USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 464 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 41 THR OG1 : rot 180:sc= 0.153 USER MOD Set 1.2: A 46 THR OG1 : rot -79:sc= 0.16 USER MOD Set 2.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 16 HIS : no HD1:sc= -6.02! C(o=-6!,f=-13!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.54) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.148 K(o=-0.15,f=-0.87) USER MOD Single : A 17 ASN : amide:sc= -0.579 K(o=-0.58,f=-3.6!) USER MOD Single : A 23 TYR OH : rot 150:sc= -1.07 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 38 CYS SG : rot 46:sc= -0.531 USER MOD Single : A 39 ASN : amide:sc= -0.178 K(o=-0.18,f=-2.7!) USER MOD Single : A 43 CYS SG : rot 59:sc= 0.107 USER MOD Single : A 45 GLN : amide:sc= -0.244 X(o=-0.24,f=0) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 49 SER OG : rot 117:sc= 0.68 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -164:sc= -0.0253 (180deg=-0.302) USER MOD Single : A 58 SER OG : rot 160:sc= -0.462 USER MOD Single : A 61 HIS : no HE2:sc= -3.52! C(o=-3.5!,f=-3.2!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 159:sc= 0.465 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.344 -0.957 0.630 1.00 0.00 N ATOM 50 CA VAL A 4 6.252 -1.494 1.422 1.00 0.00 C ATOM 51 C VAL A 4 5.748 -0.467 2.429 1.00 0.00 C ATOM 52 O VAL A 4 4.633 -0.582 2.935 1.00 0.00 O ATOM 53 CB VAL A 4 6.735 -2.736 2.172 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.213 -3.787 1.169 1.00 0.00 C ATOM 55 CG2 VAL A 4 7.889 -2.352 3.107 1.00 0.00 C ATOM 0 HA VAL A 4 5.434 -1.751 0.750 1.00 0.00 H new ATOM 0 HB VAL A 4 5.915 -3.147 2.760 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.557 -4.672 1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.390 -4.060 0.508 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.033 -3.379 0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.234 -3.237 3.642 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.710 -1.939 2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.544 -1.606 3.823 1.00 0.00 H new ATOM 65 N TYR A 5 6.574 0.526 2.731 1.00 0.00 N ATOM 66 CA TYR A 5 6.205 1.547 3.702 1.00 0.00 C ATOM 67 C TYR A 5 4.895 2.218 3.314 1.00 0.00 C ATOM 68 O TYR A 5 4.030 2.449 4.159 1.00 0.00 O ATOM 69 CB TYR A 5 7.305 2.605 3.778 1.00 0.00 C ATOM 70 CG TYR A 5 8.641 1.927 3.941 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.368 1.532 2.813 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.154 1.691 5.220 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.607 0.902 2.965 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.394 1.060 5.371 1.00 0.00 C ATOM 75 CZ TYR A 5 11.118 0.664 4.244 1.00 0.00 C ATOM 76 OH TYR A 5 12.341 0.044 4.395 1.00 0.00 O ATOM 0 H TYR A 5 7.500 0.646 2.320 1.00 0.00 H new ATOM 0 HA TYR A 5 6.080 1.066 4.672 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.302 3.214 2.874 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.121 3.277 4.616 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.972 1.714 1.825 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.593 1.996 6.091 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.169 0.599 2.094 1.00 0.00 H new ATOM 0 HE2 TYR A 5 10.791 0.879 6.359 1.00 0.00 H new ATOM 0 HH TYR A 5 12.548 -0.043 5.349 1.00 0.00 H new ATOM 86 N LYS A 6 4.760 2.537 2.034 1.00 0.00 N ATOM 87 CA LYS A 6 3.554 3.189 1.545 1.00 0.00 C ATOM 88 C LYS A 6 2.334 2.316 1.807 1.00 0.00 C ATOM 89 O LYS A 6 1.282 2.807 2.218 1.00 0.00 O ATOM 90 CB LYS A 6 3.685 3.465 0.044 1.00 0.00 C ATOM 91 CG LYS A 6 2.469 4.259 -0.440 1.00 0.00 C ATOM 92 CD LYS A 6 2.639 4.602 -1.921 1.00 0.00 C ATOM 93 CE LYS A 6 1.431 5.410 -2.400 1.00 0.00 C ATOM 94 NZ LYS A 6 1.619 5.784 -3.829 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.466 2.356 1.320 1.00 0.00 H new ATOM 0 HA LYS A 6 3.427 4.133 2.075 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.599 4.024 -0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.760 2.526 -0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.559 3.677 -0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.361 5.172 0.145 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.555 5.174 -2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.735 3.689 -2.508 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.519 4.825 -2.283 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.315 6.306 -1.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.798 6.333 -4.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.481 6.358 -3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.710 4.922 -4.404 1.00 0.00 H new ATOM 108 N GLY A 7 2.478 1.019 1.561 1.00 0.00 N ATOM 109 CA GLY A 7 1.381 0.083 1.774 1.00 0.00 C ATOM 110 C GLY A 7 1.155 -0.192 3.259 1.00 0.00 C ATOM 111 O GLY A 7 0.046 -0.536 3.672 1.00 0.00 O ATOM 0 H GLY A 7 3.338 0.594 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.468 0.486 1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.596 -0.853 1.259 1.00 0.00 H new ATOM 115 N GLN A 8 2.210 -0.041 4.059 1.00 0.00 N ATOM 116 CA GLN A 8 2.109 -0.279 5.498 1.00 0.00 C ATOM 117 C GLN A 8 1.427 0.885 6.211 1.00 0.00 C ATOM 118 O GLN A 8 0.513 0.683 7.008 1.00 0.00 O ATOM 119 CB GLN A 8 3.502 -0.490 6.096 1.00 0.00 C ATOM 120 CG GLN A 8 4.035 -1.870 5.701 1.00 0.00 C ATOM 121 CD GLN A 8 3.240 -2.959 6.411 1.00 0.00 C ATOM 122 OE1 GLN A 8 3.039 -2.894 7.625 1.00 0.00 O ATOM 123 NE2 GLN A 8 2.772 -3.962 5.723 1.00 0.00 N ATOM 0 H GLN A 8 3.136 0.242 3.739 1.00 0.00 H new ATOM 0 HA GLN A 8 1.504 -1.174 5.642 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.180 0.286 5.742 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.458 -0.405 7.182 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.963 -2.001 4.621 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.090 -1.950 5.962 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.940 -4.014 4.718 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.238 -4.695 6.189 1.00 0.00 H new ATOM 132 N LEU A 9 1.884 2.096 5.924 1.00 0.00 N ATOM 133 CA LEU A 9 1.312 3.285 6.554 1.00 0.00 C ATOM 134 C LEU A 9 -0.136 3.439 6.157 1.00 0.00 C ATOM 135 O LEU A 9 -0.983 3.782 6.980 1.00 0.00 O ATOM 136 CB LEU A 9 2.097 4.540 6.152 1.00 0.00 C ATOM 137 CG LEU A 9 1.592 5.765 6.935 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.931 5.620 8.430 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.262 7.026 6.372 1.00 0.00 C ATOM 0 H LEU A 9 2.641 2.284 5.267 1.00 0.00 H new ATOM 0 HA LEU A 9 1.376 3.164 7.635 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.159 4.390 6.346 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.990 4.716 5.082 1.00 0.00 H new ATOM 0 HG LEU A 9 0.510 5.840 6.830 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.568 6.493 8.972 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.454 4.723 8.826 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.011 5.540 8.552 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.911 7.900 6.920 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.344 6.942 6.478 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.008 7.133 5.317 1.00 0.00 H new ATOM 