USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 460 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 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 10 THR OG1 : rot 145:sc= 0.334 USER MOD Set 1.2: A 31 GLN : amide:sc=-0.00551 X(o=0.072,f=0.067) USER MOD Set 1.3: A 33 TYR OH : rot 180:sc= -0.256 USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0462 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -141:sc= 0.142 USER MOD Single : A 6 SER OG : rot 56:sc= 1.22 USER MOD Single : A 13 GLN : amide:sc= -0.013 K(o=-0.013,f=-1.7) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 33:sc= 0.64 USER MOD Single : A 21 ASN : amide:sc= -8.57! C(o=-8.6!,f=-14!) USER MOD Single : A 23 MET CE :methyl -176:sc= -1.55 (180deg=-1.59) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -2.84! C(o=-2.8!,f=-6.6!) USER MOD Single : A 38 HIS : no HE2:sc= 1.08 K(o=1.1,f=-9.3!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc=-0.00469 X(o=-0.0047,f=-0.0075) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.0183 X(o=-0.018,f=-0.22) USER MOD Single : A 62 THR OG1 : rot -119:sc= 0.0474 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 38:sc= 0.0165 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.978 1.748 -5.750 1.00 0.00 N ATOM 2 CA GLY A 1 -20.859 2.175 -7.132 1.00 0.00 C ATOM 3 C GLY A 1 -20.332 1.077 -8.034 1.00 0.00 C ATOM 4 O GLY A 1 -19.730 0.112 -7.563 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.974 1.798 -5.456 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.639 0.769 -5.659 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.406 2.370 -5.144 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.834 2.501 -7.494 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.194 3.037 -7.187 1.00 0.00 H new ATOM 8 N SER A 2 -20.559 1.222 -9.336 1.00 0.00 N ATOM 9 CA SER A 2 -20.107 0.231 -10.306 1.00 0.00 C ATOM 10 C SER A 2 -18.614 0.382 -10.581 1.00 0.00 C ATOM 11 O SER A 2 -17.840 -0.557 -10.395 1.00 0.00 O ATOM 12 CB SER A 2 -20.894 0.369 -11.611 1.00 0.00 C ATOM 13 OG SER A 2 -22.056 -0.442 -11.593 1.00 0.00 O ATOM 0 H SER A 2 -21.053 2.016 -9.743 1.00 0.00 H new ATOM 0 HA SER A 2 -20.283 -0.759 -9.886 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.176 1.411 -11.761 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.262 0.086 -12.453 1.00 0.00 H new ATOM 0 HG SER A 2 -22.543 -0.335 -12.437 1.00 0.00 H new ATOM 19 N SER A 3 -18.217 1.570 -11.024 1.00 0.00 N ATOM 20 CA SER A 3 -16.818 1.845 -11.329 1.00 0.00 C ATOM 21 C SER A 3 -15.916 1.413 -10.176 1.00 0.00 C ATOM 22 O SER A 3 -14.996 0.617 -10.358 1.00 0.00 O ATOM 23 CB SER A 3 -16.619 3.334 -11.616 1.00 0.00 C ATOM 24 OG SER A 3 -17.415 3.753 -12.712 1.00 0.00 O ATOM 0 H SER A 3 -18.845 2.358 -11.180 1.00 0.00 H new ATOM 0 HA SER A 3 -16.546 1.272 -12.216 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.877 3.916 -10.731 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.568 3.529 -11.830 1.00 0.00 H new ATOM 0 HG SER A 3 -17.271 4.709 -12.874 1.00 0.00 H new ATOM 30 N GLY A 4 -16.189 1.944 -8.988 1.00 0.00 N ATOM 31 CA GLY A 4 -15.395 1.603 -7.823 1.00 0.00 C ATOM 32 C GLY A 4 -16.064 0.559 -6.951 1.00 0.00 C ATOM 33 O GLY A 4 -16.473 0.850 -5.827 1.00 0.00 O ATOM 0 H GLY A 4 -16.946 2.604 -8.812 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.422 1.233 -8.146 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.215 2.502 -7.234 1.00 0.00 H new ATOM 37 N SER A 5 -16.176 -0.659 -7.469 1.00 0.00 N ATOM 38 CA SER A 5 -16.805 -1.749 -6.732 1.00 0.00 C ATOM 39 C SER A 5 -16.245 -1.841 -5.316 1.00 0.00 C ATOM 40 O SER A 5 -16.966 -1.647 -4.337 1.00 0.00 O ATOM 41 CB SER A 5 -16.596 -3.076 -7.464 1.00 0.00 C ATOM 42 OG SER A 5 -16.955 -4.173 -6.642 1.00 0.00 O ATOM 0 H SER A 5 -15.839 -0.917 -8.397 1.00 0.00 H new ATOM 0 HA SER A 5 -17.873 -1.543 -6.668 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.193 -3.090 -8.376 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.552 -3.169 -7.765 1.00 0.00 H new ATOM 0 HG SER A 5 -16.317 -4.905 -6.776 1.00 0.00 H new ATOM 48 N SER A 6 -14.953 -2.140 -5.216 1.00 0.00 N ATOM 49 CA SER A 6 -14.296 -2.262 -3.920 1.00 0.00 C ATOM 50 C SER A 6 -12.792 -2.459 -4.091 1.00 0.00 C ATOM 51 O SER A 6 -12.340 -3.508 -4.550 1.00 0.00 O ATOM 52 CB SER A 6 -14.889 -3.432 -3.132 1.00 0.00 C ATOM 53 OG SER A 6 -16.001 -3.014 -2.360 1.00 0.00 O ATOM 0 H SER A 6 -14.342 -2.302 -6.016 1.00 0.00 H new ATOM 0 HA SER A 6 -14.464 -1.338 -3.366 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.195 -4.220 -3.820 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.128 -3.858 -2.478 1.00 0.00 H new ATOM 0 HG SER A 6 -16.663 -2.587 -2.944 1.00 0.00 H new ATOM 59 N GLY A 7 -12.022 -1.442 -3.718 1.00 0.00 N ATOM 60 CA GLY A 7 -10.578 -1.522 -3.837 1.00 0.00 C ATOM 61 C GLY A 7 -10.139 -2.222 -5.109 1.00 0.00 C ATOM 62 O GLY A 7 -9.597 -3.326 -5.063 1.00 0.00 O ATOM 0 H GLY A 7 -12.372 -0.564 -3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.158 -0.516 -3.816 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.174 -2.054 -2.975 1.00 0.00 H new ATOM 66 N VAL A 8 -10.375 -1.579 -6.248 1.00 0.00 N ATOM 67 CA VAL A 8 -10.001 -2.146 -7.538 1.00 0.00 C ATOM 68 C VAL A 8 -8.714 -1.518 -8.062 1.00 0.00 C ATOM 69 O VAL A 8 -8.304 -0.448 -7.612 1.00 0.00 O ATOM 70 CB VAL A 8 -11.117 -1.951 -8.581 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.116 -3.096 -9.584 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.470 -1.831 -7.897 1.00 0.00 C ATOM 0 H VAL A 8 -10.824 -0.665 -6.304 1.00 0.00 H new ATOM 0 HA VAL A 8 -9.843 -3.213 -7.381 1.00 0.00 H new ATOM 0 HB VAL A 8 -10.927 -1.025 -9.123 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -11.911 -2.941 -10.313 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.155 -3.130 -10.097 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.281 -4.038 -9.061 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.247 -1.694 -8.649 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.672 -2.739 -7.328 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.462 -0.975 -7.223 1.00 0.00 H new ATOM 82 N CYS A 9 -8.081 -2.190 -9.017 1.00 0.00 N ATOM 83 CA CYS A 9 -6.840 -1.699 -9.604 1.00 0.00 C ATOM 84 C CYS A 9 -7.027 -0.298 -10.178 1.00 0.00 C ATOM 85 O CYS A 9 -8.141 0.105 -10.515 1.00 0.00 O ATOM 86 CB CYS A 9 -6.359 -2.651 -10.701 1.00 0.00 C ATOM 87 SG CYS A 9 -4.630 -2.386 -11.210 1.00 0.00 S ATOM 0 H CYS A 9 -8.407 -3.077 -9.401 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.088 -1.653 -8.816 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.470 -3.677 -10.351 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.004 -2.540 -11.572 1.00 0.00 H new ATOM 92 N THR A 10 -5.928 0.443 -10.288 1.00 0.00 N ATOM 93 CA THR A 10 -5.970 1.799 -10.819 1.00 0.00 C ATOM 94 C THR A 10 -5.473 1.840 -12.260 1.00 0.00 C ATOM 95 O THR A 10 -5.533 2.880 -12.917 1.00 0.00 O ATOM 96 CB THR A 10 -5.123 2.763 -9.967 1.00 0.00 C ATOM 97 OG1 THR A 10 -5.500 2.660 -8.590 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.297 4.198 -10.440 1.00 0.00 C ATOM 0 H THR A 10 -4.998 0.126 -10.016 1.00 0.00 H new ATOM 0 HA THR A 10 -7.011 2.119 -10.787 1.00 0.00 H new ATOM 0 HB THR A 10 -4.075 2.485 -10.078 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.709 2.779 -8.024 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.689 4.861 -9.824 1.00 0.00 H new ATOM 0 HG22 THR A 10 -4.981 4.279 -11.480 