USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.0994 (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 1:sc= 1.19 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0536 (180deg=-0.391) USER MOD Single : A 16 ASN : amide:sc= -0.0121 X(o=-0.012,f=-0.021) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 25 ASN : amide:sc= -2.27 X(o=-2.3,f=-2.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.509 X(o=-0.51,f=-0.14) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0.462 F(o=-1.3,f=0.46) USER MOD Single : A 36 THR OG1 : rot 54:sc= 0.828 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0797 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.853 -11.788 -12.720 1.00 0.00 N ATOM 2 CA GLY A 1 -12.228 -11.705 -13.178 1.00 0.00 C ATOM 3 C GLY A 1 -13.205 -11.478 -12.041 1.00 0.00 C ATOM 4 O GLY A 1 -12.804 -11.369 -10.882 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.281 -11.069 -13.207 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.818 -11.622 -11.694 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.473 -12.733 -12.931 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.319 -10.893 -13.899 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.490 -12.625 -13.700 1.00 0.00 H new ATOM 8 N SER A 2 -14.489 -11.404 -12.373 1.00 0.00 N ATOM 9 CA SER A 2 -15.526 -11.183 -11.372 1.00 0.00 C ATOM 10 C SER A 2 -16.630 -12.229 -11.492 1.00 0.00 C ATOM 11 O SER A 2 -17.582 -12.058 -12.254 1.00 0.00 O ATOM 12 CB SER A 2 -16.119 -9.780 -11.522 1.00 0.00 C ATOM 13 OG SER A 2 -16.817 -9.394 -10.351 1.00 0.00 O ATOM 0 H SER A 2 -14.837 -11.494 -13.328 1.00 0.00 H new ATOM 0 HA SER A 2 -15.069 -11.274 -10.386 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.322 -9.065 -11.727 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.795 -9.757 -12.377 1.00 0.00 H new ATOM 0 HG SER A 2 -17.185 -8.494 -10.471 1.00 0.00 H new ATOM 19 N SER A 3 -16.494 -13.313 -10.735 1.00 0.00 N ATOM 20 CA SER A 3 -17.477 -14.390 -10.758 1.00 0.00 C ATOM 21 C SER A 3 -18.327 -14.377 -9.491 1.00 0.00 C ATOM 22 O SER A 3 -18.002 -13.698 -8.518 1.00 0.00 O ATOM 23 CB SER A 3 -16.779 -15.743 -10.905 1.00 0.00 C ATOM 24 OG SER A 3 -15.997 -16.040 -9.760 1.00 0.00 O ATOM 0 H SER A 3 -15.713 -13.469 -10.098 1.00 0.00 H new ATOM 0 HA SER A 3 -18.132 -14.233 -11.615 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.523 -16.525 -11.054 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.144 -15.734 -11.791 1.00 0.00 H new ATOM 0 HG SER A 3 -15.562 -16.910 -9.877 1.00 0.00 H new ATOM 30 N GLY A 4 -19.419 -15.135 -9.511 1.00 0.00 N ATOM 31 CA GLY A 4 -20.300 -15.198 -8.359 1.00 0.00 C ATOM 32 C GLY A 4 -19.744 -16.071 -7.251 1.00 0.00 C ATOM 33 O GLY A 4 -20.460 -16.895 -6.682 1.00 0.00 O ATOM 0 H GLY A 4 -19.709 -15.707 -10.304 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.465 -14.191 -7.976 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.271 -15.584 -8.669 1.00 0.00 H new ATOM 37 N SER A 5 -18.463 -15.892 -6.945 1.00 0.00 N ATOM 38 CA SER A 5 -17.809 -16.674 -5.902 1.00 0.00 C ATOM 39 C SER A 5 -16.500 -16.019 -5.472 1.00 0.00 C ATOM 40 O SER A 5 -15.643 -15.716 -6.302 1.00 0.00 O ATOM 41 CB SER A 5 -17.544 -18.098 -6.393 1.00 0.00 C ATOM 42 OG SER A 5 -18.740 -18.857 -6.428 1.00 0.00 O ATOM 0 H SER A 5 -17.857 -15.212 -7.405 1.00 0.00 H new ATOM 0 HA SER A 5 -18.475 -16.713 -5.040 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.101 -18.066 -7.388 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.821 -18.583 -5.737 1.00 0.00 H new ATOM 0 HG SER A 5 -19.491 -18.297 -6.140 1.00 0.00 H new ATOM 48 N SER A 6 -16.353 -15.805 -4.169 1.00 0.00 N ATOM 49 CA SER A 6 -15.151 -15.183 -3.627 1.00 0.00 C ATOM 50 C SER A 6 -14.325 -16.193 -2.836 1.00 0.00 C ATOM 51 O SER A 6 -14.866 -16.990 -2.071 1.00 0.00 O ATOM 52 CB SER A 6 -15.522 -13.998 -2.732 1.00 0.00 C ATOM 53 OG SER A 6 -15.604 -12.799 -3.482 1.00 0.00 O ATOM 0 H SER A 6 -17.052 -16.053 -3.469 1.00 0.00 H new ATOM 0 HA SER A 6 -14.551 -14.824 -4.463 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.477 -14.192 -2.244 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.778 -13.887 -1.943 1.00 0.00 H new ATOM 0 HG SER A 6 -15.844 -12.057 -2.888 1.00 0.00 H new ATOM 59 N GLY A 7 -13.010 -16.153 -3.028 1.00 0.00 N ATOM 60 CA GLY A 7 -12.130 -17.070 -2.326 1.00 0.00 C ATOM 61 C GLY A 7 -10.882 -16.388 -1.802 1.00 0.00 C ATOM 62 O GLY A 7 -10.849 -15.933 -0.659 1.00 0.00 O ATOM 0 H GLY A 7 -12.538 -15.503 -3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.670 -17.522 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.843 -17.880 -2.997 1.00 0.00 H new ATOM 66 N SER A 8 -9.852 -16.319 -2.639 1.00 0.00 N ATOM 67 CA SER A 8 -8.593 -15.693 -2.251 1.00 0.00 C ATOM 68 C SER A 8 -8.840 -14.338 -1.594 1.00 0.00 C ATOM 69 O SER A 8 -9.869 -13.704 -1.821 1.00 0.00 O ATOM 70 CB SER A 8 -7.686 -15.523 -3.472 1.00 0.00 C ATOM 71 OG SER A 8 -8.370 -14.870 -4.528 1.00 0.00 O ATOM 0 H SER A 8 -9.864 -16.689 -3.590 1.00 0.00 H new ATOM 0 HA SER A 8 -8.100 -16.343 -1.528 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.803 -14.947 -3.196 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.337 -16.499 -3.809 1.00 0.00 H new ATOM 0 HG SER A 8 -7.769 -14.772 -5.296 1.00 0.00 H new ATOM 77 N GLY A 9 -7.886 -13.901 -0.778 1.00 0.00 N ATOM 78 CA GLY A 9 -8.017 -12.624 -0.100 1.00 0.00 C ATOM 79 C GLY A 9 -6.786 -11.754 -0.258 1.00 0.00 C ATOM 80 O GLY A 9 -6.021 -11.574 0.689 1.00 0.00 O ATOM 0 H GLY A 9 -7.025 -14.408 -0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.885 -12.095 -0.493 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.202 -12.796 0.960 1.00 0.00 H new ATOM 84 N GLU A 10 -6.594 -11.215 -1.457 1.00 0.00 N ATOM 85 CA GLU A 10 -5.445 -10.361 -1.736 1.00 0.00 C ATOM 86 C GLU A 10 -5.820 -8.887 -1.611 1.00 0.00 C ATOM 87 O GLU A 10 -6.898 -8.470 -2.037 1.00 0.00 O ATOM 88 CB GLU A 10 -4.899 -10.644 -3.137 1.00 0.00 C ATOM 89 CG GLU A 10 -5.931 -10.468 -4.239 1.00 0.00 C ATOM 90 CD GLU A 10 -5.342 -10.655 -5.624 1.00 0.00 C ATOM 91 OE1 GLU A 10 -4.169 -10.280 -5.826 1.00 0.00 O ATOM 92 OE2 GLU A 10 -6.056 -11.178 -6.505 1.00 0.00 O ATOM 0 H GLU A 10 -7.219 -11.354 -2.251 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.671 -10.584 -1.001 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.056 -9.980 -3.330 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.515 -11.664 -3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.740 -11.184 -4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.369 -9.473 -4.166 1.00 0.00 H new ATOM 99 N LYS A 11 -4.923 -8.102 -1.025 1.00 0.00 N ATOM 100 CA LYS A 11 -5.156 -6.674 -0.844 1.00 0.00 C ATOM 101 C LYS A 11 -4.726 -5.892 -2.081 1.00 0.00 C ATOM 102 O LYS A 11 -3.836 -6.303 -2.826 1.00 0.00 O ATOM 103 CB LYS A 11 -4.400 -6.164 0.384 1.00 0.00 C ATOM 104 CG LYS A 11 -5.046 -6.555 1.702 1.00 0.00 C ATOM 105 CD LYS A 11 -4.020 -6.658 2.818 1.00 0.00 C ATOM 106 CE LYS A 11 -4.432 -7.685 3.861 1.00 0.00 C ATOM 107 NZ LYS A 11 -3.932 -9.047 3.527 1.00 0.00 N ATOM 0 H LYS A 11 -4.026 -8.431 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.225 -6.522 -0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.381 -6.551 0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.330 -5.078 0.332 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.803 -5.818 1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.558 -7.511 1.588 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.052 -6.932 2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.898 -5.684 3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.048 -7.386 4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.519 -7.707 3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.234 -9.718 4.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.319 -9.343 2.