USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 435 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 45 HIS : no HD1:sc=-0.00303 X(o=1.2,f=0.91) USER MOD Set 1.2: A 66 HIS : no HE2:sc= 1.16 K(o=1.2,f=-3.9!) USER MOD Set 2.1: A 51 THR OG1 : rot 172:sc= 2.26 USER MOD Set 2.2: A 54 LYS NZ :NH3+ -178:sc= 2.44 (180deg=1.19) USER MOD Set 3.1: A 20 HIS : no HE2:sc= 0.752 K(o=0.75,f=-5.1!) USER MOD Set 3.2: A 53 HIS : no HD1:sc= 0 X(o=0.75,f=0.75) USER MOD Set 4.1: A 17 HIS : no HD1:sc= -0.0453 X(o=-0.54,f=-0.49) USER MOD Set 4.2: A 30 HIS : no HE2:sc= -0.493 K(o=-0.54,f=-4.2!) USER MOD Set 5.1: A 5 THR OG1 : rot 180:sc= -0.0293 USER MOD Set 5.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 91:sc= 0.223 USER MOD Single : A 8 ASN : amide:sc= -0.129 K(o=-0.13,f=-2.9!) USER MOD Single : A 12 ASN : amide:sc= -1.42 K(o=-1.4,f=-3.6!) USER MOD Single : A 18 LYS NZ :NH3+ -124:sc= 0.823 (180deg=-0.22!) USER MOD Single : A 23 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0178) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -129:sc= 1.1 (180deg=0.169) USER MOD Single : A 49 CYS SG : rot 180:sc=-0.00114 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0.0977 USER MOD Single : A 65 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 170:sc= -0.0051 (180deg=-0.178) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 -8.811 -10.467 -0.905 1.00 10.00 N ATOM 14 CA ASP A 2 -7.712 -11.337 -0.506 1.00 10.00 C ATOM 15 C ASP A 2 -6.333 -10.751 -0.887 1.00 10.00 C ATOM 16 O ASP A 2 -5.852 -9.860 -0.187 1.00 10.00 O ATOM 17 CB ASP A 2 -8.025 -12.718 -1.105 1.00 10.00 C ATOM 18 CG ASP A 2 -8.269 -12.618 -2.600 1.00 10.00 C ATOM 19 OD1 ASP A 2 -9.327 -12.053 -2.959 1.00 10.00 O ATOM 20 OD2 ASP A 2 -7.317 -12.967 -3.325 1.00 10.00 O ATOM 0 HA ASP A 2 -7.634 -11.430 0.577 1.00 10.00 H new ATOM 0 HB2 ASP A 2 -7.196 -13.399 -0.913 1.00 10.00 H new ATOM 0 HB3 ASP A 2 -8.903 -13.140 -0.617 1.00 10.00 H new ATOM 25 N VAL A 3 -5.694 -11.230 -1.963 1.00 10.00 N ATOM 26 CA VAL A 3 -4.455 -10.688 -2.517 1.00 10.00 C ATOM 27 C VAL A 3 -4.711 -10.245 -3.962 1.00 10.00 C ATOM 28 O VAL A 3 -4.751 -11.062 -4.877 1.00 10.00 O ATOM 29 CB VAL A 3 -3.313 -11.718 -2.421 1.00 10.00 C ATOM 30 CG1 VAL A 3 -2.009 -11.132 -2.983 1.00 10.00 C ATOM 31 CG2 VAL A 3 -3.070 -12.137 -0.964 1.00 10.00 C ATOM 0 H VAL A 3 -6.041 -12.034 -2.487 1.00 10.00 H new ATOM 0 HA VAL A 3 -4.139 -9.821 -1.938 1.00 10.00 H new ATOM 0 HB VAL A 3 -3.611 -12.589 -3.005 1.00 10.00 H new ATOM 0 HG11 VAL A 3 -1.214 -11.874 -2.907 1.00 10.00 H new ATOM 0 HG12 VAL A 3 -2.153 -10.861 -4.029 1.00 10.00 H new ATOM 0 HG13 VAL A 3 -1.733 -10.245 -2.413 1.00 10.00 H new ATOM 0 HG21 VAL A 3 -2.259 -12.864 -0.925 1.00 10.00 H new ATOM 0 HG22 VAL A 3 -2.801 -11.261 -0.374 1.00 10.00 H new ATOM 0 HG23 VAL A 3 -3.978 -12.583 -0.558 1.00 10.00 H new ATOM 41 N VAL A 4 -4.888 -8.938 -4.172 1.00 10.00 N ATOM 42 CA VAL A 4 -5.207 -8.382 -5.483 1.00 10.00 C ATOM 43 C VAL A 4 -3.990 -8.468 -6.412 1.00 10.00 C ATOM 44 O VAL A 4 -4.109 -8.952 -7.533 1.00 10.00 O ATOM 45 CB VAL A 4 -5.719 -6.933 -5.352 1.00 10.00 C ATOM 46 CG1 VAL A 4 -6.276 -6.430 -6.689 1.00 10.00 C ATOM 47 CG2 VAL A 4 -6.801 -6.791 -4.273 1.00 10.00 C ATOM 0 H VAL A 4 -4.813 -8.237 -3.435 1.00 10.00 H new ATOM 0 HA VAL A 4 -6.008 -8.973 -5.927 1.00 10.00 H new ATOM 0 HB VAL A 4 -4.861 -6.329 -5.056 1.00 10.00 H new ATOM 0 HG11 VAL A 4 -6.631 -5.406 -6.573 1.00 10.00 H new ATOM 0 HG12 VAL A 4 -5.490 -6.458 -7.444 1.00 10.00 H new ATOM 0 HG13 VAL A 4 -7.103 -7.068 -7.002 1.00 10.00 H new ATOM 0 HG21 VAL A 4 -7.128 -5.753 -4.220 1.00 10.00 H new ATOM 0 HG22 VAL A 4 -7.650 -7.427 -4.523 1.00 10.00 H new ATOM 0 HG23 VAL A 4 -6.394 -7.093 -3.308 1.00 10.00 H new ATOM 57 N THR A 5 -2.827 -7.998 -5.933 1.00 10.00 N ATOM 58 CA THR A 5 -1.591 -7.854 -6.718 1.00 10.00 C ATOM 59 C THR A 5 -1.708 -6.835 -7.864 1.00 10.00 C ATOM 60 O THR A 5 -2.588 -6.926 -8.708 1.00 10.00 O ATOM 61 CB THR A 5 -1.033 -9.230 -7.148 1.00 10.00 C ATOM 62 OG1 THR A 5 -0.110 -9.679 -6.176 1.00 10.00 O ATOM 63 CG2 THR A 5 -0.278 -9.213 -8.475 1.00 10.00 C ATOM 0 H THR A 5 -2.718 -7.700 -4.964 1.00 10.00 H new ATOM 0 HA THR A 5 -0.843 -7.415 -6.058 1.00 10.00 H new ATOM 0 HB THR A 5 -1.904 -9.876 -7.255 1.00 10.00 H new ATOM 0 HG1 THR A 5 0.246 -10.552 -6.442 1.00 10.00 H new ATOM 0 HG21 THR A 5 0.080 -10.217 -8.703 1.00 10.00 H new ATOM 0 HG22 THR A 5 -0.945 -8.877 -9.269 1.00 10.00 H new ATOM 0 HG23 THR A 5 0.571 -8.533 -8.402 1.00 10.00 H new ATOM 71 N TYR A 6 -0.800 -5.847 -7.881 1.00 10.00 N ATOM 72 CA TYR A 6 -0.634 -4.915 -8.994 1.00 10.00 C ATOM 73 C TYR A 6 0.644 -5.235 -9.768 1.00 10.00 C ATOM 74 O TYR A 6 1.737 -5.005 -9.237 1.00 10.00 O ATOM 75 CB TYR A 6 -0.562 -3.465 -8.501 1.00 10.00 C ATOM 76 CG TYR A 6 -1.873 -2.795 -8.117 1.00 10.00 C ATOM 77 CD1 TYR A 6 -3.090 -3.500 -7.984 1.00 10.00 C ATOM 78 CD2 TYR A 6 -1.854 -1.415 -7.874 1.00 10.00 C ATOM 79 CE1 TYR A 6 -4.264 -2.821 -7.598 1.00 10.00 C ATOM 80 CE2 TYR A 6 -3.033 -0.733 -7.556 1.00 10.00 C ATOM 81 CZ TYR A 6 -4.236 -1.430 -7.398 1.00 10.00 C ATOM 82 OH TYR A 6 -5.349 -0.738 -7.026 1.00 10.00 O ATOM 0 H TYR A 6 -0.155 -5.675 -7.110 1.00 10.00 H new ATOM 0 HA TYR A 6 -1.502 -5.026 -9.644 1.00 10.00 H new ATOM 0 HB2 TYR A 6 0.099 -3.435 -7.635 1.00 10.00 H new ATOM 0 HB3 TYR A 6 -0.092 -2.866 -9.281 1.00 10.00 H new ATOM 0 HD1 TYR A 6 -3.121 -4.562 -8.178 1.00 10.00 H new ATOM 0 HD2 TYR A 6 -0.921 -0.874 -7.933 1.00 10.00 H new ATOM 0 HE1 TYR A 6 -5.184 -3.369 -7.456 1.00 10.00 H new ATOM 0 HE2 TYR A 6 -3.015 0.340 -7.431 1.00 10.00 H new ATOM 0 HH TYR A 6 -5.394 -0.693 -6.048 1.00 10.00 H new ATOM 92 N GLU A 7 0.497 -5.759 -10.988 1.00 10.00 N ATOM 93 CA GLU A 7 1.573 -6.143 -11.890 1.00 10.00 C ATOM 94 C GLU A 7 1.975 -4.988 -12.814 1.00 10.00 C ATOM 95 O GLU A 7 1.187 -4.537 -13.642 1.00 10.00 O ATOM 96 CB GLU A 7 1.177 -7.400 -12.682 1.00 10.00 C ATOM 97 CG GLU A 7 0.442 -8.434 -11.807 1.00 10.00 C ATOM 98 CD GLU A 7 -1.073 -8.354 -11.955 1.00 10.00 C ATOM 99 OE1 GLU A 7 -1.590 -7.225 -11.807 1.00 10.00 O ATOM 100 OE2 GLU A 7 -1.668 -9.423 -12.202 1.00 10.00 O ATOM 0 H GLU A 7 -0.425 -5.934 -11.388 1.00 10.00 H new ATOM 0 HA GLU A 7 2.453 -6.382 -11.293 1.00 10.00 H new ATOM 0 HB2 GLU A 7 0.538 -7.114 -13.517 1.00 10.00 H new ATOM 0 HB3 GLU A 7 2.071 -7.856 -13.106 1.00 10.00 H new ATOM 0 HG2 GLU A 7 0.777 -9.436 -12.075 1.00 10.00 H new ATOM 0 HG3 GLU A 7 0.710 -8.277 -10.762 1.00 10.00 H new ATOM 107 N ASN A 8 3.212 -4.506 -12.661 1.00 10.00 N ATOM 108 CA ASN A 8 3.694 -3.266 -13.261 1.00 10.00 C ATOM 109 C ASN A 8 5.055 -3.559 -13.891 1.00 10.00 C ATOM 110 O ASN A 8 5.820 -4.364 -13.356 1.00 10.00 O ATOM 111 CB ASN A 8 3.771 -2.153 -12.194 1.00 10.00 C ATOM 112 CG ASN A 8 2.886 -2.455 -10.997 1.00 10.00 C ATOM 113 OD1 ASN A 8 1.669 -2.402 -11.073 1.00 10.00 O ATOM 114 ND2 ASN A 8 3.471 -2.887 -9.892 1.00 10.00 N ATOM 0 H ASN A 8 3.920 -4.982 -12.102 1.00 10.00 H new ATOM 0 HA ASN A 8 3.012 -2.908 -14.032 1.00 10.00 H new ATOM 0 HB2 ASN A 8 4.803 -2.038 -11.863 1.00 10.00 H new ATOM 0 HB3 ASN A 8 3.471 -1.203 -12.637 1.00 10.00 H new ATOM 0 HD21 ASN A 8 2.904 -3.179 -9.096 1.00 10.00 H new ATOM 0 HD22 ASN A 8 4.489 -2.928 -9.836 1.00 10.00 H new ATOM 121 N ALA A 9 5.384 -2.906 -15.003 1.00 10.00 N ATOM 122 CA ALA A 9 6.637 -3.114 -15.721 1.00 10.00 C ATOM 123 C ALA A 9 7.863 -2.835 -14.838 1.00 10.00 C ATOM 124 O ALA A 9 8.937 -3.386 -15.065 1.00 10.00 O ATOM 125 CB ALA A 9 6.638 -2.230 -16.969 1.00 10.00 C ATOM 0 H ALA A 9 4.779 -2.208 -15.436 1.00 10.00 H new ATOM 0 HA ALA A 9 6.707 -4.162 -16.012 1.00 10.00 H new ATOM 0 HB1 ALA A 9 7.569 -2.375 -17.517 1.00 10.00 H new ATOM 0 HB2 ALA A 9 5.796 -2.500 -17.607 1.00 10.00 H new ATOM 0 HB3 ALA A 9 6.549 -1.184 -16.674 1.00 10.00 H new ATOM 131 N ALA A 10 7.693 -1.999 -13.807 1.00 10.00 N ATOM 132 CA ALA A 10 8.736 -1.683 -12.834 1.00 10.00 C ATOM 133 C ALA A 10 8.869 -2.718 -11.702 1.00 10.00 C ATOM 134 O ALA A 10 9.739 -2.558 -10.848 1.00 10.00 O ATOM 135 CB ALA A 10 8.465 -0.287 -12.271 1.00 10.00 C ATOM 0 H ALA A 10 6.812 -1.518 -13.626 1.00 10.00 H new ATOM 0 HA ALA A 10 9.693 -1.712 -13.354 1.00 10.00 H new ATOM 0 HB1 ALA A 10 9.234 -0.033 -11.542 1.00 10.00 H new ATOM 0 HB2 ALA A 10 8.479 0.441 -13.082 1.00 10.00 H new ATOM 0 HB3 ALA A 10 7.488 -0.273 -11.788 1.00 10.00 H new ATOM 141 N GLY A 11 8.015 -3.750 -11.665 1.00 10.00 N ATOM 142 CA GLY A 11 7.995 -4.766 -10.611 1.00 10.00 C ATOM 143 C GLY A 11 6.631 -4.787 -9.924 1.00 10.00 C ATOM 144 O GLY A 11 6.131 -3.731 -9.525 1.00 10.00 O ATOM 0 H GLY A 11 7.306 -3.902 -12.382 1.00 10.00 H new ATOM 0 HA2 GLY A 11 8.211 -5.746 -11.036 1.00 10.00 H new ATOM 0 HA3 GLY A 11 8.776 -4.557 -9.879 1.00 10.00 H new ATOM 148 N ASN A 12 6.007 -5.960 -9.773 1.00 10.00 N ATOM 149 CA ASN A 12 4.718 -6.036 -9.085 1.00 10.00 C ATOM 150 C ASN A 12 4.887 -5.692 -7.600 1.00 10.00 C ATOM 151 O ASN A 12 5.995 -5.801 -7.074 1.00 10.00 O ATOM 152 CB ASN A 12 3.967 -7.367 -9.246 1.00 10.00 C ATOM 153 CG ASN A 12 4.174 -8.100 -10.572 1.00 10.00 C ATOM 154 OD1 ASN A 12 4.701 -7.566 -11.540 1.00 10.00 O ATOM 155 ND2 ASN A 12 3.753 -9.354 -10.641 1.00 10.00 N ATOM 0 H ASN A 12 6.366 -6.853 -10.111 1.00 10.00 H new ATOM 0 HA ASN A 12 4.088 -5.296 -9.578 1.00 10.00 H new ATOM 0 HB2 ASN A 12 4.269 -8.031 -8.436 1.00 10.00 H new ATOM 0 HB3 ASN A 12 2.901 -7.177 -9.122 1.00 10.00 H new ATOM 0 HD21 ASN A 12 3.867 -9.883 -11.506 1.00 10.00 H new ATOM 0 HD22 ASN A 12 3.315 -9.790 -9.830 1.00 10.00 H new ATOM 162 N VAL A 13 3.797 -5.272 -6.950 1.00 10.00 N ATOM 163 CA VAL A 13 3.843 -4.720 -5.587 1.00 10.00 C ATOM 164 C VAL A 13 2.952 -5.436 -4.553 1.00 10.00 C ATOM 165 O VAL A 13 2.979 -5.093 -3.375 1.00 10.00 O ATOM 166 CB VAL A 13 3.650 -3.194 -5.656 1.00 10.00 C ATOM 167 CG1 VAL A 13 2.320 -2.821 -6.306 1.00 10.00 C ATOM 168 CG2 VAL A 13 3.736 -2.507 -4.293 1.00 10.00 C ATOM 0 H VAL A 13 2.859 -5.304 -7.350 1.00 10.00 H new ATOM 0 HA VAL A 13 4.834 -4.924 -5.182 1.00 10.00 H new ATOM 0 HB VAL A 13 4.478 -2.837 -6.269 1.00 10.00 H new ATOM 0 HG11 VAL A 13 2.221 -1.736 -6.336 1.00 10.00 H new ATOM 0 HG12 VAL A 13 2.288 -3.217 -7.321 1.00 10.00 H new ATOM 0 HG13 VAL A 13 1.500 -3.244 -5.726 1.00 10.00 H new ATOM 0 HG21 VAL A 13 3.591 -1.434 -4.417 1.00 10.00 H new ATOM 0 HG22 VAL A 13 2.962 -2.904 -3.636 1.00 10.00 H new ATOM 0 HG23 VAL A 13 4.716 -2.692 -3.853 1.00 10.00 H new ATOM 178 N THR A 14 2.189 -6.458 -4.957 1.00 10.00 N ATOM 179 CA THR A 14 1.434 -7.313 -4.030 1.00 10.00 C ATOM 180 C THR A 14 0.513 -6.536 -3.076 1.00 10.00 C ATOM 181 O THR A 14 0.744 -6.451 -1.876 1.00 10.00 O ATOM 182 CB THR A 14 2.372 -8.316 -3.332 1.00 10.00 C ATOM 183 OG1 THR A 14 2.909 -9.150 -4.336 1.00 10.00 O ATOM 184 CG2 THR A 14 1.668 -9.262 -2.354 1.00 10.00 C ATOM 0 H THR A 14 2.077 -6.717 -5.937 1.00 10.00 H new ATOM 0 HA THR A 14 0.732 -7.898 -4.624 1.00 10.00 H new ATOM 0 HB THR A 14 3.100 -7.726 -2.775 1.00 10.00 H new ATOM 0 HG1 THR A 14 3.515 -9.804 -3.929 1.00 10.00 H new ATOM 0 HG21 THR A 14 2.400 -9.934 -1.907 1.00 10.00 H new ATOM 0 HG22 THR A 14 1.184 -8.680 -1.570 1.00 10.00 H new ATOM 0 HG23 THR A 14 0.918 -9.846 -2.888 1.00 10.00 H new ATOM 192 N PHE A 15 -0.587 -6.014 -3.626 1.00 10.00 N ATOM 193 CA PHE A 15 -1.758 -5.593 -2.862 1.00 10.00 C ATOM 194 C PHE A 15 -2.350 -6.780 -2.089 1.00 10.00 C ATOM 195 O PHE A 15 -3.071 -7.587 -2.678 1.00 10.00 O ATOM 196 CB PHE A 15 -2.818 -5.050 -3.831 1.00 10.00 C ATOM 197 CG PHE A 15 -2.791 -3.565 -4.075 1.00 10.00 C ATOM 198 CD1 PHE A 15 -1.573 -2.888 -4.251 1.00 10.00 C ATOM 199 CD2 PHE A 15 -4.003 -2.854 -4.093 1.00 10.00 C ATOM 200 CE1 PHE A 15 -1.560 -1.487 -4.286 1.00 10.00 C ATOM 201 CE2 PHE A 15 -3.988 -1.454 -4.121 1.00 10.00 C ATOM 202 CZ PHE A 15 -2.760 -0.775 -4.123 1.00 10.00 C ATOM 0 H PHE A 15 -0.687 -5.871 -4.631 1.00 10.00 H new ATOM 0 HA PHE A 15 -1.459 -4.821 -2.152 1.00 10.00 H new ATOM 0 HB2 PHE A 15 -2.700 -5.558 -4.788 1.00 10.00 H new ATOM 0 HB3 PHE A 15 -3.803 -5.317 -3.448 1.00 10.00 H new ATOM 0 HD1 PHE A 15 -0.653 -3.443 -4.359 1.00 10.00 H new ATOM 0 HD2 PHE A 15 -4.943 -3.386 -4.085 1.00 10.00 H new ATOM 0 HE1 PHE A 15 -0.631 -0.957 -4.438 1.00 10.00 H new ATOM 0 HE2 PHE A 15 -4.915 -0.901 -4.141 1.00 10.00 H new ATOM 0 HZ PHE A 15 -2.737 0.298 -3.999 1.00 10.00 H new ATOM 212 N ASP A 16 -2.082 -6.871 -0.789 1.00 10.00 N ATOM 213 CA ASP A 16 -2.439 -7.976 0.078 1.00 10.00 C ATOM 214 C ASP A 16 -3.557 -7.528 1.036 1.00 10.00 C ATOM 215 O ASP A 16 -3.358 -7.331 2.239 1.00 10.00 O ATOM 216 CB ASP A 16 -1.150 -8.444 0.758 1.00 10.00 C ATOM 217 CG ASP A 16 -0.489 -7.363 1.599 1.00 10.00 C ATOM 218 OD1 ASP A 16 -0.537 -6.182 1.188 1.00 10.00 O ATOM 219 OD2 ASP A 16 0.037 -7.730 2.669 1.00 10.00 O ATOM 0 H ASP A 16 -1.583 -6.133 -0.292 1.00 10.00 H new ATOM 0 HA ASP A 16 -2.853 -8.831 -0.457 1.00 10.00 H new ATOM 0 HB2 ASP A 16 -1.372 -9.303 1.391 1.00 10.00 H new ATOM 0 HB3 ASP A 16 -0.448 -8.783 -0.004 1.00 10.00 H new ATOM 224 N HIS A 17 -4.756 -7.364 0.465 1.00 10.00 N ATOM 225 CA HIS A 17 -5.931 -6.792 1.117 1.00 10.00 C ATOM 226 C HIS A 17 -6.187 -7.479 2.463 1.00 10.00 C ATOM 227 O HIS A 17 -6.399 -6.812 3.474 1.00 10.00 O ATOM 228 CB HIS A 17 -7.152 -6.912 0.182 1.00 10.00 C ATOM 229 CG HIS A 17 -7.974 -5.655 0.008 1.00 10.00 C ATOM 230 ND1 HIS A 17 -8.394 -5.144 -1.194 1.00 10.00 N ATOM 231 CD2 HIS A 17 -8.335 -4.760 0.980 1.00 10.00 C ATOM 232 CE1 HIS A 17 -8.978 -3.962 -0.948 1.00 10.00 C ATOM 233 NE2 HIS A 17 -8.952 -3.656 0.363 1.00 10.00 N ATOM 0 H HIS A 17 -4.937 -7.638 -0.501 1.00 10.00 H new ATOM 0 HA HIS A 17 -5.754 -5.735 1.318 1.00 10.00 H new ATOM 0 HB2 HIS A 17 -6.804 -7.235 -0.799 1.00 10.00 H new ATOM 0 HB3 HIS A 17 -7.802 -7.699 0.564 1.00 10.00 H new ATOM 0 HD2 HIS A 17 -8.173 -4.881 2.041 1.00 10.00 H new ATOM 0 HE1 HIS A 17 -9.416 -3.332 -1.709 1.00 10.00 H new ATOM 0 HE2 HIS A 17 -9.303 -2.809 0.811 1.00 10.00 H new ATOM 241 N LYS A 18 -6.138 -8.816 2.471 1.00 10.00 N ATOM 242 CA LYS A 18 -6.257 -9.603 3.683 1.00 10.00 C ATOM 243 C LYS A 18 -5.054 -9.413 4.614 1.00 10.00 C ATOM 244 O LYS A 18 -5.235 -9.015 5.756 1.00 10.00 O ATOM 245 CB LYS A 18 -6.457 -11.087 3.331 1.00 10.00 C ATOM 246 CG LYS A 18 -7.877 -11.574 3.665 1.00 10.00 C ATOM 247 CD LYS A 18 -7.934 -13.103 3.830 1.00 10.00 C ATOM 248 CE LYS A 18 -7.401 -13.583 5.192 1.00 10.00 C ATOM 249 NZ LYS A 18 -8.275 -13.167 6.310 1.00 10.00 N ATOM 0 H LYS A 18 -6.014 -9.376 1.628 1.00 10.00 H new ATOM 0 HA LYS A 18 -7.133 -9.249 4.227 1.00 10.00 H new ATOM 0 HB2 LYS A 18 -6.263 -11.237 2.269 1.00 10.00 H new ATOM 0 HB3 LYS A 18 -5.730 -11.690 3.876 1.00 10.00 H new ATOM 0 HG2 LYS A 18 -8.218 -11.097 4.584 1.00 10.00 H new ATOM 0 HG3 LYS A 18 -8.561 -11.268 2.874 1.00 10.00 H new ATOM 0 HD2 LYS A 18 -8.965 -13.437 3.712 1.00 10.00 H new ATOM 0 HD3 LYS A 18 -7.354 -13.570 3.034 1.00 10.00 H new ATOM 0 HE2 LYS A 18 -7.315 -14.670 5.185 1.00 10.00 H new ATOM 0 HE3 LYS A 18 -6.398 -13.185 5.349 1.00 10.00 H new ATOM 0 HZ1 LYS A 18 -7.718 -12.628 7.004 1.00 10.00 H new ATOM 0 HZ2 LYS A 18 -9.045 -12.571 5.945 1.00 10.00 H new ATOM 0 HZ3 LYS A 18 -8.677 -14.010 6.768 1.00 10.00 H new ATOM 263 N ALA A 19 -3.834 -9.728 4.169 1.00 10.00 N ATOM 264 CA ALA A 19 -2.678 -9.803 5.062 1.00 10.00 C ATOM 265 C ALA A 19 -2.397 -8.479 5.782 1.00 10.00 C ATOM 266 O ALA A 19 -2.247 -8.468 7.005 1.00 10.00 O ATOM 267 CB ALA A 19 -1.455 -10.301 4.301 1.00 10.00 C ATOM 0 H ALA A 19 -3.623 -9.935 3.193 1.00 10.00 H new ATOM 0 HA ALA A 19 -2.917 -10.522 5.845 1.00 10.00 H new ATOM 0 HB1 ALA A 19 -0.602 -10.352 4.977 1.00 10.00 H new ATOM 0 HB2 ALA A 19 -1.657 -11.293 3.896 1.00 10.00 H new ATOM 0 HB3 ALA A 19 -1.230 -9.615 3.484 1.00 10.00 H new ATOM 273 N HIS A 20 -2.393 -7.349 5.060 1.00 10.00 N ATOM 274 CA HIS A 20 -2.335 -6.058 5.742 1.00 10.00 C ATOM 275 C HIS A 20 -3.510 -5.900 6.722 1.00 10.00 C ATOM 276 O HIS A 20 -3.298 -5.511 7.866 1.00 10.00 O ATOM 277 CB HIS A 20 -2.250 -4.881 4.757 1.00 10.00 C ATOM 278 CG HIS A 20 -0.845 -4.523 4.337 1.00 10.00 C ATOM 279 ND1 HIS A 20 0.090 -5.422 3.911 1.00 10.00 N ATOM 280 CD2 HIS A 20 -0.260 -3.279 4.295 1.00 10.00 C ATOM 281 CE1 HIS A 20 1.195 -4.742 3.595 1.00 10.00 C ATOM 282 NE2 HIS A 20 1.058 -3.422 3.819 1.00 10.00 N ATOM 0 H HIS A 20 -2.428 -7.305 4.042 1.00 10.00 H new ATOM 0 HA HIS A 20 -1.412 -6.039 6.322 1.00 10.00 H new ATOM 0 HB2 HIS A 20 -2.832 -5.124 3.868 1.00 10.00 H new ATOM 0 HB3 HIS A 20 -2.714 -4.007 5.213 1.00 10.00 H new ATOM 0 HD1 HIS A 20 -0.033 -6.432 3.846 1.00 10.00 H new ATOM 0 HD2 HIS A 20 -0.731 -2.350 4.579 1.00 10.00 H new ATOM 0 HE1 HIS A 20 2.093 -5.198 3.205 1.00 10.00 H new ATOM 290 N ALA A 21 -4.744 -6.225 6.317 1.00 10.00 N ATOM 291 CA ALA A 21 -5.903 -6.119 7.204 1.00 10.00 C ATOM 292 C ALA A 21 -5.787 -6.942 8.497 1.00 10.00 C ATOM 293 O ALA A 21 -6.124 -6.443 9.568 1.00 10.00 O ATOM 294 CB ALA A 21 -7.190 -6.460 6.460 1.00 10.00 C ATOM 0 H ALA A 21 -4.963 -6.563 5.380 1.00 10.00 H new ATOM 0 HA ALA A 21 -5.933 -5.077 7.521 1.00 10.00 H new ATOM 0 HB1 ALA A 21 -8.037 -6.374 7.140 1.00 10.00 H new ATOM 0 HB2 ALA A 21 -7.322 -5.770 5.627 1.00 10.00 H new ATOM 0 HB3 ALA A 21 -7.131 -7.480 6.080 1.00 10.00 H new ATOM 300 N GLU A 22 -5.317 -8.188 8.406 1.00 10.00 N ATOM 301 CA GLU A 22 -5.119 -9.081 9.545 1.00 10.00 C ATOM 302 C GLU A 22 -4.280 -8.407 10.648 1.00 10.00 C ATOM 303 O GLU A 22 -4.584 -8.522 11.832 1.00 10.00 O ATOM 304 CB GLU A 22 -4.443 -10.373 9.052 1.00 10.00 C ATOM 305 CG GLU A 22 -5.307 -11.195 8.074 1.00 10.00 C ATOM 306 CD GLU A 22 -6.097 -12.319 8.727 1.00 10.00 C ATOM 307 OE1 GLU A 22 -5.464 -13.184 9.361 1.00 10.00 O ATOM 308 OE2 GLU A 22 -7.322 -12.359 8.478 1.00 10.00 O ATOM 0 H GLU A 22 -5.058 -8.612 7.515 1.00 10.00 H new ATOM 0 HA GLU A 22 -6.088 -9.320 9.984 1.00 10.00 H new ATOM 0 HB2 GLU A 22 -3.503 -10.116 8.564 1.00 10.00 H new ATOM 0 HB3 GLU A 22 -4.196 -10.994 9.913 1.00 10.00 H new ATOM 0 HG2 GLU A 22 -6.002 -10.524 7.570 1.00 10.00 H new ATOM 0 HG3 GLU A 22 -4.661 -11.620 7.306 1.00 10.00 H new ATOM 315 N LYS A 23 -3.212 -7.706 10.249 1.00 10.00 N ATOM 316 CA LYS A 23 -2.278 -7.036 11.149 1.00 10.00 C ATOM 317 C LYS A 23 -2.714 -5.612 11.539 1.00 10.00 C ATOM 318 O LYS A 23 -2.560 -5.202 12.687 1.00 10.00 O ATOM 319 CB LYS A 23 -0.911 -6.996 10.453 1.00 10.00 C ATOM 320 CG LYS A 23 0.209 -7.344 11.428 1.00 10.00 C ATOM 321 CD LYS A 23 1.546 -7.139 10.703 1.00 10.00 C ATOM 322 CE LYS A 23 2.739 -7.763 11.433 1.00 10.00 C ATOM 323 NZ LYS A 23 2.903 -7.205 12.791 1.00 10.00 N ATOM 0 H LYS A 23 -2.971 -7.589 9.265 1.00 10.00 H new ATOM 0 HA LYS A 23 -2.241 -7.598 12.082 1.00 10.00 H new ATOM 0 HB2 LYS A 23 -0.903 -7.698 9.619 1.00 10.00 H new ATOM 0 HB3 LYS A 23 -0.740 -6.003 10.036 1.00 10.00 H new ATOM 0 HG2 LYS A 23 0.154 -6.711 12.314 1.00 10.00 H new ATOM 0 HG3 LYS A 23 0.113 -8.375 11.767 1.00 10.00 H new ATOM 0 HD2 LYS A 23 1.477 -7.568 9.703 1.00 10.00 H new ATOM 0 HD3 LYS A 23 1.724 -6.071 10.580 1.00 10.00 H new ATOM 0 HE2 LYS