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.345 4.484 -10.356 1.00 0.00 H new ATOM 106 N ILE A 11 -4.982 0.705 -12.744 1.00 0.00 N ATOM 107 CA ILE A 11 -4.476 0.612 -14.108 1.00 0.00 C ATOM 108 C ILE A 11 -5.478 -0.086 -15.020 1.00 0.00 C ATOM 109 O ILE A 11 -5.963 0.497 -15.990 1.00 0.00 O ATOM 110 CB ILE A 11 -3.136 -0.146 -14.161 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.078 0.585 -13.333 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.673 -0.304 -15.601 1.00 0.00 C ATOM 113 CD1 ILE A 11 -1.951 0.065 -11.918 1.00 0.00 C ATOM 0 H ILE A 11 -4.924 -0.163 -12.212 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.321 1.633 -14.457 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.281 -1.139 -13.736 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.113 0.496 -13.832 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.324 1.646 -13.301 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.725 -0.841 -15.621 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.420 -0.864 -16.164 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.542 0.680 -16.051 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.183 0.630 -11.390 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.904 0.179 -11.402 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.675 -0.989 -11.941 1.00 0.00 H new ATOM 125 N CYS A 12 -5.788 -1.338 -14.701 1.00 0.00 N ATOM 126 CA CYS A 12 -6.734 -2.117 -15.491 1.00 0.00 C ATOM 127 C CYS A 12 -8.130 -2.062 -14.876 1.00 0.00 C ATOM 128 O CYS A 12 -9.117 -2.413 -15.522 1.00 0.00 O ATOM 129 CB CYS A 12 -6.269 -3.571 -15.596 1.00 0.00 C ATOM 130 SG CYS A 12 -6.219 -4.453 -14.003 1.00 0.00 S ATOM 0 H CYS A 12 -5.398 -1.835 -13.900 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.778 -1.684 -16.490 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.934 -4.106 -16.274 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.275 -3.592 -16.042 1.00 0.00 H new ATOM 135 N GLN A 13 -8.203 -1.619 -13.625 1.00 0.00 N ATOM 136 CA GLN A 13 -9.477 -1.518 -12.924 1.00 0.00 C ATOM 137 C GLN A 13 -10.130 -2.889 -12.782 1.00 0.00 C ATOM 138 O GLN A 13 -11.291 -3.074 -13.146 1.00 0.00 O ATOM 139 CB GLN A 13 -10.417 -0.566 -13.664 1.00 0.00 C ATOM 140 CG GLN A 13 -10.161 0.901 -13.360 1.00 0.00 C ATOM 141 CD GLN A 13 -10.712 1.322 -12.012 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.151 0.488 -11.220 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.690 2.623 -11.743 1.00 0.00 N ATOM 0 H GLN A 13 -7.395 -1.324 -13.076 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.284 -1.123 -11.927 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.315 -0.729 -14.737 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.447 -0.808 -13.401 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.088 1.092 -13.385 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.612 1.514 -14.140 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.317 3.279 -12.429 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.046 2.965 -10.851 1.00 0.00 H new ATOM 152 N GLU A 14 -9.376 -3.847 -12.251 1.00 0.00 N ATOM 153 CA GLU A 14 -9.882 -5.201 -12.063 1.00 0.00 C ATOM 154 C GLU A 14 -9.698 -5.655 -10.618 1.00 0.00 C ATOM 155 O GLU A 14 -8.631 -5.478 -10.033 1.00 0.00 O ATOM 156 CB GLU A 14 -9.171 -6.171 -13.009 1.00 0.00 C ATOM 157 CG GLU A 14 -9.667 -6.096 -14.443 1.00 0.00 C ATOM 158 CD GLU A 14 -11.010 -6.774 -14.633 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.771 -6.867 -13.647 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.300 -7.212 -15.766 1.00 0.00 O ATOM 0 H GLU A 14 -8.413 -3.710 -11.944 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.948 -5.198 -12.291 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.101 -5.963 -12.992 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.304 -7.188 -12.640 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.747 -5.051 -14.742 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.933 -6.561 -15.102 1.00 0.00 H new ATOM 167 N GLU A 15 -10.748 -6.241 -10.050 1.00 0.00 N ATOM 168 CA GLU A 15 -10.702 -6.719 -8.673 1.00 0.00 C ATOM 169 C GLU A 15 -9.939 -8.037 -8.580 1.00 0.00 C ATOM 170 O GLU A 15 -9.336 -8.346 -7.552 1.00 0.00 O ATOM 171 CB GLU A 15 -12.119 -6.897 -8.124 1.00 0.00 C ATOM 172 CG GLU A 15 -12.688 -5.641 -7.486 1.00 0.00 C ATOM 173 CD GLU A 15 -13.856 -5.932 -6.565 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.852 -6.521 -7.036 1.00 0.00 O ATOM 175 OE2 GLU A 15 -13.775 -5.572 -5.372 1.00 0.00 O ATOM 0 H GLU A 15 -11.639 -6.396 -10.521 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.179 -5.974 -8.074 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.776 -7.212 -8.934 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.115 -7.699 -7.386 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.903 -5.137 -6.923 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.010 -4.954 -8.269 1.00 0.00 H new ATOM 182 N TYR A 16 -9.970 -8.809 -9.660 1.00 0.00 N ATOM 183 CA TYR A 16 -9.285 -10.095 -9.700 1.00 0.00 C ATOM 184 C TYR A 16 -7.799 -9.931 -9.394 1.00 0.00 C ATOM 185 O TYR A 16 -7.107 -9.137 -10.031 1.00 0.00 O ATOM 186 CB TYR A 16 -9.465 -10.751 -11.070 1.00 0.00 C ATOM 187 CG TYR A 16 -8.373 -10.402 -12.056 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.104 -10.956 -11.942 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.611 -9.519 -13.102 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.103 -10.640 -12.840 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.616 -9.198 -14.006 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.364 -9.761 -13.871 1.00 0.00 C ATOM 193 OH TYR A 16 -5.371 -9.443 -14.768 1.00 0.00 O ATOM 0 H TYR A 16 -10.462 -8.567 -10.520 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.726 -10.736 -8.937 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.497 -11.833 -10.944 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.427 -10.450 -11.484 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.897 -11.646 -11.137 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.590 -9.076 -13.211 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.122 -11.079 -12.736 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.818 -8.510 -14.814 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.720 -8.812 -15.432 1.00 0.00 H new ATOM 203 N SER A 17 -7.316 -10.687 -8.414 1.00 0.00 N ATOM 204 CA SER A 17 -5.913 -10.624 -8.020 1.00 0.00 C ATOM 205 C SER A 17 -5.389 -12.009 -7.652 1.00 0.00 C ATOM 206 O SER A 17 -5.803 -12.595 -6.653 1.00 0.00 O ATOM 207 CB SER A 17 -5.736 -9.669 -6.838 1.00 0.00 C ATOM 208 OG SER A 17 -6.497 -10.094 -5.720 1.00 0.00 O ATOM 0 H SER A 17 -7.875 -11.351 -7.878 1.00 0.00 H new ATOM 0 HA SER A 17 -5.339 -10.251 -8.869 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.682 -9.615 -6.565 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.042 -8.664 -7.129 1.00 0.00 H new ATOM 0 HG SER A 17 -6.545 -11.073 -5.710 1.00 0.00 H new ATOM 214 N GLU A 18 -4.476 -12.525 -8.469 1.00 0.00 N ATOM 215 CA GLU A 18 -3.895 -13.841 -8.230 1.00 0.00 C ATOM 216 C GLU A 18 -2.371 -13.779 -8.266 1.00 0.00 C ATOM 217 O GLU A 18 -1.772 -13.599 -9.326 1.00 0.00 O ATOM 218 CB GLU A 18 -4.401 -14.842 -9.272 1.00 0.00 C ATOM 219 CG GLU A 18 -3.685 -16.182 -9.226 1.00 0.00 C ATOM 220 CD GLU A 18 -2.471 -16.226 -10.134 1.00 0.00 C ATOM 221 OE1 GLU A 18 -2.379 -15.376 -11.044 1.00 0.00 O ATOM 222 OE2 GLU A 