151 N GLN A 10 -0.423 3.193 4.895 1.00 0.00 N ATOM 152 CA GLN A 10 -1.781 3.323 4.435 1.00 0.00 C ATOM 153 C GLN A 10 -2.670 2.285 5.113 1.00 0.00 C ATOM 154 O GLN A 10 -3.789 2.588 5.525 1.00 0.00 O ATOM 155 CB GLN A 10 -1.838 3.165 2.917 1.00 0.00 C ATOM 156 CG GLN A 10 -3.280 3.317 2.437 1.00 0.00 C ATOM 157 CD GLN A 10 -3.312 3.307 0.914 1.00 0.00 C ATOM 158 OE1 GLN A 10 -3.792 4.256 0.297 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.821 2.285 0.267 1.00 0.00 N ATOM 0 H GLN A 10 0.253 2.908 4.186 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.148 4.316 4.696 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.205 3.913 2.440 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.450 2.188 2.629 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.893 2.505 2.830 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.704 4.248 2.814 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.423 1.499 0.781 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.835 2.272 -0.753 1.00 0.00 H new ATOM 168 N ALA A 11 -2.165 1.064 5.229 1.00 0.00 N ATOM 169 CA ALA A 11 -2.923 -0.005 5.869 1.00 0.00 C ATOM 170 C ALA A 11 -3.101 0.278 7.359 1.00 0.00 C ATOM 171 O ALA A 11 -4.151 -0.010 7.934 1.00 0.00 O ATOM 172 CB ALA A 11 -2.198 -1.339 5.679 1.00 0.00 C ATOM 0 H ALA A 11 -1.242 0.790 4.892 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.908 -0.057 5.405 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.768 -2.135 6.159 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.102 -1.553 4.614 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.207 -1.281 6.128 1.00 0.00 H new ATOM 178 N TYR A 12 -2.067 0.839 7.978 1.00 0.00 N ATOM 179 CA TYR A 12 -2.118 1.149 9.403 1.00 0.00 C ATOM 180 C TYR A 12 -3.229 2.152 9.696 1.00 0.00 C ATOM 181 O TYR A 12 -4.028 1.953 10.608 1.00 0.00 O ATOM 182 CB TYR A 12 -0.777 1.721 9.866 1.00 0.00 C ATOM 183 CG TYR A 12 -0.875 2.114 11.322 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.811 1.128 12.312 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.034 3.459 11.681 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.904 1.484 13.663 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.127 3.816 13.033 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.062 2.828 14.023 1.00 0.00 C ATOM 189 OH TYR A 12 -1.153 3.177 15.355 1.00 0.00 O ATOM 0 H TYR A 12 -1.190 1.087 7.520 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.324 0.226 9.946 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.013 0.982 9.730 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.510 2.588 9.261 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.690 0.091 12.034 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.085 4.220 10.916 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.854 0.722 14.427 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.249 4.852 13.311 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.259 4.148 15.432 1.00 0.00 H new ATOM 199 N ALA A 13 -3.271 3.233 8.926 1.00 0.00 N ATOM 200 CA ALA A 13 -4.289 4.252 9.125 1.00 0.00 C ATOM 201 C ALA A 13 -5.686 3.640 9.027 1.00 0.00 C ATOM 202 O ALA A 13 -6.556 3.922 9.849 1.00 0.00 O ATOM 203 CB ALA A 13 -4.132 5.358 8.071 1.00 0.00 C ATOM 0 H ALA A 13 -2.618 3.424 8.166 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.164 4.679 10.120 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.897 6.119 8.225 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.145 5.812 8.164 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.242 4.929 7.075 1.00 0.00 H new ATOM 209 N LEU A 14 -5.895 2.813 8.006 1.00 0.00 N ATOM 210 CA LEU A 14 -7.194 2.180 7.806 1.00 0.00 C ATOM 211 C LEU A 14 -7.537 1.267 8.981 1.00 0.00 C ATOM 212 O LEU A 14 -8.658 1.292 9.487 1.00 0.00 O ATOM 213 CB LEU A 14 -7.179 1.353 6.514 1.00 0.00 C ATOM 214 CG LEU A 14 -8.568 0.752 6.244 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.576 1.864 5.914 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.464 -0.219 5.065 1.00 0.00 C ATOM 0 H LEU A 14 -5.189 2.568 7.311 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.948 2.964 7.734 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.879 1.982 5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.440 0.555 6.594 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.914 0.225 7.133 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.555 1.423 5.725 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.645 2.554 6.755 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.244 2.404 5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.444 -0.653 4.863 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.115 0.317 4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.759 -1.014 5.309 1.00 0.00 H new ATOM 228 N GLN A 15 -6.574 0.451 9.399 1.00 0.00 N ATOM 229 CA GLN A 15 -6.803 -0.474 10.501 1.00 0.00 C ATOM 230 C GLN A 15 -7.029 0.287 11.803 1.00 0.00 C ATOM 231 O GLN A 15 -7.911 -0.054 12.591 1.00 0.00 O ATOM 232 CB GLN A 15 -5.601 -1.415 10.650 1.00 0.00 C ATOM 233 CG GLN A 15 -5.907 -2.498 11.692 1.00 0.00 C ATOM 234 CD GLN A 15 -7.020 -3.410 11.187 1.00 0.00 C ATOM 235 OE1 GLN A 15 -7.060 -3.748 10.004 1.00 0.00 O ATOM 236 NE2 GLN A 15 -7.933 -3.834 12.019 1.00 0.00 N ATOM 0 H GLN A 15 -5.638 0.412 8.996 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.696 -1.060 10.282 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.370 -1.877 9.690 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.720 -0.848 10.951 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.010 -3.083 11.894 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.204 -2.035 12.633 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.899 -3.554 12.999 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.680 -4.445 11.689 1.00 0.00 H new ATOM 245 N HIS A 16 -6.220 1.319 12.020 1.00 0.00 N ATOM 246 CA HIS A 16 -6.326 2.132 13.228 1.00 0.00 C ATOM 247 C HIS A 16 -7.383 3.220 13.059 1.00 0.00 C ATOM 248 O HIS A 16 -7.694 3.946 14.003 1.00 0.00 O ATOM 249 CB HIS A 16 -4.973 2.774 13.542 1.00 0.00 C ATOM 250 CG HIS A 16 -5.009 3.363 14.927 1.00 0.00 C ATOM 251 ND1 HIS A 16 -5.641 4.565 15.200 1.00 0.00 N ATOM 252 CD2 HIS A 16 -4.501 2.925 16.125 1.00 0.00 C ATOM 253 CE1 HIS A 16 -5.502 4.807 16.516 1.00 0.00 C ATOM 254 NE2 HIS A 16 -4.814 3.838 17.127 1.00 0.00 N ATOM 0 H HIS A 16 -5.485 1.612 11.377 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.623 1.484 14.053 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.180 2.030 13.472 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.748 3.550 12.810 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.943 2.011 16.268 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.898 5.678 17.017 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.571 3.780 18.116 1.00 0.00 H new ATOM 262 N ASN A 17 -7.933 3.324 11.850 1.00 0.00 N ATOM 263 CA ASN A 17 -8.958 4.325 11.573 1.00 0.00 C ATOM 264 C ASN A 17 -8.429 5.729 11.847 1.00 0.00 C ATOM 265 O ASN A 17 -8.901 6.415 12.754 1.00 0.00 O ATOM 266 CB ASN A 17 -10.192 4.061 12.434 1.00 0.00 C ATOM 267 CG ASN A 17 -11.325 4.985 12.007 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.138 5.829 