USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 hydrogens (7 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 NoAdj-H: B 24 DHI H2 : B 24 DHI N : B 23 GLY C :(H bumps) USER MOD NoAdj-H: B 24 DHI H : B 24 DHI N : B 23 GLY C :(H bumps) USER MOD Set 1.1: A 1 GLY N :NH3+ -155:sc= 1.65 (180deg=0.522) USER MOD Set 1.2: A 5 GLN : amide:sc= 0.558 K(o=2.2,f=-2.2) USER MOD Set 1.3: A 19 TYR OH : rot -6:sc= 0.00741 USER MOD Single : A 8 THR OG1 : rot 150:sc= 0.0448 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.356 K(o=0.36,f=-3.3!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 21 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.6) USER MOD Single : B 1 PHE N :NH3+ 132:sc= 0.0215 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : B 4 GLN : amide:sc= 0.867 K(o=0.87,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.493 X(o=-0.49,f=0.00012) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.171 -2.698 -0.459 1.00 0.00 N ATOM 2 CA GLY A 1 -0.786 -2.409 -1.551 1.00 0.00 C ATOM 3 C GLY A 1 -0.544 -1.034 -2.154 1.00 0.00 C ATOM 4 O GLY A 1 0.044 -0.165 -1.514 1.00 0.00 O ATOM 0 H1 GLY A 1 0.280 -3.727 -0.356 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.093 -2.273 -0.684 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.187 -2.297 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.695 -3.169 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.805 -2.465 -1.168 1.00 0.00 H new ATOM 10 N ILE A 2 -0.971 -0.813 -3.400 1.00 0.00 N ATOM 11 CA ILE A 2 -0.508 0.335 -4.204 1.00 0.00 C ATOM 12 C ILE A 2 -0.907 1.710 -3.640 1.00 0.00 C ATOM 13 O ILE A 2 -0.069 2.606 -3.591 1.00 0.00 O ATOM 14 CB ILE A 2 -0.914 0.153 -5.683 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.091 1.116 -6.566 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.434 0.267 -5.909 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.439 1.054 -8.053 1.00 0.00 C ATOM 0 H ILE A 2 -1.640 -1.414 -3.881 1.00 0.00 H new ATOM 0 HA ILE A 2 0.580 0.338 -4.144 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.675 -0.868 -5.982 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.242 2.135 -6.211 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.968 0.889 -6.442 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.656 0.130 -6.967 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.947 -0.500 -5.329 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.776 1.252 -5.591 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.184 1.760 -8.602 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.260 0.046 -8.427 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.489 1.311 -8.192 1.00 0.00 H new ATOM 29 N VAL A 3 -2.143 1.905 -3.169 1.00 0.00 N ATOM 30 CA VAL A 3 -2.623 3.227 -2.709 1.00 0.00 C ATOM 31 C VAL A 3 -1.894 3.698 -1.441 1.00 0.00 C ATOM 32 O VAL A 3 -1.349 4.796 -1.396 1.00 0.00 O ATOM 33 CB VAL A 3 -4.161 3.240 -2.574 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.727 2.228 -1.566 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.673 4.632 -2.201 1.00 0.00 C ATOM 0 H VAL A 3 -2.839 1.163 -3.093 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.372 3.962 -3.474 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.517 2.945 -3.561 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.814 2.310 -1.539 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.447 1.219 -1.867 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.323 2.436 -0.575 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.759 4.609 -2.113 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.239 4.936 -1.249 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.387 5.344 -2.975 1.00 0.00 H new ATOM 45 N GLU A 4 -1.767 2.825 -0.449 1.00 0.00 N ATOM 46 CA GLU A 4 -1.028 3.039 0.809 1.00 0.00 C ATOM 47 C GLU A 4 0.512 3.068 0.655 1.00 0.00 C ATOM 48 O GLU A 4 1.225 3.176 1.657 1.00 0.00 O ATOM 49 CB GLU A 4 -1.472 1.975 1.829 1.00 0.00 C ATOM 50 CG GLU A 4 -1.158 0.570 1.296 1.00 0.00 C ATOM 51 CD GLU A 4 -1.424 -0.580 2.283 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.097 -0.394 3.326 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -0.962 -1.710 1.987 1.00 0.00 O ATOM 0 H GLU A 4 -2.194 1.900 -0.493 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.279 4.039 1.164 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.961 2.135 2.779 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.541 2.069 2.022 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.750 0.400 0.397 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.110 0.537 0.999 1.00 0.00 H new ATOM 60 N GLN A 5 1.026 2.980 -0.578 1.00 0.00 N ATOM 61 CA GLN A 5 2.446 3.160 -0.918 1.00 0.00 C ATOM 62 C GLN A 5 2.674 4.340 -1.884 1.00 0.00 C ATOM 63 O GLN A 5 3.674 5.047 -1.753 1.00 0.00 O ATOM 64 CB GLN A 5 3.002 1.844 -1.494 1.00 0.00 C ATOM 65 CG GLN A 5 3.070 0.734 -0.429 1.00 0.00 C ATOM 66 CD GLN A 5 3.577 -0.595 -0.983 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.821 -1.520 -1.265 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.873 -0.761 -1.146 1.00 0.00 N ATOM 0 H GLN A 5 0.448 2.775 -1.393 1.00 0.00 H new ATOM 0 HA GLN A 5 2.987 3.411 -0.006 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.373 1.515 -2.321 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.998 2.018 -1.901 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.723 1.056 0.382 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.078 0.588 -0.001 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.517 -0.004 -0.917 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.233 -1.647 -1.501 1.00 0.00 H new ATOM 77 N CYS A 6 1.754 4.576 -2.827 1.00 0.00 N ATOM 78 CA CYS A 6 1.918 5.506 -3.954 1.00 0.00 C ATOM 79 C CYS A 6 0.947 6.706 -3.951 1.00 0.00 C ATOM 80 O CYS A 6 1.160 7.653 -4.712 1.00 0.00 O ATOM 81 CB CYS A 6 1.840 4.722 -5.270 1.00 0.00 C ATOM 82 SG CYS A 6 2.971 3.305 -5.421 1.00 0.00 S ATOM 0 H CYS A 6 0.846 4.111 -2.828 1.00 0.00 H new ATOM 0 HA CYS A 6 2.902 5.961 -3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.819 