18 -1.614 -17.112 -9.934 1.00 0.00 O ATOM 0 H GLU A 18 -4.123 -12.052 -9.301 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.203 -14.171 -7.238 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.468 -15.004 -9.120 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.283 -14.410 -10.266 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.376 -16.389 -8.202 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.379 -16.971 -9.515 1.00 0.00 H new ATOM 229 N ALA A 19 -1.751 -13.929 -7.100 1.00 0.00 N ATOM 230 CA ALA A 19 -0.297 -13.891 -6.998 1.00 0.00 C ATOM 231 C ALA A 19 0.351 -14.753 -8.075 1.00 0.00 C ATOM 232 O ALA A 19 -0.214 -15.747 -8.533 1.00 0.00 O ATOM 233 CB ALA A 19 0.146 -14.346 -5.616 1.00 0.00 C ATOM 0 H ALA A 19 -2.233 -14.078 -6.213 1.00 0.00 H new ATOM 0 HA ALA A 19 0.027 -12.862 -7.151 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.234 -14.313 -5.553 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.281 -13.686 -4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.197 -15.366 -5.442 1.00 0.00 H new ATOM 239 N PRO A 20 1.567 -14.367 -8.491 1.00 0.00 N ATOM 240 CA PRO A 20 2.249 -13.186 -7.954 1.00 0.00 C ATOM 241 C PRO A 20 1.580 -11.885 -8.384 1.00 0.00 C ATOM 242 O PRO A 20 2.018 -10.798 -8.010 1.00 0.00 O ATOM 243 CB PRO A 20 3.655 -13.287 -8.551 1.00 0.00 C ATOM 244 CG PRO A 20 3.481 -14.082 -9.798 1.00 0.00 C ATOM 245 CD PRO A 20 2.368 -15.053 -9.519 1.00 0.00 C ATOM 0 HA PRO A 20 2.234 -13.167 -6.864 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.066 -12.300 -8.765 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.343 -13.777 -7.862 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.233 -13.437 -10.641 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.400 -14.607 -10.058 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.781 -15.260 -10.414 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.749 -16.009 -9.160 1.00 0.00 H new ATOM 253 N ASN A 21 0.516 -12.004 -9.172 1.00 0.00 N ATOM 254 CA ASN A 21 -0.213 -10.836 -9.652 1.00 0.00 C ATOM 255 C ASN A 21 -1.304 -10.431 -8.665 1.00 0.00 C ATOM 256 O ASN A 21 -2.462 -10.258 -9.042 1.00 0.00 O ATOM 257 CB ASN A 21 -0.831 -11.123 -11.022 1.00 0.00 C ATOM 258 CG ASN A 21 -1.118 -9.855 -11.804 1.00 0.00 C ATOM 259 OD1 ASN A 21 -0.689 -8.767 -11.422 1.00 0.00 O ATOM 260 ND2 ASN A 21 -1.847 -9.992 -12.906 1.00 0.00 N ATOM 0 H ASN A 21 0.140 -12.897 -9.491 1.00 0.00 H new ATOM 0 HA ASN A 21 0.493 -10.011 -9.744 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.155 -11.756 -11.597 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.757 -11.683 -10.890 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.072 -9.175 -13.474 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.182 -10.914 -13.185 1.00 0.00 H new ATOM 267 N GLU A 22 -0.923 -10.282 -7.400 1.00 0.00 N ATOM 268 CA GLU A 22 -1.869 -9.898 -6.359 1.00 0.00 C ATOM 269 C GLU A 22 -2.166 -8.402 -6.418 1.00 0.00 C ATOM 270 O GLU A 22 -1.691 -7.700 -7.310 1.00 0.00 O ATOM 271 CB GLU A 22 -1.320 -10.266 -4.979 1.00 0.00 C ATOM 272 CG GLU A 22 -1.734 -11.650 -4.508 1.00 0.00 C ATOM 273 CD GLU A 22 -1.007 -12.079 -3.248 1.00 0.00 C ATOM 274 OE1 GLU A 22 -0.259 -11.254 -2.684 1.00 0.00 O ATOM 275 OE2 GLU A 22 -1.186 -13.241 -2.828 1.00 0.00 O ATOM 0 H GLU A 22 0.033 -10.421 -7.072 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.798 -10.442 -6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.232 -10.210 -5.004 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.661 -9.528 -4.253 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.808 -11.661 -4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.538 -12.373 -5.300 1.00 0.00 H new ATOM 282 N MET A 23 -2.956 -7.923 -5.463 1.00 0.00 N ATOM 283 CA MET A 23 -3.316 -6.511 -5.406 1.00 0.00 C ATOM 284 C MET A 23 -2.663 -5.832 -4.206 1.00 0.00 C ATOM 285 O MET A 23 -2.417 -6.465 -3.179 1.00 0.00 O ATOM 286 CB MET A 23 -4.836 -6.353 -5.332 1.00 0.00 C ATOM 287 CG MET A 23 -5.298 -4.905 -5.362 1.00 0.00 C ATOM 288 SD MET A 23 -5.462 -4.263 -7.039 1.00 0.00 S ATOM 289 CE MET A 23 -7.069 -4.910 -7.493 1.00 0.00 C ATOM 0 H MET A 23 -3.359 -8.492 -4.718 1.00 0.00 H new ATOM 0 HA MET A 23 -2.952 -6.032 -6.315 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.290 -6.888 -6.166 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.198 -6.823 -4.417 1.00 0.00 H new ATOM 0 HG2 MET A 23 -6.257 -4.823 -4.850 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.588 -4.290 -4.809 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.282 -4.658 -8.532 1.00 0.00 H new ATOM 0 HE2 MET A 23 -7.072 -5.994 -7.375 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.832 -4.473 -6.849 1.00 0.00 H new ATOM 299 N VAL A 24 -2.386 -4.539 -4.342 1.00 0.00 N ATOM 300 CA VAL A 24 -1.763 -3.774 -3.269 1.00 0.00 C ATOM 301 C VAL A 24 -2.391 -2.391 -3.143 1.00 0.00 C ATOM 302 O VAL A 24 -2.393 -1.610 -4.096 1.00 0.00 O ATOM 303 CB VAL A 24 -0.247 -3.618 -3.497 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.375 -2.777 -2.393 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.421 -4.982 -3.581 1.00 0.00 C ATOM 0 H VAL A 24 -2.583 -4.000 -5.185 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.929 -4.331 -2.347 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.090 -3.103 -4.445 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.446 -2.678 -2.571 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.085 -1.789 -2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.210 -3.261 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.491 -4.854 -3.742 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.257 -5.525 -2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.006 -5.546 -4.411 1.00 0.00 H new ATOM 315 N ILE A 25 -2.924 -2.094 -1.963 1.00 0.00 N ATOM 316 CA ILE A 25 -3.555 -0.804 -1.713 1.00 0.00 C ATOM 317 C ILE A 25 -2.561 0.188 -1.118 1.00 0.00 C ATOM 318 O ILE A 25 -1.798 -0.149 -0.211 1.00 0.00 O ATOM 319 CB ILE A 25 -4.758 -0.940 -0.761 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.754 -1.965 -1.308 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.432 0.409 -0.563 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.546 -1.464 -2.496 1.00 0.00 C ATOM 0 H ILE A 25 -2.932 -2.729 -1.165 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.904 -0.432 -2.676 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.400 -1.290 0.207 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.214 -2.867 -1.596 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.445 -2.248 -0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.280 0.296 0.112 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.718 1.113 -0.135 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.781 0.786 -1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.232 -2.243 -2.831 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.114 -0.580 -2.208 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.864 -1.208 -3.307 1.00 0.00 H new ATOM 334 N CYS A 26 -2.575 1.413 -1.632 1.00 0.00 N ATOM 335 CA CYS A 26 -1.677 2.455 -1.152 1.00 0.00 C ATOM 336 C CYS A 26 -2.128 2.978 0.208 1.00 0.00 C ATOM 337 O CYS A 26 -3.324 3.044 0.494 1.00 0.00 O ATOM 338 CB CYS A 26 -1.613 3.606 -2.158 1.00 0.00 C ATOM 339 SG CYS A 26 -0.606 5.021 -1.607 1.00 0.00 S ATOM 0 H CYS A 26 -3.200 1.708 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.683 2.021 -1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.209 