30 H new ATOM 0 HG21 ILE A 30 7.388 1.503 -5.973 1.00 0.40 H new ATOM 0 HG22 ILE A 30 6.151 0.241 -5.758 1.00 0.40 H new ATOM 0 HG23 ILE A 30 5.685 1.958 -5.723 1.00 0.40 H new ATOM 0 HD11 ILE A 30 6.453 4.719 -3.748 1.00 0.33 H new ATOM 0 HD12 ILE A 30 6.091 3.666 -5.137 1.00 0.33 H new ATOM 0 HD13 ILE A 30 5.146 3.516 -3.636 1.00 0.33 H new ATOM 469 N LEU A 31 5.242 -1.510 -3.449 1.00 0.36 N ATOM 470 CA LEU A 31 4.663 -2.777 -3.992 1.00 0.40 C ATOM 471 C LEU A 31 3.140 -2.750 -3.850 1.00 0.41 C ATOM 472 O LEU A 31 2.421 -3.119 -4.760 1.00 0.45 O ATOM 473 CB LEU A 31 5.293 -3.899 -3.146 1.00 0.45 C ATOM 474 CG LEU A 31 4.540 -5.227 -3.338 1.00 0.49 C ATOM 475 CD1 LEU A 31 3.262 -5.224 -2.491 1.00 0.51 C ATOM 476 CD2 LEU A 31 4.180 -5.420 -4.818 1.00 0.51 C ATOM 0 H LEU A 31 6.008 -1.635 -2.788 1.00 0.36 H new ATOM 0 HA LEU A 31 4.873 -2.921 -5.052 1.00 0.40 H new ATOM 0 HB2 LEU A 31 6.339 -4.026 -3.426 1.00 0.45 H new ATOM 0 HB3 LEU A 31 5.277 -3.617 -2.093 1.00 0.45 H new ATOM 0 HG LEU A 31 5.182 -6.048 -3.020 1.00 0.49 H new ATOM 0 HD11 LEU A 31 2.731 -6.166 -2.630 1.00 0.51 H new ATOM 0 HD12 LEU A 31 3.523 -5.106 -1.439 1.00 0.51 H new ATOM 0 HD13 LEU A 31 2.622 -4.398 -2.801 1.00 0.51 H new ATOM 0 HD21 LEU A 31 3.647 -6.363 -4.943 1.00 0.51 H new ATOM 0 HD22 LEU A 31 3.545 -4.598 -5.148 1.00 0.51 H new ATOM 0 HD23 LEU A 31 5.092 -5.436 -5.415 1.00 0.51 H new ATOM 488 N ALA A 32 2.646 -2.286 -2.728 1.00 0.41 N ATOM 489 CA ALA A 32 1.167 -2.195 -2.535 1.00 0.45 C ATOM 490 C ALA A 32 0.554 -1.446 -3.723 1.00 0.44 C ATOM 491 O ALA A 32 -0.494 -1.799 -4.227 1.00 0.50 O ATOM 492 CB ALA A 32 0.999 -1.385 -1.252 1.00 0.45 C ATOM 0 H ALA A 32 3.205 -1.966 -1.937 1.00 0.41 H new ATOM 0 HA ALA A 32 0.680 -3.168 -2.470 1.00 0.45 H new ATOM 0 HB1 ALA A 32 -0.062 -1.268 -1.032 1.00 0.45 H new ATOM 0 HB2 ALA A 32 1.485 -1.905 -0.427 1.00 0.45 H new ATOM 0 HB3 ALA A 32 1.454 -0.403 -1.380 1.00 0.45 H new ATOM 498 N VAL A 33 1.229 -0.416 -4.166 1.00 0.41 N ATOM 499 CA VAL A 33 0.737 0.388 -5.328 1.00 0.43 C ATOM 500 C VAL A 33 1.052 -0.309 -6.670 1.00 0.46 C ATOM 501 O VAL A 33 0.422 -0.034 -7.674 1.00 0.55 O ATOM 502 CB VAL A 33 1.491 1.717 -5.190 1.00 0.42 C ATOM 503 CG1 VAL A 33 1.689 2.383 -6.557 1.00 0.43 C ATOM 504 CG2 VAL A 33 0.681 2.650 -4.286 1.00 0.40 C ATOM 0 H VAL A 33 2.111 -0.093 -3.768 1.00 0.41 H new ATOM 0 HA VAL A 33 -0.345 0.517 -5.326 1.00 0.43 H new ATOM 0 HB VAL A 33 2.473 1.521 -4.759 1.00 0.42 H new ATOM 0 HG11 VAL A 33 2.226 3.323 -6.429 1.00 0.43 H new ATOM 0 HG12 VAL A 33 2.265 1.721 -7.204 1.00 0.43 H new ATOM 0 HG13 VAL A 33 0.717 2.579 -7.010 1.00 0.43 H new ATOM 0 HG21 VAL A 33 1.206 3.599 -4.179 1.00 0.40 H new ATOM 0 HG22 VAL A 33 -0.299 2.825 -4.729 1.00 0.40 H new ATOM 0 HG23 VAL A 33 0.559 2.191 -3.305 1.00 0.40 H new ATOM 514 N THR A 34 2.014 -1.204 -6.700 1.00 0.44 N ATOM 515 CA THR A 34 2.354 -1.903 -7.987 1.00 0.49 C ATOM 516 C THR A 34 1.561 -3.221 -8.112 1.00 0.53 C ATOM 517 O THR A 34 1.996 -4.153 -8.764 1.00 0.57 O ATOM 518 CB THR A 34 3.879 -2.182 -7.945 1.00 0.48 C ATOM 519 OG1 THR A 34 4.122 -3.472 -7.397 1.00 0.51 O ATOM 520 CG2 THR A 34 4.604 -1.140 -7.091 1.00 0.45 C ATOM 0 H THR A 34 2.576 -1.480 -5.895 1.00 0.44 H new ATOM 0 HA THR A 34 2.092 -1.291 -8.850 1.00 0.49 H new ATOM 0 HB THR A 34 4.256 -2.131 -8.966 1.00 0.48 H new ATOM 0 HG1 THR A 34 3.653 -4.147 -7.930 1.00 0.51 H new ATOM 0 HG21 THR A 34 5.672 -1.359 -7.078 1.00 0.45 H new ATOM 0 HG22 THR A 34 4.442 -0.148 -7.512 1.00 0.45 H new ATOM 0 HG23 THR A 34 4.215 -1.170 -6.073 1.00 0.45 H new ATOM 528 N GLY A 35 0.404 -3.307 -7.491 1.00 0.56 N ATOM 529 CA GLY A 35 -0.409 -4.559 -7.567 1.00 0.63 C ATOM 530 C GLY A 35 -0.929 -4.770 -8.993 1.00 0.66 C ATOM 531 O GLY A 35 -0.267 -5.371 -9.818 1.00 0.89 O ATOM 0 H GLY A 35 -0.010 -2.559 -6.934 1.00 0.56 H new ATOM 0 HA2 GLY A 35 0.197 -5.413 -7.263 1.00 0.63 H new ATOM 0 HA3 GLY A 35 -1.247 -4.499 -6.872 1.00 0.63 H new ATOM 535 N ASN A 36 -2.112 -4.288 -9.285 1.00 0.60 N ATOM 536 CA ASN A 36 -2.680 -4.469 -10.658 1.00 0.64 C