4.362 -5.396 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.039 5.410 -6.092 1.00 0.00 H new ATOM 87 N CYS A 7 -0.079 6.706 -3.087 1.00 0.00 N ATOM 88 CA CYS A 7 -0.852 7.921 -2.755 1.00 0.00 C ATOM 89 C CYS A 7 -0.332 8.591 -1.463 1.00 0.00 C ATOM 90 O CYS A 7 -0.490 9.797 -1.263 1.00 0.00 O ATOM 91 CB CYS A 7 -2.344 7.558 -2.673 1.00 0.00 C ATOM 92 SG CYS A 7 -3.511 8.915 -2.365 1.00 0.00 S ATOM 0 H CYS A 7 -0.398 5.870 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.721 8.662 -3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.626 7.075 -3.609 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.469 6.818 -1.882 1.00 0.00 H new ATOM 97 N THR A 8 0.324 7.811 -0.598 1.00 0.00 N ATOM 98 CA THR A 8 0.915 8.223 0.689 1.00 0.00 C ATOM 99 C THR A 8 2.360 8.726 0.551 1.00 0.00 C ATOM 100 O THR A 8 2.758 9.680 1.225 1.00 0.00 O ATOM 101 CB THR A 8 0.888 7.023 1.647 1.00 0.00 C ATOM 102 OG1 THR A 8 1.544 5.942 1.022 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.538 6.578 1.972 1.00 0.00 C ATOM 0 H THR A 8 0.467 6.818 -0.783 1.00 0.00 H new ATOM 0 HA THR A 8 0.323 9.054 1.073 1.00 0.00 H new ATOM 0 HB THR A 8 1.377 7.323 2.574 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.961 5.374 1.703 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.507 5.727 2.652 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.077 7.400 2.443 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.048 6.289 1.053 1.00 0.00 H new ATOM 111 N SER A 9 3.130 8.106 -0.350 1.00 0.00 N ATOM 112 CA SER A 9 4.455 8.519 -0.840 1.00 0.00 C ATOM 113 C SER A 9 4.453 8.553 -2.379 1.00 0.00 C ATOM 114 O SER A 9 3.457 8.198 -3.006 1.00 0.00 O ATOM 115 CB SER A 9 5.547 7.578 -0.307 1.00 0.00 C ATOM 116 OG SER A 9 5.631 7.639 1.109 1.00 0.00 O ATOM 0 H SER A 9 2.823 7.238 -0.790 1.00 0.00 H new ATOM 0 HA SER A 9 4.675 9.521 -0.472 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.333 6.555 -0.617 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.509 7.849 -0.743 1.00 0.00 H new ATOM 0 HG SER A 9 6.332 7.030 1.422 1.00 0.00 H new ATOM 122 N ILE A 10 5.544 8.992 -3.017 1.00 0.00 N ATOM 123 CA ILE A 10 5.568 9.277 -4.466 1.00 0.00 C ATOM 124 C ILE A 10 5.482 8.014 -5.349 1.00 0.00 C ATOM 125 O ILE A 10 4.706 8.000 -6.304 1.00 0.00 O ATOM 126 CB ILE A 10 6.795 10.168 -4.790 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.518 11.583 -4.228 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.122 10.217 -6.292 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.620 12.624 -4.453 1.00 0.00 C ATOM 0 H ILE A 10 6.435 9.161 -2.550 1.00 0.00 H new ATOM 0 HA ILE A 10 4.661 9.827 -4.718 1.00 0.00 H new ATOM 0 HB ILE A 10 7.677 9.735 -4.319 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.597 11.956 -4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.340 11.498 -3.156 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.990 10.856 -6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.340 9.211 -6.650 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.268 10.619 -6.837 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.316 13.576 -4.017 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.542 12.286 -3.979 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.787 12.751 -5.523 1.00 0.00 H new ATOM 141 N CYS A 11 6.252 6.967 -5.026 1.00 0.00 N ATOM 142 CA CYS A 11 6.610 5.840 -5.911 1.00 0.00 C ATOM 143 C CYS A 11 7.339 6.255 -7.210 1.00 0.00 C ATOM 144 O CYS A 11 6.818 7.000 -8.041 1.00 0.00 O ATOM 145 CB CYS A 11 5.406 4.931 -6.206 1.00 0.00 C ATOM 146 SG CYS A 11 4.772 4.016 -4.782 1.00 0.00 S ATOM 0 H CYS A 11 6.664 6.874 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 11 7.338 5.262 -5.342 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.601 5.541 -6.614 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.689 4.218 -6.980 1.00 0.00 H new ATOM 151 N SER A 12 8.544 5.719 -7.419 1.00 0.00 N ATOM 152 CA SER A 12 9.321 5.903 -8.658 1.00 0.00 C ATOM 153 C SER A 12 8.747 5.062 -9.807 1.00 0.00 C ATOM 154 O SER A 12 8.000 4.108 -9.573 1.00 0.00 O ATOM 155 CB SER A 12 10.794 5.533 -8.423 1.00 0.00 C ATOM 156 OG SER A 12 11.357 6.300 -7.370 1.00 0.00 O ATOM 0 H SER A 12 9.017 5.137 -6.728 1.00 0.00 H new ATOM 0 HA SER A 12 9.255 6.954 -8.940 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.871 4.472 -8.184 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.363 5.696 -9.339 1.00 0.00 H new ATOM 0 HG SER A 12 12.294 6.042 -7.242 1.00 0.00 H new ATOM 162 N LEU A 13 9.147 5.345 -11.053 1.00 0.00 N ATOM 163 CA LEU A 13 8.715 4.562 -12.222 1.00 0.00 C ATOM 164 C LEU A 13 9.045 3.059 -12.113 1.00 0.00 C ATOM 165 O LEU A 13 8.239 2.226 -12.523 1.00 0.00 O ATOM 166 CB LEU A 13 9.205 5.199 -13.541 1.00 0.00 C ATOM 167 CG LEU A 13 10.622 5.795 -13.654 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.747 4.884 -13.172 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.898 6.119 -15.123 1.00 0.00 C ATOM 0 H LEU A 13 9.774 6.117 -11.280 1.00 0.00 H new ATOM 0 HA LEU A 13 7.626 4.601 -12.236 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.116 4.438 -14.316 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.503 5.994 -13.792 1.00 0.00 H new ATOM 0 HG LEU A 13 10.624 6.671 -13.006 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.704 5.392 -13.292 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.594 4.642 -12.120 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.748 3.965 -13.759 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.898 6.542 -15.221 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.831 5.207 -15.716 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.163 6.839 -15.481 1.00 0.00 H new ATOM 181 N TYR A 14 10.156 2.698 -11.462 1.00 0.00 N ATOM 182 CA TYR A 14 10.541 1.308 -11.185 1.00 0.00 C ATOM 183 C TYR A 14 9.548 0.592 -10.253 1.00 0.00 C ATOM 184 O TYR A 14 9.298 -0.604 -10.408 1.00 0.00 O ATOM 185 CB TYR A 14 11.938 1.292 -10.546 1.00 0.00 C ATOM 186 CG TYR A 14 13.027 2.002 -11.333 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.368 