3.231 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.626 3.952 -2.362 1.00 0.00 H new ATOM 344 N ASP A 27 -1.164 3.350 1.043 1.00 0.00 N ATOM 345 CA ASP A 27 -1.461 3.869 2.373 1.00 0.00 C ATOM 346 C ASP A 27 -1.850 5.343 2.307 1.00 0.00 C ATOM 347 O ASP A 27 -2.719 5.800 3.049 1.00 0.00 O ATOM 348 CB ASP A 27 -0.255 3.688 3.296 1.00 0.00 C ATOM 349 CG ASP A 27 -0.447 4.365 4.639 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.610 4.508 5.071 1.00 0.00 O ATOM 351 OD2 ASP A 27 0.566 4.751 5.258 1.00 0.00 O ATOM 0 H ASP A 27 -0.169 3.302 0.822 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.304 3.307 2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.076 2.624 3.451 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.633 4.093 2.812 1.00 0.00 H new ATOM 356 N LYS A 28 -1.201 6.081 1.414 1.00 0.00 N ATOM 357 CA LYS A 28 -1.477 7.503 1.250 1.00 0.00 C ATOM 358 C LYS A 28 -2.801 7.719 0.524 1.00 0.00 C ATOM 359 O LYS A 28 -3.781 8.171 1.118 1.00 0.00 O ATOM 360 CB LYS A 28 -0.343 8.179 0.476 1.00 0.00 C ATOM 361 CG LYS A 28 -0.476 9.690 0.397 1.00 0.00 C ATOM 362 CD LYS A 28 0.883 10.365 0.316 1.00 0.00 C ATOM 363 CE LYS A 28 1.443 10.656 1.700 1.00 0.00 C ATOM 364 NZ LYS A 28 2.382 11.812 1.686 1.00 0.00 N ATOM 0 H LYS A 28 -0.479 5.718 0.792 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.548 7.950 2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.607 7.931 0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.311 7.772 -0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.070 9.959 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.013 10.055 1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.576 9.726 -0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.796 11.295 -0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.623 10.862 2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.960 9.773 2.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.742 11.979 2.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.178 11.605 1.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.883 12.661 1.351 1.00 0.00 H new ATOM 378 N CYS A 29 -2.825 7.393 -0.764 1.00 0.00 N ATOM 379 CA CYS A 29 -4.029 7.551 -1.571 1.00 0.00 C ATOM 380 C CYS A 29 -5.127 6.602 -1.101 1.00 0.00 C ATOM 381 O CYS A 29 -6.161 7.034 -0.594 1.00 0.00 O ATOM 382 CB CYS A 29 -3.716 7.294 -3.047 1.00 0.00 C ATOM 383 SG CYS A 29 -2.163 8.055 -3.620 1.00 0.00 S ATOM 0 H CYS A 29 -2.024 7.018 -1.271 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.383 8.575 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.665 6.218 -3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.539 7.672 -3.653 1.00 0.00 H new ATOM 388 N GLY A 30 -4.894 5.304 -1.273 1.00 0.00 N ATOM 389 CA GLY A 30 -5.872 4.314 -0.861 1.00 0.00 C ATOM 390 C GLY A 30 -6.405 3.505 -2.027 1.00 0.00 C ATOM 391 O GLY A 30 -7.483 2.918 -1.942 1.00 0.00 O ATOM 0 H GLY A 30 -4.046 4.921 -1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.419 3.641 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.701 4.814 -0.360 1.00 0.00 H new ATOM 395 N GLN A 31 -5.648 3.475 -3.120 1.00 0.00 N ATOM 396 CA GLN A 31 -6.052 2.733 -4.308 1.00 0.00 C ATOM 397 C GLN A 31 -5.241 1.450 -4.451 1.00 0.00 C ATOM 398 O GLN A 31 -4.124 1.350 -3.946 1.00 0.00 O ATOM 399 CB GLN A 31 -5.882 3.600 -5.558 1.00 0.00 C ATOM 400 CG GLN A 31 -6.835 4.784 -5.611 1.00 0.00 C ATOM 401 CD GLN A 31 -6.918 5.403 -6.992 1.00 0.00 C ATOM 402 OE1 GLN A 31 -6.343 6.462 -7.246 1.00 0.00 O ATOM 403 NE2 GLN A 31 -7.637 4.746 -7.894 1.00 0.00 N ATOM 0 H GLN A 31 -4.753 3.956 -3.207 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.103 2.466 -4.199 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.857 3.967 -5.599 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.034 2.982 -6.443 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.829 4.460 -5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.509 5.540 -4.897 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.097 3.871 -7.641 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.729 5.116 -8.840 1.00 0.00 H new ATOM 412 N GLY A 32 -5.812 0.469 -5.144 1.00 0.00 N ATOM 413 CA GLY A 32 -5.128 -0.796 -5.341 1.00 0.00 C ATOM 414 C GLY A 32 -4.321 -0.825 -6.623 1.00 0.00 C ATOM 415 O GLY A 32 -4.609 -0.084 -7.564 1.00 0.00 O ATOM 0 H GLY A 32 -6.736 0.528 -5.572 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.467 -0.984 -4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.861 -1.603 -5.358 1.00 0.00 H new ATOM 419 N TYR A 33 -3.306 -1.682 -6.662 1.00 0.00 N ATOM 420 CA TYR A 33 -2.452 -1.801 -7.838 1.00 0.00 C ATOM 421 C TYR A 33 -1.866 -3.206 -7.945 1.00 0.00 C ATOM 422 O TYR A 33 -1.232 -3.700 -7.011 1.00 0.00 O ATOM 423 CB TYR A 33 -1.324 -0.769 -7.782 1.00 0.00 C ATOM 424 CG TYR A 33 -1.812 0.653 -7.622 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.222 1.132 -6.384 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.865 1.517 -8.709 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.670 2.431 -6.233 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.309 2.817 -8.567 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.711 3.269 -7.328 1.00 0.00 C ATOM 430 OH TYR A 33 -3.156 4.563 -7.183 1.00 0.00 O ATOM 0 H TYR A 33 -3.055 -2.304 -5.893 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.064 -1.613 -8.720 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.661 -1.012 -6.952 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.732 -0.841 -8.694 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.190 0.478 -5.525 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.554 1.166 -9.682 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.986 2.788 -5.264 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.341 3.476 -9.422 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.121 5.020 -8.049 1.00 0.00 H new ATOM 440 N HIS A 34 -2.082 -3.845 -9.090 1.00 0.00 N ATOM 441 CA HIS A 34 -1.575 -5.193 -9.322 1.00 0.00 C ATOM 442 C HIS A 34 -0.056 -5.185 -9.458 1.00 0.00 C ATOM 443 O HIS A 34 0.534 -4.191 -9.879 1.00 0.00 O ATOM 444 CB HIS A 34 -2.209 -5.790 -10.578 1.00 0.00 C ATOM 445 CG HIS A 34 -3.656 -6.139 -10.412 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.639 -5.703 -11.275 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.284 -6.888 -9.475 1.00 0.00 C ATOM 448 CE1 HIS A 34 -5.810 -6.168 -10.875 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.621 -6.890 -9.786 1.00 0.00 N ATOM 0 H HIS A 34 -2.605 -3.451 -9.872 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.842 -5.808 -8.463 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.107 -5.080 -11.399 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.658 -6.687 -10.862 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.820 -7.390 -8.639 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -6.760 -5.988 -11.357 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.351 -7.372 -9.261 1.00 0.00 H new ATOM 457 N GLN A 35 0.571 -6.301 -9.098 1.00 0.00 N ATOM 458 CA GLN A 35 2.022 -6.421 -9.179 1.00 0.00 C ATOM 459 C GLN A 35 2.489 -6.409 -10.631 1.00 0.00 C ATOM 460 O GLN A 35 3.655 -6.133 -10.917 1.00 0.00 O ATOM 461 CB GLN A 35 2.487 -7.707 -8.492 1.00 0.00 C ATOM 462 CG GLN A 35 2.225 -7.726 -6.995 1.00 0.00 C ATOM 463 CD GLN A 35 2.865 -8.915 -6.306 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.188 -9.699 -5.640 