USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 279 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 34:sc= 0.29 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.227 X(o=-0.23,f=-0.23) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.0269 USER MOD Single : A 18 SER OG : rot 151:sc= -0.201 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= -0.903 (180deg=-1.45) USER MOD Single : A 23 ASN : amide:sc= -0.0639 K(o=-0.064,f=-1) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -1.36 (180deg=-2.17!) USER MOD Single : A 31 GLN : amide:sc= -1.05 K(o=-1,f=-5.3!) USER MOD Single : A 32 LYS NZ :NH3+ -115:sc= -1.08 (180deg=-3.38!) USER MOD Single : A 34 SER OG : rot 180:sc= 0.00653 USER MOD Single : A 35 ASN : amide:sc= -0.513 X(o=-0.51,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.961 -23.612 -8.210 1.00 0.00 N ATOM 2 CA GLY A 1 -7.401 -23.707 -8.062 1.00 0.00 C ATOM 3 C GLY A 1 -8.035 -22.380 -7.693 1.00 0.00 C ATOM 4 O GLY A 1 -8.345 -22.136 -6.527 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.576 -24.544 -8.462 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.733 -22.929 -8.960 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.540 -23.294 -7.314 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.836 -24.067 -8.994 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.636 -24.444 -7.295 1.00 0.00 H new ATOM 8 N SER A 2 -8.226 -21.520 -8.688 1.00 0.00 N ATOM 9 CA SER A 2 -8.822 -20.209 -8.461 1.00 0.00 C ATOM 10 C SER A 2 -9.275 -19.583 -9.777 1.00 0.00 C ATOM 11 O SER A 2 -8.481 -19.417 -10.703 1.00 0.00 O ATOM 12 CB SER A 2 -7.823 -19.286 -7.761 1.00 0.00 C ATOM 13 OG SER A 2 -6.609 -19.205 -8.487 1.00 0.00 O ATOM 0 H SER A 2 -7.977 -21.708 -9.659 1.00 0.00 H new ATOM 0 HA SER A 2 -9.695 -20.339 -7.821 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.255 -18.291 -7.656 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.625 -19.656 -6.755 1.00 0.00 H new ATOM 0 HG SER A 2 -6.797 -19.263 -9.447 1.00 0.00 H new ATOM 19 N SER A 3 -10.556 -19.238 -9.851 1.00 0.00 N ATOM 20 CA SER A 3 -11.117 -18.634 -11.054 1.00 0.00 C ATOM 21 C SER A 3 -11.731 -17.272 -10.742 1.00 0.00 C ATOM 22 O SER A 3 -11.508 -16.299 -11.461 1.00 0.00 O ATOM 23 CB SER A 3 -12.174 -19.554 -11.667 1.00 0.00 C ATOM 24 OG SER A 3 -12.556 -19.105 -12.956 1.00 0.00 O ATOM 0 H SER A 3 -11.225 -19.366 -9.092 1.00 0.00 H new ATOM 0 HA SER A 3 -10.308 -18.493 -11.771 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.783 -20.569 -11.733 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.049 -19.591 -11.018 1.00 0.00 H new ATOM 0 HG SER A 3 -13.231 -19.711 -13.327 1.00 0.00 H new ATOM 30 N GLY A 4 -12.507 -17.213 -9.664 1.00 0.00 N ATOM 31 CA GLY A 4 -13.143 -15.967 -9.275 1.00 0.00 C ATOM 32 C GLY A 4 -14.137 -16.152 -8.146 1.00 0.00 C ATOM 33 O GLY A 4 -14.171 -17.202 -7.506 1.00 0.00 O ATOM 0 H GLY A 4 -12.707 -18.005 -9.053 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.379 -15.253 -8.969 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.653 -15.538 -10.138 1.00 0.00 H new ATOM 37 N SER A 5 -14.947 -15.127 -7.900 1.00 0.00 N ATOM 38 CA SER A 5 -15.943 -15.178 -6.837 1.00 0.00 C ATOM 39 C SER A 5 -15.342 -15.749 -5.556 1.00 0.00 C ATOM 40 O SER A 5 -15.970 -16.551 -4.865 1.00 0.00 O ATOM 41 CB SER A 5 -17.141 -16.024 -7.272 1.00 0.00 C ATOM 42 OG SER A 5 -17.986 -15.300 -8.149 1.00 0.00 O ATOM 0 H SER A 5 -14.933 -14.251 -8.423 1.00 0.00 H new ATOM 0 HA SER A 5 -16.278 -14.160 -6.638 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.790 -16.930 -7.766 1.00 0.00 H new ATOM 0 HB3 SER A 5 -17.706 -16.338 -6.394 1.00 0.00 H new ATOM 0 HG SER A 5 -18.743 -15.864 -8.413 1.00 0.00 H new ATOM 48 N SER A 6 -14.120 -15.328 -5.245 1.00 0.00 N ATOM 49 CA SER A 6 -13.430 -15.800 -4.050 1.00 0.00 C ATOM 50 C SER A 6 -13.295 -14.679 -3.023 1.00 0.00 C ATOM 51 O SER A 6 -13.773 -14.795 -1.896 1.00 0.00 O ATOM 52 CB SER A 6 -12.046 -16.342 -4.414 1.00 0.00 C ATOM 53 OG SER A 6 -11.420 -16.938 -3.291 1.00 0.00 O ATOM 0 H SER A 6 -13.588 -14.661 -5.804 1.00 0.00 H new ATOM 0 HA SER A 6 -14.023 -16.603 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.138 -17.076 -5.215 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.423 -15.532 -4.794 1.00 0.00 H new ATOM 0 HG SER A 6 -10.538 -17.278 -3.550 1.00 0.00 H new ATOM 59 N GLY A 7 -12.640 -13.594 -3.423 1.00 0.00 N ATOM 60 CA GLY A 7 -12.454 -12.467 -2.527 1.00 0.00 C ATOM 61 C GLY A 7 -11.831 -11.272 -3.221 1.00 0.00 C ATOM 62 O GLY A 7 -11.363 -11.377 -4.355 1.00 0.00 O ATOM 0 H GLY A 7 -12.235 -13.475 -4.351 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.417 -12.178 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.821 -12.770 -1.693 1.00 0.00 H new ATOM 66 N HIS A 8 -11.826 -10.131 -2.539 1.00 0.00 N ATOM 67 CA HIS A 8 -11.256 -8.909 -3.097 1.00 0.00 C ATOM 68 C HIS A 8 -10.125 -8.386 -2.217 1.00 0.00 C ATOM 69 O HIS A 8 -10.363 -7.673 -1.241 1.00 0.00 O ATOM 70 CB HIS A 8 -12.338 -7.839 -3.247 1.00 0.00 C ATOM 71 CG HIS A 8 -13.482 -8.262 -4.117 1.00 0.00 C ATOM 72 ND1 HIS A 8 -14.785 -8.323 -3.670 1.00 0.00 N ATOM 73 CD2 HIS A 8 -13.513 -8.645 -5.415 1.00 0.00 C ATOM 74 CE1 HIS A 8 -15.568 -8.727 -4.655 1.00 0.00 C ATOM 75 NE2 HIS A 8 -14.820 -8.928 -5.725 1.00 0.00 N ATOM 0 H HIS A 8 -12.210 -10.027 -1.600 1.00 0.00 H new ATOM 0 HA HIS A 8 -10.849 -9.143 -4.080 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.720 -7.579 -2.260 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -11.890 -6.937 -3.663 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -12.667 -8.715 -6.083 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -16.637 -8.869 -4.595 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -15.159 -9.243 -6.634 1.00 0.00 H new ATOM 83 N LEU A 9 -8.895 -8.744 -2.568 1.00 0.00 N ATOM 84 CA LEU A 9 -7.727 -8.311 -1.809 1.00 0.00 C ATOM 85 C LEU A 9 -6.667 -7.718 -2.733 1.00 0.00 C ATOM 86 O LEU A 9 -6.548 -8.114 -3.893 1.00 0.00 O ATOM 87 CB LEU A 9 -7.137 -9.486 -1.027 1.00 0.00 C ATOM 88 CG LEU A 9 -8.119 -10.275 -0.160 1.00 0.00 C ATOM 89 CD1 LEU A 9 -7.501 -11.592 0.283 1.00 0.00 C ATOM 90 CD2 LEU A 9 -8.546 -9.451 1.046 1.00 0.00 C ATOM 0 H LEU A 9 -8.681 -9.333 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.046 -7.540 -1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.676 -10.173 -1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.341 -9.107 -0.386 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.005 -10.496 -0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.214 -12.140 0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.246 -12.187 -0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.599 -11.394 0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.245 -10.028 1.652 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.670 -9.199 1.643 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.030 -8.535 0.708 1.00 0.00 H new ATOM 102 N TYR A 10 -5.899 -6.769 -2.211 1.00 0.00 N ATOM 103 CA TYR A 10 -4.849 -6.121 -2.988 1.00 0.00 C ATOM 104 C TYR A 10 -3.547 -6.055 -2.197 1.00 0.00 C ATOM 105 O TYR A 10 -3.542 -5.706 -1.016 1.00 0.00 O ATOM 106 CB TYR A 10 -5.284 -4.712 -3.396 1.00 0.00 C ATOM 107 CG TYR A 10 -6.402 -4.693 -4.413 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.732 -4.693 -4.012 1.00 0.00 C ATOM 109 CD2 TYR A 10 -6.128 -4.677 -5.775 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.757 -4.677 -4.938 1.00 0.00 C ATOM 111 CE2 TYR A 10 -7.147 -4.659 -6.708 1.00 0.00 C ATOM 112 CZ TYR A 10 -8.459 -4.659 -6.285 1.00 0.00 C ATOM 113 OH TYR A 10 -9.477 -4.643 -7.211 1.00 0.00 O ATOM 0 H TYR A 10 -5.984 -6.431 -1.252 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.677 -6.715 -3.885 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.604 -4.168 -2.507 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.425 -4.180 -3.804 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.969 -4.706 -2.958 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.101 -4.679 -6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.786 -4.679 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.917 -4.645 -7.763 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.097 -4.630 -8.114 1.00 0.00 H new ATOM 123 N TYR A 11 -2.444 -6.392 -2.856 1.00 0.00 N ATOM 124 CA TYR A 11 -1.135 -6.373 -2.215 1.00 0.00 C ATOM 125 C TYR A 11 -0.496 -4.992 -2.321 1.00 0.00 C ATOM 126 O TYR A 11 -0.718 -4.265 -3.290 1.00 0.00 O ATOM 127 CB TYR A 11 -0.218 -7.422 -2.848 1.00 0.00 C ATOM 128 CG TYR A 11 -0.547 -8.840 -2.439 1.00 0.00 C ATOM 129 CD1 TYR A 11 -1.787 -9.397 -2.728 1.00 0.00 C ATOM 130 CD2 TYR A 11 0.381 -9.621 -1.763 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.092 -10.692 -2.356 