A 23 2.602 -8.842 11.498 1.00 10.00 H new ATOM 0 HE3 LYS A 23 3.648 -7.591 10.857 1.00 10.00 H new ATOM 0 HZ1 LYS A 23 3.759 -7.601 13.228 1.00 10.00 H new ATOM 0 HZ2 LYS A 23 2.991 -6.170 12.733 1.00 10.00 H new ATOM 0 HZ3 LYS A 23 2.074 -7.450 13.369 1.00 10.00 H new ATOM 337 N LEU A 24 -3.177 -4.843 10.552 1.00 10.00 N ATOM 338 CA LEU A 24 -3.467 -3.414 10.620 1.00 10.00 C ATOM 339 C LEU A 24 -4.963 -3.173 10.850 1.00 10.00 C ATOM 340 O LEU A 24 -5.367 -2.738 11.926 1.00 10.00 O ATOM 341 CB LEU A 24 -2.938 -2.748 9.341 1.00 10.00 C ATOM 342 CG LEU A 24 -1.424 -2.920 9.124 1.00 10.00 C ATOM 343 CD1 LEU A 24 -1.063 -2.436 7.719 1.00 10.00 C ATOM 344 CD2 LEU A 24 -0.609 -2.135 10.159 1.00 10.00 C ATOM 0 H LEU A 24 -3.371 -5.228 9.627 1.00 10.00 H new ATOM 0 HA LEU A 24 -2.961 -2.960 11.472 1.00 10.00 H new ATOM 0 HB2 LEU A 24 -3.467 -3.163 8.483 1.00 10.00 H new ATOM 0 HB3 LEU A 24 -3.171 -1.684 9.375 1.00 10.00 H new ATOM 0 HG LEU A 24 -1.181 -3.976 9.240 1.00 10.00 H new ATOM 0 HD11 LEU A 24 0.008 -2.555 7.557 1.00 10.00 H new ATOM 0 HD12 LEU A 24 -1.609 -3.023 6.980 1.00 10.00 H new ATOM 0 HD13 LEU A 24 -1.331 -1.385 7.616 1.00 10.00 H new ATOM 0 HD21 LEU A 24 0.455 -2.282 9.972 1.00 10.00 H new ATOM 0 HD22 LEU A 24 -0.848 -1.074 10.082 1.00 10.00 H new ATOM 0 HD23 LEU A 24 -0.854 -2.490 11.160 1.00 10.00 H new ATOM 356 N GLY A 25 -5.788 -3.434 9.837 1.00 10.00 N ATOM 357 CA GLY A 25 -7.223 -3.300 9.859 1.00 10.00 C ATOM 358 C GLY A 25 -7.666 -2.763 8.504 1.00 10.00 C ATOM 359 O GLY A 25 -6.957 -2.855 7.503 1.00 10.00 O ATOM 0 H GLY A 25 -5.443 -3.762 8.935 1.00 10.00 H new ATOM 0 HA2 GLY A 25 -7.693 -4.263 10.059 1.00 10.00 H new ATOM 0 HA3 GLY A 25 -7.530 -2.623 10.656 1.00 10.00 H new ATOM 363 N CYS A 26 -8.840 -2.154 8.502 1.00 10.00 N ATOM 364 CA CYS A 26 -9.408 -1.458 7.350 1.00 10.00 C ATOM 365 C CYS A 26 -9.132 0.036 7.460 1.00 10.00 C ATOM 366 O CYS A 26 -8.510 0.610 6.570 1.00 10.00 O ATOM 367 CB CYS A 26 -10.880 -1.735 7.201 1.00 10.00 C ATOM 368 SG CYS A 26 -11.285 -3.497 7.416 1.00 10.00 S ATOM 0 H CYS A 26 -9.445 -2.127 9.323 1.00 10.00 H new ATOM 0 HA CYS A 26 -8.926 -1.837 6.449 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -11.433 -1.147 7.933 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -11.210 -1.408 6.215 1.00 10.00 H new ATOM 0 HG CYS A 26 -12.566 -3.668 7.278 1.00 10.00 H new ATOM 373 N ASP A 27 -9.543 0.654 8.573 1.00 10.00 N ATOM 374 CA ASP A 27 -9.304 2.061 8.865 1.00 10.00 C ATOM 375 C ASP A 27 -7.819 2.423 8.707 1.00 10.00 C ATOM 376 O ASP A 27 -7.474 3.425 8.090 1.00 10.00 O ATOM 377 CB ASP A 27 -9.847 2.368 10.261 1.00 10.00 C ATOM 378 CG ASP A 27 -9.671 3.840 10.595 1.00 10.00 C ATOM 379 OD1 ASP A 27 -10.289 4.661 9.883 1.00 10.00 O ATOM 380 OD2 ASP A 27 -8.912 4.107 11.548 1.00 10.00 O ATOM 0 H ASP A 27 -10.062 0.174 9.308 1.00 10.00 H new ATOM 0 HA ASP A 27 -9.832 2.686 8.145 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -10.903 2.102 10.312 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -9.328 1.758 11.000 1.00 10.00 H new ATOM 385 N ALA A 28 -6.944 1.509 9.141 1.00 10.00 N ATOM 386 CA ALA A 28 -5.501 1.532 8.918 1.00 10.00 C ATOM 387 C ALA A 28 -5.072 1.898 7.477 1.00 10.00 C ATOM 388 O ALA A 28 -3.980 2.433 7.288 1.00 10.00 O ATOM 389 CB ALA A 28 -4.932 0.170 9.328 1.00 10.00 C ATOM 0 H ALA A 28 -7.240 0.697 9.682 1.00 10.00 H new ATOM 0 HA ALA A 28 -5.093 2.335 9.532 1.00 10.00 H new ATOM 0 HB1 ALA A 28 -3.854 0.164 9.170 1.00 10.00 H new ATOM 0 HB2 ALA A 28 -5.145 -0.011 10.381 1.00 10.00 H new ATOM 0 HB3 ALA A 28 -5.392 -0.613 8.725 1.00 10.00 H new ATOM 395 N CYS A 29 -5.908 1.612 6.469 1.00 10.00 N ATOM 396 CA CYS A 29 -5.723 2.019 5.074 1.00 10.00 C ATOM 397 C CYS A 29 -6.854 2.936 4.570 1.00 10.00 C ATOM 398 O CYS A 29 -6.783 3.434 3.449 1.00 10.00 O ATOM 399 CB CYS A 29 -5.699 0.784 4.213 1.00 10.00 C ATOM 400 SG CYS A 29 -4.080 -0.065 4.163 1.00 10.00 S ATOM 0 H CYS A 29 -6.761 1.071 6.611 1.00 10.00 H new ATOM 0 HA CYS A 29 -4.788 2.576 5.015 1.00 10.00 H new ATOM 0 HB2 CYS A 29 -6.452 0.085 4.579 1.00 10.00 H new ATOM 0 HB3 CYS A 29 -5.985 1.057 3.197 1.00 10.00 H new ATOM 0 HG CYS A 29 -4.163 -1.114 3.400 1.00 10.00 H new ATOM 405 N HIS A 30 -7.922 3.118 5.350 1.00 10.00 N ATOM 406 CA HIS A 30 -9.184 3.666 4.890 1.00 10.00 C ATOM 407 C HIS A 30 -9.854 4.562 5.931 1.00 10.00 C ATOM 408 O HIS A 30 -10.851 4.168 6.531 1.00 10.00 O ATOM 409 CB HIS A 30 -10.112 2.506 4.508 1.00 10.00 C ATOM 410 CG HIS A 30 -9.775 1.737 3.272 1.00 10.00 C ATOM 411 ND1 HIS A 30 -10.228 2.064 2.022 1.00 10.00 N ATOM 412 CD2 HIS A 30 -9.452 0.410 3.244 1.00 10.00 C ATOM 413 CE1 HIS A 30 -10.149 0.965 1.257 1.00 10.00 C ATOM 414 NE2 HIS A 30 -9.680 -0.082 1.948 1.00 10.00 N ATOM 0 H HIS A 30 -7.925 2.880 6.342 1.00 10.00 H new ATOM 0 HA HIS A 30 -8.984 4.298 4.025 1.00 10.00 H new ATOM 0 HB2 HIS A 30 -10.139 1.807 5.344 1.00 10.00 H new ATOM 0 HB3 HIS A 30 -11.120 2.904 4.393 1.00 10.00 H new ATOM 0 HD1 HIS A 30 -10.565 2.980 1.725 1.00 10.00 H new ATOM 0 HD2 HIS A 30 -9.083 -0.166 4.080 1.00 10.00 H new ATOM 0 HE1 HIS A 30 -10.429 0.929 0.214 1.00 10.00 H new ATOM 422 N GLU A 31 -9.326 5.778 6.072 1.00 10.00 N ATOM 423 CA GLU A 31 -9.749 6.812 6.993 1.00 10.00 C ATOM 424 C GLU A 31 -11.274 6.882 7.186 1.00 10.00 C ATOM 425 O GLU A 31 -11.995 7.536 6.432 1.00 10.00 O ATOM 426 CB GLU A 31 -9.164 8.157 6.533 1.00 10.00 C ATOM 427 CG GLU A 31 -7.627 8.197 6.629 1.00 10.00 C ATOM 428 CD GLU A 31 -7.056 9.495 6.074 1.00 10.00 C ATOM 429 OE1 GLU A 31 -7.130 10.506 6.804 1.00 10.00 O ATOM 430 OE2 GLU A 31 -6.562 9.448 4.927 1.00 10.00 O ATOM 0 H GLU A 31 -8.536 6.079 5.501 1.00 10.00 H new ATOM 0 HA GLU A 31 -9.361 6.561 7.980 1.00 10.00 H new ATOM 0 HB2 GLU A 31 -9.465 8.347 5.503 1.00 10.00 H new ATOM 0 HB3 GLU A 31 -9.584 8.959 7.141 1.00 10.00 H new ATOM 0 HG2 GLU A 31 -7.325 8.084 7.670 1.00 10.00 H new ATOM 0 HG3 GLU A 31 -7.207 7.353 6.082 1.00 10.00 H new ATOM 437 N GLY A 32 -11.771 6.177 8.199 1.00 10.00 N ATOM 438 CA GLY A 32 -13.193 6.073 8.509 1.00 10.00 C ATOM 439 C GLY A 32 -13.966 5.176 7.532 1.00 10.00 C ATOM 440 O GLY A 32 -14.574 4.190 7.948 1.00 10.00 O ATOM 0 H GLY A 32 -11.181 5.649 8.842 1.00 10.00 H new ATOM 0 HA2 GLY A 32 -13.309 5.682 9.520 1.00 10.00 H new ATOM 0 HA3 GLY A 32 -13.633 7.070 8.501 1.00 10.00 H new ATOM 444 N THR