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.176 -9.055 -6.462 1.00 0.00 N ATOM 0 H GLN A 35 0.097 -7.134 -8.748 1.00 0.00 H new ATOM 0 HA GLN A 35 2.462 -5.564 -8.668 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.983 -8.557 -8.951 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.555 -7.837 -8.667 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.606 -6.806 -6.552 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.150 -7.744 -6.818 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.698 -8.381 -7.023 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.662 -9.836 -6.021 1.00 0.00 H new ATOM 474 N LEU A 36 1.573 -6.709 -11.544 1.00 0.00 N ATOM 475 CA LEU A 36 1.890 -6.732 -12.968 1.00 0.00 C ATOM 476 C LEU A 36 1.510 -5.413 -13.633 1.00 0.00 C ATOM 477 O LEU A 36 2.030 -5.068 -14.694 1.00 0.00 O ATOM 478 CB LEU A 36 1.163 -7.890 -13.654 1.00 0.00 C ATOM 479 CG LEU A 36 1.596 -9.296 -13.236 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.850 -10.346 -14.044 1.00 0.00 C ATOM 481 CD2 LEU A 36 3.100 -9.462 -13.401 1.00 0.00 C ATOM 0 H LEU A 36 0.604 -6.940 -11.324 1.00 0.00 H new ATOM 0 HA LEU A 36 2.966 -6.873 -13.073 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.095 -7.788 -13.461 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.303 -7.794 -14.731 1.00 0.00 H new ATOM 0 HG LEU A 36 1.349 -9.434 -12.183 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.171 -11.340 -13.733 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.222 -10.241 -13.875 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.065 -10.210 -15.104 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.390 -10.468 -13.099 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.371 -9.304 -14.445 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.617 -8.733 -12.778 1.00 0.00 H new ATOM 493 N CYS A 37 0.602 -4.678 -13.000 1.00 0.00 N ATOM 494 CA CYS A 37 0.153 -3.395 -13.528 1.00 0.00 C ATOM 495 C CYS A 37 1.015 -2.255 -12.993 1.00 0.00 C ATOM 496 O CYS A 37 1.528 -1.438 -13.759 1.00 0.00 O ATOM 497 CB CYS A 37 -1.313 -3.155 -13.163 1.00 0.00 C ATOM 498 SG CYS A 37 -2.464 -4.385 -13.858 1.00 0.00 S ATOM 0 H CYS A 37 0.162 -4.949 -12.120 1.00 0.00 H new ATOM 0 HA CYS A 37 0.251 -3.422 -14.613 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.411 -3.155 -12.077 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.605 -2.164 -13.510 1.00 0.00 H new ATOM 503 N HIS A 38 1.170 -2.207 -11.674 1.00 0.00 N ATOM 504 CA HIS A 38 1.971 -1.167 -11.036 1.00 0.00 C ATOM 505 C HIS A 38 3.383 -1.138 -11.613 1.00 0.00 C ATOM 506 O HIS A 38 3.998 -2.183 -11.831 1.00 0.00 O ATOM 507 CB HIS A 38 2.030 -1.394 -9.525 1.00 0.00 C ATOM 508 CG HIS A 38 2.584 -0.229 -8.766 1.00 0.00 C ATOM 509 ND1 HIS A 38 3.916 0.127 -8.799 1.00 0.00 N ATOM 510 CD2 HIS A 38 1.978 0.665 -7.950 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.105 1.188 -8.036 1.00 0.00 C ATOM 512 NE2 HIS A 38 2.945 1.535 -7.509 1.00 0.00 N ATOM 0 H HIS A 38 0.752 -2.875 -11.026 1.00 0.00 H new ATOM 0 HA HIS A 38 1.497 -0.206 -11.233 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.027 -1.611 -9.159 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.641 -2.273 -9.322 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.642 -0.354 -9.330 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.929 0.690 -7.693 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.048 1.687 -7.871 1.00 0.00 H new ATOM 520 N THR A 39 3.892 0.065 -11.861 1.00 0.00 N ATOM 521 CA THR A 39 5.230 0.230 -12.414 1.00 0.00 C ATOM 522 C THR A 39 6.082 1.134 -11.532 1.00 0.00 C ATOM 523 O THR A 39 5.739 2.287 -11.268 1.00 0.00 O ATOM 524 CB THR A 39 5.181 0.818 -13.837 1.00 0.00 C ATOM 525 OG1 THR A 39 4.298 0.043 -14.657 1.00 0.00 O ATOM 526 CG2 THR A 39 6.568 0.844 -14.460 1.00 0.00 C ATOM 0 H THR A 39 3.397 0.940 -11.687 1.00 0.00 H new ATOM 0 HA THR A 39 5.680 -0.762 -12.454 1.00 0.00 H new ATOM 0 HB THR A 39 4.811 1.841 -13.771 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.271 0.424 -15.559 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.508 1.263 -15.464 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.230 1.458 -13.849 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.962 -0.171 -14.513 1.00 0.00 H new ATOM 534 N PRO A 40 7.221 0.603 -11.063 1.00 0.00 N ATOM 535 CA PRO A 40 7.639 -0.768 -11.370 1.00 0.00 C ATOM 536 C PRO A 40 6.758 -1.809 -10.688 1.00 0.00 C ATOM 537 O PRO A 40 5.934 -1.477 -9.835 1.00 0.00 O ATOM 538 CB PRO A 40 9.067 -0.834 -10.821 1.00 0.00 C ATOM 539 CG PRO A 40 9.109 0.199 -9.749 1.00 0.00 C ATOM 540 CD PRO A 40 8.188 1.299 -10.198 1.00 0.00 C ATOM 0 HA PRO A 40 7.566 -0.988 -12.435 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.294 -1.824 -10.426 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.801 -0.626 -11.600 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.785 -0.216 -8.794 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.123 0.573 -9.607 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.697 1.781 -9.353 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.726 2.077 -10.741 1.00 0.00 H new ATOM 548 N HIS A 41 6.937 -3.070 -11.068 1.00 0.00 N ATOM 549 CA HIS A 41 6.158 -4.161 -10.492 1.00 0.00 C ATOM 550 C HIS A 41 6.408 -4.272 -8.991 1.00 0.00 C ATOM 551 O HIS A 41 7.526 -4.551 -8.558 1.00 0.00 O ATOM 552 CB HIS A 41 6.506 -5.482 -11.179 1.00 0.00 C ATOM 553 CG HIS A 41 6.255 -5.474 -12.655 1.00 0.00 C ATOM 554 ND1 HIS A 41 7.083 -6.100 -13.563 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.261 -4.912 -13.382 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.610 -5.922 -14.783 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.504 -5.204 -14.701 1.00 0.00 N ATOM 0 H HIS A 41 7.615 -3.362 -11.772 1.00 0.00 H new ATOM 0 HA HIS A 41 5.102 -3.945 -10.652 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.557 -5.710 -10.999 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.923 -6.283 -10.724 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.430 -4.340 -12.996 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.052 -6.299 -15.693 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.925 -4.914 -15.489 1.00 0.00 H new ATOM 565 N ILE A 42 5.360 -4.053 -8.204 1.00 0.00 N ATOM 566 CA ILE A 42 5.467 -4.129 -6.752 1.00 0.00 C ATOM 567 C ILE A 42 6.118 -5.438 -6.317 1.00 0.00 C ATOM 568 O ILE A 42 5.821 -6.502 -6.861 1.00 0.00 O ATOM 569 CB ILE A 42 4.087 -4.007 -6.080 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.413 -2.694 -6.483 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.225 -4.095 -4.567 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.932 -2.655 -6.176 1.00 0.00 C ATOM 0 H ILE A 42 4.428 -3.822 -8.547 1.00 0.00 H new ATOM 0 HA ILE A 42 6.091 -3.293 -6.437 1.00 0.00 H new ATOM 0 HB ILE A 42 3.461 -4.833 -6.417 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.905 -1.869 -5.967 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.559 -2.533 -7.551 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.241 -4.007 -4.106 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.668 -5.054 -4.297 1.00 0.00 H new ATOM 0 HG23 ILE A 42 4.865 -3.287 -4.212 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.521 -1.695 -6.488 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.428 -3.458 -6.714 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.779 -2.784 -5.104 1.00 0.00 H new ATOM 584 N ASP A 43 7.006 -5.351 -5.333 1.00 