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.893 -9.033 3.477 1.00 0.00 H new ATOM 121 N PRO A 12 -5.368 -4.736 -2.304 1.00 0.00 N ATOM 122 CA PRO A 12 -5.067 -3.871 -3.448 1.00 0.00 C ATOM 123 C PRO A 12 -3.702 -3.201 -3.325 1.00 0.00 C ATOM 124 O PRO A 12 -3.293 -2.439 -4.201 1.00 0.00 O ATOM 125 CB PRO A 12 -6.182 -2.823 -3.405 1.00 0.00 C ATOM 126 CG PRO A 12 -6.610 -2.784 -1.978 1.00 0.00 C ATOM 127 CD PRO A 12 -6.439 -4.184 -1.456 1.00 0.00 C ATOM 0 HA PRO A 12 -5.026 -4.431 -4.382 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.823 -1.849 -3.737 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.009 -3.098 -4.059 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.005 -2.079 -1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.647 -2.459 -1.890 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.160 -4.189 -0.402 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.359 -4.761 -1.545 1.00 0.00 H new ATOM 135 N TYR A 13 -3.003 -3.491 -2.234 1.00 0.00 N ATOM 136 CA TYR A 13 -1.685 -2.915 -1.995 1.00 0.00 C ATOM 137 C TYR A 13 -0.654 -4.007 -1.723 1.00 0.00 C ATOM 138 O TYR A 13 -0.678 -4.653 -0.675 1.00 0.00 O ATOM 139 CB TYR A 13 -1.736 -1.941 -0.817 1.00 0.00 C ATOM 140 CG TYR A 13 -2.752 -0.835 -0.989 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.416 0.350 -1.632 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.049 -0.975 -0.510 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.341 1.363 -1.792 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.981 0.032 -0.666 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.622 1.200 -1.307 1.00 0.00 C ATOM 146 OH TYR A 13 -5.546 2.207 -1.465 1.00 0.00 O ATOM 0 H TYR A 13 -3.327 -4.122 -1.501 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.386 -2.373 -2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.966 -2.496 0.093 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.749 -1.498 -0.679 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.414 0.481 -2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.333 -1.887 -0.007 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.063 2.278 -2.294 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.985 -0.094 -0.289 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.399 1.933 -1.069 1.00 0.00 H new ATOM 156 N LYS A 14 0.251 -4.208 -2.675 1.00 0.00 N ATOM 157 CA LYS A 14 1.292 -5.219 -2.540 1.00 0.00 C ATOM 158 C LYS A 14 2.593 -4.751 -3.185 1.00 0.00 C ATOM 159 O LYS A 14 2.649 -4.518 -4.393 1.00 0.00 O ATOM 160 CB LYS A 14 0.840 -6.535 -3.176 1.00 0.00 C ATOM 161 CG LYS A 14 1.965 -7.538 -3.364 1.00 0.00 C ATOM 162 CD LYS A 14 1.439 -8.883 -3.838 1.00 0.00 C ATOM 163 CE LYS A 14 2.511 -9.673 -4.573 1.00 0.00 C ATOM 164 NZ LYS A 14 2.871 -9.043 -5.874 1.00 0.00 N ATOM 0 H LYS A 14 0.284 -3.683 -3.549 1.00 0.00 H new ATOM 0 HA LYS A 14 1.471 -5.379 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.066 -6.983 -2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.387 -6.324 -4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.682 -7.151 -4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.500 -7.667 -2.423 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.084 -9.458 -2.983 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.584 -8.729 -4.496 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.400 -9.747 -3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.158 -10.689 -4.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.281 -9.760 -6.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.018 -8.642 -6.