A 33 -14.001 5.536 6.243 1.00 10.00 N ATOM 445 CA THR A 33 -14.779 4.844 5.208 1.00 10.00 C ATOM 446 C THR A 33 -13.873 4.078 4.223 1.00 10.00 C ATOM 447 O THR A 33 -12.801 4.566 3.872 1.00 10.00 O ATOM 448 CB THR A 33 -15.667 5.846 4.452 1.00 10.00 C ATOM 449 OG1 THR A 33 -14.878 6.853 3.859 1.00 10.00 O ATOM 450 CG2 THR A 33 -16.675 6.520 5.386 1.00 10.00 C ATOM 0 H THR A 33 -13.478 6.334 5.883 1.00 10.00 H new ATOM 0 HA THR A 33 -15.412 4.110 5.707 1.00 10.00 H new ATOM 0 HB THR A 33 -16.203 5.283 3.688 1.00 10.00 H new ATOM 0 HG1 THR A 33 -15.457 7.482 3.380 1.00 10.00 H new ATOM 0 HG21 THR A 33 -17.285 7.221 4.817 1.00 10.00 H new ATOM 0 HG22 THR A 33 -17.317 5.763 5.836 1.00 10.00 H new ATOM 0 HG23 THR A 33 -16.142 7.057 6.171 1.00 10.00 H new ATOM 458 N PRO A 34 -14.272 2.873 3.765 1.00 10.00 N ATOM 459 CA PRO A 34 -13.462 2.057 2.869 1.00 10.00 C ATOM 460 C PRO A 34 -13.344 2.638 1.455 1.00 10.00 C ATOM 461 O PRO A 34 -12.412 3.391 1.168 1.00 10.00 O ATOM 462 CB PRO A 34 -14.008 0.633 2.963 1.00 10.00 C ATOM 463 CG PRO A 34 -15.449 0.818 3.423 1.00 10.00 C ATOM 464 CD PRO A 34 -15.440 2.127 4.210 1.00 10.00 C ATOM 0 HA PRO A 34 -12.416 2.049 3.177 1.00 10.00 H new ATOM 0 HB2 PRO A 34 -13.959 0.123 2.001 1.00 10.00 H new ATOM 0 HB3 PRO A 34 -13.437 0.033 3.672 1.00 10.00 H new ATOM 0 HG2 PRO A 34 -16.132 0.871 2.575 1.00 10.00 H new ATOM 0 HG3 PRO A 34 -15.776 -0.015 4.045 1.00 10.00 H new ATOM 0 HD2 PRO A 34 -16.353 2.694 4.029 1.00 10.00 H new ATOM 0 HD3 PRO A 34 -15.391 1.934 5.282 1.00 10.00 H new ATOM 472 N ALA A 35 -14.271 2.250 0.580 1.00 10.00 N ATOM 473 CA ALA A 35 -14.378 2.665 -0.823 1.00 10.00 C ATOM 474 C ALA A 35 -13.137 2.342 -1.684 1.00 10.00 C ATOM 475 O ALA A 35 -12.136 1.820 -1.195 1.00 10.00 O ATOM 476 CB ALA A 35 -14.755 4.149 -0.878 1.00 10.00 C ATOM 0 H ALA A 35 -15.011 1.600 0.844 1.00 10.00 H new ATOM 0 HA ALA A 35 -15.168 2.068 -1.278 1.00 10.00 H new ATOM 0 HB1 ALA A 35 -14.837 4.465 -1.918 1.00 10.00 H new ATOM 0 HB2 ALA A 35 -15.711 4.300 -0.377 1.00 10.00 H new ATOM 0 HB3 ALA A 35 -13.986 4.738 -0.379 1.00 10.00 H new ATOM 482 N LYS A 36 -13.193 2.627 -2.993 1.00 10.00 N ATOM 483 CA LYS A 36 -12.023 2.518 -3.867 1.00 10.00 C ATOM 484 C LYS A 36 -11.207 3.814 -3.862 1.00 10.00 C ATOM 485 O LYS A 36 -11.643 4.841 -4.378 1.00 10.00 O ATOM 486 CB LYS A 36 -12.390 2.130 -5.306 1.00 10.00 C ATOM 487 CG LYS A 36 -12.832 0.668 -5.421 1.00 10.00 C ATOM 488 CD LYS A 36 -12.835 0.202 -6.877 1.00 10.00 C ATOM 489 CE LYS A 36 -13.113 -1.309 -6.936 1.00 10.00 C ATOM 490 NZ LYS A 36 -12.089 -1.995 -7.748 1.00 10.00 N ATOM 0 H LYS A 36 -14.041 2.936 -3.468 1.00 10.00 H new ATOM 0 HA LYS A 36 -11.413 1.712 -3.460 1.00 10.00 H new ATOM 0 HB2 LYS A 36 -13.191 2.778 -5.661 1.00 10.00 H new ATOM 0 HB3 LYS A 36 -11.531 2.299 -5.956 1.00 10.00 H new ATOM 0 HG2 LYS A 36 -12.163 0.037 -4.836 1.00 10.00 H new ATOM 0 HG3 LYS A 36 -13.830 0.553 -4.998 1.00 10.00 H new ATOM 0 HD2 LYS A 36 -13.594 0.744 -7.441 1.00 10.00 H new ATOM 0 HD3 LYS A 36 -11.874 0.423 -7.342 1.00 10.00 H new ATOM 0 HE2 LYS A 36 -13.122 -1.722 -5.927 1.00 10.00 H new ATOM 0 HE3 LYS A 36 -14.101 -1.486 -7.362 1.00 10.00 H new ATOM 0 HZ1 LYS A 36 -12.294 -3.014 -7.776 1.00 10.00 H new ATOM 0 HZ2 LYS A 36 -12.100 -1.613 -8.715 1.00 10.00 H new ATOM 0 HZ3 LYS A 36 -11.151 -1.842 -7.326 1.00 10.00 H new ATOM 504 N ILE A 37 -9.997 3.742 -3.312 1.00 10.00 N ATOM 505 CA ILE A 37 -9.000 4.801 -3.384 1.00 10.00 C ATOM 506 C ILE A 37 -8.269 4.698 -4.730 1.00 10.00 C ATOM 507 O ILE A 37 -7.888 3.602 -5.137 1.00 10.00 O ATOM 508 CB ILE A 37 -8.030 4.638 -2.200 1.00 10.00 C ATOM 509 CG1 ILE A 37 -8.789 4.754 -0.861 1.00 10.00 C ATOM 510 CG2 ILE A 37 -6.916 5.695 -2.272 1.00 10.00 C ATOM 511 CD1 ILE A 37 -7.975 4.239 0.329 1.00 10.00 C ATOM 0 H ILE A 37 -9.677 2.925 -2.792 1.00 10.00 H new ATOM 0 HA ILE A 37 -9.462 5.786 -3.320 1.00 10.00 H new ATOM 0 HB ILE A 37 -7.577 3.648 -2.259 1.00 10.00 H new ATOM 0 HG12 ILE A 37 -9.056 5.797 -0.689 1.00 10.00 H new ATOM 0 HG13 ILE A 37 -9.721 4.193 -0.927 1.00 10.00 H new ATOM 0 HG21 ILE A 37 -6.238 5.567 -1.428 1.00 10.00 H new ATOM 0 HG22 ILE A 37 -6.362 5.577 -3.204 1.00 10.00 H new ATOM 0 HG23 ILE A 37 -7.357 6.691 -2.235 1.00 10.00 H new ATOM 0 HD11 ILE A 37 -8.559 4.346 1.243 1.00 10.00 H new ATOM 0 HD12 ILE A 37 -7.731 3.188 0.175 1.00 10.00 H new ATOM 0 HD13 ILE A 37 -7.055 4.816 0.417 1.00 10.00 H new ATOM 523 N ALA A 38 -8.055 5.818 -5.427 1.00 10.00 N ATOM 524 CA ALA A 38 -7.275 5.821 -6.663 1.00 10.00 C ATOM 525 C ALA A 38 -5.775 5.663 -6.380 1.00 10.00 C ATOM 526 O ALA A 38 -5.149 6.518 -5.757 1.00 10.00 O ATOM 527 CB ALA A 38 -7.558 7.089 -7.466 1.00 10.00 C ATOM 0 H ALA A 38 -8.412 6.734 -5.154 1.00 10.00 H new ATOM 0 HA ALA A 38 -7.581 4.962 -7.260 1.00 10.00 H new ATOM 0 HB1 ALA A 38 -6.970 7.077 -8.384 1.00 10.00 H new ATOM 0 HB2 ALA A 38 -8.618 7.133 -7.715 1.00 10.00 H new ATOM 0 HB3 ALA A 38 -7.288 7.963 -6.873 1.00 10.00 H new ATOM 533 N ILE A 39 -5.205 4.553 -6.846 1.00 10.00 N ATOM 534 CA ILE A 39 -3.798 4.204 -6.699 1.00 10.00 C ATOM 535 C ILE A 39 -3.078 4.359 -8.046 1.00 10.00 C ATOM 536 O ILE A 39 -3.544 3.842 -9.057 1.00 10.00 O ATOM 537 CB ILE A 39 -3.697 2.766 -6.200 1.00 10.00 C ATOM 538 CG1 ILE A 39 -4.542 2.528 -4.937 1.00 10.00 C ATOM 539 CG2 ILE A 39 -2.220 2.413 -5.970 1.00 10.00 C ATOM 540 CD1 ILE A 39 -4.177 3.415 -3.736 1.00 10.00 C ATOM 0 H ILE A 39 -5.734 3.846 -7.356 1.00 10.00 H new ATOM 0 HA ILE A 39 -3.322 4.870 -5.979 1.00 10.00 H new ATOM 0 HB ILE A 39 -4.107 2.104 -6.963 1.00 10.00 H new ATOM 0 HG12 ILE A 39 -5.591 2.690 -5.184 1.00 10.00 H new ATOM 0 HG13 ILE A 39 -4.442 1.483 -4.642 1.00 10.00 H new ATOM 0 HG21 ILE A 39 -2.143 1.386 -5.613 1.00 10.00 H new ATOM 0 HG22 ILE A 39 -1.672 2.514 -6.907 1.00 10.00 H new ATOM 0 HG23 ILE A 39 -1.796 3.088 -5.227 1.00 10.00 H new ATOM 0 HD11 ILE A 39 -4.827 3.174 -2.895 1.00 10.00 H new ATOM 0 HD12 ILE A 39 -3.139 3.238 -3.455 1.00 10.00 H new ATOM 0 HD13 ILE A 39 -4.306 4.463 -4.005 1.00 10.00 H new ATOM 552 N ASP A 40 -1.940 5.054 -8.029 1.00 10.00 N ATOM 553 CA ASP A 40 -1.073 5.325 -9.168 1.00 10.00 C ATOM 554 C ASP A 40 0.195 5.998 -8.613 1.00 10.00 C ATOM 555 O ASP A 40 0.264 6.309 -7.416 1.00 10.00 O ATOM 556 CB ASP A 40 -1.841 6.262 -10.129 1.00 10.00 C ATOM 557 CG ASP A 40 -1.145 6.622 -11.434 1.00 10.00 C ATOM 558 OD1 ASP A 40 -0.137 5.957 -11.757 1.00 10.00 O ATOM 559 OD2 ASP A 40 -1.593 7.608 -12.051 1.00 10.00 O ATOM 0 H ASP A 40 -1.581 5.465 -7.167 1.00 10.00 H new ATOM 0 HA ASP A 40 -0.792 4.425 -9.715 1.00 10.00 H new ATOM 0 HB2 ASP A 40 -2.795 5.794 -10.370 1.00 10.00 H new ATOM 0 HB3 ASP A 40 -2.065 7.186 -9.596 1.00 10.00 H new ATOM 564 N LYS A 41 1.160 6.284 -9.486 1.00 10.00 N ATOM 565 CA LYS A 41 2.386 7.042 -9.237 1.00 10.00 C ATOM 566 C LYS A 41 2.117 8.539 -8.972 1.00 10.00 C ATOM 567 O LYS A 41 2.717 9.418 -9.588 1.00 10.00 O ATOM 568 CB LYS A 41 3.351 6.834 -10.418 1.00 10.00 C ATOM 569 CG LYS A 41 2.697 7.165 -11.773 1.00 10.00 C ATOM 570 CD LYS A 41 3.666 7.804 -12.777 1.00 10.00 C ATOM 571 CE LYS A 41 3.942 9.274 -12.422 1.00 10.00 C ATOM 572 NZ LYS A 41 4.721 9.951 -13.480 1.00 10.00 N ATOM 0 H LYS A 41 1.102 5.970 -10.455 1.00 10.00 H new ATOM 0 HA LYS A 41 2.846 6.665 -8.324 1.00 10.00 H new ATOM 0 HB2 LYS A 41 4.232 7.461 -10.279 1.00 10.00 H new ATOM 0 HB3 LYS A 41 3.694 5.800 -10.426 1.00 10.00 H new ATOM 0 HG2 LYS A 41 2.289 6.251 -12.204 1.00 10.00 H new ATOM 0 HG3 LYS A 41 1.858 7.841 -11.608 1.00 10.00 H new ATOM 0 HD2 LYS A 41 4.603 7.247 -12.787 1.00 10.00 H new ATOM 0 HD3 LYS A 41 3.247 7.742 -13.781 1.00 10.00 H new ATOM 0 HE2 LYS A 41 2.997 9.797 -12.274 1.00 10.00 H new ATOM 0 HE3 LYS A 41 4.486 9.325 -11.479 1.00 10.00 H new ATOM 0 HZ1 LYS A 41 4.889 10.941 -13.208 1.00 10.00 H new ATOM 0 HZ2 LYS A 41 5.633 9.466 -13.604 1.00 10.00 H new ATOM 0 HZ3 LYS A 41 4.190 9.923 -14.374 1.00 10.00 H new ATOM 586 N LYS A 42 1.223 8.820 -8.024 1.00 10.00 N ATOM 587 CA LYS A 42 0.810 10.151 -7.601 1.00 10.00 C ATOM 588 C LYS A 42 0.381 10.074 -6.131 1.00 10.00 C ATOM 589 O LYS A 42 0.962 10.727 -5.272 1.00 10.00 O ATOM 590 CB LYS A 42 -0.316 10.654 -8.521 1.00 10.00 C ATOM 591 CG LYS A 42 -0.365 12.186 -8.571 1.00 10.00 C ATOM 592 CD LYS A 42 -1.599 12.639 -9.365 1.00 10.00 C ATOM 593 CE LYS A 42 -1.510 14.136 -9.694 1.00 10.00 C ATOM 594 NZ LYS A 42 -2.738 14.619 -10.363 1.00 10.00 N ATOM 0 H LYS A 42 0.744 8.084 -7.505 1.00 10.00 H new ATOM 0 HA LYS A 42 1.628 10.867 -7.680 1.00 10.00 H new ATOM 0 HB2 LYS A 42 -0.167 10.262 -9.527 1.00 10.00 H new ATOM 0 HB3 LYS A 42 -1.273 10.270 -8.168 1.00 10.00 H new ATOM 0 HG2 LYS A 42 -0.402 12.591 -7.560 1.00 10.00 H new ATOM 0 HG3 LYS A 42 0.541 12.573 -9.037 1.00 10.00 H new ATOM 0 HD2 LYS A 42 -1.677 12.063 -10.287 1.00 10.00 H new ATOM 0 HD3 LYS A 42 -2.502 12.441 -8.788 1.00 10.00 H new ATOM 0 HE2 LYS A 42 -1.348 14.702 -8.777 1.00 10.00 H new ATOM 0 HE3 LYS A 42 -0.649 14.318 -10.337 1.00 10.00 H new ATOM 0 HZ1 LYS A 42 -2.644 15.634 -10.571 1.00 10.00 H new ATOM 0 HZ2 LYS A 42 -2.879 14.095 -11.250 1.00 10.00 H new ATOM 0 HZ3 LYS A 42 -3.556 14.468 -9.739 1.00 10.00 H new ATOM 608 N SER A 43 -0.593 9.208 -5.835 1.00 10.00 N ATOM 609 CA SER A 43 -1.010 8.878 -4.475 1.00 10.00 C ATOM 610 C SER A 43 -0.051 7.866 -3.830 1.00 10.00 C ATOM 611 O SER A 43 0.484 8.124 -2.748 1.00 10.00 O ATOM 612 CB SER A 43 -2.457 8.365 -4.507 1.00 10.00 C ATOM 613 OG SER A 43 -3.280 9.344 -5.115 1.00 10.00 O ATOM 0 H SER A 43 -1.122 8.709 -6.550 1.00 10.00 H new ATOM 0 HA SER A 43 -0.972 9.773 -3.854 1.00 10.00 H new ATOM 0 HB2 SER A 43 -2.512 7.429 -5.063 1.00 10.00 H new ATOM 0 HB3 SER A 43 -2.805 8.156 -3.495 1.00 10.00 H new ATOM 0 HG SER A 43 -4.206 9.023 -5.141 1.00 10.00 H new ATOM 619 N ALA A 44 0.192 6.733 -4.511 1.00 10.00 N ATOM 620 CA ALA A 44 0.979 5.605 -3.999 1.00 10.00 C ATOM 621 C ALA A 44 2.410 5.991 -3.613 1.00 10.00 C ATOM 622 O ALA A 44 3.041 5.338 -2.785 1.00 10.00 O ATOM 623 CB ALA A 44 1.032 4.496 -5.054 1.00 10.00 C ATOM 0 H ALA A 44 -0.163 6.575 -5.454 1.00 10.00 H new ATOM 0 HA ALA A 44 0.480 5.263 -3.092 1.00 10.00 H new ATOM 0 HB1 ALA A 44 1.617 3.659 -4.673 1.00 10.00 H new ATOM 0 HB2 ALA A 44 0.020 4.159 -5.279 1.00 10.00 H new ATOM 0 HB3 ALA A 44 1.497 4.880 -5.962 1.00 10.00 H new ATOM 629 N HIS A 45 2.935 7.037 -4.255 1.00 10.00 N ATOM 630 CA HIS A 45 4.281 7.548 -4.041 1.00 10.00 C ATOM 631 C HIS A 45 4.322 8.829 -3.183 1.00 10.00 C ATOM 632 O HIS A 45 5.398 9.403 -3.022 1.00 10.00 O ATOM 633 CB HIS A 45 4.928 7.792 -5.406 1.00 10.00 C ATOM 634 CG HIS A 45 5.142 6.576 -6.277 1.00 10.00 C ATOM 635 ND1 HIS A 45 5.459 6.662 -7.608 1.00 10.00 N ATOM 636 CD2 HIS A 45 5.275 5.257 -5.903 1.00 10.00 C ATOM 637 CE1 HIS A 45 5.773 5.430 -8.027 1.00 10.00 C ATOM 638 NE2 HIS A 45 5.681 4.530 -7.032 1.00 10.00 N ATOM 0 H HIS A 45 2.416 7.564 -4.958 1.00 10.00 H new ATOM 0 HA HIS A 45 4.837 6.800 -3.476 1.00 10.00 H new ATOM 0 HB2 HIS A 45 4.308 8.501 -5.956 1.00 10.00 H new ATOM 0 HB3 HIS A 45 5.894 8.271 -5.245 1.00 10.00 H new ATOM 0 HD2 HIS A 45 5.098 4.854 -4.917 1.00 10.00 H new ATOM 0 HE1 HIS A 45 6.064 5.189 -9.039 1.00 10.00 H new ATOM 0 HE2 HIS A 45 5.867 3.529 -7.087 1.00 10.00 H new ATOM 646 N LYS A 46 3.201 9.266 -2.596 1.00 10.00 N ATOM 647 CA LYS A 46 3.165 10.449 -1.729 1.00 10.00 C ATOM 648 C LYS A 46 2.837 10.063 -0.281 1.00 10.00 C ATOM 649 O LYS A 46 3.659 10.238 0.628 1.00 10.00 O ATOM 650 CB LYS A 46 2.141 11.452 -2.283 1.00 10.00 C ATOM 651 CG LYS A 46 2.287 12.837 -1.632 1.00 10.00 C ATOM 652 CD LYS A 46 0.914 13.522 -1.534 1.00 10.00 C ATOM 653 CE LYS A 46 0.968 14.917 -0.894 1.00 10.00 C ATOM 654 NZ LYS A 46 1.552 14.876 0.463 1.00 10.00 N ATOM 0 H LYS A 46 2.295 8.810 -2.709 1.00 10.00 H new ATOM 0 HA LYS A 46 4.150 10.916 -1.720 1.00 10.00 H new ATOM 0 HB2 LYS A 46 2.268 11.542 -3.362 1.00 10.00 H new ATOM 0 HB3 LYS A 46 1.133 11.074 -2.111 1.00 10.00 H new ATOM 0 HG2 LYS A 46 2.724 12.736 -0.638 1.00 10.00 H new ATOM 0 HG3 LYS A 46 2.968 13.453 -2.219 1.00 10.00 H new ATOM 0 HD2 LYS A 46 0.487 13.606 -2.533 1.00 10.00 H new ATOM 0 HD3 LYS A 46 0.243 12.890 -0.952 1.00 10.00 H new ATOM 0 HE2 LYS A 46 1.558 15.583 -1.524 1.00 10.00 H new ATOM 0 HE3 LYS A 46 -0.038 15.333 -0.844 1.00 10.00 H new ATOM 0 HZ1 LYS A 46 0.921 15.368 1.127 1.00 10.00 H new ATOM 0 HZ2 LYS A 46 1.666 13.886 0.762 1.00 10.00 H new ATOM 0 HZ3 LYS A 46 2.480 15.345 0.456 1.00 10.00 H new ATOM 668 N ASP A 47 1.618 9.556 -0.091 1.00 10.00 N ATOM 669 CA ASP A 47 1.002 9.335 1.204 1.00 10.00 C ATOM 670 C ASP A 47 0.285 7.981 1.281 1.00 10.00 C ATOM 671 O ASP A 47 0.571 7.197 2.185 1.00 10.00 O ATOM 672 CB ASP A 47 