11.130 1.00 0.00 O ATOM 269 ND2 ASN A 17 -12.494 4.876 12.575 1.00 0.00 N ATOM 0 H ASN A 17 -7.688 2.733 11.055 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.231 4.255 10.520 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.501 3.021 12.334 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -9.955 4.223 13.485 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -13.257 5.491 12.293 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.645 4.176 13.301 1.00 0.00 H new ATOM 276 N LEU A 18 -7.440 6.151 11.059 1.00 0.00 N ATOM 277 CA LEU A 18 -6.842 7.479 11.223 1.00 0.00 C ATOM 278 C LEU A 18 -6.934 8.276 9.924 1.00 0.00 C ATOM 279 O LEU A 18 -6.896 7.710 8.831 1.00 0.00 O ATOM 280 CB LEU A 18 -5.375 7.331 11.632 1.00 0.00 C ATOM 281 CG LEU A 18 -5.275 6.565 12.960 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.805 6.259 13.253 1.00 0.00 C ATOM 283 CD2 LEU A 18 -5.861 7.408 14.105 1.00 0.00 C ATOM 0 H LEU A 18 -7.037 5.597 10.304 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.389 8.015 11.999 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.824 6.802 10.855 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.916 8.314 11.734 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.840 5.636 12.881 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.727 5.715 14.195 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.392 5.651 12.448 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.247 7.192 13.326 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.784 6.854 15.041 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.306 8.342 14.190 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.909 7.626 13.897 1.00 0.00 H new ATOM 295 N GLU A 19 -7.058 9.596 10.054 1.00 0.00 N ATOM 296 CA GLU A 19 -7.159 10.474 8.899 1.00 0.00 C ATOM 297 C GLU A 19 -6.180 10.040 7.819 1.00 0.00 C ATOM 298 O GLU A 19 -5.154 9.424 8.102 1.00 0.00 O ATOM 299 CB GLU A 19 -6.868 11.916 9.317 1.00 0.00 C ATOM 300 CG GLU A 19 -5.479 11.996 9.948 1.00 0.00 C ATOM 301 CD GLU A 19 -5.203 13.420 10.413 1.00 0.00 C ATOM 302 OE1 GLU A 19 -6.110 14.031 10.953 1.00 0.00 O ATOM 303 OE2 GLU A 19 -4.090 13.878 10.221 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.091 10.078 10.952 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.171 10.414 8.499 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.923 12.575 8.450 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.621 12.259 10.027 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.413 11.309 10.792 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.723 11.687 9.226 1.00 0.00 H new ATOM 310 N LEU A 20 -6.519 10.339 6.583 1.00 0.00 N ATOM 311 CA LEU A 20 -5.671 9.944 5.469 1.00 0.00 C ATOM 312 C LEU A 20 -4.285 10.604 5.587 1.00 0.00 C ATOM 313 O LEU A 20 -4.186 11.773 5.956 1.00 0.00 O ATOM 314 CB LEU A 20 -6.339 10.337 4.138 1.00 0.00 C ATOM 315 CG LEU A 20 -7.407 9.301 3.729 1.00 0.00 C ATOM 316 CD1 LEU A 20 -6.749 7.992 3.265 1.00 0.00 C ATOM 317 CD2 LEU A 20 -8.336 9.017 4.913 1.00 0.00 C ATOM 0 H LEU A 20 -7.364 10.848 6.322 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.539 8.862 5.494 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.799 11.320 4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.583 10.414 3.356 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.985 9.712 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.521 7.277 2.982 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.107 8.192 2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.151 7.578 4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.088 8.285 4.618 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.754 8.624 5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.829 9.940 5.219 1.00 0.00 H new ATOM 329 N PRO A 21 -3.221 9.886 5.288 1.00 0.00 N ATOM 330 CA PRO A 21 -1.832 10.438 5.373 1.00 0.00 C ATOM 331 C PRO A 21 -1.547 11.435 4.264 1.00 0.00 C ATOM 332 O PRO A 21 -2.134 11.369 3.185 1.00 0.00 O ATOM 333 CB PRO A 21 -0.940 9.196 5.239 1.00 0.00 C ATOM 334 CG PRO A 21 -1.753 8.240 4.432 1.00 0.00 C ATOM 335 CD PRO A 21 -3.209 8.483 4.833 1.00 0.00 C ATOM 0 HA PRO A 21 -1.664 10.989 6.298 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.001 9.434 4.743 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.690 8.780 6.215 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.609 8.409 3.365 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.459 7.210 4.634 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.886 8.330 3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.524 7.803 5.625 1.00 0.00 H new ATOM 343 N VAL A 22 -0.635 12.359 4.539 1.00 0.00 N ATOM 344 CA VAL A 22 -0.263 13.378 3.553 1.00 0.00 C ATOM 345 C VAL A 22 1.255 13.484 3.424 1.00 0.00 C ATOM 346 O VAL A 22 1.970 13.595 4.414 1.00 0.00 O ATOM 347 CB VAL A 22 -0.837 14.746 3.961 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.283 15.842 3.044 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.366 14.725 3.854 1.00 0.00 C ATOM 0 H VAL A 22 -0.140 12.428 5.428 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.677 13.081 2.590 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.547 14.953 4.991 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.695 16.807 3.340 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.804 15.870 3.126 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.563 15.629 2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.764 15.697 4.145 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.656 14.507 2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.766 13.956 4.515 1.00 0.00 H new ATOM 359 N TYR A 23 1.721 13.460 2.182 1.00 0.00 N ATOM 360 CA TYR A 23 3.139 13.563 1.882 1.00 0.00 C ATOM 361 C TYR A 23 3.458 14.925 1.291 1.00 0.00 C ATOM 362 O TYR A 23 2.619 15.544 0.636 1.00 0.00 O ATOM 363 CB TYR A 23 3.528 12.482 0.893 1.00 0.00 C ATOM 364 CG TYR A 23 3.438 11.141 1.575 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.189 10.601 1.891 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.602 10.446 1.894 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.109 9.361 2.529 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.527 9.206 2.532 1.00 0.00 C ATOM 369 CZ TYR A 23 3.281 8.661 2.850 1.00 0.00 C ATOM 370 OH TYR A 23 3.208 7.438 3.477 1.00 0.00 O ATOM 0 H TYR A 23 1.127 13.369 1.358 1.00 0.00 H new ATOM 0 HA TYR A 23 3.703 13.438 2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.868 12.509 0.026 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.541 12.652 0.528 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.287 11.141 1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.565 10.867 1.647 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.145 8.941 2.775 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.431 8.669 2.779 1.00 0.00 H new ATOM 0 HH TYR A 23 3.976 6.889 3.213 1.00 0.00 H new ATOM 380 N ALA A 24 4.692 15.366 1.500 1.00 0.00 N ATOM 381 CA ALA A 24 5.163 16.646 0.957 1.00 0.00 C ATOM 382 C ALA A 24 6.289 16.382 -0.044 1.00 0.00 C ATOM 383 O ALA A 24 7.108 15.498 0.171 1.00 0.00 O ATOM 384 CB ALA A 24 5.683 17.538 2.083 1.00 0.00 C ATOM 0 H ALA A 24 5.391 14.859 