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.566 -8.286 -5.713 1.00 0.00 H new ATOM 178 N CYS A 15 3.636 -4.616 -2.373 1.00 0.00 N ATOM 179 CA CYS A 15 4.936 -4.177 -2.865 1.00 0.00 C ATOM 180 C CYS A 15 5.506 -5.178 -3.866 1.00 0.00 C ATOM 181 O CYS A 15 5.492 -6.385 -3.629 1.00 0.00 O ATOM 182 CB CYS A 15 5.910 -3.995 -1.699 1.00 0.00 C ATOM 183 SG CYS A 15 7.585 -3.482 -2.202 1.00 0.00 S ATOM 0 H CYS A 15 3.606 -4.804 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 15 4.801 -3.221 -3.371 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.504 -3.251 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.979 -4.933 -1.147 1.00 0.00 H new ATOM 188 N ASN A 16 6.006 -4.666 -4.986 1.00 0.00 N ATOM 189 CA ASN A 16 6.580 -5.515 -6.024 1.00 0.00 C ATOM 190 C ASN A 16 8.077 -5.709 -5.801 1.00 0.00 C ATOM 191 O ASN A 16 8.647 -6.723 -6.204 1.00 0.00 O ATOM 192 CB ASN A 16 6.334 -4.904 -7.405 1.00 0.00 C ATOM 193 CG ASN A 16 7.095 -5.626 -8.501 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.177 -5.200 -8.904 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.530 -6.725 -8.987 1.00 0.00 N ATOM 0 H ASN A 16 6.025 -3.668 -5.198 1.00 0.00 H new ATOM 0 HA ASN A 16 6.093 -6.489 -5.973 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.267 -4.933 -7.627 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.629 -3.855 -7.393 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.995 -7.254 -9.725 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.631 -7.041 -8.622 1.00 0.00 H new ATOM 202 N GLU A 17 8.706 -4.731 -5.157 1.00 0.00 N ATOM 203 CA GLU A 17 10.136 -4.796 -4.882 1.00 0.00 C ATOM 204 C GLU A 17 10.498 -6.105 -4.186 1.00 0.00 C ATOM 205 O GLU A 17 11.315 -6.881 -4.684 1.00 0.00 O ATOM 206 CB GLU A 17 10.565 -3.610 -4.015 1.00 0.00 C ATOM 207 CG GLU A 17 12.070 -3.402 -3.968 1.00 0.00 C ATOM 208 CD GLU A 17 12.576 -2.546 -5.112 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.950 -2.566 -6.192 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.600 -1.854 -4.927 1.00 0.00 O ATOM 0 H GLU A 17 8.248 -3.885 -4.816 1.00 0.00 H new ATOM 0 HA GLU A 17 10.665 -4.752 -5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.093 -2.704 -4.395 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.196 -3.760 -3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.339 -2.933 -3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.568 -4.371 -3.996 1.00 0.00 H new ATOM 217 N CYS A 18 9.885 -6.344 -3.032 1.00 0.00 N ATOM 218 CA CYS A 18 10.141 -7.558 -2.266 1.00 0.00 C ATOM 219 C CYS A 18 8.963 -8.523 -2.365 1.00 0.00 C ATOM 220 O CYS A 18 9.144 -9.717 -2.598 1.00 0.00 O ATOM 221 CB CYS A 18 10.410 -7.213 -0.800 1.00 0.00 C ATOM 222 SG CYS A 18 9.042 -6.334 0.021 1.00 0.00 S ATOM 0 H CYS A 18 9.207 -5.712 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 18 11.022 -8.044 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.616 -8.133 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.309 -6.599 -0.741 1.00 0.00 H new ATOM 227 N GLY A 19 7.756 -7.994 -2.188 1.00 0.00 N ATOM 228 CA GLY A 19 6.566 -8.822 -2.261 1.00 0.00 C ATOM 229 C GLY A 19 5.752 -8.781 -0.983 1.00 0.00 C ATOM 230 O GLY A 19 5.269 -9.811 -0.512 1.00 0.00 O ATOM 0 H GLY A 19 7.581 -7.008 -1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.946 -8.489 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.856 -9.852 -2.471 1.00 0.00 H new ATOM 234 N LYS A 20 5.599 -7.588 -0.419 1.00 0.00 N ATOM 235 CA LYS A 20 4.837 -7.415 0.812 1.00 0.00 C ATOM 236 C LYS A 20 3.379 -7.085 0.509 1.00 0.00 C ATOM 237 O LYS A 20 3.053 -6.610 -0.579 1.00 0.00 O ATOM 238 CB LYS A 20 5.455 -6.306 1.667 1.00 0.00 C ATOM 239 CG LYS A 20 5.254 -6.504 3.159 1.00 0.00 C ATOM 240 CD LYS A 20 6.391 -7.303 3.774 1.00 0.00 C ATOM 241 CE LYS A 20 5.933 -8.064 5.009 1.00 0.00 C ATOM 242 NZ LYS A 20 6.100 -7.258 6.250 1.00 0.00 N ATOM 0 H LYS A 20 5.993 -6.726 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 20 4.871 -8.354 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.523 -6.250 1.457 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.022 -5.349 1.374 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.184 -5.533 3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.310 -7.019 3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.784 -8.004 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.207 -6.631 4.041 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.886 -8.344 4.896 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.502 -8.989 5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.777 -7.811 7.