ATOM 537 C ASN A 36 -2.645 -3.151 -11.448 1.00 0.63 C ATOM 538 O ASN A 36 -2.394 -3.147 -12.639 1.00 0.72 O ATOM 539 CB ASN A 36 -4.125 -4.951 -10.446 1.00 0.71 C ATOM 540 CG ASN A 36 -4.927 -3.921 -9.639 1.00 0.72 C ATOM 541 OD1 ASN A 36 -4.865 -3.902 -8.425 1.00 0.73 O ATOM 542 ND2 ASN A 36 -5.685 -3.062 -10.265 1.00 0.86 N ATOM 0 H ASN A 36 -2.708 -3.778 -8.634 1.00 0.60 H new ATOM 0 HA ASN A 36 -2.101 -5.185 -11.241 1.00 0.64 H new ATOM 0 HB2 ASN A 36 -4.604 -5.117 -11.411 1.00 0.71 H new ATOM 0 HB3 ASN A 36 -4.122 -5.907 -9.923 1.00 0.71 H new ATOM 0 HD21 ASN A 36 -6.224 -2.377 -9.736 1.00 0.86 H new ATOM 0 HD22 ASN A 36 -5.738 -3.076 -11.284 1.00 0.86 H new ATOM 549 N MET A 37 -2.889 -2.036 -10.801 1.00 0.63 N ATOM 550 CA MET A 37 -2.864 -0.725 -11.528 1.00 0.71 C ATOM 551 C MET A 37 -1.414 -0.255 -11.725 1.00 0.75 C ATOM 552 O MET A 37 -0.764 0.204 -10.802 1.00 0.92 O ATOM 553 CB MET A 37 -3.658 0.258 -10.651 1.00 0.84 C ATOM 554 CG MET A 37 -3.054 0.340 -9.243 1.00 0.82 C ATOM 555 SD MET A 37 -4.356 0.069 -8.013 1.00 0.96 S ATOM 556 CE MET A 37 -3.477 -1.156 -7.011 1.00 1.02 C ATOM 0 H MET A 37 -3.104 -1.976 -9.806 1.00 0.63 H new ATOM 0 HA MET A 37 -3.304 -0.801 -12.522 1.00 0.71 H new ATOM 0 HB2 MET A 37 -3.656 1.246 -11.111 1.00 0.84 H new ATOM 0 HB3 MET A 37 -4.698 -0.062 -10.588 1.00 0.84 H new ATOM 0 HG2 MET A 37 -2.269 -0.407 -9.128 1.00 0.82 H new ATOM 0 HG3 MET A 37 -2.591 1.315 -9.090 1.00 0.82 H new ATOM 0 HE1 MET A 37 -4.025 -2.098 -7.025 1.00 1.02 H new ATOM 0 HE2 MET A 37 -2.478 -1.311 -7.419 1.00 1.02 H new ATOM 0 HE3 MET A 37 -3.398 -0.798 -5.985 1.00 1.02 H new ATOM 566 N ASP A 38 -0.900 -0.378 -12.926 1.00 0.74 N ATOM 567 CA ASP A 38 0.510 0.050 -13.189 1.00 0.82 C ATOM 568 C ASP A 38 0.610 0.942 -14.438 1.00 0.81 C ATOM 569 O ASP A 38 1.690 1.363 -14.808 1.00 0.73 O ATOM 570 CB ASP A 38 1.285 -1.250 -13.399 1.00 0.91 C ATOM 571 CG ASP A 38 1.555 -1.913 -12.044 1.00 1.05 C ATOM 572 OD1 ASP A 38 2.552 -1.571 -11.427 1.00 1.12 O ATOM 573 OD2 ASP A 38 0.758 -2.747 -11.644 1.00 1.25 O ATOM 0 H ASP A 38 -1.395 -0.756 -13.734 1.00 0.74 H new ATOM 0 HA ASP A 38 0.904 0.644 -12.364 1.00 0.82 H new ATOM 0 HB2 ASP A 38 0.716 -1.925 -14.038 1.00 0.91 H new ATOM 0 HB3 ASP A 38 2.226 -1.046 -13.909 1.00 0.91 H new ATOM 578 N GLU A 39 -0.497 1.246 -15.084 1.00 1.00 N ATOM 579 CA GLU A 39 -0.442 2.124 -16.298 1.00 1.02 C ATOM 580 C GLU A 39 0.153 3.481 -15.922 1.00 0.82 C ATOM 581 O GLU A 39 0.980 4.028 -16.627 1.00 0.80 O ATOM 582 CB GLU A 39 -1.895 2.296 -16.747 1.00 1.22 C ATOM 583 CG GLU A 39 -2.365 1.034 -17.482 1.00 1.52 C ATOM 584 CD GLU A 39 -3.149 0.137 -16.519 1.00 1.76 C ATOM 585 OE1 GLU A 39 -4.328 0.387 -16.334 1.00 1.96 O ATOM 586 OE2 GLU A 39 -2.555 -0.785 -15.983 1.00 2.01 O ATOM 0 H GLU A 39 -1.429 0.925 -14.823 1.00 1.00 H new ATOM 0 HA GLU A 39 0.176 1.695 -17.087 1.00 1.02 H new ATOM 0 HB2 GLU A 39 -2.532 2.483 -15.883 1.00 1.22 H new ATOM 0 HB3 GLU A 39 -1.983 3.163 -17.402 1.00 1.22 H new ATOM 0 HG2 GLU A 39 -2.992 1.308 -18.331 1.00 1.52 H new ATOM 0 HG3 GLU A 39 -1.507 0.493 -17.881 1.00 1.52 H new ATOM 593 N GLU A 40 -0.256 4.015 -14.800 1.00 0.77 N ATOM 594 CA GLU A 40 0.285 5.327 -14.346 1.00 0.68 C ATOM 595 C GLU A 40 1.514 5.100 -13.452 1.00 0.55 C ATOM 596 O GLU A 40 2.343 5.975 -13.285 1.00 0.53 O ATOM 597 CB GLU A 40 -0.847 5.981 -13.550 1.00 0.84 C ATOM 598 CG GLU A 40 -1.151 7.369 -14.127 1.00 1.32 C ATOM 599 CD GLU A 40 -0.094 8.371 -13.651 1.00 1.96 C ATOM 600 OE1 GLU A 40 -0.182 8.802 -12.512 1.00 2.52 O ATOM 601 OE2 GLU A 40 0.786 8.693 -14.435 1.00 2.64 O ATOM 0 H GLU A 40 -0.945 3.595 -14.177 1.00 0.77 H new ATOM 0 HA GLU A 40 0.601 5.955 -15.179 1.00 0.68 H new ATOM 0 HB2 GLU A 40 -1.740 5.357 -13.589 1.00 0.84 H new ATOM 0 HB3 GLU A 40 -0.564 6.067 -12.501 1.00 0.84 H new ATOM 0 HG2 GLU A 40 -1.161 7.326 -15.216 1.00 1.32 H new ATOM 0 HG3 GLU A 40 -2.142 7.695 -13.812 1.00 1.32 H new ATOM 608 N HIS A 41 1.628 3.921 -12.879 1.00 0.52 N ATOM 609 CA HIS A 41 2.788 3.602 -11.989 1.00 0.43 C ATOM 610 C HIS A 41 4.104 3.532 -12.785 1.00 0.36 C ATOM 611 O HIS A 41 5.174 3.577 -12.212 1.00 0.35 O ATOM 612 CB HIS A 41 2.453 2.231 -11.397 1.00 0.51 C ATOM 613 CG HIS A 41 3.387 1.927 -10.260 1.00 0.56 C ATOM 614 ND1 HIS A 41 3.396 2.671 -9.093 1.00 0.60 N ATOM 615 CD2 HIS A 41 4.351 0.965 -10.098 1.00 0.67 C ATOM 616 CE1 HIS A 41 4.339 2.151 -8.288 1.00 0.69 C ATOM 617 NE2 HIS A 41 4.950 1.110 -8.852 1.00 0.73 N ATOM 0 H HIS A 41 0.958 3.161 -12.993 1.00 0.52 H new ATOM 0 HA HIS A 41 2.934 4.367 -11.227 1.00 0.43 H new ATOM 0 HB2 HIS A 41 1.421 2.218 -11.046 1.00 0.51 H new ATOM 0 HB3 HIS A 41 2.538 1.462 -12.165 1.00 0.51 H new ATOM 0 HD2 HIS A 41 4.606 0.210 -10.827 1.00 0.67 H new ATOM 0 HE1 HIS A 41 4.573 2.531 -7.304 1.00 0.69 H new ATOM 0 HE2 HIS A 41 5.697 0.541 -8.455 1.00 0.73 H new ATOM 625 N ARG A 42 4.038 3.413 -14.093 1.00 0.41 N ATOM 626 CA ARG A 42 5.294 3.332 -14.907 1.00 0.43 C ATOM 627 C ARG A 42 6.171 4.571 -14.674 1.00 0.34 C ATOM 628 O ARG A 42 7.294 4.463 -14.214 1.00 0.36 O ATOM 629 CB ARG A 42 4.828 3.260 -16.367 1.00 0.55 C ATOM 630 CG ARG A 42 4.397 1.827 -16.701 1.00 0.79 C ATOM 631 CD ARG A 42 5.628 0.917 -16.759 1.00 0.95 C ATOM 632 NE ARG A 42 5.342 -0.183 -15.793 1.00 1.14 N ATOM 633 CZ ARG A 42 5.969 -0.230 -14.646 1.00 1.12 C ATOM 634 NH1 ARG A 42 7.203 -0.660 -14.593 1.00 1.53 N ATOM 635 NH2 ARG A 42 5.360 0.149 -13.551 1.00 1.04 N ATOM 0 H ARG A 42 3.171 3.369 -14.629 1.00 0.41 H new ATOM 0 HA ARG A 42 5.900 2.468 -14.634 1.00 0.43 H new ATOM 0 HB2 ARG A 42 3.997 3.947 -16.528 1.00 0.55 H new ATOM 0 HB3 ARG A 42 5.633 3.572 -17.032 1.00 0.55 H new ATOM 0 HG2 ARG A 42 3.699 1.462 -15.948 1.00 0.79 H new ATOM 0 HG3 ARG A 42 3.874 1.808 -17.657 1.00 0.79 H new ATOM 0 HD2 ARG A 42 5.784 0.528 -17.765 1.00 0.95 H new ATOM 0 HD3 ARG A 42 6.533 1.459 -16.483 1.00 0.95 H new ATOM 0 HE ARG A 42 4.656 -0.900 -16.027 1.00 1.14 H new ATOM 0 HH11 ARG A 42 7.676 -0.959 -15.446 1.00 1.53 H new ATOM 0 HH12 ARG A 42 7.692 -0.697 -13.699 1.00 1.53 H new ATOM 0 HH21 ARG A 42 4.396 0.481 -13.592 1.00 1.04 H new ATOM 0 HH22 ARG A 42 5.849 0.112 -12.657 1.00 1.04 H new ATOM 649 N THR A 43 5.669 5.745 -14.978 1.00 0.31 N ATOM 650 CA THR A 43 6.482 6.986 -14.762 1.00 0.31 C ATOM 651 C THR A 43 6.552 7.327 -13.263 1.00 0.27 C ATOM 652 O THR A 43 7.543 7.863 -12.787 1.00 0.28 O ATOM 653 CB THR A 43 5.771 8.094 -15.560 1.00 0.39 C ATOM 654 OG1 THR A 43 6.552 9.280 -15.515 1.00 0.50 O ATOM 655 CG2 THR A 43 4.382 8.377 -14.974 1.00 0.44 C ATOM 0 H THR A 43 4.737 5.898 -15.364 1.00 0.31 H new ATOM 0 HA THR A 43 7.512 6.864 -15.097 1.00 0.31 H new ATOM 0 HB THR A 43 5.654 7.762 -16.592 1.00 0.39 H new ATOM 0 HG1 THR A 43 6.103 9.987 -16.024 1.00 0.50 H new ATOM 0 HG21 THR A 43 3.896 9.163 -15.552 1.00 0.44 H new ATOM 0 HG22 THR A 43 3.778 7.470 -15.015 1.00 0.44 H new ATOM 0 HG23 THR A 43 4.483 8.699 -13.938 1.00 0.44 H new ATOM 663 N TRP A 44 5.519 7.008 -12.511 1.00 0.27 N ATOM 664 CA TRP A 44 5.538 7.303 -11.048 1.00 0.28 C ATOM 665 C TRP A 44 6.651 6.495 -10.372 1.00 0.26 C ATOM 666 O TRP A 44 7.470 7.046 -9.664 1.00 0.30 O ATOM 667 CB TRP A 44 4.153 6.891 -10.518 1.00 0.34 C ATOM 668 CG TRP A 44 4.210 6.697 -9.030 1.00 0.33 C ATOM 669 CD1 TRP A 44 4.510 5.530 -8.420 1.00 0.39 C ATOM 670 CD2 TRP A 44 3.976 7.668 -7.963 1.00 0.32 C ATOM 671 NE1 TRP A 44 4.475 5.715 -7.051 1.00 0.41 N ATOM 672 CE2 TRP A 44 4.150 7.015 -6.719 1.00 0.37 C ATOM 673 CE3 TRP A 44 3.634 9.033 -7.951 1.00 0.31 C ATOM 674 CZ2 TRP A 44 3.991 7.690 -5.509 1.00 0.40 C ATOM 675 CZ3 TRP A 44 3.474 9.715 -6.731 1.00 0.35 C ATOM 676 CH2 TRP A 44 3.653 9.044 -5.515 1.00 0.38 C ATOM 0 H TRP A 44 4.669 6.558 -12.851 1.00 0.27 H new ATOM 0 HA TRP A 44 5.735 8.355 -10.842 1.00 0.28 H new ATOM 0 HB2 TRP A 44 3.417 7.656 -10.765 1.00 0.34 H new ATOM 0 HB3 TRP A 44 3.829 5.969 -11.001 1.00 0.34 H new ATOM 0 HD1 TRP A 44 4.740 4.602 -8.921 1.00 0.39 H new ATOM 0 HE1 TRP A 44 4.666 4.981 -6.369 1.00 0.41 H new ATOM 0 HE3 TRP A 44 3.494 9.560 -8.883 1.00 0.31 H new ATOM 0 HZ2 TRP A 44 4.129 7.168 -4.573 1.00 0.40 H new ATOM 0 HZ3 