2.043 1.00 0.00 H new ATOM 0 HA ALA A 24 4.334 17.151 0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.029 18.484 1.667 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.881 17.727 2.797 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.510 17.040 2.589 1.00 0.00 H new ATOM 390 N ASN A 25 6.321 17.140 -1.140 1.00 0.00 N ATOM 391 CA ASN A 25 7.357 16.954 -2.166 1.00 0.00 C ATOM 392 C ASN A 25 8.188 18.218 -2.351 1.00 0.00 C ATOM 393 O ASN A 25 7.651 19.288 -2.634 1.00 0.00 O ATOM 394 CB ASN A 25 6.697 16.602 -3.501 1.00 0.00 C ATOM 395 CG ASN A 25 5.948 15.281 -3.390 1.00 0.00 C ATOM 396 OD1 ASN A 25 6.507 14.282 -2.937 1.00 0.00 O ATOM 397 ND2 ASN A 25 4.704 15.219 -3.778 1.00 0.00 N ATOM 0 H ASN A 25 5.651 17.882 -1.343 1.00 0.00 H new ATOM 0 HA ASN A 25 8.013 16.148 -1.838 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.008 17.395 -3.794 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.455 16.534 -4.282 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.191 14.340 -3.707 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.245 16.049 -4.153 1.00 0.00 H new ATOM 404 N GLU A 26 9.509 18.079 -2.219 1.00 0.00 N ATOM 405 CA GLU A 26 10.419 19.211 -2.408 1.00 0.00 C ATOM 406 C GLU A 26 11.590 18.775 -3.286 1.00 0.00 C ATOM 407 O GLU A 26 12.227 17.755 -3.024 1.00 0.00 O ATOM 408 CB GLU A 26 10.931 19.713 -1.060 1.00 0.00 C ATOM 409 CG GLU A 26 9.744 20.179 -0.217 1.00 0.00 C ATOM 410 CD GLU A 26 10.219 20.621 1.163 1.00 0.00 C ATOM 411 OE1 GLU A 26 11.416 20.588 1.399 1.00 0.00 O ATOM 412 OE2 GLU A 26 9.377 20.986 1.970 1.00 0.00 O1- ATOM 0 H GLU A 26 9.970 17.200 -1.984 1.00 0.00 H new ATOM 0 HA GLU A 26 9.883 20.025 -2.896 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.471 18.919 -0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.634 20.533 -1.206 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.236 21.004 -0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.019 19.371 -0.119 1.00 0.00 H new ATOM 419 N ARG A 27 11.861 19.546 -4.339 1.00 0.00 N ATOM 420 CA ARG A 27 12.951 19.229 -5.261 1.00 0.00 C ATOM 421 C ARG A 27 13.802 20.458 -5.491 1.00 0.00 C ATOM 422 O ARG A 27 13.315 21.476 -5.983 1.00 0.00 O ATOM 423 CB ARG A 27 12.380 18.776 -6.608 1.00 0.00 C ATOM 424 CG ARG A 27 13.522 18.340 -7.536 1.00 0.00 C ATOM 425 CD ARG A 27 12.956 17.965 -8.906 1.00 0.00 C ATOM 426 NE ARG A 27 13.992 17.336 -9.714 1.00 0.00 N ATOM 427 CZ ARG A 27 13.871 17.230 -11.031 1.00 0.00 C ATOM 428 NH1 ARG A 27 12.814 17.708 -11.629 1.00 0.00 N ATOM 429 NH2 ARG A 27 14.812 16.653 -11.727 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.342 20.392 -4.574 1.00 0.00 H new ATOM 0 HA ARG A 27 13.554 18.432 -4.825 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.684 17.950 -6.459 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.817 19.589 -7.066 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.248 19.147 -7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.050 17.490 -7.104 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.112 17.285 -8.787 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.580 18.855 -9.410 1.00 0.00 H new ATOM 0 HE ARG A 27 14.828 16.970 -9.258 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.082 18.163 -11.084 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.720 17.627 -12.641 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.639 16.284 -11.258 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.720 16.571 -12.740 1.00 0.00 H new ATOM 534 N ARG A 35 18.332 16.997 -5.207 1.00 0.00 N ATOM 535 CA ARG A 35 17.992 16.541 -3.858 1.00 0.00 C ATOM 536 C ARG A 35 16.481 16.468 -3.716 1.00 0.00 C ATOM 537 O ARG A 35 15.784 17.438 -4.013 1.00 0.00 O ATOM 538 CB ARG A 35 18.560 17.510 -2.819 1.00 0.00 C ATOM 539 CG ARG A 35 20.085 17.517 -2.921 1.00 0.00 C ATOM 540 CD ARG A 35 20.661 18.525 -1.929 1.00 0.00 C ATOM 541 NE ARG A 35 20.312 19.882 -2.331 1.00 0.00 N ATOM 542 CZ ARG A 35 20.708 20.930 -1.620 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.427 20.755 -0.545 1.00 0.00 N ATOM 544 NH2 ARG A 35 20.381 22.136 -1.995 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.423 15.553 -3.694 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.168 18.513 -2.986 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.252 17.210 -1.817 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.478 16.522 -2.713 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.390 17.775 -3.935 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.276 18.324 -0.929 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.745 18.420 -1.880 1.00 0.00 H new ATOM 0 HE ARG A 35 19.754 20.028 -3.172 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.684 19.813 -0.251 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.731 21.561 0.002 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.820 22.274 -2.836 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.686 22.941 -1.447 1.00 0.00 H new ATOM 558 N PHE A 36 15.962 15.323 -3.255 1.00 0.00 N ATOM 559 CA PHE A 36 14.515 15.185 -3.082 1.00 0.00 C ATOM 560 C PHE A 36 14.161 15.025 -1.635 1.00 0.00 C ATOM 561 O PHE A 36 14.321 13.958 -1.072 1.00 0.00 O ATOM 562 CB PHE A 36 14.046 13.936 -3.792 1.00 0.00 C ATOM 563 CG PHE A 36 14.418 14.039 -5.227 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.589 14.738 -6.086 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.582 13.439 -5.697 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.908 14.842 -7.434 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.910 13.535 -7.041 1.00 0.00 C ATOM 568 CZ PHE A 36 15.070 14.235 -7.920 1.00 0.00 C ATOM 0 H PHE A 36 16.508 14.500 -3.001 1.00 0.00 H new ATOM 0 HA PHE A 36 14.043 16.081 -3.485 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.502 13.053 -3.345 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.967 13.824 -3.688 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.691 15.204 -5.708 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.227 12.901 -5.018 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.261 15.389 -8.104 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.812 13.071 -7.411 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.320 14.305 -8.968 1.00 0.00 H new ATOM 578 N ARG A 37 13.668 16.085 -1.030 1.00 0.00 N ATOM 579 CA ARG A 37 13.289 16.025 0.380 1.00 0.00 C ATOM 580 C ARG A 37 11.777 15.878 0.518 1.00 0.00 C ATOM 581 O ARG A 37 11.023 16.817 0.268 1.00 0.00 O ATOM 582 CB ARG A 37 13.748 17.302 1.090 1.00 0.00 C ATOM 583 CG ARG A 37 15.283 17.436 1.033 1.00 0.00 C ATOM 584 CD ARG A 37 15.933 16.663 2.188 1.00 0.00 C ATOM 585 NE ARG A 37 15.474 17.190 3.470 1.00 0.00 N ATOM 586 CZ ARG A 37 16.024 18.279 4.004 1.00 0.00 C ATOM 587 NH1 ARG A 37 16.995 18.893 3.384 1.00 0.00 N ATOM 588 NH2 ARG A 37 15.592 18.736 5.148 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.519 16.989 -1.478 1.00 0.00 H new ATOM 0 HA ARG A 37 13.769 15.160 0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.285 18.171 0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.418 17.285 2.129 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.652 17.056 0.080 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.564 