1.562 -12.627 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.703 3.102 -10.765 1.00 0.00 C ATOM 189 CE1 TYR A 14 14.375 2.225 -13.357 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.710 3.767 -11.492 1.00 0.00 C ATOM 191 CZ TYR A 14 15.048 3.330 -12.793 1.00 0.00 C ATOM 192 OH TYR A 14 16.020 3.965 -13.505 1.00 0.00 O ATOM 0 H TYR A 14 10.828 3.378 -11.105 1.00 0.00 H new ATOM 0 HA TYR A 14 10.539 0.772 -12.134 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.872 1.749 -9.558 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.239 0.255 -10.398 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.857 0.715 -13.061 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.448 3.435 -9.770 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.632 1.887 -14.350 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.224 4.611 -11.055 1.00 0.00 H new ATOM 0 HH TYR A 14 16.383 4.705 -12.975 1.00 0.00 H new ATOM 202 N GLN A 15 8.960 1.326 -9.300 1.00 0.00 N ATOM 203 CA GLN A 15 7.955 0.814 -8.366 1.00 0.00 C ATOM 204 C GLN A 15 6.587 0.723 -9.050 1.00 0.00 C ATOM 205 O GLN A 15 5.948 -0.324 -9.003 1.00 0.00 O ATOM 206 CB GLN A 15 7.884 1.712 -7.119 1.00 0.00 C ATOM 207 CG GLN A 15 9.211 1.797 -6.357 1.00 0.00 C ATOM 208 CD GLN A 15 9.051 2.714 -5.153 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.396 3.886 -5.187 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.458 2.239 -4.079 1.00 0.00 N ATOM 0 H GLN A 15 9.176 2.312 -9.156 1.00 0.00 H new ATOM 0 HA GLN A 15 8.245 -0.189 -8.052 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.580 2.715 -7.419 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.112 1.332 -6.450 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.519 0.803 -6.032 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.995 2.175 -7.013 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.168 1.262 -4.046 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.288 2.848 -3.279 1.00 0.00 H new ATOM 219 N LEU A 16 6.164 1.785 -9.748 1.00 0.00 N ATOM 220 CA LEU A 16 4.889 1.819 -10.476 1.00 0.00 C ATOM 221 C LEU A 16 4.792 0.741 -11.572 1.00 0.00 C ATOM 222 O LEU A 16 3.726 0.154 -11.754 1.00 0.00 O ATOM 223 CB LEU A 16 4.664 3.218 -11.049 1.00 0.00 C ATOM 224 CG LEU A 16 4.426 4.320 -10.001 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.402 5.676 -10.701 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.102 4.150 -9.248 1.00 0.00 C ATOM 0 H LEU A 16 6.700 2.650 -9.824 1.00 0.00 H new ATOM 0 HA LEU A 16 4.096 1.587 -9.764 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.531 3.491 -11.651 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.806 3.185 -11.721 1.00 0.00 H new ATOM 0 HG LEU A 16 5.237 4.251 -9.276 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.234 6.462 -9.965 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.356 5.845 -11.201 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.599 5.691 -11.438 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.990 4.956 -8.523 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.274 4.181 -9.956 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.099 3.192 -8.729 1.00 0.00 H new ATOM 238 N GLU A 17 5.894 0.407 -12.254 1.00 0.00 N ATOM 239 CA GLU A 17 5.917 -0.701 -13.222 1.00 0.00 C ATOM 240 C GLU A 17 5.748 -2.093 -12.580 1.00 0.00 C ATOM 241 O GLU A 17 5.199 -2.986 -13.225 1.00 0.00 O ATOM 242 CB GLU A 17 7.198 -0.677 -14.070 1.00 0.00 C ATOM 243 CG GLU A 17 7.123 0.353 -15.203 1.00 0.00 C ATOM 244 CD GLU A 17 8.167 0.045 -16.286 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.966 -0.920 -17.057 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 9.177 0.773 -16.425 1.00 0.00 O ATOM 0 H GLU A 17 6.787 0.890 -12.154 1.00 0.00 H new ATOM 0 HA GLU A 17 5.050 -0.537 -13.861 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.051 -0.450 -13.430 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.371 -1.667 -14.492 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.125 0.347 -15.641 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.290 1.353 -14.804 1.00 0.00 H new ATOM 253 N ASN A 18 6.137 -2.299 -11.314 1.00 0.00 N ATOM 254 CA ASN A 18 5.921 -3.585 -10.630 1.00 0.00 C ATOM 255 C ASN A 18 4.423 -3.878 -10.413 1.00 0.00 C ATOM 256 O ASN A 18 4.010 -5.039 -10.430 1.00 0.00 O ATOM 257 CB ASN A 18 6.702 -3.623 -9.302 1.00 0.00 C ATOM 258 CG ASN A 18 8.215 -3.687 -9.461 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.763 -3.998 -10.511 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.946 -3.444 -8.396 1.00 0.00 N ATOM 0 H ASN A 18 6.602 -1.594 -10.742 1.00 0.00 H new ATOM 0 HA ASN A 18 6.303 -4.376 -11.276 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.448 -2.737 -8.720 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.373 -4.488 -8.726 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.962 -3.515 -8.448 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.497 -3.184 -7.518 1.00 0.00 H new ATOM 267 N TYR A 19 3.595 -2.835 -10.288 1.00 0.00 N ATOM 268 CA TYR A 19 2.134 -2.943 -10.192 1.00 0.00 C ATOM 269 C TYR A 19 1.441 -3.216 -11.546 1.00 0.00 C ATOM 270 O TYR A 19 0.260 -3.569 -11.566 1.00 0.00 O ATOM 271 CB TYR A 19 1.578 -1.680 -9.524 1.00 0.00 C ATOM 272 CG TYR A 19 2.091 -1.436 -8.115 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.603 -2.198 -7.034 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.050 -0.434 -7.884 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.073 -1.955 -5.727 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.524 -0.186 -6.582 1.00 0.00 C ATOM 277 CZ TYR A 19 3.036 -0.946 -5.500 1.00 0.00 C ATOM 278 OH TYR A 19 3.490 -0.697 -4.243 1.00 0.00 O ATOM 0 H TYR A 19 3.928 -1.872 -10.250 1.00 0.00 H new ATOM 0 HA TYR A 19 1.911 -3.816 -9.579 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.827 -0.817 -10.142 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.491 -1.748 -9.495 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.868 -2.970 -7.207 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.426 