TRP A 44 3.211 10.763 -6.732 1.00 0.35 H new ATOM 0 HH2 TRP A 44 3.530 9.574 -4.582 1.00 0.38 H new ATOM 687 N PHE A 45 6.694 5.197 -10.581 1.00 0.26 N ATOM 688 CA PHE A 45 7.766 4.387 -9.930 1.00 0.26 C ATOM 689 C PHE A 45 9.146 4.769 -10.466 1.00 0.25 C ATOM 690 O PHE A 45 10.125 4.524 -9.821 1.00 0.27 O ATOM 691 CB PHE A 45 7.473 2.910 -10.223 1.00 0.31 C ATOM 692 CG PHE A 45 8.012 2.044 -9.087 1.00 0.30 C ATOM 693 CD1 PHE A 45 8.740 2.620 -8.027 1.00 0.32 C ATOM 694 CD2 PHE A 45 7.769 0.664 -9.085 1.00 0.34 C ATOM 695 CE1 PHE A 45 9.212 1.822 -6.981 1.00 0.34 C ATOM 696 CE2 PHE A 45 8.247 -0.133 -8.036 1.00 0.38 C ATOM 697 CZ PHE A 45 8.966 0.447 -6.984 1.00 0.36 C ATOM 0 H PHE A 45 6.042 4.674 -11.166 1.00 0.26 H new ATOM 0 HA PHE A 45 7.773 4.574 -8.856 1.00 0.26 H new ATOM 0 HB2 PHE A 45 6.399 2.757 -10.332 1.00 0.31 H new ATOM 0 HB3 PHE A 45 7.934 2.618 -11.166 1.00 0.31 H new ATOM 0 HD1 PHE A 45 8.934 3.682 -8.023 1.00 0.32 H new ATOM 0 HD2 PHE A 45 7.212 0.214 -9.893 1.00 0.34 H new ATOM 0 HE1 PHE A 45 9.767 2.269 -6.170 1.00 0.34 H new ATOM 0 HE2 PHE A 45 8.060 -1.197 -8.039 1.00 0.38 H new ATOM 0 HZ PHE A 45 9.330 -0.169 -6.175 1.00 0.36 H new ATOM 707 N CYS A 46 9.246 5.376 -11.624 1.00 0.27 N ATOM 708 CA CYS A 46 10.605 5.764 -12.120 1.00 0.31 C ATOM 709 C CYS A 46 11.263 6.685 -11.078 1.00 0.29 C ATOM 710 O CYS A 46 12.300 6.365 -10.503 1.00 0.32 O ATOM 711 CB CYS A 46 10.366 6.505 -13.439 1.00 0.34 C ATOM 712 SG CYS A 46 11.759 6.208 -14.558 1.00 0.97 S ATOM 0 H CYS A 46 8.466 5.615 -12.235 1.00 0.27 H new ATOM 0 HA CYS A 46 11.265 4.910 -12.273 1.00 0.31 H new ATOM 0 HB2 CYS A 46 9.438 6.164 -13.898 1.00 0.34 H new ATOM 0 HB3 CYS A 46 10.256 7.573 -13.254 1.00 0.34 H new ATOM 0 HG CYS A 46 11.556 6.835 -15.679 1.00 0.97 H new ATOM 718 N ALA A 47 10.641 7.808 -10.804 1.00 0.29 N ATOM 719 CA ALA A 47 11.194 8.748 -9.780 1.00 0.32 C ATOM 720 C ALA A 47 10.989 8.182 -8.363 1.00 0.28 C ATOM 721 O ALA A 47 11.696 8.543 -7.439 1.00 0.31 O ATOM 722 CB ALA A 47 10.401 10.045 -9.957 1.00 0.38 C ATOM 0 H ALA A 47 9.774 8.113 -11.246 1.00 0.29 H new ATOM 0 HA ALA A 47 12.265 8.904 -9.906 1.00 0.32 H new ATOM 0 HB1 ALA A 47 10.750 10.786 -9.238 1.00 0.38 H new ATOM 0 HB2 ALA A 47 10.545 10.425 -10.969 1.00 0.38 H new ATOM 0 HB3 ALA A 47 9.342 9.849 -9.791 1.00 0.38 H new ATOM 728 N ARG A 48 10.038 7.291 -8.189 1.00 0.25 N ATOM 729 CA ARG A 48 9.797 6.699 -6.835 1.00 0.24 C ATOM 730 C ARG A 48 10.619 5.411 -6.657 1.00 0.22 C ATOM 731 O ARG A 48 10.710 4.872 -5.570 1.00 0.25 O ATOM 732 CB ARG A 48 8.294 6.401 -6.783 1.00 0.24 C ATOM 733 CG ARG A 48 7.499 7.704 -6.946 1.00 0.28 C ATOM 734 CD ARG A 48 7.642 8.569 -5.690 1.00 0.35 C ATOM 735 NE ARG A 48 7.809 9.960 -6.197 1.00 0.36 N ATOM 736 CZ ARG A 48 6.772 10.752 -6.293 1.00 0.41 C ATOM 737 NH1 ARG A 48 6.226 11.249 -5.213 1.00 0.55 N ATOM 738 NH2 ARG A 48 6.286 11.047 -7.471 1.00 0.54 N ATOM 0 H ARG A 48 9.421 6.950 -8.926 1.00 0.25 H new ATOM 0 HA ARG A 48 10.099 7.374 -6.034 1.00 0.24 H new ATOM 0 HB2 ARG A 48 8.026 5.699 -7.573 1.00 0.24 H new ATOM 0 HB3 ARG A 48 8.041 5.926 -5.835 1.00 0.24 H new ATOM 0 HG2 ARG A 48 7.859 8.252 -7.817 1.00 0.28 H new ATOM 0 HG3 ARG A 48 6.448 7.478 -7.123 1.00 0.28 H new ATOM 0 HD2 ARG A 48 6.763 8.485 -5.051 1.00 0.35 H new ATOM 0 HD3 ARG A 48 8.501 8.260 -5.094 1.00 0.35 H new ATOM 0 HE ARG A 48 8.733 10.295 -6.470 1.00 0.36 H new ATOM 0 HH11 ARG A 48 6.609 11.019 -4.296 1.00 0.55 H new ATOM 0 HH12 ARG A 48 5.418 11.866 -5.288 1.00 0.55 H new ATOM 0 HH21 ARG A 48 6.715 10.660 -8.311 1.00 0.54 H new ATOM 0 HH22 ARG A 48 5.478 11.664 -7.549 1.00 0.54 H new ATOM 752 N TYR A 49 11.238 4.931 -7.711 1.00 0.23 N ATOM 753 CA TYR A 49 12.082 3.701 -7.612 1.00 0.26 C ATOM 754 C TYR A 49 13.337 4.072 -6.852 1.00 0.27 C ATOM 755 O TYR A 49 13.664 3.501 -5.829 1.00 0.29 O ATOM 756 CB TYR A 49 12.466 3.347 -9.052 1.00 0.30 C ATOM 757 CG TYR A 49 11.784 2.071 -9.498 1.00 0.33 C ATOM 758 CD1 TYR A 49 11.874 0.917 -8.713 1.00 0.36 C ATOM 759 CD2 TYR A 49 11.081 2.041 -10.709 1.00 0.39 C ATOM 