18.488 1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 37 15.684 15.604 2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 37 17.018 16.741 2.122 1.00 0.00 H new ATOM 0 HE ARG A 37 14.719 16.716 3.965 1.00 0.00 H new ATOM 0 HH11 ARG A 37 17.333 18.539 2.489 1.00 0.00 H new ATOM 0 HH12 ARG A 37 17.415 19.727 3.794 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.833 18.259 5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 37 16.014 19.570 5.556 1.00 0.00 H new ATOM 602 N CYS A 38 11.334 14.684 0.908 1.00 0.00 N ATOM 603 CA CYS A 38 9.907 14.413 1.073 1.00 0.00 C ATOM 604 C CYS A 38 9.564 14.201 2.539 1.00 0.00 C ATOM 605 O CYS A 38 10.157 13.359 3.212 1.00 0.00 O ATOM 606 CB CYS A 38 9.515 13.163 0.291 1.00 0.00 C ATOM 607 SG CYS A 38 7.732 12.903 0.433 1.00 0.00 S ATOM 0 H CYS A 38 11.941 13.891 1.115 1.00 0.00 H new ATOM 0 HA CYS A 38 9.357 15.275 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.796 13.273 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.052 12.296 0.676 1.00 0.00 H new ATOM 0 HG CYS A 38 7.112 14.029 0.236 1.00 0.00 H new ATOM 613 N ASN A 39 8.589 14.960 3.026 1.00 0.00 N ATOM 614 CA ASN A 39 8.153 14.841 4.417 1.00 0.00 C ATOM 615 C ASN A 39 6.803 14.141 4.471 1.00 0.00 C ATOM 616 O ASN A 39 6.024 14.202 3.522 1.00 0.00 O ATOM 617 CB ASN A 39 8.040 16.222 5.058 1.00 0.00 C ATOM 618 CG ASN A 39 9.422 16.848 5.189 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.429 16.140 5.178 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.531 18.142 5.312 1.00 0.00 N ATOM 0 H ASN A 39 8.086 15.662 2.483 1.00 0.00 H new ATOM 0 HA ASN A 39 8.890 14.257 4.968 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.397 16.862 4.453 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.574 16.140 6.040 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.453 18.570 5.399 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.695 18.726 5.321 1.00 0.00 H new ATOM 627 N VAL A 40 6.531 13.474 5.588 1.00 0.00 N ATOM 628 CA VAL A 40 5.265 12.756 5.763 1.00 0.00 C ATOM 629 C VAL A 40 4.518 13.291 6.979 1.00 0.00 C ATOM 630 O VAL A 40 5.017 13.240 8.101 1.00 0.00 O ATOM 631 CB VAL A 40 5.535 11.251 5.941 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.603 11.032 7.015 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.246 10.536 6.365 1.00 0.00 C ATOM 0 H VAL A 40 7.165 13.413 6.385 1.00 0.00 H new ATOM 0 HA VAL A 40 4.651 12.909 4.875 1.00 0.00 H new ATOM 0 HB VAL A 40 5.885 10.846 4.992 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.787 9.964 7.133 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.526 11.528 6.716 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.258 11.448 7.962 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.444 9.471 6.489 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.893 10.952 7.309 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.483 10.676 5.599 1.00 0.00 H new ATOM 643 N THR A 41 3.310 13.794 6.745 1.00 0.00 N ATOM 644 CA THR A 41 2.481 14.325 7.833 1.00 0.00 C ATOM 645 C THR A 41 1.467 13.273 8.275 1.00 0.00 C ATOM 646 O THR A 41 0.650 12.810 7.477 1.00 0.00 O ATOM 647 CB THR A 41 1.743 15.582 7.365 1.00 0.00 C ATOM 648 OG1 THR A 41 2.685 16.606 7.076 1.00 0.00 O ATOM 649 CG2 THR A 41 0.791 16.055 8.465 1.00 0.00 C ATOM 0 H THR A 41 2.882 13.847 5.821 1.00 0.00 H new ATOM 0 HA THR A 41 3.126 14.580 8.674 1.00 0.00 H new ATOM 0 HB THR A 41 1.171 15.354 6.466 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.212 17.410 6.775 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.266 16.950 8.132 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.067 15.269 8.683 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.361 16.283 9.366 1.00 0.00 H new ATOM 657 N PHE A 42 1.532 12.890 9.551 1.00 0.00 N ATOM 658 CA PHE A 42 0.616 11.881 10.093 1.00 0.00 C ATOM 659 C PHE A 42 0.253 12.227 11.541 1.00 0.00 C ATOM 660 O PHE A 42 1.114 12.619 12.328 1.00 0.00 O ATOM 661 CB PHE A 42 1.282 10.487 10.036 1.00 0.00 C ATOM 662 CG PHE A 42 0.220 9.412 9.957 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.618 9.379 8.845 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.065 8.463 10.978 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.613 8.408 8.738 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.936 7.482 10.871 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.773 7.459 9.752 1.00 0.00 C ATOM 0 H PHE A 42 2.203 13.259 10.225 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.295 11.868 9.494 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.941 10.424 9.170 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.902 10.334 10.919 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.496 10.111 8.060 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.712 8.486 11.843 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.259 8.389 7.873 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.058 6.747 11.653 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.544 6.707 9.671 1.00 0.00 H new ATOM 677 N CYS A 43 -1.023 12.081 11.889 1.00 0.00 N ATOM 678 CA CYS A 43 -1.475 12.385 13.245 1.00 0.00 C ATOM 679 C CYS A 43 -0.933 13.737 13.706 1.00 0.00 C ATOM 680 O CYS A 43 -0.558 13.904 14.867 1.00 0.00 O ATOM 681 CB CYS A 43 -1.000 11.291 14.202 1.00 0.00 C ATOM 682 SG CYS A 43 -1.264 9.670 13.438 1.00 0.00 S ATOM 0 H CYS A 43 -1.756 11.757 11.258 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.564 12.428 13.245 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.056 11.429 14.434 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.544 11.355 15.144 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.607 9.606 12.318 1.00 0.00 H new ATOM 688 N GLY A 44 -0.924 14.703 12.794 1.00 0.00 N ATOM 689 CA GLY A 44 -0.453 16.048 13.113 1.00 0.00 C ATOM 690 C GLY A 44 1.040 16.060 13.430 1.00 0.00 C ATOM 691 O GLY A 44 1.503 16.871 14.231 1.00 0.00 O ATOM 0 H GLY A 44 -1.236 14.582 11.831 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.652 16.713 12.273 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.010 16.436 13.966 1.00 0.00 H new ATOM 695 N GLN A 45 1.792 15.163 12.794 1.00 0.00 N ATOM 696 CA GLN A 45 3.240 15.081 13.013 1.00 0.00 C ATOM 697 C GLN A 45 3.968 14.926 11.686 1.00 0.00 C ATOM 698 O GLN A 45 3.663 14.027 10.902 1.00 0.00 O ATOM 699 CB GLN A 45 3.561 13.894 13.912 1.00 0.00 C ATOM 700 CG GLN A 45 2.944 14.119 15.291 1.00 0.00 C ATOM 701 CD GLN A 45 3.207 12.911 16.180 1.00 0.00 C ATOM 702 OE1 GLN A 45 4.252 12.829 16.825 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.316 11.960 16.252 1.00 0.00 N ATOM 0 H GLN A 45 1.427 14.485 12.125 1.00 0.00 H new ATOM 0 HA GLN A 45 3.572 16.001 13.494 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.171 12.976 13.473 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.641 13.772 14.000 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.366 15.015 15.746 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.871 14.285 15.196 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.451 12.030 15.717 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.485 11.147 16.844 1.00 0.00 H new ATOM 712 N THR A 46 4.932 