0.077 10.521 1.482 1.00 10.00 C ATOM 673 CG ASP A 47 0.828 11.659 2.147 1.00 10.00 C ATOM 674 OD1 ASP A 47 0.890 11.658 3.391 1.00 10.00 O ATOM 675 OD2 ASP A 47 1.375 12.502 1.406 1.00 10.00 O ATOM 0 H ASP A 47 1.017 9.280 -0.867 1.00 10.00 H new ATOM 0 HA ASP A 47 1.764 9.282 1.981 1.00 10.00 H new ATOM 0 HB2 ASP A 47 -0.363 10.869 0.547 1.00 10.00 H new ATOM 0 HB3 ASP A 47 -0.746 10.202 2.122 1.00 10.00 H new ATOM 680 N ALA A 48 -0.610 7.672 0.334 1.00 10.00 N ATOM 681 CA ALA A 48 -1.199 6.337 0.249 1.00 10.00 C ATOM 682 C ALA A 48 -0.086 5.282 0.156 1.00 10.00 C ATOM 683 O ALA A 48 0.870 5.461 -0.597 1.00 10.00 O ATOM 684 CB ALA A 48 -2.155 6.261 -0.944 1.00 10.00 C ATOM 0 H ALA A 48 -0.938 8.325 -0.377 1.00 10.00 H new ATOM 0 HA ALA A 48 -1.778 6.133 1.150 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -2.589 5.263 -0.999 1.00 10.00 H new ATOM 0 HB2 ALA A 48 -2.950 6.996 -0.820 1.00 10.00 H new ATOM 0 HB3 ALA A 48 -1.607 6.470 -1.863 1.00 10.00 H new ATOM 690 N CYS A 49 -0.164 4.241 0.994 1.00 10.00 N ATOM 691 CA CYS A 49 0.918 3.291 1.279 1.00 10.00 C ATOM 692 C CYS A 49 2.075 3.954 2.029 1.00 10.00 C ATOM 693 O CYS A 49 2.363 3.651 3.189 1.00 10.00 O ATOM 694 CB CYS A 49 1.439 2.595 0.038 1.00 10.00 C ATOM 695 SG CYS A 49 0.155 2.036 -1.106 1.00 10.00 S ATOM 0 H CYS A 49 -1.016 4.029 1.513 1.00 10.00 H new ATOM 0 HA CYS A 49 0.473 2.530 1.920 1.00 10.00 H new ATOM 0 HB2 CYS A 49 2.107 3.275 -0.490 1.00 10.00 H new ATOM 0 HB3 CYS A 49 2.035 1.735 0.343 1.00 10.00 H new ATOM 0 HG CYS A 49 0.708 1.458 -2.131 1.00 10.00 H new ATOM 700 N LYS A 50 2.744 4.859 1.319 1.00 10.00 N ATOM 701 CA LYS A 50 3.908 5.608 1.735 1.00 10.00 C ATOM 702 C LYS A 50 3.847 6.072 3.191 1.00 10.00 C ATOM 703 O LYS A 50 4.646 5.599 3.983 1.00 10.00 O ATOM 704 CB LYS A 50 4.122 6.738 0.725 1.00 10.00 C ATOM 705 CG LYS A 50 4.860 6.194 -0.501 1.00 10.00 C ATOM 706 CD LYS A 50 6.386 6.329 -0.357 1.00 10.00 C ATOM 707 CE LYS A 50 6.826 7.667 -0.963 1.00 10.00 C ATOM 708 NZ LYS A 50 8.260 7.959 -0.755 1.00 10.00 N ATOM 0 H LYS A 50 2.459 5.099 0.370 1.00 10.00 H new ATOM 0 HA LYS A 50 4.783 4.958 1.730 1.00 10.00 H new ATOM 0 HB2 LYS A 50 3.162 7.160 0.427 1.00 10.00 H new ATOM 0 HB3 LYS A 50 4.697 7.544 1.181 1.00 10.00 H new ATOM 0 HG2 LYS A 50 4.600 5.145 -0.646 1.00 10.00 H new ATOM 0 HG3 LYS A 50 4.530 6.730 -1.391 1.00 10.00 H new ATOM 0 HD2 LYS A 50 6.671 6.279 0.694 1.00 10.00 H new ATOM 0 HD3 LYS A 50 6.887 5.503 -0.863 1.00 10.00 H new ATOM 0 HE2 LYS A 50 6.615 7.661 -2.032 1.00 10.00 H new ATOM 0 HE3 LYS A 50 6.232 8.469 -0.526 1.00 10.00 H new ATOM 0 HZ1 LYS A 50 8.494 8.876 -1.187 1.00 10.00 H new ATOM 0 HZ2 LYS A 50 8.463 7.995 0.264 1.00 10.00 H new ATOM 0 HZ3 LYS A 50 8.834 7.212 -1.196 1.00 10.00 H new ATOM 722 N THR A 51 2.960 6.987 3.581 1.00 10.00 N ATOM 723 CA THR A 51 3.016 7.632 4.903 1.00 10.00 C ATOM 724 C THR A 51 3.059 6.675 6.101 1.00 10.00 C ATOM 725 O THR A 51 3.712 6.980 7.096 1.00 10.00 O ATOM 726 CB THR A 51 1.950 8.731 5.022 1.00 10.00 C ATOM 727 OG1 THR A 51 2.466 9.852 4.340 1.00 10.00 O ATOM 728 CG2 THR A 51 1.662 9.181 6.455 1.00 10.00 C ATOM 0 H THR A 51 2.185 7.304 2.998 1.00 10.00 H new ATOM 0 HA THR A 51 3.993 8.113 4.958 1.00 10.00 H new ATOM 0 HB THR A 51 1.019 8.332 4.620 1.00 10.00 H new ATOM 0 HG1 THR A 51 1.774 10.543 4.275 1.00 10.00 H new ATOM 0 HG21 THR A 51 0.898 9.958 6.446 1.00 10.00 H new ATOM 0 HG22 THR A 51 1.308 8.331 7.039 1.00 10.00 H new ATOM 0 HG23 THR A 51 2.574 9.574 6.903 1.00 10.00 H new ATOM 736 N CYS A 52 2.441 5.496 6.007 1.00 10.00 N ATOM 737 CA CYS A 52 2.670 4.444 7.002 1.00 10.00 C ATOM 738 C CYS A 52 4.108 3.912 6.886 1.00 10.00 C ATOM 739 O CYS A 52 4.920 4.029 7.808 1.00 10.00 O ATOM 740 CB CYS A 52 1.633 3.370 6.818 1.00 10.00 C ATOM 741 SG CYS A 52 1.798 2.089 8.090 1.00 10.00 S ATOM 0 H CYS A 52 1.788 5.247 5.264 1.00 10.00 H new ATOM 0 HA CYS A 52 2.567 4.839 8.013 1.00 10.00 H new ATOM 0 HB2 CYS A 52 0.636 3.809 6.865 1.00 10.00 H new ATOM 0 HB3 CYS A 52 1.738 2.923 5.830 1.00 10.00 H new ATOM 0 HG CYS A 52 0.890 1.177 7.908 1.00 10.00 H new ATOM 746 N HIS A 53 4.446 3.389 5.708 1.00 10.00 N ATOM 747 CA HIS A 53 5.774 2.915 5.340 1.00 10.00 C ATOM 748 C HIS A 53 6.937 3.848 5.782 1.00 10.00 C ATOM 749 O HIS A 53 7.937 3.370 6.318 1.00 10.00 O ATOM 750 CB HIS A 53 5.734 2.599 3.837 1.00 10.00 C ATOM 751 CG HIS A 53 5.231 1.208 3.551 1.00 10.00 C ATOM 752 ND1 HIS A 53 6.038 0.127 3.348 1.00 10.00 N ATOM 753 CD2 HIS A 53 3.944 0.747 3.623 1.00 10.00 C ATOM 754 CE1 HIS A 53 5.248 -0.965 3.289 1.00 10.00 C ATOM 755 NE2 HIS A 53 3.954 -0.654 3.453 1.00 10.00 N ATOM 0 H HIS A 53 3.769 3.281 4.952 1.00 10.00 H new ATOM 0 HA HIS A 53 6.013 2.009 5.896 1.00 10.00 H new ATOM 0 HB2 HIS A 53 5.094 3.324 3.334 1.00 10.00 H new ATOM 0 HB3 HIS A 53 6.734 2.713 3.419 1.00 10.00 H new ATOM 0 HD2 HIS A 53 3.066 1.355 3.783 1.00 10.00 H new ATOM 0 HE1 HIS A 53 5.614 -1.969 3.129 1.00 10.00 H new ATOM 0 HE2 HIS A 53 3.155 -1.288 3.455 1.00 10.00 H new ATOM 763 N LYS A 54 6.791 5.169 5.599 1.00 10.00 N ATOM 764 CA LYS A 54 7.683 6.241 6.056 1.00 10.00 C ATOM 765 C LYS A 54 8.121 6.063 7.509 1.00 10.00 C ATOM 766 O LYS A 54 9.294 6.242 7.827 1.00 10.00 O ATOM 767 CB LYS A 54 7.012 7.590 5.895 1.00 10.00 C ATOM 768 CG LYS A 54 6.898 7.930 4.414 1.00 10.00 C ATOM 769 CD LYS A 54 6.436 9.377 4.343 1.00 10.00 C ATOM 770 CE LYS A 54 5.719 9.675 3.014 1.00 10.00 C ATOM 771 NZ LYS A 54 4.666 10.715 3.099 1.00 10.00 N ATOM 0 H LYS A 54 5.988 5.541 5.091 1.00 10.00 H new ATOM 0 HA LYS A 54 8.576 6.190 5.433 1.00 10.00 H new ATOM 0 HB2 LYS A 54 6.022 7.572 6.352 1.00 10.00 H new ATOM 0 HB3 LYS A 54 7.588 8.358 6.412 1.00 10.00 H new ATOM 0 HG2 LYS A 54 7.857 7.803 3.911 1.00 10.00 H new ATOM 0 HG3 LYS A 54 6.187 7.270 3.917 1.00 10.00 H new ATOM 0 HD2 LYS A 54 5.764 9.587 5.175 1.00 10.00 H new ATOM 0 HD3 LYS A 54 7.294 10.040 4.451 1.00 10.00 H new ATOM 0 HE2 LYS A 54 6.461 9.987 2.279 1.00 10.00 H new ATOM 0 HE3 LYS A 54 5.271 8.753 2.644 1.00 10.00 H new ATOM 0 HZ1 LYS A 54 4.213 10.828 2.169 1.00 10.00 H new ATOM 0 HZ2 LYS A 54 3.952 10.430 3.799 1.00 10.00 H new ATOM 0 HZ3 LYS A 54 5.093 11.618 3.388 1.00 10.00 H new ATOM 859 N LYS A 61 12.819 1.170 0.300 1.00 10.00 N ATOM 860 CA LYS A 61 13.496 1.185 -0.993 1.00 10.00 C ATOM 861 C LYS A 61 12.502 0.794 -2.098 1.00 