760 CE1 TYR A 49 11.257 -0.268 -9.135 1.00 0.42 C ATOM 761 CE2 TYR A 49 10.466 0.857 -11.133 1.00 0.45 C ATOM 762 CZ TYR A 49 10.553 -0.298 -10.345 1.00 0.45 C ATOM 763 OH TYR A 49 9.948 -1.466 -10.763 1.00 0.53 O ATOM 0 H TYR A 49 11.193 5.344 -8.642 1.00 0.23 H new ATOM 0 HA TYR A 49 11.573 2.875 -7.115 1.00 0.26 H new ATOM 0 HB2 TYR A 49 12.188 4.164 -9.718 1.00 0.30 H new ATOM 0 HB3 TYR A 49 13.547 3.230 -9.126 1.00 0.30 H new ATOM 0 HD1 TYR A 49 12.419 0.939 -7.781 1.00 0.36 H new ATOM 0 HD2 TYR A 49 11.013 2.932 -11.316 1.00 0.39 H new ATOM 0 HE1 TYR A 49 11.324 -1.158 -8.527 1.00 0.42 H new ATOM 0 HE2 TYR A 49 9.925 0.834 -12.067 1.00 0.45 H new ATOM 0 HH TYR A 49 9.501 -1.314 -11.622 1.00 0.53 H new ATOM 773 N ALA A 50 14.023 5.059 -7.361 1.00 0.29 N ATOM 774 CA ALA A 50 15.262 5.544 -6.702 1.00 0.32 C ATOM 775 C ALA A 50 14.921 6.100 -5.324 1.00 0.29 C ATOM 776 O ALA A 50 15.617 5.860 -4.357 1.00 0.31 O ATOM 777 CB ALA A 50 15.742 6.655 -7.610 1.00 0.36 C ATOM 0 H ALA A 50 13.772 5.554 -8.217 1.00 0.29 H new ATOM 0 HA ALA A 50 16.010 4.764 -6.561 1.00 0.32 H new ATOM 0 HB1 ALA A 50 16.660 7.083 -7.208 1.00 0.36 H new ATOM 0 HB2 ALA A 50 15.934 6.254 -8.605 1.00 0.36 H new ATOM 0 HB3 ALA A 50 14.978 7.430 -7.672 1.00 0.36 H new ATOM 783 N TRP A 51 13.837 6.831 -5.233 1.00 0.28 N ATOM 784 CA TRP A 51 13.420 7.393 -3.921 1.00 0.27 C ATOM 785 C TRP A 51 13.232 6.243 -2.930 1.00 0.24 C ATOM 786 O TRP A 51 13.854 6.216 -1.892 1.00 0.28 O ATOM 787 CB TRP A 51 12.101 8.116 -4.209 1.00 0.29 C ATOM 788 CG TRP A 51 11.252 8.167 -2.971 1.00 0.28 C ATOM 789 CD1 TRP A 51 11.565 8.820 -1.828 1.00 0.32 C ATOM 790 CD2 TRP A 51 9.957 7.540 -2.740 1.00 0.26 C ATOM 791 NE1 TRP A 51 10.542 8.632 -0.912 1.00 0.32 N ATOM 792 CE2 TRP A 51 9.526 7.853 -1.432 1.00 0.28 C ATOM 793 CE3 TRP A 51 9.124 6.741 -3.538 1.00 0.28 C ATOM 794 CZ2 TRP A 51 8.305 7.382 -0.935 1.00 0.29 C ATOM 795 CZ3 TRP A 51 7.902 6.269 -3.044 1.00 0.31 C ATOM 796 CH2 TRP A 51 7.492 6.590 -1.746 1.00 0.30 C ATOM 0 H TRP A 51 13.225 7.061 -6.016 1.00 0.28 H new ATOM 0 HA TRP A 51 14.149 8.075 -3.483 1.00 0.27 H new ATOM 0 HB2 TRP A 51 12.303 9.128 -4.562 1.00 0.29 H new ATOM 0 HB3 TRP A 51 11.563 7.602 -5.006 1.00 0.29 H new ATOM 0 HD1 TRP A 51 12.464 9.393 -1.657 1.00 0.32 H new ATOM 0 HE1 TRP A 51 10.539 9.021 0.031 1.00 0.32 H new ATOM 0 HE3 TRP A 51 9.428 6.488 -4.543 1.00 0.28 H new ATOM 0 HZ2 TRP A 51 7.995 7.630 0.069 1.00 0.29 H new ATOM 0 HZ3 TRP A 51 7.272 5.653 -3.669 1.00 0.31 H new ATOM 0 HH2 TRP A 51 6.547 6.225 -1.372 1.00 0.30 H new ATOM 807 N TYR A 52 12.398 5.283 -3.260 1.00 0.23 N ATOM 808 CA TYR A 52 12.195 4.121 -2.342 1.00 0.23 C ATOM 809 C TYR A 52 13.538 3.430 -2.075 1.00 0.23 C ATOM 810 O TYR A 52 13.790 2.946 -0.992 1.00 0.26 O ATOM 811 CB TYR A 52 11.241 3.170 -3.071 1.00 0.27 C ATOM 812 CG TYR A 52 11.097 1.904 -2.257 1.00 0.29 C ATOM 813 CD1 TYR A 52 10.104 1.813 -1.274 1.00 0.34 C ATOM 814 CD2 TYR A 52 11.971 0.833 -2.472 1.00 0.38 C ATOM 815 CE1 TYR A 52 9.985 0.647 -0.508 1.00 0.40 C ATOM 816 CE2 TYR A 52 11.850 -0.332 -1.706 1.00 0.43 C ATOM 817 CZ TYR A 52 10.859 -0.425 -0.725 1.00 0.41 C ATOM 818 OH TYR A 52 10.741 -1.576 0.027 1.00 0.50 O ATOM 0 H TYR A 52 11.853 5.256 -4.122 1.00 0.23 H new ATOM 0 HA TYR A 52 11.787 4.430 -1.380 1.00 0.23 H new ATOM 0 HB2 TYR A 52 10.269 3.643 -3.208 1.00 0.27 H new ATOM 0 HB3 TYR A 52 11.625 2.938 -4.064 1.00 0.27 H new ATOM 0 HD1 TYR A 52 9.431 2.641 -1.107 1.00 0.34 H new ATOM 0 HD2 TYR A 52 12.738 0.905 -3.228 1.00 0.38 H new ATOM 0 HE1 TYR A 52 9.219 0.575 0.250 1.00 0.40 H new ATOM 0 HE2 TYR A 52 12.523 -1.160 -1.873 1.00 0.43 H new ATOM 0 HH TYR A 52 11.342 -1.525 0.799 1.00 0.50 H new ATOM 828 N CYS A 53 14.397 3.385 -3.062 1.00 0.25 N ATOM 829 CA CYS A 53 15.726 2.730 -2.883 1.00 0.29 C ATOM 830 C CYS A 53 16.537 3.429 -1.781 1.00 0.28 C ATOM 831 O CYS A 53 17.098 2.781 -0.920 1.00 0.33 O ATOM 832 CB CYS A 53 16.418 2.875 -4.242 1.00 0.34 C ATOM 833 SG CYS A 53 18.015 2.021 -4.206 1.00 0.44 S ATOM 0 H CYS A 53 14.232 3.777 -3.989 1.00 0.25 