1.00 0.00 C ATOM 132 CE2 TYR A 11 0.085 -10.918 -1.388 1.00 0.00 C ATOM 133 CZ TYR A 11 -1.153 -11.448 -1.686 1.00 0.00 C ATOM 134 OH TYR A 11 -1.452 -12.739 -1.313 1.00 0.00 O ATOM 0 H TYR A 11 -2.431 -6.682 -3.834 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.272 -6.610 -1.160 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.283 -7.342 -3.933 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.814 -7.204 -2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.525 -8.808 -3.252 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.350 -9.208 -1.526 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.060 -11.110 -2.589 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.819 -11.513 -0.865 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.682 -13.133 -0.852 1.00 0.00 H new ATOM 144 N CYS A 12 0.301 -4.637 -1.319 1.00 0.00 N ATOM 145 CA CYS A 12 0.974 -3.344 -1.297 1.00 0.00 C ATOM 146 C CYS A 12 2.018 -3.256 -2.406 1.00 0.00 C ATOM 147 O CYS A 12 2.469 -4.274 -2.931 1.00 0.00 O ATOM 148 CB CYS A 12 1.637 -3.113 0.062 1.00 0.00 C ATOM 149 SG CYS A 12 2.549 -1.541 0.188 1.00 0.00 S ATOM 0 H CYS A 12 0.497 -5.227 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 12 0.225 -2.570 -1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.871 -3.139 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.323 -3.936 0.264 1.00 0.00 H new ATOM 154 N SER A 13 2.399 -2.031 -2.757 1.00 0.00 N ATOM 155 CA SER A 13 3.387 -1.809 -3.806 1.00 0.00 C ATOM 156 C SER A 13 4.793 -2.125 -3.304 1.00 0.00 C ATOM 157 O SER A 13 5.433 -3.065 -3.773 1.00 0.00 O ATOM 158 CB SER A 13 3.322 -0.362 -4.299 1.00 0.00 C ATOM 159 OG SER A 13 2.102 -0.106 -4.971 1.00 0.00 O ATOM 0 H SER A 13 2.038 -1.178 -2.330 1.00 0.00 H new ATOM 0 HA SER A 13 3.157 -2.478 -4.635 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.425 0.318 -3.454 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.158 -0.165 -4.970 1.00 0.00 H new ATOM 0 HG SER A 13 2.085 0.826 -5.274 1.00 0.00 H new ATOM 165 N GLN A 14 5.264 -1.332 -2.347 1.00 0.00 N ATOM 166 CA GLN A 14 6.594 -1.527 -1.781 1.00 0.00 C ATOM 167 C GLN A 14 6.743 -2.933 -1.210 1.00 0.00 C ATOM 168 O GLN A 14 7.611 -3.697 -1.632 1.00 0.00 O ATOM 169 CB GLN A 14 6.863 -0.490 -0.689 1.00 0.00 C ATOM 170 CG GLN A 14 8.331 -0.119 -0.551 1.00 0.00 C ATOM 171 CD GLN A 14 8.874 0.581 -1.780 1.00 0.00 C ATOM 172 OE1 GLN A 14 9.826 0.113 -2.406 1.00 0.00 O ATOM 173 NE2 GLN A 14 8.271 1.710 -2.134 1.00 0.00 N ATOM 0 H GLN A 14 4.745 -0.550 -1.948 1.00 0.00 H new ATOM 0 HA GLN A 14 7.323 -1.401 -2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.288 0.410 -0.905 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.503 -0.877 0.264 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.458 0.528 0.317 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.914 -1.021 -0.364 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.486 2.062 -1.587 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.593 2.225 -2.953 1.00 0.00 H new ATOM 182 N CYS A 15 5.890 -3.269 -0.249 1.00 0.00 N ATOM 183 CA CYS A 15 5.926 -4.584 0.381 1.00 0.00 C ATOM 184 C CYS A 15 4.814 -5.478 -0.161 1.00 0.00 C ATOM 185 O CYS A 15 4.007 -5.051 -0.987 1.00 0.00 O ATOM 186 CB CYS A 15 5.792 -4.449 1.899 1.00 0.00 C ATOM 187 SG CYS A 15 4.139 -3.921 2.456 1.00 0.00 S ATOM 0 H CYS A 15 5.165 -2.649 0.111 1.00 0.00 H new ATOM 0 HA CYS A 15 6.886 -5.045 0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.030 -5.407 2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.530 -3.731 2.256 1.00 0.00 H new ATOM 192 N HIS A 16 4.779 -6.720 0.310 1.00 0.00 N ATOM 193 CA HIS A 16 3.766 -7.675 -0.127 1.00 0.00 C ATOM 194 C HIS A 16 2.672 -7.826 0.926 1.00 0.00 C ATOM 195 O HIS A 16 2.283 -8.941 1.275 1.00 0.00 O ATOM 196 CB HIS A 16 4.405 -9.034 -0.414 1.00 0.00 C ATOM 197 CG HIS A 16 4.867 -9.192 -1.830 1.00 0.00 C ATOM 198 ND1 HIS A 16 4.472 -10.237 -2.638 1.00 0.00 N ATOM 199 CD2 HIS A 16 5.693 -8.428 -2.582 1.00 0.00 C ATOM 200 CE1 HIS A 16 5.038 -10.111 -3.825 1.00 0.00 C ATOM 201 NE2 HIS A 16 5.783 -9.020 -3.818 1.00 0.00 N ATOM 0 H HIS A 16 5.440 -7.089 0.994 1.00 0.00 H new ATOM 0 HA HIS A 16 3.314 -7.294 -1.043 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.254 -9.175 0.254 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.685 -9.820 -0.186 