10.00 C ATOM 862 O LYS A 61 11.619 -0.023 -1.837 1.00 10.00 O ATOM 863 CB LYS A 61 14.700 0.225 -0.940 1.00 10.00 C ATOM 864 CG LYS A 61 14.394 -1.139 -0.292 1.00 10.00 C ATOM 865 CD LYS A 61 15.607 -2.083 -0.259 1.00 10.00 C ATOM 866 CE LYS A 61 15.829 -2.800 -1.599 1.00 10.00 C ATOM 867 NZ LYS A 61 16.919 -3.799 -1.505 1.00 10.00 N ATOM 0 HA LYS A 61 13.867 2.185 -1.220 1.00 10.00 H new ATOM 0 HB2 LYS A 61 15.063 0.059 -1.954 1.00 10.00 H new ATOM 0 HB3 LYS A 61 15.508 0.704 -0.387 1.00 10.00 H new ATOM 0 HG2 LYS A 61 14.040 -0.978 0.726 1.00 10.00 H new ATOM 0 HG3 LYS A 61 13.583 -1.620 -0.839 1.00 10.00 H new ATOM 0 HD2 LYS A 61 16.500 -1.513 -0.003 1.00 10.00 H new ATOM 0 HD3 LYS A 61 15.465 -2.824 0.527 1.00 10.00 H new ATOM 0 HE2 LYS A 61 14.907 -3.294 -1.906 1.00 10.00 H new ATOM 0 HE3 LYS A 61 16.070 -2.068 -2.369 1.00 10.00 H new ATOM 0 HZ1 LYS A 61 17.043 -4.265 -2.426 1.00 10.00 H new ATOM 0 HZ2 LYS A 61 17.804 -3.323 -1.236 1.00 10.00 H new ATOM 0 HZ3 LYS A 61 16.676 -4.511 -0.787 1.00 10.00 H new ATOM 881 N CYS A 62 12.633 1.336 -3.322 1.00 10.00 N ATOM 882 CA CYS A 62 11.756 0.994 -4.457 1.00 10.00 C ATOM 883 C CYS A 62 11.585 -0.526 -4.578 1.00 10.00 C ATOM 884 O CYS A 62 10.469 -1.047 -4.557 1.00 10.00 O ATOM 885 CB CYS A 62 12.294 1.528 -5.769 1.00 10.00 C ATOM 886 SG CYS A 62 12.811 3.270 -5.760 1.00 10.00 S ATOM 0 H CYS A 62 13.350 2.024 -3.553 1.00 10.00 H new ATOM 0 HA CYS A 62 10.792 1.461 -4.256 1.00 10.00 H new ATOM 0 HB2 CYS A 62 13.146 0.917 -6.066 1.00 10.00 H new ATOM 0 HB3 CYS A 62 11.528 1.400 -6.534 1.00 10.00 H new ATOM 0 HG CYS A 62 13.251 3.598 -6.938 1.00 10.00 H new ATOM 891 N GLY A 63 12.725 -1.228 -4.631 1.00 10.00 N ATOM 892 CA GLY A 63 12.832 -2.683 -4.716 1.00 10.00 C ATOM 893 C GLY A 63 12.195 -3.449 -3.546 1.00 10.00 C ATOM 894 O GLY A 63 12.068 -4.667 -3.599 1.00 10.00 O ATOM 0 H GLY A 63 13.637 -0.772 -4.615 1.00 10.00 H new ATOM 0 HA2 GLY A 63 12.365 -3.013 -5.644 1.00 10.00 H new ATOM 0 HA3 GLY A 63 13.887 -2.952 -4.776 1.00 10.00 H new ATOM 898 N GLY A 64 11.841 -2.750 -2.461 1.00 10.00 N ATOM 899 CA GLY A 64 11.128 -3.313 -1.321 1.00 10.00 C ATOM 900 C GLY A 64 9.607 -3.285 -1.513 1.00 10.00 C ATOM 901 O GLY A 64 8.897 -4.033 -0.850 1.00 10.00 O ATOM 0 H GLY A 64 12.049 -1.757 -2.354 1.00 10.00 H new ATOM 0 HA2 GLY A 64 11.453 -4.341 -1.164 1.00 10.00 H new ATOM 0 HA3 GLY A 64 11.389 -2.756 -0.421 1.00 10.00 H new ATOM 905 N CYS A 65 9.104 -2.439 -2.422 1.00 10.00 N ATOM 906 CA CYS A 65 7.723 -2.522 -2.896 1.00 10.00 C ATOM 907 C CYS A 65 7.682 -3.310 -4.205 1.00 10.00 C ATOM 908 O CYS A 65 7.016 -4.332 -4.298 1.00 10.00 O ATOM 909 CB CYS A 65 7.133 -1.149 -3.087 1.00 10.00 C ATOM 910 SG CYS A 65 6.573 -0.446 -1.505 1.00 10.00 S ATOM 0 H CYS A 65 9.642 -1.683 -2.845 1.00 10.00 H new ATOM 0 HA CYS A 65 7.124 -3.037 -2.145 1.00 10.00 H new ATOM 0 HB2 CYS A 65 7.876 -0.491 -3.538 1.00 10.00 H new ATOM 0 HB3 CYS A 65 6.294 -1.204 -3.780 1.00 10.00 H new ATOM 0 HG CYS A 65 6.073 0.737 -1.708 1.00 10.00 H new ATOM 915 N HIS A 66 8.395 -2.828 -5.221 1.00 10.00 N ATOM 916 CA HIS A 66 8.409 -3.425 -6.543 1.00 10.00 C ATOM 917 C HIS A 66 9.403 -4.592 -6.612 1.00 10.00 C ATOM 918 O HIS A 66 10.585 -4.386 -6.354 1.00 10.00 O ATOM 919 CB HIS A 66 8.777 -2.319 -7.534 1.00 10.00 C ATOM 920 CG HIS A 66 7.750 -1.238 -7.582 1.00 10.00 C ATOM 921 ND1 HIS A 66 6.545 -1.366 -8.199 1.00 10.00 N ATOM 922 CD2 HIS A 66 7.833 0.031 -7.087 1.00 10.00 C ATOM 923 CE1 HIS A 66 5.913 -0.188 -8.114 1.00 10.00 C ATOM 924 NE2 HIS A 66 6.654 0.711 -7.441 1.00 10.00 N ATOM 0 H HIS A 66 8.985 -2.000 -5.142 1.00 10.00 H new ATOM 0 HA HIS A 66 7.431 -3.841 -6.786 1.00 10.00 H new ATOM 0 HB2 HIS A 66 9.740 -1.890 -7.256 1.00 10.00 H new ATOM 0 HB3 HIS A 66 8.895 -2.750 -8.528 1.00 10.00 H new ATOM 0 HD1 HIS A 66 6.186 -2.209 -8.647 1.00 10.00 H new ATOM 0 HD2 HIS A 66 8.658 0.441 -6.523 1.00 10.00 H new ATOM 0 HE1 HIS A 66 4.937 0.014 -8.531 1.00 10.00 H new ATOM 932 N ILE A 67 8.954 -5.791 -6.999 1.00 10.00 N ATOM 933 CA ILE A 67 9.853 -6.935 -7.212 1.00 10.00 C ATOM 934 C ILE A 67 11.074 -6.543 -8.068 1.00 10.00 C ATOM 935 O ILE A 67 10.913 -6.047 -9.182 1.00 10.00 O ATOM 936 CB ILE A 67 9.084 -8.111 -7.842 1.00 10.00 C ATOM 937 CG1 ILE A 67 8.008 -8.616 -6.865 1.00 10.00 C ATOM 938 CG2 ILE A 67 10.042 -9.261 -8.201 1.00 10.00 C ATOM 939 CD1 ILE A 67 7.002 -9.561 -7.527 1.00 10.00 C ATOM 0 H ILE A 67 7.970 -5.997 -7.172 1.00 10.00 H new ATOM 0 HA ILE A 67 10.231 -7.253 -6.240 1.00 10.00 H new ATOM 0 HB ILE A 67 8.607 -7.759 -8.757 1.00 10.00 H new ATOM 0 HG12 ILE A 67 8.491 -9.131 -6.034 1.00 10.00 H new ATOM 0 HG13 ILE A 67 7.476 -7.763 -6.445 1.00 10.00 H new ATOM 0 HG21 ILE A 67 9.477 -10.081 -8.644 1.00 10.00 H new ATOM 0 HG22 ILE A 67 10.786 -8.906 -8.914 1.00 10.00 H new ATOM 0 HG23 ILE A 67 10.543 -9.612 -7.299 1.00 10.00 H new ATOM 0 HD11 ILE A 67 6.267 -9.885 -6.790 1.00 10.00 H new ATOM 0 HD12 ILE A 67 6.495 -9.041 -8.340 1.00 10.00 H new ATOM 0 HD13 ILE A 67 7.526 -10.431 -7.923 1.00 10.00 H new ATOM 951 N LYS A 68 12.287 -6.769 -7.552 1.00 10.00 N ATOM 952 CA LYS A 68 13.550 -6.463 -8.203 1.00 10.00 C ATOM 953 C LYS A 68 14.621 -7.457 -7.732 1.00 10.00 C ATOM 954 O LYS A 68 15.589 -7.659 -8.501 1.00 10.00 O ATOM 955 CB LYS A 68 13.941 -5.016 -7.864 1.00 10.00 C ATOM 956 CG LYS A 68 15.343 -4.715 -8.401 1.00 10.00 C ATOM 957 CD LYS A 68 15.691 -3.227 -8.283 1.00 10.00 C ATOM 958 CE LYS A 68 17.128 -2.958 -8.751 1.00 10.00 C ATOM 959 NZ LYS A 68 17.321 -3.336 -10.167 1.00 10.00 N ATOM 960 OXT LYS A 68 14.469 -7.959 -6.594 1.00 10.00 O ATOM 0 H LYS A 68 12.413 -7.188 -6.630 1.00 10.00 H new ATOM 0 HA LYS A 68 13.458 -6.556 -9.285 1.00 10.00 H new ATOM 0 HB2 LYS A 68 13.220 -4.324 -8.298 1.00 10.00 H new ATOM 0 HB3 LYS A 68 13.916 -4.867 -6.785 1.00 10.00 H new ATOM 0 HG2 LYS A 68 16.077 -5.304 -7.851 1.00 10.00 H new ATOM 0 HG3 LYS A 68 15.406 -5.021 -9.445 1.00 10.00 H new ATOM 0 HD2 LYS A 68 14.994 -2.639 -8.880 1.00 10.00 H new ATOM 0 HD3 LYS A 68 15.575 -2.904 -7.248 1.00 10.00 H new ATOM 0 HE2 LYS A 68 17.361 -1.901 -8.621 1.00 10.00 H new ATOM 0 HE3 LYS A 68 17.825 -3.517 -8.127 1.00 10.00 H new ATOM 0 HZ1 LYS A 68 18.244 -2.988 -10.497 1.00 10.00 H new ATOM 0 HZ2 LYS A 68 17.290 -4.372 -10.257 1.00 10.00 H new ATOM 0 HZ3 LYS A 68 16.566 -2.915 -10.745 1.00 10.00 H new