H new ATOM 0 HA CYS A 53 15.632 1.688 -2.577 1.00 0.29 H new ATOM 0 HB2 CYS A 53 15.789 2.457 -5.028 1.00 0.34 H new ATOM 0 HB3 CYS A 53 16.563 3.929 -4.477 1.00 0.34 H new ATOM 0 HG CYS A 53 18.599 2.144 -5.361 1.00 0.44 H new ATOM 839 N GLN A 54 16.611 4.740 -1.805 1.00 0.27 N ATOM 840 CA GLN A 54 17.403 5.463 -0.755 1.00 0.29 C ATOM 841 C GLN A 54 16.621 5.601 0.571 1.00 0.27 C ATOM 842 O GLN A 54 17.211 5.579 1.635 1.00 0.32 O ATOM 843 CB GLN A 54 17.736 6.836 -1.362 1.00 0.35 C ATOM 844 CG GLN A 54 16.465 7.676 -1.538 1.00 0.34 C ATOM 845 CD GLN A 54 16.538 8.922 -0.648 1.00 0.45 C ATOM 846 OE1 GLN A 54 16.953 8.813 0.587 1.00 0.65 O flip ATOM 847 NE2 GLN A 54 16.210 10.008 -1.082 1.00 0.46 N flip ATOM 0 H GLN A 54 16.162 5.337 -2.499 1.00 0.27 H new ATOM 0 HA GLN A 54 18.305 4.910 -0.494 1.00 0.29 H new ATOM 0 HB2 GLN A 54 18.439 7.363 -0.717 1.00 0.35 H new ATOM 0 HB3 GLN A 54 18.226 6.703 -2.327 1.00 0.35 H new ATOM 0 HG2 GLN A 54 16.354 7.970 -2.582 1.00 0.34 H new ATOM 0 HG3 GLN A 54 15.588 7.083 -1.278 1.00 0.34 H new ATOM 0 HE21 GLN A 54 15.886 10.096 -2.045 1.00 0.46 H new ATOM 0 HE22 GLN A 54 16.259 10.832 -0.483 1.00 0.46 H new ATOM 856 N GLN A 55 15.312 5.744 0.531 1.00 0.23 N ATOM 857 CA GLN A 55 14.542 5.886 1.819 1.00 0.25 C ATOM 858 C GLN A 55 14.466 4.546 2.567 1.00 0.23 C ATOM 859 O GLN A 55 14.525 4.516 3.781 1.00 0.30 O ATOM 860 CB GLN A 55 13.132 6.394 1.456 1.00 0.26 C ATOM 861 CG GLN A 55 12.517 5.554 0.334 1.00 0.23 C ATOM 862 CD GLN A 55 11.298 4.785 0.849 1.00 0.27 C ATOM 863 OE1 GLN A 55 10.262 5.366 1.093 1.00 0.38 O ATOM 864 NE2 GLN A 55 11.372 3.493 1.003 1.00 0.33 N ATOM 0 H GLN A 55 14.751 5.769 -0.320 1.00 0.23 H new ATOM 0 HA GLN A 55 15.042 6.589 2.485 1.00 0.25 H new ATOM 0 HB2 GLN A 55 12.490 6.356 2.336 1.00 0.26 H new ATOM 0 HB3 GLN A 55 13.186 7.437 1.146 1.00 0.26 H new ATOM 0 HG2 GLN A 55 12.224 6.200 -0.494 1.00 0.23 H new ATOM 0 HG3 GLN A 55 13.258 4.855 -0.054 1.00 0.23 H new ATOM 0 HE21 GLN A 55 12.243 3.004 0.798 1.00 0.33 H new ATOM 0 HE22 GLN A 55 10.559 2.971 1.329 1.00 0.33 H new ATOM 873 N MET A 56 14.352 3.441 1.864 1.00 0.22 N ATOM 874 CA MET A 56 14.292 2.116 2.563 1.00 0.25 C ATOM 875 C MET A 56 15.680 1.741 3.094 1.00 0.33 C ATOM 876 O MET A 56 15.806 1.114 4.129 1.00 0.40 O ATOM 877 CB MET A 56 13.835 1.107 1.519 1.00 0.30 C ATOM 878 CG MET A 56 12.442 0.599 1.899 1.00 0.36 C ATOM 879 SD MET A 56 12.578 -1.060 2.610 1.00 0.54 S ATOM 880 CE MET A 56 12.716 -0.552 4.340 1.00 0.79 C ATOM 0 H MET A 56 14.298 3.400 0.846 1.00 0.22 H new ATOM 0 HA MET A 56 13.611 2.141 3.413 1.00 0.25 H new ATOM 0 HB2 MET A 56 13.812 1.570 0.532 1.00 0.30 H new ATOM 0 HB3 MET A 56 14.538 0.276 1.465 1.00 0.30 H new ATOM 0 HG2 MET A 56 11.979 1.277 2.616 1.00 0.36 H new ATOM 0 HG3 MET A 56 11.799 0.578 1.019 1.00 0.36 H new ATOM 0 HE1 MET A 56 12.901 -1.427 4.963 1.00 0.79 H new ATOM 0 HE2 MET A 56 13.542 0.151 4.448 1.00 0.79 H new ATOM 0 HE3 MET A 56 11.789 -0.073 4.654 1.00 0.79 H new ATOM 890 N MET A 57 16.723 2.131 2.393 1.00 0.35 N ATOM 891 CA MET A 57 18.112 1.818 2.857 1.00 0.45 C ATOM 892 C MET A 57 18.351 2.435 4.240 1.00 0.48 C ATOM 893 O MET A 57 19.012 1.854 5.081 1.00 0.59 O ATOM 894 CB MET A 57 19.042 2.463 1.823 1.00 0.48 C ATOM 895 CG MET A 57 19.287 1.487 0.673 1.00 0.50 C ATOM 896 SD MET A 57 20.827 0.583 0.967 1.00 0.80 S ATOM 897 CE MET A 57 21.434 0.593 -0.739 1.00 1.85 C ATOM 0 H MET A 57 16.669 2.653 1.519 1.00 0.35 H new ATOM 0 HA MET A 57 18.284 0.745 2.943 1.00 0.45 H new ATOM 0 HB2 MET A 57 18.598 3.383 1.444 1.00 0.48 H new ATOM 0 HB3 MET A 57 19.989 2.735 2.290 1.00 0.48 H new ATOM 0 HG2 MET A 57 18.454 0.790 0.590 1.00 0.50 H new ATOM 0 HG3 MET A 57 19.345 2.028 -0.271 1.00 0.50 H new ATOM 0 HE1 MET A 57 22.393 0.077 -0.787 1.00 1.85 H new ATOM 0 HE2 MET A 57 20.716 0.086 -1.384 1.00 1.85 H new ATOM 0 HE3 MET A 57 21.559 1.622 -1.075 1.00 1.85 H new ATOM 907 N GLN A 58 17.808 3.605 4.475 1.00 0.44 N ATOM 908 CA GLN A 58 17.990 4.270 5.807 1.00 0.54 C ATOM 909 C GLN A 58 16.780 4.010 6.722 1.00 0.51 C