0.150 -8.712 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.697 -2.539 -4.900 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.261 0.585 -6.412 1.00 0.00 H new ATOM 0 HH TYR A 19 2.980 -1.232 -3.599 1.00 0.00 H new ATOM 288 N CYS A 20 2.158 -3.109 -12.673 1.00 0.00 N ATOM 289 CA CYS A 20 1.661 -3.507 -13.998 1.00 0.00 C ATOM 290 C CYS A 20 1.571 -5.042 -14.158 1.00 0.00 C ATOM 291 O CYS A 20 0.732 -5.541 -14.913 1.00 0.00 O ATOM 292 CB CYS A 20 2.579 -2.891 -15.063 1.00 0.00 C ATOM 293 SG CYS A 20 1.980 -2.994 -16.770 1.00 0.00 S ATOM 0 H CYS A 20 3.109 -2.740 -12.691 1.00 0.00 H new ATOM 0 HA CYS A 20 0.644 -3.135 -14.119 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.739 -1.841 -14.816 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.550 -3.383 -15.008 1.00 0.00 H new ATOM 298 N ASN A 21 2.406 -5.792 -13.422 1.00 0.00 N ATOM 299 CA ASN A 21 2.473 -7.261 -13.402 1.00 0.00 C ATOM 300 C ASN A 21 2.476 -7.899 -14.807 1.00 0.00 C ATOM 301 O ASN A 21 3.372 -7.637 -15.624 1.00 0.00 O ATOM 302 CB ASN A 21 1.350 -7.796 -12.488 1.00 0.00 C ATOM 303 CG ASN A 21 1.407 -9.299 -12.244 1.00 0.00 C ATOM 304 OD1 ASN A 21 2.273 -10.018 -12.727 1.00 0.00 O ATOM 305 ND2 ASN A 21 0.476 -9.830 -11.485 1.00 0.00 N ATOM 0 H ASN A 21 3.088 -5.368 -12.793 1.00 0.00 H new ATOM 0 HA ASN A 21 3.436 -7.559 -12.987 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.401 -7.281 -11.529 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.386 -7.547 -12.932 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.478 -10.833 -11.302 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.249 -9.239 -11.079 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 8.575 9.961 -17.016 1.00 0.00 N ATOM 314 CA PHE B 1 7.961 10.139 -15.699 1.00 0.00 C ATOM 315 C PHE B 1 8.451 11.418 -14.992 1.00 0.00 C ATOM 316 O PHE B 1 9.589 11.855 -15.187 1.00 0.00 O ATOM 317 CB PHE B 1 8.242 8.891 -14.844 1.00 0.00 C ATOM 318 CG PHE B 1 7.564 8.872 -13.486 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.173 8.669 -13.398 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.317 9.049 -12.308 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.539 8.649 -12.142 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.685 9.015 -11.053 1.00 0.00 C ATOM 323 CZ PHE B 1 6.295 8.818 -10.969 1.00 0.00 C ATOM 0 H1 PHE B 1 8.926 8.986 -17.106 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.868 10.144 -17.756 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.368 10.626 -17.122 1.00 0.00 H new ATOM 0 HA PHE B 1 6.886 10.259 -15.833 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.927 8.009 -15.402 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.319 8.806 -14.696 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.591 8.528 -14.297 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.383 9.211 -12.370 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.471 8.504 -12.079 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.267 9.140 -10.152 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.809 8.797 -10.005 1.00 0.00 H new ATOM 333 N VAL B 2 7.596 11.995 -14.140 1.00 0.00 N ATOM 334 CA VAL B 2 7.904 13.133 -13.255 1.00 0.00 C ATOM 335 C VAL B 2 7.353 12.829 -11.860 1.00 0.00 C ATOM 336 O VAL B 2 6.177 12.481 -11.726 1.00 0.00 O ATOM 337 CB VAL B 2 7.315 14.455 -13.797 1.00 0.00 C ATOM 338 CG1 VAL B 2 7.656 15.643 -12.886 1.00 0.00 C ATOM 339 CG2 VAL B 2 7.842 14.790 -15.200 1.00 0.00 C ATOM 0 H VAL B 2 6.633 11.673 -14.041 1.00 0.00 H new ATOM 0 HA VAL B 2 8.985 13.264 -13.210 1.00 0.00 H new ATOM 0 HB VAL B 2 6.237 14.300 -13.832 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.225 16.554 -13.300 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.247 15.468 -11.891 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.739 15.751 -12.819 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.401 15.727 -15.540 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.927 14.890 -15.167 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.573 13.991 -15.890 1.00 0.00 H new ATOM 349 N ASN B 3 8.189 12.966 -10.826 1.00 0.00 N ATOM 350 CA ASN B 3 7.846 12.604 -9.447 1.00 0.00 C ATOM 351 C ASN B 3 6.611 13.364 -8.933 1.00 0.00 C ATOM 352 O ASN B 3 6.600 14.598 -8.878 1.00 0.00 O ATOM 353 CB ASN B 3 9.039 12.877 -8.513 1.00 0.00 C ATOM 354 CG ASN B 3 10.213 11.920 -8.671 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.191 10.954 -9.421 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.288 12.156 -7.954 1.00 0.00 N ATOM 0 H ASN B 3 9.134 13.336 -10.924 1.00 0.00 H new ATOM 0 HA ASN B 3 7.607 11.540 -9.447 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.392 13.893 -8.687 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.691 12.833 -7.481 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.095 11.536 -8.026 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.316 12.959 -7.326 1.00 0.00 H new ATOM 363 N GLN B 4 5.590 12.613 -8.523 1.00 0.00 N ATOM 364 CA GLN B 4 4.350 13.101 -7.925 1.00 0.00 C ATOM 365 C GLN B 4 3.631 11.962 -7.187 1.00 0.00 C ATOM 366 O GLN B 4 3.657 10.811 -7.622 1.00 0.00 O ATOM 367 CB GLN B 4 3.446 13.714 -9.013 1.00 0.00 C ATOM 368 CG GLN B 4 2.959 12.714 -10.079 1.00 0.00 C ATOM 369 CD GLN B 4 2.596 13.409 -11.388 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.478 13.861 -11.602 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.532 13.534 -12.305 1.00 0.00 N ATOM 0 H GLN B 4 5.607 11.596 -8.603 1.00 0.00 H new ATOM 0 HA GLN B 4 4.586 13.878 -7.198 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.578 14.166 -8.534 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.990 14.518 -9.509 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.737 11.974 -10.265 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.090 12.175 -9.701 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.466 13.160 -12.135 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.324 14.004 -13.186 1.00 0.00 H new ATOM 380 N HIS B 5 2.961 12.293 -6.086 1.00 0.00 N ATOM 381 CA HIS