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.189 -7.521 -2.268 1.00 0.00 H new ATOM 0 HE1 HIS A 16 4.913 -10.785 -4.659 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.335 -8.674 -4.603 1.00 0.00 H new ATOM 209 N TYR A 17 2.182 -6.698 1.428 1.00 0.00 N ATOM 210 CA TYR A 17 1.135 -6.706 2.444 1.00 0.00 C ATOM 211 C TYR A 17 -0.241 -6.537 1.808 1.00 0.00 C ATOM 212 O TYR A 17 -0.585 -5.460 1.321 1.00 0.00 O ATOM 213 CB TYR A 17 1.378 -5.593 3.464 1.00 0.00 C ATOM 214 CG TYR A 17 0.154 -5.240 4.278 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.350 -6.120 5.228 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.499 -4.027 4.098 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.469 -5.803 5.974 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.618 -3.701 4.840 1.00 0.00 C ATOM 219 CZ TYR A 17 -2.099 -4.592 5.777 1.00 0.00 C ATOM 220 OH TYR A 17 -3.213 -4.271 6.517 1.00 0.00 O ATOM 0 H TYR A 17 2.492 -5.767 1.149 1.00 0.00 H new ATOM 0 HA TYR A 17 1.164 -7.669 2.953 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.177 -5.899 4.139 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.726 -4.702 2.941 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.142 -7.069 5.386 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.125 -3.327 3.365 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.848 -6.500 6.707 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.114 -2.754 4.687 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.534 -3.383 6.256 1.00 0.00 H new ATOM 230 N SER A 18 -1.026 -7.610 1.818 1.00 0.00 N ATOM 231 CA SER A 18 -2.364 -7.584 1.240 1.00 0.00 C ATOM 232 C SER A 18 -3.423 -7.434 2.329 1.00 0.00 C ATOM 233 O SER A 18 -3.393 -8.136 3.340 1.00 0.00 O ATOM 234 CB SER A 18 -2.621 -8.859 0.436 1.00 0.00 C ATOM 235 OG SER A 18 -3.951 -8.896 -0.052 1.00 0.00 O ATOM 0 H SER A 18 -0.758 -8.508 2.220 1.00 0.00 H new ATOM 0 HA SER A 18 -2.428 -6.724 0.573 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.923 -8.913 -0.399 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.436 -9.731 1.063 1.00 0.00 H new ATOM 0 HG SER A 18 -3.978 -9.406 -0.888 1.00 0.00 H new ATOM 241 N SER A 19 -4.357 -6.513 2.114 1.00 0.00 N ATOM 242 CA SER A 19 -5.424 -6.267 3.078 1.00 0.00 C ATOM 243 C SER A 19 -6.746 -5.995 2.367 1.00 0.00 C ATOM 244 O SER A 19 -6.806 -5.959 1.137 1.00 0.00 O ATOM 245 CB SER A 19 -5.063 -5.085 3.979 1.00 0.00 C ATOM 246 OG SER A 19 -4.936 -3.890 3.227 1.00 0.00 O ATOM 0 H SER A 19 -4.397 -5.925 1.281 1.00 0.00 H new ATOM 0 HA SER A 19 -5.539 -7.160 3.692 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.831 -4.958 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.128 -5.292 4.499 1.00 0.00 H new ATOM 0 HG SER A 19 -4.706 -3.149 3.826 1.00 0.00 H new ATOM 252 N ILE A 20 -7.803 -5.804 3.149 1.00 0.00 N ATOM 253 CA ILE A 20 -9.124 -5.533 2.596 1.00 0.00 C ATOM 254 C ILE A 20 -9.373 -4.034 2.475 1.00 0.00 C ATOM 255 O ILE A 20 -8.902 -3.246 3.297 1.00 0.00 O ATOM 256 CB ILE A 20 -10.235 -6.159 3.459 1.00 0.00 C ATOM 257 CG1 ILE A 20 -10.011 -7.666 3.603 1.00 0.00 C ATOM 258 CG2 ILE A 20 -11.600 -5.876 2.852 1.00 0.00 C ATOM 259 CD1 ILE A 20 -10.741 -8.276 4.779 1.00 0.00 C ATOM 0 H ILE A 20 -7.770 -5.832 4.168 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.149 -5.984 1.604 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.201 -5.709 4.451 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.334 -8.162 2.688 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.943 -7.858 3.709 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -12.375 -6.325 3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.758 -4.799 2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -11.648 -6.301 1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.536 -9.346 4.819 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.400 -7.807 5.702 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.813 -8.116 4.665 1.00 0.00 H new ATOM 271 N THR A 21 -10.119 -3.644 1.446 1.00 0.00 N ATOM 272 CA THR A 21 -10.432 -2.239 1.217 1.00 0.00 C ATOM 273 C THR A 21 -9.217 -1.484 0.688 1.00 0.00 C ATOM 274 O THR A 21 -8.811 -0.468 1.252 1.00 0.00 O ATOM 275 CB THR A 21 -10.925 -1.557 2.507 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.847 -2.412 3.192 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.595 -0.227 2.193 1.00 0.00 C ATOM 0 H THR