ATOM 910 O GLN A 58 16.757 4.441 7.860 1.00 0.60 O ATOM 911 CB GLN A 58 18.118 5.765 5.494 1.00 0.59 C ATOM 912 CG GLN A 58 19.574 6.091 5.150 1.00 0.75 C ATOM 913 CD GLN A 58 19.629 6.925 3.867 1.00 0.89 C ATOM 914 OE1 GLN A 58 19.542 8.136 3.911 1.00 1.28 O ATOM 915 NE2 GLN A 58 19.769 6.322 2.716 1.00 1.25 N ATOM 0 H GLN A 58 17.247 4.129 3.804 1.00 0.44 H new ATOM 0 HA GLN A 58 18.863 3.885 6.334 1.00 0.54 H new ATOM 0 HB2 GLN A 58 17.468 6.030 4.660 1.00 0.59 H new ATOM 0 HB3 GLN A 58 17.794 6.356 6.351 1.00 0.59 H new ATOM 0 HG2 GLN A 58 20.037 6.638 5.971 1.00 0.75 H new ATOM 0 HG3 GLN A 58 20.142 5.170 5.020 1.00 0.75 H new ATOM 0 HE21 GLN A 58 19.842 5.305 2.678 1.00 1.25 H new ATOM 0 HE22 GLN A 58 19.805 6.868 1.855 1.00 1.25 H new ATOM 924 N ALA A 59 15.782 3.299 6.243 1.00 0.44 N ATOM 925 CA ALA A 59 14.587 3.002 7.088 1.00 0.46 C ATOM 926 C ALA A 59 14.670 1.563 7.599 1.00 0.52 C ATOM 927 O ALA A 59 14.689 1.325 8.792 1.00 0.62 O ATOM 928 CB ALA A 59 13.384 3.172 6.158 1.00 0.39 C ATOM 0 H ALA A 59 15.748 2.913 5.300 1.00 0.44 H new ATOM 0 HA ALA A 59 14.516 3.656 7.957 1.00 0.46 H new ATOM 0 HB1 ALA A 59 12.466 2.969 6.710 1.00 0.39 H new ATOM 0 HB2 ALA A 59 13.360 4.193 5.777 1.00 0.39 H new ATOM 0 HB3 ALA A 59 13.467 2.475 5.324 1.00 0.39 H new ATOM 934 N ARG A 60 14.739 0.609 6.691 1.00 0.51 N ATOM 935 CA ARG A 60 14.840 -0.834 7.081 1.00 0.65 C ATOM 936 C ARG A 60 13.922 -1.140 8.278 1.00 0.74 C ATOM 937 O ARG A 60 14.376 -1.423 9.373 1.00 0.85 O ATOM 938 CB ARG A 60 16.322 -1.021 7.432 1.00 0.75 C ATOM 939 CG ARG A 60 16.569 -2.448 7.943 1.00 0.95 C ATOM 940 CD ARG A 60 17.389 -3.236 6.914 1.00 1.32 C ATOM 941 NE ARG A 60 16.426 -3.586 5.828 1.00 1.46 N ATOM 942 CZ ARG A 60 15.605 -4.595 5.974 1.00 1.59 C ATOM 943 NH1 ARG A 60 16.060 -5.820 5.935 1.00 1.82 N ATOM 944 NH2 ARG A 60 14.328 -4.376 6.158 1.00 1.80 N ATOM 0 H ARG A 60 14.729 0.776 5.685 1.00 0.51 H new ATOM 0 HA ARG A 60 14.520 -1.514 6.291 1.00 0.65 H new ATOM 0 HB2 ARG A 60 16.938 -0.829 6.554 1.00 0.75 H new ATOM 0 HB3 ARG A 60 16.617 -0.298 8.193 1.00 0.75 H new ATOM 0 HG2 ARG A 60 17.098 -2.416 8.895 1.00 0.95 H new ATOM 0 HG3 ARG A 60 15.618 -2.949 8.124 1.00 0.95 H new ATOM 0 HD2 ARG A 60 18.216 -2.639 6.529 1.00 1.32 H new ATOM 0 HD3 ARG A 60 17.823 -4.132 7.359 1.00 1.32 H new ATOM 0 HE ARG A 60 16.408 -3.037 4.969 1.00 1.46 H new ATOM 0 HH11 ARG A 60 17.055 -5.990 5.791 1.00 1.82 H new ATOM 0 HH12 ARG A 60 15.420 -6.606 6.049 1.00 1.82 H new ATOM 0 HH21 ARG A 60 13.974 -3.420 6.187 1.00 1.80 H new ATOM 0 HH22 ARG A 60 13.687 -5.161 6.272 1.00 1.80 H new ATOM 958 N GLU A 61 12.627 -1.075 8.075 1.00 0.73 N ATOM 959 CA GLU A 61 11.675 -1.351 9.195 1.00 0.83 C ATOM 960 C GLU A 61 10.301 -1.767 8.649 1.00 0.82 C ATOM 961 O GLU A 61 9.803 -2.832 8.963 1.00 0.93 O ATOM 962 CB GLU A 61 11.574 -0.025 9.959 1.00 0.87 C ATOM 963 CG GLU A 61 10.863 -0.249 11.297 1.00 1.22 C ATOM 964 CD GLU A 61 9.397 0.178 11.178 1.00 1.42 C ATOM 965 OE1 GLU A 61 9.139 1.369 11.245 1.00 1.56 O ATOM 966 OE2 GLU A 61 8.556 -0.693 11.020 1.00 1.77 O ATOM 0 H GLU A 61 12.190 -0.843 7.183 1.00 0.73 H new ATOM 0 HA GLU A 61 12.015 -2.168 9.831 1.00 0.83 H new ATOM 0 HB2 GLU A 61 12.570 0.383 10.130 1.00 0.87 H new ATOM 0 HB3 GLU A 61 11.027 0.707 9.364 1.00 0.87 H new ATOM 0 HG2 GLU A 61 10.924 -1.299 11.581 1.00 1.22 H new ATOM 0 HG3 GLU A 61 11.356 0.323 12.083 1.00 1.22 H new ATOM 973 N LEU A 62 9.685 -0.935 7.843 1.00 0.75 N ATOM 974 CA LEU A 62 8.340 -1.279 7.285 1.00 0.80 C ATOM 975 C LEU A 62 8.481 -2.276 6.124 1.00 0.75 C ATOM 976 O LEU A 62 7.905 -3.346 6.149 1.00 0.87 O ATOM 977 CB LEU A 62 7.756 0.060 6.802 1.00 0.84 C ATOM 978 CG LEU A 62 6.293 -0.106 6.350 1.00 0.96 C ATOM 979 CD1 LEU A 62 6.250 -0.585 4.897 1.00 0.91 C ATOM 980 CD2 LEU A 62 5.568 -1.121 7.245 1.00 1.08 C ATOM 0 H LEU A 62 10.057 -0.032 7.548 1.00 0.75 H new ATOM 0 HA LEU A 62 7.694 -1.756 8.022 1.00 0.80 H new ATOM 0 HB2 LEU A 62 7.811 0.795 7.605 1.00 0.84 H new ATOM 0 HB3 LEU A 62 8.354 0.445 5.976 1.00 0.84 H new ATOM 0 HG LEU A 62 