B 5 2.007 11.400 -5.409 1.00 0.00 C ATOM 382 C HIS B 5 0.788 11.141 -6.312 1.00 0.00 C ATOM 383 O HIS B 5 0.318 12.054 -6.998 1.00 0.00 O ATOM 384 CB HIS B 5 1.572 12.010 -4.068 1.00 0.00 C ATOM 385 CG HIS B 5 2.699 12.299 -3.101 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.951 11.600 -1.917 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.598 13.323 -3.202 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.990 12.220 -1.332 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.397 13.258 -2.083 1.00 0.00 N ATOM 0 H HIS B 5 3.062 13.199 -5.628 1.00 0.00 H new ATOM 0 HA HIS B 5 2.495 10.446 -5.211 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.036 12.938 -4.265 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.867 11.331 -3.589 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.668 14.043 -4.004 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.435 11.926 -0.393 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.167 13.890 -1.861 1.00 0.00 H new ATOM 397 N LEU B 6 0.276 9.907 -6.329 1.00 0.00 N ATOM 398 CA LEU B 6 -0.726 9.430 -7.292 1.00 0.00 C ATOM 399 C LEU B 6 -1.844 8.645 -6.593 1.00 0.00 C ATOM 400 O LEU B 6 -1.580 7.713 -5.839 1.00 0.00 O ATOM 401 CB LEU B 6 -0.017 8.547 -8.333 1.00 0.00 C ATOM 402 CG LEU B 6 0.819 9.333 -9.356 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.797 8.381 -10.039 1.00 0.00 C ATOM 404 CD2 LEU B 6 -0.067 9.994 -10.413 1.00 0.00 C ATOM 0 H LEU B 6 0.553 9.192 -5.656 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.192 10.286 -7.780 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.632 7.842 -7.814 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.765 7.959 -8.865 1.00 0.00 H new ATOM 0 HG LEU B 6 1.358 10.119 -8.827 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.393 8.932 -10.766 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.455 7.937 -9.292 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.242 7.593 -10.548 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.557 10.541 -11.120 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.632 9.228 -10.945 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.758 10.684 -9.929 1.00 0.00 H new ATOM 416 N CYS B 7 -3.100 9.000 -6.865 1.00 0.00 N ATOM 417 CA CYS B 7 -4.258 8.541 -6.095 1.00 0.00 C ATOM 418 C CYS B 7 -5.446 8.169 -7.000 1.00 0.00 C ATOM 419 O CYS B 7 -5.635 8.768 -8.060 1.00 0.00 O ATOM 420 CB CYS B 7 -4.639 9.669 -5.128 1.00 0.00 C ATOM 421 SG CYS B 7 -3.355 10.193 -3.947 1.00 0.00 S ATOM 0 H CYS B 7 -3.346 9.622 -7.635 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.000 7.633 -5.551 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.937 10.537 -5.716 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.515 9.352 -4.562 1.00 0.00 H new ATOM 426 N GLY B 8 -6.270 7.201 -6.582 1.00 0.00 N ATOM 427 CA GLY B 8 -7.515 6.826 -7.272 1.00 0.00 C ATOM 428 C GLY B 8 -7.324 6.485 -8.757 1.00 0.00 C ATOM 429 O GLY B 8 -6.423 5.729 -9.123 1.00 0.00 O ATOM 0 H GLY B 8 -6.091 6.647 -5.744 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.955 5.967 -6.766 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -8.228 7.646 -7.186 1.00 0.00 H new ATOM 433 N SER B 9 -8.152 7.072 -9.627 1.00 0.00 N ATOM 434 CA SER B 9 -8.072 6.877 -11.085 1.00 0.00 C ATOM 435 C SER B 9 -6.724 7.329 -11.675 1.00 0.00 C ATOM 436 O SER B 9 -6.179 6.657 -12.553 1.00 0.00 O ATOM 437 CB SER B 9 -9.229 7.628 -11.757 1.00 0.00 C ATOM 438 OG SER B 9 -9.339 7.268 -13.125 1.00 0.00 O ATOM 0 H SER B 9 -8.903 7.701 -9.341 1.00 0.00 H new ATOM 0 HA SER B 9 -8.151 5.808 -11.282 1.00 0.00 H new ATOM 0 HB2 SER B 9 -10.162 7.403 -11.241 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.069 8.703 -11.671 1.00 0.00 H new ATOM 0 HG SER B 9 -10.084 7.757 -13.533 1.00 0.00 H new ATOM 444 N HIS B 10 -6.118 8.400 -11.142 1.00 0.00 N ATOM 445 CA HIS B 10 -4.815 8.907 -11.603 1.00 0.00 C ATOM 446 C HIS B 10 -3.677 7.905 -11.372 1.00 0.00 C ATOM 447 O HIS B 10 -2.769 7.815 -12.194 1.00 0.00 O ATOM 448 CB HIS B 10 -4.497 10.242 -10.908 1.00 0.00 C ATOM 449 CG HIS B 10 -5.525 11.326 -11.138 1.00 0.00 C ATOM 450 ND1 HIS B 10 -6.068 12.150 -10.146 1.00 0.00 N ATOM 451 CD2 HIS B 10 -6.083 11.661 -12.338 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.940 12.960 -10.771 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.969 12.687 -12.087 1.00 0.00 N ATOM 0 H HIS B 10 -6.519 8.942 -10.376 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.890 9.060 -12.680 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.405 10.067 -9.836 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.528 10.598 -11.257 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.872 11.210 -13.297 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -7.533 13.721 -10.285 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -7.548 13.159 -12.782 1.00 0.00 H new ATOM 461 N LEU B 11 -3.746 7.111 -10.299 1.00 0.00 N ATOM 462 CA LEU B 11 -2.791 6.037 -10.004 1.00 0.00 C ATOM 463 C LEU B 11 -2.913 4.868 -10.998 1.00 0.00 C ATOM 464 O LEU B 11 -1.901 4.355 -11.477 1.00 0.00 O ATOM 465 CB LEU B 11 -3.028 5.606 -8.545 1.00 0.00 C ATOM 466 CG LEU B 11 -2.110 4.511 -7.985 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.627 4.883 -8.033 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.512 4.267 -6.528 1.00 0.00 C ATOM 0 H LEU B 11 -4.481 7.198 -9.597 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.767 6.393 -10.121 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.930 6.487 -7.911 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.059 5.262 -8.456 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.231 3.622 -8.604 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.034 4.066 -7.622 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.330 5.063 -9.066 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.459 5.785 -7.445 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.876 3.492 -6.100 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.393 5.189 -5.959 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.553 