A 21 -10.518 -4.282 0.758 1.00 0.00 H new ATOM 0 HA THR A 21 -11.227 -2.209 0.472 1.00 0.00 H new ATOM 0 HB THR A 21 -10.062 -1.369 3.146 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.154 -1.972 4.012 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.935 0.237 3.119 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.882 0.432 1.698 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.449 -0.396 1.537 1.00 0.00 H new ATOM 285 N LYS A 22 -8.642 -1.987 -0.399 1.00 0.00 N ATOM 286 CA LYS A 22 -7.475 -1.359 -1.007 1.00 0.00 C ATOM 287 C LYS A 22 -7.590 0.162 -0.963 1.00 0.00 C ATOM 288 O LYS A 22 -6.584 0.868 -0.904 1.00 0.00 O ATOM 289 CB LYS A 22 -7.314 -1.827 -2.455 1.00 0.00 C ATOM 290 CG LYS A 22 -8.465 -1.418 -3.357 1.00 0.00 C ATOM 291 CD LYS A 22 -8.041 -1.373 -4.816 1.00 0.00 C ATOM 292 CE LYS A 22 -7.517 0.002 -5.201 1.00 0.00 C ATOM 293 NZ LYS A 22 -6.232 0.318 -4.517 1.00 0.00 N ATOM 0 H LYS A 22 -8.965 -2.828 -0.877 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.595 -1.656 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.386 -1.422 -2.858 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.220 -2.913 -2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.289 -2.121 -3.238 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.835 -0.439 -3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.269 -2.121 -4.995 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.889 -1.632 -5.451 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.374 0.047 -6.281 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.260 0.758 -4.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.797 1.151 -4.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.413 0.517 -3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.587 -0.494 -4.598 1.00 0.00 H new ATOM 307 N ASN A 23 -8.822 0.658 -0.990 1.00 0.00 N ATOM 308 CA ASN A 23 -9.068 2.095 -0.953 1.00 0.00 C ATOM 309 C ASN A 23 -8.223 2.764 0.127 1.00 0.00 C ATOM 310 O ASN A 23 -7.596 3.797 -0.112 1.00 0.00 O ATOM 311 CB ASN A 23 -10.551 2.373 -0.699 1.00 0.00 C ATOM 312 CG ASN A 23 -10.982 3.731 -1.220 1.00 0.00 C ATOM 313 OD1 ASN A 23 -10.524 4.179 -2.272 1.00 0.00 O ATOM 314 ND2 ASN A 23 -11.867 4.393 -0.484 1.00 0.00 N ATOM 0 H ASN A 23 -9.666 0.087 -1.037 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.787 2.511 -1.920 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.150 1.597 -1.176 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.750 2.317 0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.194 5.311 -0.784 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.220 3.983 0.381 1.00 0.00 H new ATOM 321 N CYS A 24 -8.209 2.168 1.314 1.00 0.00 N ATOM 322 CA CYS A 24 -7.440 2.705 2.431 1.00 0.00 C ATOM 323 C CYS A 24 -5.964 2.345 2.299 1.00 0.00 C ATOM 324 O CYS A 24 -5.087 3.160 2.584 1.00 0.00 O ATOM 325 CB CYS A 24 -7.990 2.177 3.756 1.00 0.00 C ATOM 326 SG CYS A 24 -7.150 2.832 5.218 1.00 0.00 S ATOM 0 H CYS A 24 -8.722 1.312 1.528 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.532 3.791 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.050 2.421 3.820 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.912 1.090 3.762 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.687 2.328 6.289 1.00 0.00 H new ATOM 332 N LEU A 25 -5.697 1.117 1.866 1.00 0.00 N ATOM 333 CA LEU A 25 -4.327 0.647 1.697 1.00 0.00 C ATOM 334 C LEU A 25 -3.415 1.780 1.237 1.00 0.00 C ATOM 335 O LEU A 25 -2.282 1.908 1.702 1.00 0.00 O ATOM 336 CB LEU A 25 -4.281 -0.501 0.687 1.00 0.00 C ATOM 337 CG LEU A 25 -2.890 -1.015 0.317 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.298 -1.825 1.460 1.00 0.00 C ATOM 339 CD2 LEU A 25 -2.950 -1.849 -0.955 1.00 0.00 C ATOM 0 H LEU A 25 -6.411 0.430 1.626 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.971 0.288 2.663 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.859 -1.334 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.781 -0.176 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.244 -0.156 0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.308 -2.182 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.218 -1.197 2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.943 -2.677 1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.951 -2.207 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.612 -2.701 