5.792 0.859 6.431 1.00 0.96 H new ATOM 0 HD11 LEU A 62 5.213 -0.701 4.583 1.00 0.91 H new ATOM 0 HD12 LEU A 62 6.743 0.147 4.258 1.00 0.91 H new ATOM 0 HD13 LEU A 62 6.763 -1.543 4.814 1.00 0.91 H new ATOM 0 HD21 LEU A 62 4.535 -1.227 6.913 1.00 1.08 H new ATOM 0 HD22 LEU A 62 6.070 -2.086 7.182 1.00 1.08 H new ATOM 0 HD23 LEU A 62 5.583 -0.772 8.277 1.00 1.08 H new ATOM 992 N GLU A 63 9.242 -1.936 5.113 1.00 0.65 N ATOM 993 CA GLU A 63 9.418 -2.867 3.955 1.00 0.65 C ATOM 994 C GLU A 63 10.773 -3.584 4.043 1.00 0.67 C ATOM 995 O GLU A 63 11.524 -3.399 4.984 1.00 0.72 O ATOM 996 CB GLU A 63 9.359 -1.975 2.710 1.00 0.65 C ATOM 997 CG GLU A 63 7.910 -1.861 2.223 1.00 0.71 C ATOM 998 CD GLU A 63 7.725 -2.700 0.956 1.00 0.79 C ATOM 999 OE1 GLU A 63 7.559 -3.903 1.082 1.00 0.94 O ATOM 1000 OE2 GLU A 63 7.748 -2.127 -0.121 1.00 0.82 O ATOM 0 H GLU A 63 9.749 -1.054 5.039 1.00 0.65 H new ATOM 0 HA GLU A 63 8.653 -3.643 3.935 1.00 0.65 H new ATOM 0 HB2 GLU A 63 9.754 -0.986 2.941 1.00 0.65 H new ATOM 0 HB3 GLU A 63 9.986 -2.392 1.922 1.00 0.65 H new ATOM 0 HG2 GLU A 63 7.227 -2.203 3.000 1.00 0.71 H new ATOM 0 HG3 GLU A 63 7.665 -0.818 2.020 1.00 0.71 H new ATOM 1007 N LEU A 64 11.089 -4.402 3.068 1.00 0.73 N ATOM 1008 CA LEU A 64 12.394 -5.133 3.083 1.00 0.79 C ATOM 1009 C LEU A 64 13.195 -4.809 1.816 1.00 0.73 C ATOM 1010 O LEU A 64 12.665 -4.817 0.720 1.00 0.80 O ATOM 1011 CB LEU A 64 12.019 -6.619 3.122 1.00 0.97 C ATOM 1012 CG LEU A 64 13.266 -7.459 3.419 1.00 1.09 C ATOM 1013 CD1 LEU A 64 12.862 -8.729 4.170 1.00 1.35 C ATOM 1014 CD2 LEU A 64 13.953 -7.843 2.103 1.00 1.11 C ATOM 0 H LEU A 64 10.497 -4.595 2.260 1.00 0.73 H new ATOM 0 HA LEU A 64 13.017 -4.851 3.932 1.00 0.79 H new ATOM 0 HB2 LEU A 64 11.261 -6.793 3.886 1.00 0.97 H new ATOM 0 HB3 LEU A 64 11.585 -6.920 2.168 1.00 0.97 H new ATOM 0 HG LEU A 64 13.954 -6.877 4.032 1.00 1.09 H new ATOM 0 HD11 LEU A 64 13.750 -9.325 4.380 1.00 1.35 H new ATOM 0 HD12 LEU A 64 12.376 -8.458 5.107 1.00 1.35 H new ATOM 0 HD13 LEU A 64 12.172 -9.310 3.558 1.00 1.35 H new ATOM 0 HD21 LEU A 64 14.840 -8.440 2.316 1.00 1.11 H new ATOM 0 HD22 LEU A 64 13.264 -8.423 1.489 1.00 1.11 H new ATOM 0 HD23 LEU A 64 14.244 -6.939 1.568 1.00 1.11 H new ATOM 1026 N GLU A 65 14.467 -4.524 1.960 1.00 0.72 N ATOM 1027 CA GLU A 65 15.306 -4.199 0.764 1.00 0.75 C ATOM 1028 C GLU A 65 16.770 -4.603 1.004 1.00 0.83 C ATOM 1029 O GLU A 65 17.371 -5.275 0.186 1.00 0.94 O ATOM 1030 CB GLU A 65 15.182 -2.683 0.590 1.00 0.85 C ATOM 1031 CG GLU A 65 15.709 -2.279 -0.790 1.00 0.87 C ATOM 1032 CD GLU A 65 15.801 -0.754 -0.883 1.00 0.76 C ATOM 1033 OE1 GLU A 65 14.782 -0.130 -1.123 1.00 1.39 O ATOM 1034 OE2 GLU A 65 16.892 -0.236 -0.715 1.00 1.37 O ATOM 0 H GLU A 65 14.960 -4.502 2.853 1.00 0.72 H new ATOM 0 HA GLU A 65 14.978 -4.738 -0.125 1.00 0.75 H new ATOM 0 HB2 GLU A 65 14.141 -2.379 0.696 1.00 0.85 H new ATOM 0 HB3 GLU A 65 15.745 -2.170 1.370 1.00 0.85 H new ATOM 0 HG2 GLU A 65 16.690 -2.723 -0.959 1.00 0.87 H new ATOM 0 HG3 GLU A 65 15.048 -2.661 -1.568 1.00 0.87 H new ATOM 1041 N HIS A 66 17.346 -4.202 2.112 1.00 0.95 N ATOM 1042 CA HIS A 66 18.770 -4.569 2.392 1.00 1.15 C ATOM 1043 C HIS A 66 18.852 -5.974 3.001 1.00 1.12 C ATOM 1044 O HIS A 66 18.274 -6.182 4.057 1.00 1.49 O ATOM 1045 CB HIS A 66 19.272 -3.515 3.385 1.00 1.48 C ATOM 1046 CG HIS A 66 20.725 -3.231 3.120 1.00 1.66 C ATOM 1047 ND1 HIS A 66 21.149 -2.540 1.996 1.00 1.98 N ATOM 1048 CD2 HIS A 66 21.864 -3.541 3.821 1.00 2.08 C ATOM 1049 CE1 HIS A 66 22.490 -2.457 2.053 1.00 2.14 C ATOM 1050 NE2 HIS A 66 22.977 -3.051 3.145 1.00 2.26 N ATOM 1051 OXT HIS A 66 19.492 -6.821 2.398 1.00 1.54 O ATOM 0 H HIS A 66 16.894 -3.639 2.832 1.00 0.95 H new ATOM 0 HA HIS A 66 19.373 -4.587 1.484 1.00 1.15 H new ATOM 0 HB2 HIS A 66 18.688 -2.600 3.288 1.00 1.48 H new ATOM 0 HB3 HIS A 66 19.140 -3.870 4.407 1.00 1.48 H new ATOM 0 HD1 HIS A 66 20.552 -2.163 1.260 1.00 1.98 H new ATOM 0 HD2 HIS A 66 21.892 -4.083 4.755 1.00 2.08 H new ATOM 0 HE1 HIS A 66 23.099 -1.969 1.306 1.00 2.14 H new TER 1059 HIS A 66