0.00 N ATOM 585 CA ASP A 43 7.698 -6.529 -4.822 1.00 0.00 C ATOM 586 C ASP A 43 6.788 -7.337 -3.902 1.00 0.00 C ATOM 587 O ASP A 43 6.160 -6.789 -2.996 1.00 0.00 O ATOM 588 CB ASP A 43 8.965 -6.116 -4.072 1.00 0.00 C ATOM 589 CG ASP A 43 10.088 -5.716 -5.009 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.793 -5.136 -6.074 1.00 0.00 O ATOM 591 OD2 ASP A 43 11.262 -5.984 -4.677 1.00 0.00 O ATOM 0 H ASP A 43 7.264 -4.478 -4.873 1.00 0.00 H new ATOM 0 HA ASP A 43 7.975 -7.155 -5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.735 -5.283 -3.408 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.297 -6.942 -3.443 1.00 0.00 H new ATOM 596 N SER A 44 6.721 -8.643 -4.142 1.00 0.00 N ATOM 597 CA SER A 44 5.884 -9.526 -3.339 1.00 0.00 C ATOM 598 C SER A 44 6.160 -9.331 -1.851 1.00 0.00 C ATOM 599 O SER A 44 5.237 -9.182 -1.051 1.00 0.00 O ATOM 600 CB SER A 44 6.127 -10.986 -3.727 1.00 0.00 C ATOM 601 OG SER A 44 5.091 -11.822 -3.241 1.00 0.00 O ATOM 0 H SER A 44 7.237 -9.113 -4.886 1.00 0.00 H new ATOM 0 HA SER A 44 4.842 -9.274 -3.534 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.189 -11.072 -4.812 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.085 -11.318 -3.326 1.00 0.00 H new ATOM 0 HG SER A 44 5.269 -12.749 -3.504 1.00 0.00 H new ATOM 607 N SER A 45 7.439 -9.334 -1.487 1.00 0.00 N ATOM 608 CA SER A 45 7.838 -9.161 -0.096 1.00 0.00 C ATOM 609 C SER A 45 6.900 -8.196 0.623 1.00 0.00 C ATOM 610 O SER A 45 6.240 -8.562 1.595 1.00 0.00 O ATOM 611 CB SER A 45 9.277 -8.647 -0.016 1.00 0.00 C ATOM 612 OG SER A 45 10.177 -9.552 -0.630 1.00 0.00 O ATOM 0 H SER A 45 8.216 -9.454 -2.137 1.00 0.00 H new ATOM 0 HA SER A 45 7.779 -10.132 0.396 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.346 -7.674 -0.503 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.557 -8.502 1.027 1.00 0.00 H new ATOM 0 HG SER A 45 11.089 -9.200 -0.567 1.00 0.00 H new ATOM 618 N VAL A 46 6.848 -6.960 0.137 1.00 0.00 N ATOM 619 CA VAL A 46 5.991 -5.940 0.731 1.00 0.00 C ATOM 620 C VAL A 46 4.643 -6.525 1.138 1.00 0.00 C ATOM 621 O VAL A 46 4.207 -6.368 2.279 1.00 0.00 O ATOM 622 CB VAL A 46 5.757 -4.768 -0.241 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.810 -3.748 0.372 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.080 -4.120 -0.620 1.00 0.00 C ATOM 0 H VAL A 46 7.389 -6.640 -0.666 1.00 0.00 H new ATOM 0 HA VAL A 46 6.506 -5.570 1.617 1.00 0.00 H new ATOM 0 HB VAL A 46 5.296 -5.157 -1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.656 -2.927 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.854 -4.224 0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.240 -3.361 1.296 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.897 -3.294 -1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.571 -3.744 0.277 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.721 -4.858 -1.102 1.00 0.00 H new ATOM 634 N ILE A 47 3.989 -7.199 0.199 1.00 0.00 N ATOM 635 CA ILE A 47 2.691 -7.809 0.461 1.00 0.00 C ATOM 636 C ILE A 47 2.784 -8.839 1.581 1.00 0.00 C ATOM 637 O ILE A 47 2.060 -8.759 2.574 1.00 0.00 O ATOM 638 CB ILE A 47 2.123 -8.487 -0.799 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.959 -7.465 -1.926 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.793 -9.156 -0.487 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.687 -8.091 -3.275 1.00 0.00 C ATOM 0 H ILE A 47 4.336 -7.337 -0.750 1.00 0.00 H new ATOM 0 HA ILE A 47 2.020 -7.005 0.765 1.00 0.00 H new ATOM 0 HB ILE A 47 2.825 -9.253 -1.128 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.141 -6.789 -1.677 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.863 -6.860 -1.991 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.404 -9.631 -1.388 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.938 -9.910 0.287 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.083 -8.407 -0.136 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.582 -7.307 -4.025 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.516 -8.745 -3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.767 -8.673 -3.227 1.00 0.00 H new ATOM 653 N ASP A 48 3.680 -9.806 1.416 1.00 0.00 N ATOM 654 CA ASP A 48 3.871 -10.851 2.415 1.00 0.00 C ATOM 655 C ASP A 48 3.662 -10.302 3.822 1.00 0.00 C ATOM 656 O ASP A 48 2.972 -10.910 4.641 1.00 0.00 O ATOM 657 CB ASP A 48 5.271 -11.455 2.291 1.00 0.00 C ATOM 658 CG ASP A 48 5.500 -12.589 3.271 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.525 -13.296 3.600 1.00 0.00 O ATOM 660 OD2 ASP A 48 6.656 -12.771 3.707 1.00 0.00 O ATOM 0 H ASP A 48 4.286 -9.888 0.599 1.00 0.00 H new ATOM 0 HA ASP A 48 3.131 -11.631 2.236 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.417 -11.821 1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.016 -10.677 2.459 1.00 0.00 H new ATOM 665 N SER A 49 4.264 -9.150 4.098 1.00 0.00 N ATOM 666 CA SER A 49 4.148 -8.521 5.409 1.00 0.00 C ATOM 667 C SER A 49 2.988 -7.530 5.436 1.00 0.00 C ATOM 668 O SER A 49 2.453 -7.156 4.392 1.00 0.00 O ATOM 669 CB SER A 49 5.452 -7.808 5.773 1.00 0.00 C ATOM 670 OG SER A 49 5.652 -7.795 7.175 1.00 0.00 O ATOM 0 H SER A 49 4.837 -8.633 3.431 1.00 0.00 H new ATOM 0 HA SER A 49 3.952 -9.302 6.143 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.291 -8.307 5.288 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.428 -6.785 5.396 1.00 0.00 H new ATOM 0 HG SER A 49 6.493 -7.335 7.381 1.00 0.00 H new ATOM 676 N ASP A 50 2.606 -7.110 6.636 1.00 0.00 N ATOM 677 CA ASP A 50 1.510 -6.162 6.801 1.00 0.00 C ATOM 678 C ASP A 50 2.041 -4.742 6.970 1.00 0.00 C ATOM 679 O ASP A 50 1.420 -3.912 7.634 1.00 0.00 O ATOM 680 CB ASP A 50 0.652 -6.546 8.007 1.00 0.00 C ATOM 681 CG ASP A 50 -0.661 -5.789 8.048 1.00 0.00 C ATOM 682 OD1 ASP A 50 -1.544 -6.085 7.215 1.00 0.00 O ATOM 683 OD2 ASP A 50 -0.807 -4.901 8.914 1.00 0.00 O ATOM 0 H ASP A 50 3.039 -7.411 7.509 1.00 0.00 H new ATOM 0 HA ASP A 50 0.894 -6.196 5.902 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.450 -7.617 7.979 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.210 -6.350 8.923 1.00 0.00 H new ATOM 688 N GLU A 51 3.194 -4.470 6.366 1.00 0.00 N ATOM 689 CA GLU A 51 3.808 -3.151 6.452 1.00 0.00 C ATOM 690 C GLU A 51 3.124 -2.169 5.505 1.00 0.00 C ATOM 691 O GLU A 51 2.441 -2.571 4.563 1.00 0.00 O ATOM 692 CB GLU A 51 5.301 -3.237 6.125 1.00 0.00 C ATOM 693 CG GLU A 51 6.166 -3.604 7.319 1.00 0.00 C ATOM 694 CD GLU A 51 6.098 -2.571 8.428 1.00 0.00 C ATOM 695 OE1 GLU A 51 5.807 -1.395 8.125 1.00 0.00 O ATOM 696 OE2 GLU A 51 6.336 -2.939 9.597 1.00 0.00 O ATOM 0 H GLU A 51 3.721 -5.146 5.812 1.00 0.00 H new ATOM 0 HA GLU A 51 3.687 -2.788 7.473 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.450 -3.977 5.338 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.633 -2.278 5.728 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.849 -4.571 7.709 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.200 -3.715 6.993 1.00 0.00 H new ATOM 703 N LYS A 52 3.313 -0.879 5.763 1.00 0.00 N ATOM 704 CA LYS A 52 2.716 0.162 4.935 1.00 0.00 C ATOM 705 C LYS A 52 3.424 0.258 3.587 1.00 0.00 C ATOM 706 O LYS A 52 4.643 0.106 3.504 1.00 0.00 O ATOM 707 CB LYS A 52 2.778 1.512 5.653 1.00 0.00 C ATOM 708 CG LYS A 52 2.090 1.513 7.007 1.00 0.00 C ATOM 709 CD LYS A 52 1.724 2.921 7.445 1.00 0.00 C ATOM 710 CE LYS A 52 1.715 3.048 8.961 1.00 0.00 C ATOM 711 NZ LYS A 52 1.154 4.354 9.404 1.00 0.00 N ATOM 0 H LYS A 52 3.875 -0.530 6.539 1.00 0.00 H new ATOM 0 HA LYS A 52 1.673 -0.102 4.760 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.822 1.796 5.785 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.318 2.272 5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.190 0.900 6.959 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.746 1.059 7.750 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.436 3.631 7.023 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.742 3.182 7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.128 2.236 9.390 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.731 2.942 9.