15.810 11.431 1.00 0.00 N ATOM 713 CA THR A 46 5.696 15.763 10.184 1.00 0.00 C ATOM 714 C THR A 46 7.113 15.266 10.435 1.00 0.00 C ATOM 715 O THR A 46 7.938 15.974 11.015 1.00 0.00 O ATOM 716 CB THR A 46 5.751 17.160 9.563 1.00 0.00 C ATOM 717 OG1 THR A 46 4.435 17.685 9.460 1.00 0.00 O ATOM 718 CG2 THR A 46 6.379 17.076 8.172 1.00 0.00 C ATOM 0 H THR A 46 5.201 16.562 12.065 1.00 0.00 H new ATOM 0 HA THR A 46 5.200 15.072 9.502 1.00 0.00 H new ATOM 0 HB THR A 46 6.354 17.814 10.193 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.988 17.297 8.679 1.00 0.00 H new ATOM 0 HG21 THR A 46 6.418 18.071 7.730 1.00 0.00 H new ATOM 0 HG22 THR A 46 7.389 16.675 8.253 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.778 16.422 7.540 1.00 0.00 H new ATOM 726 N PHE A 47 7.390 14.045 9.984 1.00 0.00 N ATOM 727 CA PHE A 47 8.713 13.450 10.152 1.00 0.00 C ATOM 728 C PHE A 47 9.563 13.728 8.918 1.00 0.00 C ATOM 729 O PHE A 47 9.063 13.710 7.789 1.00 0.00 O ATOM 730 CB PHE A 47 8.589 11.942 10.370 1.00 0.00 C ATOM 731 CG PHE A 47 8.030 11.687 11.747 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.658 11.797 11.953 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.873 11.329 12.807 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.114 11.553 13.217 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.333 11.085 14.076 1.00 0.00 C ATOM 736 CZ PHE A 47 6.952 11.196 14.280 1.00 0.00 C ATOM 0 H PHE A 47 6.718 13.450 9.501 1.00 0.00 H new ATOM 0 HA PHE A 47 9.192 13.893 11.025 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.938 11.505 9.613 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.564 11.466 10.266 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.011 12.072 11.133 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.937 11.241 12.646 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.049 11.640 13.373 1.00 0.00 H new ATOM 0 HE2 PHE A 47 8.981 10.812 14.896 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.533 11.006 15.257 1.00 0.00 H new ATOM 746 N GLN A 48 10.849 13.991 9.137 1.00 0.00 N ATOM 747 CA GLN A 48 11.769 14.281 8.038 1.00 0.00 C ATOM 748 C GLN A 48 13.141 13.675 8.313 1.00 0.00 C ATOM 749 O GLN A 48 13.598 13.638 9.456 1.00 0.00 O ATOM 750 CB GLN A 48 11.908 15.795 7.863 1.00 0.00 C ATOM 751 CG GLN A 48 12.374 16.424 9.180 1.00 0.00 C ATOM 752 CD GLN A 48 12.513 17.935 9.017 1.00 0.00 C ATOM 753 OE1 GLN A 48 12.858 18.413 7.936 1.00 0.00 O ATOM 754 NE2 GLN A 48 12.264 18.718 10.031 1.00 0.00 N ATOM 0 H GLN A 48 11.278 14.010 10.062 1.00 0.00 H new ATOM 0 HA GLN A 48 11.366 13.842 7.126 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.623 16.015 7.070 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.953 16.225 7.560 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.660 16.200 9.972 1.00 0.00 H new ATOM 0 HG3 GLN A 48 13.329 15.993 9.480 1.00 0.00 H new ATOM 0 HE21 GLN A 48 11.978 18.319 10.925 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.355 19.729 9.929 1.00 0.00 H new ATOM 763 N SER A 49 13.794 13.204 7.255 1.00 0.00 N ATOM 764 CA SER A 49 15.119 12.604 7.384 1.00 0.00 C ATOM 765 C SER A 49 16.200 13.681 7.377 1.00 0.00 C ATOM 766 O SER A 49 15.962 14.810 6.950 1.00 0.00 O ATOM 767 CB SER A 49 15.359 11.636 6.230 1.00 0.00 C ATOM 768 OG SER A 49 15.816 12.363 5.097 1.00 0.00 O ATOM 0 H SER A 49 13.430 13.226 6.302 1.00 0.00 H new ATOM 0 HA SER A 49 15.165 12.067 8.331 1.00 0.00 H new ATOM 0 HB2 SER A 49 16.096 10.885 6.517 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.439 11.104 5.989 1.00 0.00 H new ATOM 0 HG SER A 49 16.725 12.076 4.869 1.00 0.00 H new ATOM 774 N SER A 50 17.392 13.321 7.847 1.00 0.00 N ATOM 775 CA SER A 50 18.514 14.257 7.883 1.00 0.00 C ATOM 776 C SER A 50 19.355 14.119 6.622 1.00 0.00 C ATOM 777 O SER A 50 20.270 14.907 6.382 1.00 0.00 O ATOM 778 CB SER A 50 19.384 13.977 9.109 1.00 0.00 C ATOM 779 OG SER A 50 20.020 12.715 8.956 1.00 0.00 O ATOM 0 H SER A 50 17.606 12.391 8.207 1.00 0.00 H new ATOM 0 HA SER A 50 18.121 15.272 7.940 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.131 14.762 9.226 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.773 13.982 10.012 1.00 0.00 H new ATOM 0 HG SER A 50 20.580 12.534 9.740 1.00 0.00 H new ATOM 785 N GLU A 51 19.038 13.107 5.813 1.00 0.00 N ATOM 786 CA GLU A 51 19.771 12.860 4.566 1.00 0.00 C ATOM 787 C GLU A 51 18.844 13.016 3.366 1.00 0.00 C ATOM 788 O GLU A 51 17.636 12.821 3.468 1.00 0.00 O ATOM 789 CB GLU A 51 20.374 11.450 4.579 1.00 0.00 C ATOM 790 CG GLU A 51 21.217 11.241 3.317 1.00 0.00 C ATOM 791 CD GLU A 51 21.915 9.886 3.374 1.00 0.00 C ATOM 792 OE1 GLU A 51 21.583 9.106 4.251 1.00 0.00 O ATOM 793 OE2 GLU A 51 22.773 9.646 2.538 1.00 0.00 O1- ATOM 0 H GLU A 51 18.282 12.447 5.996 1.00 0.00 H new ATOM 0 HA GLU A 51 20.576 13.591 4.486 1.00 0.00 H new ATOM 0 HB2 GLU A 51 20.991 11.315 5.467 1.00 0.00 H new ATOM 0 HB3 GLU A 51 19.580 10.704 4.626 1.00 0.00 H new ATOM 0 HG2 GLU A 51 20.582 11.295 2.433 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.957 12.037 3.228 1.00 0.00 H new ATOM 800 N PHE A 52 19.428 13.379 2.229 1.00 0.00 N ATOM 801 CA PHE A 52 18.668 13.576 0.992 1.00 0.00 C ATOM 802 C PHE A 52 18.877 12.394 0.070 1.00 0.00 C ATOM 803 O PHE A 52 19.996 11.946 -0.166 1.00 0.00 O ATOM 804 CB PHE A 52 19.098 14.867 0.275 1.00 0.00 C ATOM 805 CG PHE A 52 20.541 15.130 0.571 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.878 15.497 1.854 1.00 0.00 C ATOM 807 CD2 PHE A 52 21.520 15.017 -0.419 1.00 0.00 C ATOM 808 CE1 PHE A 52 22.209 15.760 2.188 1.00 0.00 C ATOM 809 CE2 PHE A 52 22.860 15.282 -0.100 1.00 0.00 C ATOM 810 CZ PHE A 52 23.202 15.654 1.209 1.00 0.00 C ATOM 0 H PHE A 52 20.430 13.544 2.135 1.00 0.00 H new ATOM 0 HA PHE A 52 17.613 13.662 1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 52 18.946 14.769 -0.800 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.486 15.705 0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 52 20.109 15.582 2.607 1.00 0.00 H new ATOM 0 HD2 PHE A 52 21.247 14.728 -1.423 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.470 16.044 3.197 1.00 0.00 H new ATOM 0 HE2 PHE A 52 23.625 15.200 -0.858 1.00 0.00 H new ATOM 0 HZ PHE A 52 24.232 15.858 1.461 1.00 0.00 H new ATOM 820 N PHE A 53 17.777 11.915 -0.439 1.00 0.00 N ATOM 821 CA PHE A 53 17.779 10.770 -1.351 1.00 0.00 C ATOM 822 C PHE A 53 17.972 11.238 -2.798 1.00 0.00 C ATOM 823 O PHE A 53 17.541 12.338 -3.153 1.00 0.00 O ATOM 824 CB PHE A 53 16.450 10.007 -1.232 1.00 0.00 C ATOM 825 CG PHE A 53 15.912 10.152 0.172 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.178 11.289 0.520 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.149 9.161 1.121 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.675 11.437 1.814 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.650 9.310 2.416 1.00 0.00 C ATOM 830 CZ PHE A 53 14.912 10.445 2.767 1.00 0.00 C ATOM 0 H PHE A 53 16.850 12.294 -0.244 1.00 0.00 H new ATOM 0 HA PHE A 53 18.604 10.111 -1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.729 10.396 -1.951 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.600 8.954 -1.469 1.00 0.00 H new ATOM 0 HD1 PHE A 53 14.999 12.058 -0.217 