3.946 -6.487 1.00 0.00 H new ATOM 480 N VAL B 12 -4.146 4.493 -11.357 1.00 0.00 N ATOM 481 CA VAL B 12 -4.433 3.447 -12.356 1.00 0.00 C ATOM 482 C VAL B 12 -3.995 3.884 -13.759 1.00 0.00 C ATOM 483 O VAL B 12 -3.389 3.101 -14.487 1.00 0.00 O ATOM 484 CB VAL B 12 -5.927 3.057 -12.331 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.259 1.964 -13.356 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.334 2.525 -10.950 1.00 0.00 C ATOM 0 H VAL B 12 -4.987 4.911 -10.959 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.852 2.563 -12.092 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.475 3.967 -12.574 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.321 1.724 -13.301 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -6.019 2.320 -14.358 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.673 1.071 -13.138 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.391 2.258 -10.960 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.739 1.644 -10.710 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.162 3.295 -10.198 1.00 0.00 H new ATOM 496 N GLU B 13 -4.225 5.145 -14.132 1.00 0.00 N ATOM 497 CA GLU B 13 -3.734 5.710 -15.396 1.00 0.00 C ATOM 498 C GLU B 13 -2.202 5.810 -15.429 1.00 0.00 C ATOM 499 O GLU B 13 -1.587 5.419 -16.419 1.00 0.00 O ATOM 500 CB GLU B 13 -4.352 7.095 -15.645 1.00 0.00 C ATOM 501 CG GLU B 13 -5.843 7.028 -15.998 1.00 0.00 C ATOM 502 CD GLU B 13 -6.405 8.426 -16.328 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.372 9.331 -15.458 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.885 8.635 -17.471 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.758 5.806 -13.567 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.040 5.028 -16.189 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -4.222 7.711 -14.755 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.814 7.587 -16.455 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.987 6.365 -16.851 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.397 6.599 -15.163 1.00 0.00 H new ATOM 511 N ALA B 14 -1.561 6.274 -14.352 1.00 0.00 N ATOM 512 CA ALA B 14 -0.112 6.464 -14.315 1.00 0.00 C ATOM 513 C ALA B 14 0.679 5.149 -14.412 1.00 0.00 C ATOM 514 O ALA B 14 1.714 5.119 -15.080 1.00 0.00 O ATOM 515 CB ALA B 14 0.249 7.234 -13.044 1.00 0.00 C ATOM 0 H ALA B 14 -2.033 6.527 -13.484 1.00 0.00 H new ATOM 0 HA ALA B 14 0.174 7.036 -15.197 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.328 7.383 -13.003 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.251 8.202 -13.051 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.072 6.666 -12.171 1.00 0.00 H new ATOM 521 N LEU B 15 0.192 4.048 -13.818 1.00 0.00 N ATOM 522 CA LEU B 15 0.877 2.750 -13.914 1.00 0.00 C ATOM 523 C LEU B 15 0.694 2.118 -15.301 1.00 0.00 C ATOM 524 O LEU B 15 1.605 1.479 -15.824 1.00 0.00 O ATOM 525 CB LEU B 15 0.502 1.822 -12.745 1.00 0.00 C ATOM 526 CG LEU B 15 -0.910 1.200 -12.760 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.991 -0.096 -13.575 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.349 0.849 -11.340 1.00 0.00 C ATOM 0 H LEU B 15 -0.668 4.030 -13.270 1.00 0.00 H new ATOM 0 HA LEU B 15 1.949 2.921 -13.812 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.228 1.010 -12.713 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.613 2.385 -11.818 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.553 1.952 -13.217 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.010 -0.482 -13.545 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.710 0.106 -14.609 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.311 -0.835 -13.152 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.347 0.411 -11.365 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.649 0.133 -10.909 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.365 1.752 -10.730 1.00 0.00 H new ATOM 540 N TYR B 16 -0.458 2.359 -15.930 1.00 0.00 N ATOM 541 CA TYR B 16 -0.743 1.970 -17.309 1.00 0.00 C ATOM 542 C TYR B 16 0.133 2.759 -18.303 1.00 0.00 C ATOM 543 O TYR B 16 0.703 2.174 -19.226 1.00 0.00 O ATOM 544 CB TYR B 16 -2.251 2.165 -17.527 1.00 0.00 C ATOM 545 CG TYR B 16 -2.687 2.375 -18.959 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.914 1.276 -19.807 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.879 3.687 -19.425 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.349 1.490 -21.130 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.310 3.906 -20.748 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.554 2.807 -21.602 1.00 0.00 C ATOM 551 OH TYR B 16 -4.000 3.019 -22.871 1.00 0.00 O ATOM 0 H TYR B 16 -1.237 2.842 -15.482 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.491 0.925 -17.491 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.772 1.292 -17.133 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.576 3.023 -16.939 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.755 0.271 -19.445 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.696 4.526 -18.770 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.526 0.648 -21.783 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.454 4.913 -21.110 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.087 3.982 -23.031 1.00 0.00 H new ATOM 561 N LEU B 17 0.324 4.063 -18.070 1.00 0.00 N ATOM 562 CA LEU B 17 1.152 4.941 -18.903 1.00 0.00 C ATOM 563 C LEU B 17 2.648 4.627 -18.777 1.00 0.00 C ATOM 564 O LEU B 17 3.335 4.506 -19.788 1.00 0.00 O ATOM 565 CB LEU B 17 0.890 6.410 -18.523 1.00 0.00 C ATOM 566 CG LEU B 17 -0.429 6.996 -19.063 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.698 8.351 -18.407 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.386 7.203 -20.579 1.00 0.00 C ATOM 0 H LEU B 17 -0.102 4.547 -17.280 1.00 0.00 H new ATOM 0 HA LEU B 17 0.873 4.767 -19.942 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.890 6.494 -17.436 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.717 7.018 -18.890 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.218 6.282 -18.828 