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.330 -1.238 -1.773 1.00 0.00 H new ATOM 351 N LYS A 26 -3.917 2.602 0.322 1.00 0.00 N ATOM 352 CA LYS A 26 -3.150 3.728 -0.200 1.00 0.00 C ATOM 353 C LYS A 26 -2.349 4.401 0.910 1.00 0.00 C ATOM 354 O LYS A 26 -1.133 4.561 0.801 1.00 0.00 O ATOM 355 CB LYS A 26 -4.084 4.746 -0.859 1.00 0.00 C ATOM 356 CG LYS A 26 -3.377 5.688 -1.817 1.00 0.00 C ATOM 357 CD LYS A 26 -2.835 6.912 -1.098 1.00 0.00 C ATOM 358 CE LYS A 26 -3.884 8.009 -0.999 1.00 0.00 C ATOM 359 NZ LYS A 26 -5.002 7.627 -0.093 1.00 0.00 N ATOM 0 H LYS A 26 -4.852 2.510 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.454 3.347 -0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.867 4.213 -1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.575 5.332 -0.082 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.559 5.162 -2.308 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.070 6.001 -2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.505 6.631 -0.098 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.961 7.290 -1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.418 8.925 -0.635 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.279 8.225 -1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.546 8.475 0.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.625 6.949 -0.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.617 7.189 0.768 1.00 0.00 H new ATOM 373 N ARG A 27 -3.038 4.791 1.978 1.00 0.00 N ATOM 374 CA ARG A 27 -2.390 5.447 3.107 1.00 0.00 C ATOM 375 C ARG A 27 -1.147 4.675 3.544 1.00 0.00 C ATOM 376 O ARG A 27 -0.034 5.200 3.510 1.00 0.00 O ATOM 377 CB ARG A 27 -3.364 5.571 4.280 1.00 0.00 C ATOM 378 CG ARG A 27 -2.994 6.666 5.266 1.00 0.00 C ATOM 379 CD ARG A 27 -3.225 8.049 4.676 1.00 0.00 C ATOM 380 NE ARG A 27 -2.869 9.111 5.613 1.00 0.00 N ATOM 381 CZ ARG A 27 -2.803 10.394 5.278 1.00 0.00 C ATOM 382 NH1 ARG A 27 -3.068 10.773 4.036 1.00 0.00 N ATOM 383 NH2 ARG A 27 -2.471 11.302 6.187 1.00 0.00 N ATOM 0 H ARG A 27 -4.044 4.664 2.085 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.085 6.444 2.789 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.364 5.766 3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.407 4.618 4.808 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.585 6.554 6.175 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.947 6.561 5.552 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.636 8.157 3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.273 8.152 4.393 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.660 8.853 6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.324 10.078 3.334 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.016 11.759 3.782 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.266 11.014 7.144 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.421 12.287 5.929 1.00 0.00 H new ATOM 397 N HIS A 28 -1.346 3.427 3.954 1.00 0.00 N ATOM 398 CA HIS A 28 -0.242 2.583 4.397 1.00 0.00 C ATOM 399 C HIS A 28 0.993 2.805 3.530 1.00 0.00 C ATOM 400 O HIS A 28 2.090 3.034 4.041 1.00 0.00 O ATOM 401 CB HIS A 28 -0.650 1.110 4.357 1.00 0.00 C ATOM 402 CG HIS A 28 0.503 0.174 4.164 1.00 0.00 C ATOM 403 ND1 HIS A 28 0.911 -0.726 5.126 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.337 0.001 3.112 1.00 0.00 C ATOM 405 CE1 HIS A 28 1.946 -1.412 4.674 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.224 -0.990 3.453 1.00 0.00 N ATOM 0 H HIS A 28 -2.261 2.978 3.989 1.00 0.00 H new ATOM 0 HA HIS A 28 0.003 2.856 5.423 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.161 0.858 5.286 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.367 0.962 3.549 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.481 -0.844 6.043 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.310 0.542 2.178 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.475 -2.186 5.211 1.00 0.00 H new ATOM 414 N VAL A 29 0.808 2.735 2.216 1.00 0.00 N ATOM 415 CA VAL A 29 1.908 2.928 1.277 1.00 0.00 C ATOM 416 C VAL A 29 2.674 4.210 1.585 1.00 0.00 C ATOM 417 O VAL A 29 3.902 4.206 1.669 1.00 0.00 O ATOM 418 CB VAL A 29 1.402 2.982 -0.176 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.562 3.185 -1.139 1.00 0.00 C ATOM 420 CG2 VAL A 29 0.630 1.717 -0.519 1.00 0.00 C ATOM 0 H VAL A 29 -0.093 2.546 1.777 1.00 0.00 H new ATOM 0 HA VAL A 29 2.575 2.073 