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.716 8.281 0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.105 12.316 2.077 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.835 8.543 3.153 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.527 10.553 3.770 1.00 0.00 H new ATOM 840 N PRO A 54 18.590 10.431 -3.635 1.00 0.00 N ATOM 841 CA PRO A 54 18.819 10.781 -5.069 1.00 0.00 C ATOM 842 C PRO A 54 17.565 10.595 -5.931 1.00 0.00 C ATOM 843 O PRO A 54 17.579 10.908 -7.120 1.00 0.00 O ATOM 844 CB PRO A 54 19.919 9.804 -5.492 1.00 0.00 C ATOM 845 CG PRO A 54 19.673 8.588 -4.661 1.00 0.00 C ATOM 846 CD PRO A 54 19.151 9.099 -3.316 1.00 0.00 C ATOM 0 HA PRO A 54 19.086 11.830 -5.197 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.861 9.577 -6.556 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.911 10.218 -5.308 1.00 0.00 H new ATOM 0 HG2 PRO A 54 18.947 7.930 -5.137 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.589 8.011 -4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.392 8.434 -2.903 1.00 0.00 H new ATOM 0 HD3 PRO A 54 19.950 9.168 -2.578 1.00 0.00 H new ATOM 854 N THR A 55 16.491 10.060 -5.341 1.00 0.00 N ATOM 855 CA THR A 55 15.243 9.818 -6.084 1.00 0.00 C ATOM 856 C THR A 55 14.026 10.275 -5.283 1.00 0.00 C ATOM 857 O THR A 55 14.049 10.290 -4.056 1.00 0.00 O ATOM 858 CB THR A 55 15.116 8.325 -6.400 1.00 0.00 C ATOM 859 OG1 THR A 55 16.168 7.942 -7.274 1.00 0.00 O ATOM 860 CG2 THR A 55 13.765 8.047 -7.063 1.00 0.00 C ATOM 0 H THR A 55 16.457 9.787 -4.359 1.00 0.00 H new ATOM 0 HA THR A 55 15.279 10.393 -7.009 1.00 0.00 H new ATOM 0 HB THR A 55 15.181 7.751 -5.476 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.092 6.986 -7.478 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.681 6.983 -7.285 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.961 8.341 -6.388 1.00 0.00 H new ATOM 0 HG23 THR A 55 13.689 8.618 -7.988 1.00 0.00 H new ATOM 868 N LEU A 56 12.975 10.671 -5.999 1.00 0.00 N ATOM 869 CA LEU A 56 11.765 11.155 -5.347 1.00 0.00 C ATOM 870 C LEU A 56 11.104 10.067 -4.501 1.00 0.00 C ATOM 871 O LEU A 56 10.945 10.229 -3.289 1.00 0.00 O ATOM 872 CB LEU A 56 10.788 11.682 -6.407 1.00 0.00 C ATOM 873 CG LEU A 56 10.206 13.027 -5.963 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.325 13.565 -7.071 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.375 12.847 -4.685 1.00 0.00 C ATOM 0 H LEU A 56 12.938 10.666 -7.018 1.00 0.00 H new ATOM 0 HA LEU A 56 12.041 11.965 -4.671 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.302 11.796 -7.362 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.984 10.962 -6.562 1.00 0.00 H new ATOM 0 HG LEU A 56 11.017 13.726 -5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.904 14.523 -6.768 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.919 13.699 -7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.518 12.860 -7.269 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.966 13.810 -4.378 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.559 12.150 -4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.009 12.453 -3.891 1.00 0.00 H new ATOM 887 N LYS A 57 10.682 8.976 -5.137 1.00 0.00 N ATOM 888 CA LYS A 57 10.004 7.902 -4.421 1.00 0.00 C ATOM 889 C LYS A 57 10.848 7.408 -3.259 1.00 0.00 C ATOM 890 O LYS A 57 10.321 7.032 -2.213 1.00 0.00 O ATOM 891 CB LYS A 57 9.738 6.740 -5.388 1.00 0.00 C ATOM 892 CG LYS A 57 8.700 7.161 -6.433 1.00 0.00 C ATOM 893 CD LYS A 57 8.477 6.010 -7.417 1.00 0.00 C ATOM 894 CE LYS A 57 7.499 6.442 -8.512 1.00 0.00 C ATOM 895 NZ LYS A 57 6.158 6.688 -7.910 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.797 8.815 -6.138 1.00 0.00 H new ATOM 0 HA LYS A 57 9.063 8.286 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.665 6.446 -5.881 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.380 5.871 -4.836 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.762 7.424 -5.945 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.042 8.049 -6.965 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.426 5.712 -7.862 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.085 5.140 -6.890 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.861 7.346 -9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.430 5.670 -9.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.440 6.714 -8.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.932 5.924 -7.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.165 7.598 -7.406 1.00 0.00 H new ATOM 909 N SER A 58 12.155 7.416 -3.442 1.00 0.00 N ATOM 910 CA SER A 58 13.051 6.968 -2.390 1.00 0.00 C ATOM 911 C SER A 58 12.786 7.757 -1.114 1.00 0.00 C ATOM 912 O SER A 58 12.823 7.211 -0.009 1.00 0.00 O ATOM 913 CB SER A 58 14.505 7.162 -2.827 1.00 0.00 C ATOM 914 OG SER A 58 15.358 6.980 -1.706 1.00 0.00 O ATOM 0 H SER A 58 12.617 7.724 -4.298 1.00 0.00 H new ATOM 0 HA SER A 58 12.874 5.910 -2.199 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.759 6.450 -3.612 1.00 0.00 H new ATOM 0 HB3 SER A 58 14.642 8.159 -3.245 1.00 0.00 H new ATOM 0 HG SER A 58 16.267 6.784 -2.015 1.00 0.00 H new ATOM 920 N ALA A 59 12.513 9.045 -1.278 1.00 0.00 N ATOM 921 CA ALA A 59 12.235 9.917 -0.143 1.00 0.00 C ATOM 922 C ALA A 59 10.900 9.562 0.519 1.00 0.00 C ATOM 923 O ALA A 59 10.793 9.543 1.745 1.00 0.00 O ATOM 924 CB ALA A 59 12.208 11.371 -0.615 1.00 0.00 C ATOM 0 H ALA A 59 12.478 9.509 -2.186 1.00 0.00 H new ATOM 0 HA ALA A 59 13.024 9.780 0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.000 12.025 0.232 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.175 11.632 -1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.430 11.495 -1.368 1.00 0.00 H new ATOM 930 N GLU A 60 9.887 9.279 -0.298 1.00 0.00 N ATOM 931 CA GLU A 60 8.562 8.927 0.220 1.00 0.00 C ATOM 932 C GLU A 60 8.617 7.622 1.008 1.00 0.00 C ATOM 933 O GLU A 60 8.022 7.508 2.080 1.00 0.00 O ATOM 934 CB GLU A 60 7.579 8.776 -0.946 1.00 0.00 C ATOM 935 CG GLU A 60 7.314 10.146 -1.571 1.00 0.00 C ATOM 936 CD GLU A 60 6.452 9.997 -2.819 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.035 8.885 -3.098 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.226 10.997 -3.481 1.00 0.00 O1- ATOM 0 H GLU A 60 9.955 9.286 -1.316 1.00 0.00 H new ATOM 0 HA GLU A 60 8.229 9.723 0.886 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.987 8.096 -1.694 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.645 8.338 -0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.814 10.792 -0.850 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.259 10.626 -1.828 1.00 0.00 H new ATOM 945 N HIS A 61 9.327 6.638 0.466 1.00 0.00 N ATOM 946 CA HIS A 61 9.445 5.343 1.127 1.00 0.00 C ATOM 947 C HIS A 61 10.246 5.469 2.420 1.00 0.00 C ATOM 948 O HIS A 61 9.859 4.926 3.455 1.00 0.00 O ATOM 949 CB HIS A 61 10.138 4.343 0.197 1.00 0.00 C ATOM 950 CG HIS A 61 9.376 4.243 -1.094 1.00 0.00 C ATOM 951 ND1 HIS A 61 8.045 3.856 -1.144 1.00 0.00 N ATOM 952 CD2 HIS A 61 9.746 4.481 -2.394 1.00 0.00 C ATOM 953 CE1 HIS A 61 7.666 3.875 -2.435 1.00 0.00 C ATOM 954 NE2 HIS A 61 8.664 4.251 -3.238 1.00 0.00 N ATOM 0 H HIS A 61 9.825 6.711 -0.421 1.00 0.00 H new ATOM 0 HA HIS A 61 8.442 4.988 1.365 