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.631 8.762 -18.791 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.775 8.224 -17.327 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.120 9.034 -18.634 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.336 7.617 -20.917 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.420 7.892 -20.829 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.212 6.247 -21.072 1.00 0.00 H new ATOM 580 N VAL B 18 3.164 4.452 -17.558 1.00 0.00 N ATOM 581 CA VAL B 18 4.599 4.191 -17.331 1.00 0.00 C ATOM 582 C VAL B 18 5.010 2.793 -17.811 1.00 0.00 C ATOM 583 O VAL B 18 6.149 2.587 -18.228 1.00 0.00 O ATOM 584 CB VAL B 18 4.957 4.442 -15.855 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.508 3.321 -14.920 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.454 4.637 -15.643 1.00 0.00 C ATOM 0 H VAL B 18 2.609 4.486 -16.703 1.00 0.00 H new ATOM 0 HA VAL B 18 5.177 4.891 -17.934 1.00 0.00 H new ATOM 0 HB VAL B 18 4.416 5.356 -15.608 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.793 3.565 -13.897 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.425 3.210 -14.978 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.985 2.387 -15.217 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.652 4.810 -14.585 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.987 3.744 -15.970 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.795 5.496 -16.222 1.00 0.00 H new ATOM 596 N CYS B 19 4.069 1.844 -17.809 1.00 0.00 N ATOM 597 CA CYS B 19 4.278 0.492 -18.323 1.00 0.00 C ATOM 598 C CYS B 19 4.129 0.384 -19.852 1.00 0.00 C ATOM 599 O CYS B 19 5.000 -0.187 -20.517 1.00 0.00 O ATOM 600 CB CYS B 19 3.313 -0.433 -17.575 1.00 0.00 C ATOM 601 SG CYS B 19 3.514 -2.207 -17.856 1.00 0.00 S ATOM 0 H CYS B 19 3.129 1.998 -17.445 1.00 0.00 H new ATOM 0 HA CYS B 19 5.311 0.194 -18.142 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.418 -0.243 -16.507 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.295 -0.157 -17.850 1.00 0.00 H new ATOM 606 N GLY B 20 3.049 0.932 -20.418 1.00 0.00 N ATOM 607 CA GLY B 20 2.687 0.752 -21.833 1.00 0.00 C ATOM 608 C GLY B 20 3.138 1.871 -22.781 1.00 0.00 C ATOM 609 O GLY B 20 3.212 1.655 -23.991 1.00 0.00 O ATOM 0 H GLY B 20 2.393 1.520 -19.904 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.113 -0.189 -22.182 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.603 0.656 -21.903 1.00 0.00 H new ATOM 613 N GLU B 21 3.438 3.062 -22.255 1.00 0.00 N ATOM 614 CA GLU B 21 3.646 4.304 -23.026 1.00 0.00 C ATOM 615 C GLU B 21 4.799 5.163 -22.463 1.00 0.00 C ATOM 616 O GLU B 21 4.746 6.394 -22.469 1.00 0.00 O ATOM 617 CB GLU B 21 2.329 5.103 -23.141 1.00 0.00 C ATOM 618 CG GLU B 21 1.239 4.378 -23.944 1.00 0.00 C ATOM 619 CD GLU B 21 0.072 5.324 -24.290 1.00 0.00 C ATOM 620 OE1 GLU B 21 0.215 6.169 -25.208 1.00 0.00 O ATOM 621 OE2 GLU B 21 -1.011 5.213 -23.666 1.00 0.00 O1- ATOM 0 H GLU B 21 3.548 3.199 -21.250 1.00 0.00 H new ATOM 0 HA GLU B 21 3.952 4.016 -24.032 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.952 5.313 -22.140 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.537 6.064 -23.611 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.668 3.976 -24.862 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.865 3.531 -23.369 1.00 0.00 H new ATOM 628 N ARG B 22 5.866 4.508 -21.980 1.00 0.00 N ATOM 629 CA ARG B 22 6.995 5.101 -21.226 1.00 0.00 C ATOM 630 C ARG B 22 7.666 6.335 -21.851 1.00 0.00 C ATOM 631 O ARG B 22 8.181 7.176 -21.114 1.00 0.00 O ATOM 632 CB ARG B 22 8.024 3.992 -20.944 1.00 0.00 C ATOM 633 CG ARG B 22 8.652 3.378 -22.213 1.00 0.00 C ATOM 634 CD ARG B 22 9.487 2.127 -21.911 1.00 0.00 C ATOM 635 NE ARG B 22 8.656 1.044 -21.342 1.00 0.00 N ATOM 636 CZ ARG B 22 8.657 0.604 -20.095 1.00 0.00 C ATOM 637 NH1 ARG B 22 9.513 1.013 -19.204 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 7.775 -0.263 -19.708 1.00 0.00 N ATOM 0 H ARG B 22 5.976 3.502 -22.108 1.00 0.00 H new ATOM 0 HA ARG B 22 6.565 5.500 -20.308 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.819 4.399 -20.319 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.541 3.200 -20.371 1.00 0.00 H new ATOM 0 HG2 ARG B 22 7.861 3.121 -22.918 1.00 0.00 H new ATOM 0 HG3 ARG B 22 9.282 4.123 -22.699 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.965 1.778 -22.826 1.00 0.00 H new ATOM 0 HD3 ARG B 22 10.284 2.381 -21.212 1.00 0.00 H new ATOM 0 HE ARG B 22 8.009 0.585 -21.984 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.222 1.702 -19.456 1.00 0.00 H new ATOM 0 HH12 ARG B 22 9.475 0.645 -18.254 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.077 -0.609 -20.366 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.779 -0.600 -18.745 1.00 0.00 H new ATOM 652 N GLY B 23 7.641 6.460 -23.180 1.00 0.00 N ATOM 653 CA GLY B 23 8.085 7.651 -23.926 1.00 0.00 C ATOM 654 C GLY B 23 7.073 8.175 -24.950 1.00 0.00 C ATOM 655 O GLY B 23 7.431 8.950 -25.837 1.00 0.00 O ATOM 0 H GLY B 23 7.302 5.716 -23.790 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.308 8.447 -23.215 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.015 7.414 -24.442 1.00 0.00 H new HETATM 659 N DHI B 24 5.815 7.739 -24.838 1.00 0.00 N HETATM 660 CA DHI B 24 4.683 8.002 -25.733 1.00 0.00 C HETATM 661 C DHI B 24 4.376 9.497 -25.966 1.00 0.00 C HETATM 662 O DHI B 24 3.691 9.873 -26.919 1.00 0.00 O HETATM 663 CB DHI B 24 4.876 7.182 -27.012 1.00 0.00 C HETATM 664 CG DHI B 24 4.962 5.690 -26.789 1.00 0.00 C HETATM 665 ND1 DHI B 24 3.878 4.807 -26.770 1.00 0.00 N HETATM 666 CD2 DHI B 24 6.113 4.974 -26.610 1.00 0.00 C HETATM 667 CE1 DHI B 24 4.400 3.581 -26.588 1.00 0.00 C HETATM 668 NE2 DHI B 24 5.738 3.654 -26.478 1.00 0.00 N HETATM 0 HE2 DHI B 24 6.368 2.867 -26.323 1.00 0.00 H new HETATM 0 HE1 DHI B 24 3.821 2.659 -26.537 1.00 0.00 H new HETATM 0 HD2 DHI B 24 7.128 5.369 -26.578 1.00 0.00 H new HETATM 0 HD1 DHI B 24 2.891 5.045 -26.873 1.00 0.00 H new HETATM 0 HB3 DHI B 24 4.048 7.389 -27.690 1.00 0.00 H new HETATM 0 HB2 DHI B 24 5.787 7.516 -27.509 1.00 0.00 H