1.390 1.00 0.00 H new ATOM 0 HB VAL A 29 0.726 3.831 -0.275 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.185 3.221 -2.161 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.068 4.122 -0.906 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.265 2.358 -1.041 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.280 1.773 -1.550 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.281 0.851 -0.403 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.225 1.620 0.150 1.00 0.00 H new ATOM 430 N ILE A 30 1.940 5.305 1.753 1.00 0.00 N ATOM 431 CA ILE A 30 2.551 6.594 2.053 1.00 0.00 C ATOM 432 C ILE A 30 3.205 6.585 3.430 1.00 0.00 C ATOM 433 O ILE A 30 4.346 7.020 3.589 1.00 0.00 O ATOM 434 CB ILE A 30 1.516 7.734 1.996 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.781 7.718 0.655 1.00 0.00 C ATOM 436 CG2 ILE A 30 2.196 9.077 2.219 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.558 8.421 0.691 1.00 0.00 C ATOM 0 H ILE A 30 0.922 5.325 1.687 1.00 0.00 H new ATOM 0 HA ILE A 30 3.313 6.767 1.293 1.00 0.00 H new ATOM 0 HB ILE A 30 0.785 7.583 2.790 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.410 8.190 -0.100 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.631 6.684 0.344 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.452 9.873 2.176 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.678 9.083 3.197 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.945 9.238 1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.022 8.370 -0.294 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.204 7.936 1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.414 9.465 0.971 1.00 0.00 H new ATOM 449 N GLN A 31 2.476 6.085 4.423 1.00 0.00 N ATOM 450 CA GLN A 31 2.987 6.018 5.787 1.00 0.00 C ATOM 451 C GLN A 31 4.141 5.026 5.887 1.00 0.00 C ATOM 452 O GLN A 31 5.294 5.415 6.077 1.00 0.00 O ATOM 453 CB GLN A 31 1.870 5.619 6.753 1.00 0.00 C ATOM 454 CG GLN A 31 1.047 6.796 7.250 1.00 0.00 C ATOM 455 CD GLN A 31 -0.134 6.366 8.097 1.00 0.00 C ATOM 456 OE1 GLN A 31 -1.288 6.493 7.684 1.00 0.00 O ATOM 457 NE2 GLN A 31 0.147 5.853 9.289 1.00 0.00 N ATOM 0 H GLN A 31 1.530 5.721 4.308 1.00 0.00 H new ATOM 0 HA GLN A 31 3.357 7.006 6.059 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.209 4.908 6.257 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.307 5.105 7.609 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.685 7.460 7.833 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.687 7.369 6.396 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.117 5.766 9.591 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.608 5.546 9.903 1.00 0.00 H new ATOM 466 N LYS A 32 3.824 3.742 5.760 1.00 0.00 N ATOM 467 CA LYS A 32 4.834 2.692 5.835 1.00 0.00 C ATOM 468 C LYS A 32 5.981 2.971 4.870 1.00 0.00 C ATOM 469 O LYS A 32 7.141 2.683 5.168 1.00 0.00 O ATOM 470 CB LYS A 32 4.209 1.331 5.522 1.00 0.00 C ATOM 471 CG LYS A 32 3.561 0.668 6.725 1.00 0.00 C ATOM 472 CD LYS A 32 4.600 0.172 7.716 1.00 0.00 C ATOM 473 CE LYS A 32 5.311 -1.070 7.203 1.00 0.00 C ATOM 474 NZ LYS A 32 6.467 -0.727 6.328 1.00 0.00 N ATOM 0 H LYS A 32 2.875 3.403 5.604 1.00 0.00 H new ATOM 0 HA LYS A 32 5.232 2.677 6.850 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.461 1.456 4.739 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.979 0.670 5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.896 1.377 7.218 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.945 -0.168 6.393 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.330 0.959 7.904 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.119 -0.050 8.669 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.659 -1.664 8.048 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.606 -1.688 6.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.282 -1.062 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.600 0.304 6.