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.162 4.661 0.003 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.194 3.365 0.675 1.00 0.00 H new ATOM 0 HD1 HIS A 61 7.460 3.603 -0.347 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.728 4.799 -2.713 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.675 3.617 -2.779 1.00 0.00 H new ATOM 962 N ALA A 62 11.367 6.182 2.347 1.00 0.00 N ATOM 963 CA ALA A 62 12.227 6.369 3.514 1.00 0.00 C ATOM 964 C ALA A 62 11.535 7.216 4.580 1.00 0.00 C ATOM 965 O ALA A 62 11.643 6.936 5.773 1.00 0.00 O ATOM 966 CB ALA A 62 13.537 7.041 3.091 1.00 0.00 C ATOM 0 H ALA A 62 11.700 6.638 1.498 1.00 0.00 H new ATOM 0 HA ALA A 62 12.438 5.388 3.941 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.174 7.178 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.050 6.413 2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.320 8.011 2.644 1.00 0.00 H new ATOM 972 N ALA A 63 10.828 8.253 4.144 1.00 0.00 N ATOM 973 CA ALA A 63 10.127 9.135 5.074 1.00 0.00 C ATOM 974 C ALA A 63 9.068 8.368 5.854 1.00 0.00 C ATOM 975 O ALA A 63 8.953 8.518 7.072 1.00 0.00 O ATOM 976 CB ALA A 63 9.462 10.280 4.304 1.00 0.00 C ATOM 0 H ALA A 63 10.725 8.503 3.161 1.00 0.00 H new ATOM 0 HA ALA A 63 10.856 9.539 5.777 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.941 10.934 5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.223 10.851 3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.748 9.871 3.589 1.00 0.00 H new ATOM 982 N ALA A 64 8.292 7.547 5.153 1.00 0.00 N ATOM 983 CA ALA A 64 7.242 6.774 5.802 1.00 0.00 C ATOM 984 C ALA A 64 7.832 5.872 6.884 1.00 0.00 C ATOM 985 O ALA A 64 7.242 5.707 7.946 1.00 0.00 O ATOM 986 CB ALA A 64 6.493 5.936 4.761 1.00 0.00 C ATOM 0 H ALA A 64 8.370 7.401 4.146 1.00 0.00 H new ATOM 0 HA ALA A 64 6.541 7.462 6.274 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.709 5.360 5.253 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.046 6.595 4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.190 5.256 4.272 1.00 0.00 H new ATOM 992 N LYS A 65 9.004 5.308 6.614 1.00 0.00 N ATOM 993 CA LYS A 65 9.669 4.443 7.582 1.00 0.00 C ATOM 994 C LYS A 65 9.910 5.182 8.891 1.00 0.00 C ATOM 995 O LYS A 65 9.624 4.654 9.968 1.00 0.00 O ATOM 996 CB LYS A 65 11.016 3.993 7.021 1.00 0.00 C ATOM 997 CG LYS A 65 11.685 3.026 8.001 1.00 0.00 C ATOM 998 CD LYS A 65 12.962 2.458 7.372 1.00 0.00 C ATOM 999 CE LYS A 65 14.075 3.513 7.380 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.375 2.861 7.052 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.511 5.433 5.738 1.00 0.00 H new ATOM 0 HA LYS A 65 9.027 3.582 7.770 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.875 3.508 6.055 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.658 4.858 6.853 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.924 3.542 8.931 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.000 2.216 8.253 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.285 1.575 7.923 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.761 2.140 6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 65 13.855 4.296 6.655 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.131 3.991 8.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 16.132 3.574 7.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 15.585 2.129 7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.316 2.424 6.110 1.00 0.00 H new ATOM 1014 N ILE A 66 10.459 6.391 8.810 1.00 0.00 N ATOM 1015 CA ILE A 66 10.752 7.157 10.013 1.00 0.00 C ATOM 1016 C ILE A 66 9.479 7.365 10.827 1.00 0.00 C ATOM 1017 O ILE A 66 9.459 7.126 12.034 1.00 0.00 O ATOM 1018 CB ILE A 66 11.347 8.520 9.624 1.00 0.00 C ATOM 1019 CG1 ILE A 66 12.591 8.316 8.750 1.00 0.00 C ATOM 1020 CG2 ILE A 66 11.747 9.286 10.882 1.00 0.00 C ATOM 1021 CD1 ILE A 66 13.050 9.668 8.194 1.00 0.00 C ATOM 0 H ILE A 66 10.706 6.855 7.936 1.00 0.00 H new ATOM 0 HA ILE A 66 11.472 6.606 10.618 1.00 0.00 H new ATOM 0 HB ILE A 66 10.598 9.085 9.070 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.390 7.861 9.336 1.00 0.00 H new ATOM 0 HG13 ILE A 66 12.366 7.631 7.932 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.168 10.251 10.602 1.00 0.00 H new ATOM 0 HG22 ILE A 66 10.868 9.441 11.508 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.490 8.713 11.436 1.00 0.00 H new ATOM 0 HD11 ILE A 66 13.934 9.525 7.573 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.252 10.105 7.594 1.00 0.00 H new ATOM 0 HD13 ILE A 66 13.291 10.338 9.019 1.00 0.00 H new ATOM 1033 N ALA A 67 8.422 7.807 10.157 1.00 0.00 N ATOM 1034 CA ALA A 67 7.148 8.038 10.827 1.00 0.00 C ATOM 1035 C ALA A 67 6.568 6.725 11.348 1.00 0.00 C ATOM 1036 O ALA A 67 6.061 6.662 12.469 1.00 0.00 O ATOM 1037 CB ALA A 67 6.165 8.686 9.854 1.00 0.00 C ATOM 0 H ALA A 67 8.421 8.011 9.158 1.00 0.00 H new ATOM 0 HA ALA A 67 7.316 8.704 11.674 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.214 8.857 10.358 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.569 9.638 9.508 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.010 8.026 9.000 1.00 0.00 H new ATOM 1043 N VAL A 68 6.635 5.685 10.524 1.00 0.00 N ATOM 1044 CA VAL A 68 6.110 4.374 10.894 1.00 0.00 C ATOM 1045 C VAL A 68 6.808 3.869 12.151 1.00 0.00 C ATOM 1046 O VAL A 68 6.164 3.337 13.055 1.00 0.00 O ATOM 1047 CB VAL A 68 6.322 3.387 9.727 1.00 0.00 C ATOM 1048 CG1 VAL A 68 6.185 1.935 10.205 1.00 0.00 C ATOM 1049 CG2 VAL A 68 5.277 3.649 8.634 1.00 0.00 C ATOM 0 H VAL A 68 7.049 5.724 9.593 1.00 0.00 H new ATOM 0 HA VAL A 68 5.043 4.456 11.101 1.00 0.00 H new ATOM 0 HB VAL A 68 7.327 3.537 9.333 1.00 0.00 H new ATOM 0 HG11 VAL A 68 6.339 1.259 9.364 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.931 1.733 10.974 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.188 1.780 10.617 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.429 2.951 7.811 1.00 0.00 H new ATOM 0 HG22 VAL A 68 4.277 3.512 9.046 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.382 4.670 8.268 1.00 0.00 H new ATOM 1059 N ALA A 69 8.119 4.049 12.214 1.00 0.00 N ATOM 1060 CA ALA A 69 8.879 3.611 13.373 1.00 0.00 C ATOM 1061 C ALA A 69 8.437 4.361 14.632 1.00 0.00 C ATOM 1062 O ALA A 69 8.508 3.827 15.737 1.00 0.00 O ATOM 1063 CB ALA A 69 10.370 3.857 13.128 1.00 0.00 C ATOM 0 H ALA A 69 8.674 4.492 11.482 1.00 0.00 H new ATOM 0 HA ALA A 69 8.698 2.547 13.524 1.00 0.00 H new ATOM 0 HB1 ALA A 69 10.941 3.529 13.997 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.692 3.297 12.250 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.541 4.921 12.963 1.00 0.00 H new ATOM 1069 N SER A 70 7.978 5.599 14.459 1.00 0.00 N ATOM 1070 CA SER A 70 7.525 6.402 15.593 1.00 0.00 C ATOM 1071 C SER A 70 6.280 5.794 16.242 1.00 0.00 C ATOM 1072 O SER A 70 6.171 5.735 17.466 1.00 0.00 O ATOM 1073 CB SER A 70 7.222 7.830 15.138 1.00 0.00 C ATOM 1074 OG SER A 70 7.203 8.686 16.271 1.00 0.00 O ATOM 0 H SER A 70 7.910 6.064 13.554 1.00 0.00 H new ATOM 0 HA SER A 70 8.325 6.417 16.333 1.00 0.00 H new ATOM 0 HB2 SER A 70 7.976 8.166 14.426 1.00 0.00 H new ATOM 0 HB3 SER A 70 6.261 7.865 14.625 1.00 0.00 H new ATOM 0 HG SER A 70 7.348 9.612 15.984 1.00 0.00 H new