new HETATM 0 HA DHI B 24 3.769 7.670 -25.241 1.00 0.00 H new ATOM 676 N PHE B 25 4.881 10.353 -25.074 1.00 0.00 N ATOM 677 CA PHE B 25 4.633 11.801 -25.015 1.00 0.00 C ATOM 678 C PHE B 25 5.396 12.632 -26.055 1.00 0.00 C ATOM 679 O PHE B 25 5.154 13.827 -26.243 1.00 0.00 O ATOM 680 CB PHE B 25 4.954 12.291 -23.594 1.00 0.00 C ATOM 681 CG PHE B 25 4.553 11.313 -22.507 1.00 0.00 C ATOM 682 CD1 PHE B 25 3.202 11.169 -22.151 1.00 0.00 C ATOM 683 CD2 PHE B 25 5.523 10.454 -21.955 1.00 0.00 C ATOM 684 CE1 PHE B 25 2.819 10.164 -21.246 1.00 0.00 C ATOM 685 CE2 PHE B 25 5.140 9.455 -21.044 1.00 0.00 C ATOM 686 CZ PHE B 25 3.787 9.306 -20.694 1.00 0.00 C ATOM 0 H PHE B 25 5.508 10.041 -24.333 1.00 0.00 H new ATOM 0 HA PHE B 25 3.582 11.951 -25.263 1.00 0.00 H new ATOM 0 HB2 PHE B 25 6.024 12.485 -23.519 1.00 0.00 H new ATOM 0 HB3 PHE B 25 4.445 13.240 -23.423 1.00 0.00 H new ATOM 0 HD1 PHE B 25 2.458 11.830 -22.572 1.00 0.00 H new ATOM 0 HD2 PHE B 25 6.561 10.563 -22.232 1.00 0.00 H new ATOM 0 HE1 PHE B 25 1.780 10.051 -20.974 1.00 0.00 H new ATOM 0 HE2 PHE B 25 5.885 8.802 -20.613 1.00 0.00 H new ATOM 0 HZ PHE B 25 3.491 8.532 -20.001 1.00 0.00 H new ATOM 696 N TYR B 26 6.330 11.959 -26.710 1.00 0.00 N ATOM 697 CA TYR B 26 7.347 12.496 -27.624 1.00 0.00 C ATOM 698 C TYR B 26 7.324 11.818 -29.006 1.00 0.00 C ATOM 699 O TYR B 26 6.776 10.724 -29.172 1.00 0.00 O ATOM 700 CB TYR B 26 8.736 12.354 -26.975 1.00 0.00 C ATOM 701 CG TYR B 26 8.793 12.726 -25.503 1.00 0.00 C ATOM 702 CD1 TYR B 26 8.597 14.061 -25.101 1.00 0.00 C ATOM 703 CD2 TYR B 26 8.986 11.721 -24.536 1.00 0.00 C ATOM 704 CE1 TYR B 26 8.587 14.389 -23.731 1.00 0.00 C ATOM 705 CE2 TYR B 26 8.976 12.044 -23.166 1.00 0.00 C ATOM 706 CZ TYR B 26 8.778 13.383 -22.758 1.00 0.00 C ATOM 707 OH TYR B 26 8.761 13.709 -21.436 1.00 0.00 O ATOM 0 H TYR B 26 6.409 10.947 -26.614 1.00 0.00 H new ATOM 0 HA TYR B 26 7.119 13.548 -27.795 1.00 0.00 H new ATOM 0 HB2 TYR B 26 9.070 11.323 -27.088 1.00 0.00 H new ATOM 0 HB3 TYR B 26 9.442 12.980 -27.521 1.00 0.00 H new ATOM 0 HD1 TYR B 26 8.454 14.833 -25.843 1.00 0.00 H new ATOM 0 HD2 TYR B 26 9.142 10.698 -24.847 1.00 0.00 H new ATOM 0 HE1 TYR B 26 8.433 15.413 -23.424 1.00 0.00 H new ATOM 0 HE2 TYR B 26 9.119 11.270 -22.427 1.00 0.00 H new ATOM 0 HH TYR B 26 8.906 12.903 -20.898 1.00 0.00 H new ATOM 717 N THR B 27 7.969 12.451 -29.992 1.00 0.00 N ATOM 718 CA THR B 27 8.123 11.939 -31.368 1.00 0.00 C ATOM 719 C THR B 27 9.607 11.667 -31.665 1.00 0.00 C ATOM 720 O THR B 27 10.386 12.625 -31.737 1.00 0.00 O ATOM 721 CB THR B 27 7.535 12.929 -32.393 1.00 0.00 C ATOM 722 OG1 THR B 27 6.182 13.200 -32.081 1.00 0.00 O ATOM 723 CG2 THR B 27 7.559 12.373 -33.819 1.00 0.00 C ATOM 0 H THR B 27 8.413 13.359 -29.856 1.00 0.00 H new ATOM 0 HA THR B 27 7.571 11.003 -31.453 1.00 0.00 H new ATOM 0 HB THR B 27 8.152 13.826 -32.342 1.00 0.00 H new ATOM 0 HG1 THR B 27 5.815 13.831 -32.735 1.00 0.00 H new ATOM 0 HG21 THR B 27 7.134 13.108 -34.503 1.00 0.00 H new ATOM 0 HG22 THR B 27 8.588 12.159 -34.109 1.00 0.00 H new ATOM 0 HG23 THR B 27 6.972 11.456 -33.862 1.00 0.00 H new ATOM 731 N PRO B 28 10.032 10.398 -31.842 1.00 0.00 N ATOM 732 CA PRO B 28 11.412 10.047 -32.194 1.00 0.00 C ATOM 733 C PRO B 28 11.883 10.638 -33.535 1.00 0.00 C ATOM 734 O PRO B 28 11.084 10.844 -34.455 1.00 0.00 O ATOM 735 CB PRO B 28 11.463 8.514 -32.212 1.00 0.00 C ATOM 736 CG PRO B 28 10.341 8.115 -31.257 1.00 0.00 C ATOM 737 CD PRO B 28 9.287 9.188 -31.518 1.00 0.00 C ATOM 0 HA PRO B 28 12.097 10.475 -31.462 1.00 0.00 H new ATOM 0 HB2 PRO B 28 11.299 8.118 -33.214 1.00 0.00 H new ATOM 0 HB3 PRO B 28 12.430 8.140 -31.876 1.00 0.00 H new ATOM 0 HG2 PRO B 28 9.963 7.115 -31.470 1.00 0.00 H new ATOM 0 HG3 PRO B 28 10.672 8.116 -30.219 1.00 0.00 H new ATOM 0 HD2 PRO B 28 8.630 8.901 -32.339 1.00 0.00 H new ATOM 0 HD3 PRO B 28 8.656 9.339 -30.642 1.00 0.00 H new ATOM 745 N LYS B 29 13.196 10.874 -33.654 1.00 0.00 N ATOM 746 CA LYS B 29 13.883 11.425 -34.837 1.00 0.00 C ATOM 747 C LYS B 29 15.134 10.602 -35.178 1.00 0.00 C ATOM 748 O LYS B 29 15.738 9.977 -34.299 1.00 0.00 O ATOM 749 CB LYS B 29 14.262 12.902 -34.589 1.00 0.00 C ATOM 750 CG LYS B 29 13.079 13.865 -34.370 1.00 0.00 C ATOM 751 CD LYS B 29 12.128 14.029 -35.571 1.00 0.00 C ATOM 752 CE LYS B 29 12.790 14.575 -36.846 1.00 0.00 C ATOM 753 NZ LYS B 29 13.249 15.983 -36.693 1.00 0.00 N1+ ATOM 0 H LYS B 29 13.844 10.677 -32.891 1.00 0.00 H new ATOM 0 HA LYS B 29 13.202 11.372 -35.686 1.00 0.00 H new ATOM 0 HB2 LYS B 29 14.913 12.950 -33.716 1.00 0.00 H new ATOM 0 HB3 LYS B 29 14.844 13.257 -35.440 1.00 0.00 H new ATOM 0 HG2 LYS B 29 12.500 13.514 -33.516 1.00 0.00 H new ATOM 0 HG3 LYS B 29 13.475 14.845 -34.106 1.00 0.00 H new ATOM 0 HD2 LYS B 29 11.680 13.061 -35.797 1.00 0.00 H new ATOM 0 HD3 LYS B 29 11.316 14.697 -35.285 1.00 0.00 H new ATOM 0 HE2 LYS B 29 13.641 13.946 -37.108 1.00 0.00 H new ATOM 0 HE3 LYS B 29 12.082 14.515 -37.673 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 13.688 16.303 -37.580 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 12.435 16.591 -36.470 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 13.945 16.039 -35.922 1.00 0.00 H new ATOM 767 N THR B 30 15.523 10.621 -36.454 1.00 0.00 N ATOM 768 CA THR B 30 16.712 9.947 -37.022 1.00 0.00 C ATOM 769 C THR B 30 17.334 10.757 -38.167 1.00 0.00 C ATOM 770 O THR B 30 18.578 10.896 -38.198 1.00 0.00 O ATOM 771 CB THR B 30 16.369 8.505 -37.431 1.00 0.00 C ATOM 772 OG1 THR B 30 17.553 7.816 -37.772 1.00 0.00 O ATOM 773 CG2 THR B 30 15.373 8.376 -38.589 1.00 0.00 C ATOM 774 OXT THR B 30 16.578 11.332 -38.987 1.00 0.00 O1- ATOM 0 H THR B 30 14.996 11.131 -37.163 1.00 0.00 H new ATOM 0 HA THR B 30 17.477 9.891 -36.248 1.00 0.00 H new ATOM 0 HB THR B 30 15.878 8.070 -36.560 1.00 0.00 H new ATOM 0 HG1 THR B 30 17.333 6.897 -38.031 1.00 0.00 H new ATOM 0 HG21 THR B 30 15.197 7.322 -38.802 1.00 0.00 H new ATOM 0 HG22 THR B 30 14.432 8.853 -38.315 1.00 0.00 H new ATOM 0 HG23 THR B 30 15.781 8.862 -39.476 1.00 0.00 H new TER 782 THR B 30