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.327 -1.183 6.694 1.00 0.00 H new ATOM 488 N HIS A 33 5.651 3.534 3.712 1.00 0.00 N ATOM 489 CA HIS A 33 6.655 3.854 2.703 1.00 0.00 C ATOM 490 C HIS A 33 6.516 5.299 2.237 1.00 0.00 C ATOM 491 O HIS A 33 5.825 5.582 1.258 1.00 0.00 O ATOM 492 CB HIS A 33 6.529 2.906 1.510 1.00 0.00 C ATOM 493 CG HIS A 33 6.268 1.484 1.899 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.195 0.700 2.553 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.174 0.705 1.725 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.683 -0.500 2.763 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.458 -0.523 2.270 1.00 0.00 N ATOM 0 H HIS A 33 4.696 3.778 3.449 1.00 0.00 H new ATOM 0 HA HIS A 33 7.640 3.730 3.154 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.721 3.252 0.866 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.446 2.951 0.923 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.130 0.999 2.831 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.250 0.995 1.247 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.182 -1.322 3.254 1.00 0.00 H new ATOM 505 N SER A 34 7.176 6.211 2.944 1.00 0.00 N ATOM 506 CA SER A 34 7.121 7.628 2.605 1.00 0.00 C ATOM 507 C SER A 34 7.079 7.824 1.093 1.00 0.00 C ATOM 508 O SER A 34 7.893 7.263 0.361 1.00 0.00 O ATOM 509 CB SER A 34 8.329 8.361 3.192 1.00 0.00 C ATOM 510 OG SER A 34 8.483 8.069 4.570 1.00 0.00 O ATOM 0 H SER A 34 7.755 5.994 3.755 1.00 0.00 H new ATOM 0 HA SER A 34 6.209 8.044 3.033 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.231 8.072 2.653 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.207 9.436 3.056 1.00 0.00 H new ATOM 0 HG SER A 34 9.263 8.548 4.921 1.00 0.00 H new ATOM 516 N ASN A 35 6.123 8.624 0.632 1.00 0.00 N ATOM 517 CA ASN A 35 5.973 8.894 -0.793 1.00 0.00 C ATOM 518 C ASN A 35 6.409 10.318 -1.126 1.00 0.00 C ATOM 519 O ASN A 35 5.588 11.234 -1.172 1.00 0.00 O ATOM 520 CB ASN A 35 4.521 8.680 -1.224 1.00 0.00 C ATOM 521 CG ASN A 35 4.197 9.374 -2.532 1.00 0.00 C ATOM 522 OD1 ASN A 35 4.937 9.257 -3.510 1.00 0.00 O ATOM 523 ND2 ASN A 35 3.087 10.103 -2.557 1.00 0.00 N ATOM 0 H ASN A 35 5.441 9.097 1.225 1.00 0.00 H new ATOM 0 HA ASN A 35 6.613 8.200 -1.338 1.00 0.00 H new ATOM 0 HB2 ASN A 35 4.329 7.612 -1.326 1.00 0.00 H new ATOM 0 HB3 ASN A 35 3.855 9.051 -0.445 1.00 0.00 H new ATOM 0 HD21 ASN A 35 2.818 10.594 -3.410 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.503 10.172 -1.723 1.00 0.00 H new ATOM 530 N ILE A 36 7.706 10.495 -1.357 1.00 0.00 N ATOM 531 CA ILE A 36 8.250 11.806 -1.687 1.00 0.00 C ATOM 532 C ILE A 36 9.000 11.771 -3.015 1.00 0.00 C ATOM 533 O ILE A 36 10.231 11.766 -3.045 1.00 0.00 O ATOM 534 CB ILE A 36 9.201 12.314 -0.587 1.00 0.00 C ATOM 535 CG1 ILE A 36 10.153 11.199 -0.151 1.00 0.00 C ATOM 536 CG2 ILE A 36 8.406 12.834 0.601 1.00 0.00 C ATOM 537 CD1 ILE A 36 11.436 11.708 0.468 1.00 0.00 C ATOM 0 H ILE A 36 8.399 9.747 -1.322 1.00 0.00 H new ATOM 0 HA ILE A 36 7.404 12.488 -1.768 1.00 0.00 H new ATOM 0 HB ILE A 36 9.794 13.135 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 36 9.643 10.557 0.567 1.00 0.00 H new ATOM 0 HG13 ILE A 36 10.396 10.581 -1.015 1.00 0.00 H new ATOM 0 HG21 ILE A 36 9.092 13.189 1.370 1.00 0.00 H new ATOM 0 HG22 ILE A 36 7.765 13.655 0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 36 7.791 12.031 1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 36 12.063 10.863 0.753 1.00 0.00 H new ATOM 0 HD12 ILE A 36 11.968 12.327 -0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 36 11.203 12.302 1.352 1.00 0.00 H new ATOM 549 N LEU A 37 8.250 11.749 -4.111 1.00 0.00 N ATOM 550 CA LEU A 37 8.842 11.718 -5.443 1.00 0.00 C ATOM 551 C LEU A 37 8.344 12.885 -6.290 1.00 0.00 C ATOM 552 O LEU A 37 7.194 12.864 -6.726 1.00 0.00 O ATOM 553 CB LEU A 37 8.516 10.394 -6.137 1.00 0.00 C ATOM 554 CG LEU A 37 9.263 9.164 -5.621 1.00 0.00 C ATOM 555 CD1 LEU A 37 8.509 7.892 -5.978 1.00 0.00 C ATOM 556 CD2 LEU A 37 10.677 9.123 -6.183 1.00 0.00 C ATOM 0 H LEU A 37 7.230 11.752 -4.103 1.00 0.00 H new ATOM 0 HA LEU A 37 9.923 11.808 -5.334 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.446 10.211 -6.042 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.727 10.503 -7.201 1.00 0.00 H new ATOM 0 HG LEU A 37 9.327 9.232 -4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.056 7.027 -5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.517 7.918 -5.527 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.413 7.818 -7.061 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.193 8.241 -5.805 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.635 9.080 -7.271 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.217 10.019 -5.876 1.00 0.00 H new TER 568 LEU A 37 HETATM 569 ZN ZN A 181 3.746 -1.699 2.227 1.00 0.00 ZN