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.165 4.402 10.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.729 5.129 9.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.176 4.445 9.064 1.00 0.00 H new ATOM 725 N TRP A 53 2.653 0.511 2.536 1.00 0.00 N ATOM 726 CA TRP A 53 3.207 0.629 1.192 1.00 0.00 C ATOM 727 C TRP A 53 2.685 1.880 0.495 1.00 0.00 C ATOM 728 O TRP A 53 1.594 2.364 0.801 1.00 0.00 O ATOM 729 CB TRP A 53 2.863 -0.612 0.366 1.00 0.00 C ATOM 730 CG TRP A 53 3.164 -0.455 -1.094 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.364 -0.667 -1.710 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.250 -0.052 -2.120 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.251 -0.419 -3.057 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.964 -0.041 -3.334 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.898 0.299 -2.131 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.370 0.308 -4.544 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.309 0.646 -3.332 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.044 0.647 -4.525 1.00 0.00 C ATOM 0 H TRP A 53 1.642 0.638 2.588 1.00 0.00 H new ATOM 0 HA TRP A 53 4.290 0.711 1.279 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.420 -1.465 0.755 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.804 -0.840 0.489 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.269 -0.983 -1.212 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.004 -0.503 -3.740 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.323 0.299 -1.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.935 0.311 -5.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.735 0.921 -3.351 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.554 0.921 -5.448 1.00 0.00 H new ATOM 749 N LEU A 54 3.469 2.401 -0.442 1.00 0.00 N ATOM 750 CA LEU A 54 3.085 3.597 -1.183 1.00 0.00 C ATOM 751 C LEU A 54 3.123 3.342 -2.687 1.00 0.00 C ATOM 752 O LEU A 54 3.880 2.497 -3.165 1.00 0.00 O ATOM 753 CB LEU A 54 4.013 4.760 -0.828 1.00 0.00 C ATOM 754 CG LEU A 54 3.812 5.381 0.555 1.00 0.00 C ATOM 755 CD1 LEU A 54 2.393 5.905 0.704 1.00 0.00 C ATOM 756 CD2 LEU A 54 4.125 4.366 1.645 1.00 0.00 C ATOM 0 H LEU A 54 4.375 2.014 -0.707 1.00 0.00 H new ATOM 0 HA LEU A 54 2.064 3.856 -0.903 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.043 4.412 -0.902 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.886 5.542 -1.577 1.00 0.00 H new ATOM 0 HG LEU A 54 4.500 6.220 0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.269 6.343 1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.204 6.664 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.687 5.084 0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.977 4.825 2.623 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.462 3.507 1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.160 4.039 1.551 1.00 0.00 H new ATOM 768 N CYS A 55 2.302 4.079 -3.428 1.00 0.00 N ATOM 769 CA CYS A 55 2.242 3.935 -4.877 1.00 0.00 C ATOM 770 C CYS A 55 3.307 4.794 -5.554 1.00 0.00 C ATOM 771 O CYS A 55 3.833 5.733 -4.957 1.00 0.00 O ATOM 772 CB CYS A 55 0.855 4.324 -5.392 1.00 0.00 C ATOM 773 SG CYS A 55 0.484 6.103 -5.258 1.00 0.00 S ATOM 0 H CYS A 55 1.669 4.782 -3.048 1.00 0.00 H new ATOM 0 HA CYS A 55 2.433 2.890 -5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.769 4.024 -6.436 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.103 3.764 -4.837 1.00 0.00 H new ATOM 778 N ARG A 56 3.619 4.464 -6.803 1.00 0.00 N ATOM 779 CA ARG A 56 4.621 5.204 -7.560 1.00 0.00 C ATOM 780 C ARG A 56 4.441 6.708 -7.377 1.00 0.00 C ATOM 781 O ARG A 56 5.381 7.416 -7.018 1.00 0.00 O ATOM 782 CB ARG A 56 4.536 4.846 -9.045 1.00 0.00 C ATOM 783 CG ARG A 56 5.495 5.638 -9.919 1.00 0.00 C ATOM 784 CD ARG A 56 6.924 5.140 -9.770 1.00 0.00 C ATOM 785 NE ARG A 56 7.862 5.921 -10.572 1.00 0.00 N ATOM 786 CZ ARG A 56 8.074 5.712 -11.866 1.00 0.00 C ATOM 787 NH1 ARG A 56 7.418 4.751 -12.502 1.00 0.00 N ATOM 788 NH2 ARG A 56 8.944 6.464 -12.527 1.00 0.00 N ATOM 0 H ARG A 56 3.193 3.690 -7.312 1.00 0.00 H new ATOM 0 HA ARG A 56 5.604 4.925 -7.181 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.742 3.782 -9.166 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.517 5.015 -9.393 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.188 5.560 -10.962 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.446 6.693 -9.651 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.217 5.187 -8.721 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.976 4.093 -10.069 1.00 0.00 H new ATOM 0 HE ARG A 56 8.383 6.668 -10.113 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.749 4.170 -11.997 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.583 4.593 -13.496 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.451 7.204 -12.041 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.106 6.302 -13.521 1.00 0.00 H new ATOM 802 N GLN A 57 3.227 7.188 -7.628 1.00 0.00 N ATOM 803 CA GLN A 57 2.924 8.607 -7.491 1.00 0.00 C ATOM 804 C GLN A 57 3.456 9.154 -6.171 1.00 0.00 C ATOM 805 O GLN A 57 4.050 10.232 -6.127 1.00 0.00 O ATOM 806 CB GLN A 57 1.414 8.839 -7.582 1.00 0.00 C ATOM 807 CG GLN A 57 0.904 8.979 -9.007 1.00 0.00 C ATOM 808 CD GLN A 57 -0.404 9.741 -9.086 1.00 0.00 C ATOM 809 OE1 GLN A 57 -0.536 10.831 -8.529 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.381 9.170 -9.782 1.00 0.00 N ATOM 0 H GLN A 57 2.438 6.615 -7.927 1.00 0.00 H new ATOM 0 HA GLN A 57 3.416 9.137 -8.306 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.898 8.009 -7.100 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.159 9.740 -7.024 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.655 9.490 -9.609 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.769 7.988 -9.440 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -1.228 8.265 -10.228 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.284 9.636 -9.871 1.00 0.00 H new ATOM 819 N CYS A 58 3.240 8.403 -5.096 1.00 0.00 N ATOM 820 CA CYS A 58 3.697 8.811 -3.773 1.00 0.00 C ATOM 821 C CYS A 58 5.211 8.664 -3.651 1.00 0.00 C ATOM 822 O CYS A 58 5.903 9.590 -3.227 1.00 0.00 O ATOM 823 CB CYS A 58 3.004 7.979 -2.692 1.00 0.00 C ATOM 824 SG CYS A 58 1.215 8.291 -2.546 1.00 0.00 S ATOM 0 H CYS A 58 2.751 7.508 -5.115 1.00 0.00 H new ATOM 0 HA CYS A 58 3.439 9.861 -3.635 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.161 6.922 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.477 8.184 -1.732 1.00 0.00 H new ATOM 829 N VAL A 59 5.719 7.495 -4.027 1.00 0.00 N ATOM 830 CA VAL A 59 7.150 7.226 -3.961 1.00 0.00 C ATOM 831 C VAL A 59 7.950 8.343 -4.623 1.00 0.00 C ATOM 832 O VAL A 59 8.874 8.897 -4.027 1.00 0.00 O ATOM 833 CB VAL A 59 7.502 5.888 -4.638 1.00 0.00 C ATOM 834 CG1 VAL A 59 9.002 5.643 -4.589 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.745 4.744 -3.981 1.00 0.00 C ATOM 0 H VAL A 59 5.160 6.719 -4.381 1.00 0.00 H new ATOM 0 HA VAL A 59 7.413 7.170 -2.905 1.00 0.00 H new ATOM 0 HB VAL A 59 7.201 5.940 -5.684 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.231 4.693 -5.072 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.520 6.449 -5.109 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.332 5.611 -3.551 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.005 3.806 -4.472 1.00 0.00 H new ATOM 0 HG22 VAL A 59 7.013 4.688 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.673 4.916 -4.074 1.00 0.00 H new ATOM 845 N PHE A 60 7.587 8.671 -5.858 1.00 0.00 N ATOM 846 CA PHE A 60 8.271 9.722 -6.602 1.00 0.00 C ATOM 847 C PHE A 60 8.205 11.050 -5.853 1.00 0.00 C ATOM 848 O PHE A 60 9.097 11.889 -5.975 1.00 0.00 O ATOM 849 CB PHE A 60 7.652 9.878 -7.993 1.00 0.00 C ATOM 850 CG PHE A 60 8.544 10.588 -8.970 1.00 0.00 C ATOM 851 CD1 PHE A 60 8.506 11.968 -9.087 1.00 0.00 C ATOM 852 CD2 PHE A 60 9.422 9.876 -9.772 1.00 0.00 C ATOM 853 CE1 PHE A 60 9.325 12.624 -9.986 1.00 0.00 C ATOM 854 CE2 PHE A 60 10.244 10.526 -10.672 1.00 0.00 C ATOM 855 CZ PHE A 60 10.196 11.902 -10.779 1.00 0.00 C ATOM 0 H PHE A 60 6.823 8.224 -6.365 1.00 0.00 H new ATOM 0 HA PHE A 60 9.317 9.435 -6.707 1.00 0.00 H new ATOM 0 HB2 PHE A 60 7.409 8.891 -8.386 1.00 0.00 H new ATOM 0 HB3 PHE A 60 6.714 10.426 -7.905 1.00 0.00 H new ATOM 0 HD1 PHE A 60 7.828 12.538 -8.468 1.00 0.00 H new ATOM 0 HD2 PHE A 60 9.464 8.800 -9.692 1.00 0.00 H new ATOM 0 HE1 PHE A 60 9.284 13.700 -10.069 1.00 0.00 H new ATOM 0 HE2 PHE A 60 10.923 9.959 -11.291 1.00 0.00 H new ATOM 0 HZ PHE A 60 10.838 12.413 -11.481 1.00 0.00 H new ATOM 865 N ALA A 61 7.142 11.232 -5.076 1.00 0.00 N ATOM 866 CA ALA A 61 6.960 12.455 -4.305 1.00 0.00 C ATOM 867 C ALA A 61 7.695 12.379 -2.972 1.00 0.00 C ATOM 868 O ALA A 61 7.135 12.699 -1.922 1.00 0.00 O ATOM 869 CB ALA A 61 5.479 12.721 -4.079 1.00 0.00 C ATOM 0 H ALA A 61 6.394 10.548 -4.964 1.00 0.00 H new ATOM 0 HA ALA A 61 7.383 13.281 -4.876 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.358 13.638 -3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.978 12.829 -5.041 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.039 11.887 -3.532 1.00 0.00 H new ATOM 875 N THR A 62 8.953 11.951 -3.018 1.00 0.00 N ATOM 876 CA THR A 62 9.764 11.831 -1.813 1.00 0.00 C ATOM 877 C THR A 62 10.846 12.904 -1.769 1.00 0.00 C ATOM 878 O THR A 62 11.360 13.326 -2.806 1.00 0.00 O ATOM 879 CB THR A 62 10.429 10.444 -1.720 1.00 0.00 C ATOM 880 OG1 THR A 62 11.022 10.271 -0.428 1.00 0.00 O ATOM 881 CG2 THR A 62 11.490 10.279 -2.797 1.00 0.00 C ATOM 0 H THR A 62 9.432 11.682 -3.877 1.00 0.00 H new ATOM 0 HA THR A 62 9.092 11.962 -0.965 1.00 0.00 H new ATOM 0 HB THR A 62 9.660 9.686 -1.871 1.00 0.00 H new ATOM 0 HG1 THR A 62 11.988 10.139 -0.527 1.00 0.00 H new ATOM 0 HG21 THR A 62 11.945 9.292 -2.711 1.00 0.00 H new ATOM 0 HG22 THR A 62 11.030 10.382 -3.780 1.00 0.00 H new ATOM 0 HG23 THR A 62 12.256 11.044 -2.673 1.00 0.00 H new ATOM 889 N THR A 63 11.189 13.343 -0.562 1.00 0.00 N ATOM 890 CA THR A 63 12.210 14.368 -0.383 1.00 0.00 C ATOM 891 C THR A 63 13.601 13.813 -0.665 1.00 0.00 C ATOM 892 O THR A 63 14.471 14.519 -1.177 1.00 0.00 O ATOM 893 CB THR A 63 12.180 14.947 1.044 1.00 0.00 C ATOM 894 OG1 THR A 63 13.284 15.839 1.233 1.00 0.00 O ATOM 895 CG2 THR A 63 12.236 13.835 2.081 1.00 0.00 C ATOM 0 H THR A 63 10.775 13.005 0.306 1.00 0.00 H new ATOM 0 HA THR A 63 11.988 15.163 -1.095 1.00 0.00 H new ATOM 0 HB THR A 63 11.246 15.493 1.172 1.00 0.00 H new ATOM 0 HG1 THR A 63 13.257 16.204 2.142 1.00 0.00 H new ATOM 0 HG21 THR A 63 12.214 14.268 3.081 1.00 0.00 H new ATOM 0 HG22 THR A 63 11.379 13.174 1.953 1.00 0.00 H new ATOM 0 HG23 THR A 63 13.156 13.265 1.953 1.00 0.00 H new ATOM 903 N THR A 64 13.807 12.543 -0.329 1.00 0.00 N ATOM 904 CA THR A 64 15.093 11.893 -0.545 1.00 0.00 C ATOM 905 C THR A 64 14.915 10.412 -0.856 1.00 0.00 C ATOM 906 O THR A 64 14.196 9.701 -0.153 1.00 0.00 O ATOM 907 CB THR A 64 16.011 12.042 0.683 1.00 0.00 C ATOM 908 OG1 THR A 64 15.283 11.742 1.878 1.00 0.00 O ATOM 909 CG2 THR A 64 16.577 13.452 0.767 1.00 0.00 C ATOM 0 H THR A 64 13.098 11.944 0.094 1.00 0.00 H new ATOM 0 HA THR A 64 15.557 12.387 -1.398 1.00 0.00 H new ATOM 0 HB THR A 64 16.839 11.341 0.578 1.00 0.00 H new ATOM 0 HG1 THR A 64 14.668 10.998 1.708 1.00 0.00 H new ATOM 0 HG21 THR A 64 17.222 13.534 1.642 1.00 0.00 H new ATOM 0 HG22 THR A 64 17.155 13.666 -0.132 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.759 14.168 0.851 1.00 0.00 H new ATOM 917 N LYS A 65 15.575 9.950 -1.913 1.00 0.00 N ATOM 918 CA LYS A 65 15.492 8.552 -2.317 1.00 0.00 C ATOM 919 C LYS A 65 16.428 7.687 -1.478 1.00 0.00 C ATOM 920 O LYS A 65 17.096 6.794 -1.999 1.00 0.00 O ATOM 921 CB LYS A 65 15.839 8.406 -3.800 1.00 0.00 C ATOM 922 CG LYS A 65 14.691 8.756 -4.731 1.00 0.00 C ATOM 923 CD LYS A 65 15.023 8.425 -6.176 1.00 0.00 C ATOM 924 CE LYS A 65 13.979 8.984 -7.130 1.00 0.00 C ATOM 925 NZ LYS A 65 14.412 8.877 -8.551 1.00 0.00 N ATOM 0 H LYS A 65 16.174 10.525 -2.506 1.00 0.00 H new ATOM 0 HA LYS A 65 14.469 8.213 -2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 65 16.690 9.047 -4.030 1.00 0.00 H new ATOM 0 HB3 LYS A 65 16.151 7.380 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 65 13.797 8.211 -4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 65 14.462 9.818 -4.644 1.00 0.00 H new ATOM 0 HD2 LYS A 65 16.002 8.832 -6.428 1.00 0.00 H new ATOM 0 HD3 LYS A 65 15.086 7.344 -6.297 1.00 0.00 H new ATOM 0 HE2 LYS A 65 13.040 8.448 -6.995 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.787 10.029 -6.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.673 9.269 -9.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 15.295 9.410 -8.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 14.571 7.878 -8.791 1.00 0.00 H new ATOM 939 N ARG A 66 16.468 7.957 -0.177 1.00 0.00 N ATOM 940 CA ARG A 66 17.322 7.203 0.733 1.00 0.00 C ATOM 941 C ARG A 66 17.071 7.616 2.181 1.00 0.00 C ATOM 942 O ARG A 66 16.308 8.543 2.449 1.00 0.00 O ATOM 943 CB ARG A 66 18.795 7.414 0.378 1.00 0.00 C ATOM 944 CG ARG A 66 19.289 8.826 0.649 1.00 0.00 C ATOM 945 CD ARG A 66 20.647 9.072 0.010 1.00 0.00 C ATOM 946 NE ARG A 66 20.556 9.183 -1.443 1.00 0.00 N ATOM 947 CZ ARG A 66 20.234 10.306 -2.076 1.00 0.00 C ATOM 948 NH1 ARG A 66 19.974 11.408 -1.387 1.00 0.00 N ATOM 949 NH2 ARG A 66 20.172 10.328 -3.401 1.00 0.00 N ATOM 0 H ARG A 66 15.919 8.692 0.270 1.00 0.00 H new ATOM 0 HA ARG A 66 17.079 6.146 0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 66 19.402 6.710 0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 66 18.943 7.182 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.568 9.546 0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 66 19.357 8.989 1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 66 21.079 9.986 0.417 1.00 0.00 H new ATOM 0 HD3 ARG A 66 21.323 8.257 0.270 1.00 0.00 H new ATOM 0 HE ARG A 66 20.750 8.353 -2.003 1.00 0.00 H new ATOM 0 HH11 ARG A 66 20.021 11.395 -0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 66 19.727 12.269 -1.876 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.372 9.482 -3.935 1.00 0.00 H new ATOM 0 HH22 ARG A 66 19.925 11.191 -3.886 1.00 0.00 H new TER 963 ARG A 66 HETATM 964 ZN ZN A 201 -4.353 -4.214 -12.725 1.00 0.00 ZN HETATM 965 ZN ZN A 401 -0.255 6.716 -3.073 1.00 0.00 ZN