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.103 -7.012 6.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.537 -6.387 6.177 1.00 0.00 H new ATOM 256 N VAL A 21 2.506 -7.339 1.478 1.00 0.00 N ATOM 257 CA VAL A 21 1.083 -7.067 1.316 1.00 0.00 C ATOM 258 C VAL A 21 0.557 -6.194 2.449 1.00 0.00 C ATOM 259 O VAL A 21 0.903 -6.395 3.614 1.00 0.00 O ATOM 260 CB VAL A 21 0.264 -8.371 1.265 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.219 -8.065 1.122 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.746 -9.258 0.127 1.00 0.00 C ATOM 0 H VAL A 21 2.759 -7.733 2.384 1.00 0.00 H new ATOM 0 HA VAL A 21 0.969 -6.537 0.370 1.00 0.00 H new ATOM 0 HB VAL A 21 0.411 -8.909 2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.781 -8.998 1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.552 -7.472 1.974 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.388 -7.505 0.202 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.157 -10.175 0.106 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.631 -8.730 -0.820 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.797 -9.506 0.279 1.00 0.00 H new ATOM 272 N PHE A 22 -0.281 -5.223 2.101 1.00 0.00 N ATOM 273 CA PHE A 22 -0.854 -4.317 3.090 1.00 0.00 C ATOM 274 C PHE A 22 -2.323 -4.037 2.784 1.00 0.00 C ATOM 275 O PHE A 22 -2.773 -4.192 1.648 1.00 0.00 O ATOM 276 CB PHE A 22 -0.070 -3.004 3.126 1.00 0.00 C ATOM 277 CG PHE A 22 1.416 -3.190 3.006 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.001 -3.425 1.772 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.227 -3.129 4.127 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.368 -3.596 1.659 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.595 -3.299 4.020 1.00 0.00 C ATOM 282 CZ PHE A 22 4.165 -3.534 2.784 1.00 0.00 C ATOM 0 H PHE A 22 -0.578 -5.043 1.142 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.789 -4.797 4.066 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.414 -2.362 2.315 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.289 -2.485 4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.382 -3.475 0.889 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.786 -2.947 5.096 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.812 -3.778 0.691 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.217 -3.248 4.902 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.233 -3.669 2.698 1.00 0.00 H new ATOM 292 N THR A 23 -3.066 -3.625 3.806 1.00 0.00 N ATOM 293 CA THR A 23 -4.484 -3.325 3.648 1.00 0.00 C ATOM 294 C THR A 23 -4.696 -1.875 3.229 1.00 0.00 C ATOM 295 O THR A 23 -5.549 -1.580 2.393 1.00 0.00 O ATOM 296 CB THR A 23 -5.262 -3.590 4.950 1.00 0.00 C ATOM 297 OG1 THR A 23 -6.648 -3.283 4.764 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.703 -2.758 6.094 1.00 0.00 C ATOM 0 H THR A 23 -2.710 -3.491 4.752 1.00 0.00 H new ATOM 0 HA THR A 23 -4.862 -3.985 2.867 1.00 0.00 H new ATOM 0 HB THR A 23 -5.154 -4.645 5.202 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.136 -3.456 5.596 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.269 -2.962 7.003 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.656 -3.015 6.253 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.783 -1.699 5.847 1.00 0.00 H new ATOM 306 N GLN A 24 -3.913 -0.974 3.814 1.00 0.00 N ATOM 307 CA GLN A 24 -4.016 0.446 3.500 1.00 0.00 C ATOM 308 C GLN A 24 -2.757 0.940 2.795 1.00 0.00 C ATOM 309 O GLN A 24 -1.666 0.417 3.014 1.00 0.00 O ATOM 310 CB GLN A 24 -4.252 1.256 4.776 1.00 0.00 C ATOM 311 CG GLN A 24 -5.564 0.928 5.471 1.00 0.00 C ATOM 312 CD GLN A 24 -6.729 1.731 4.927 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.690 2.215 3.795 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.775 1.876 5.731 1.00 0.00 N ATOM 0 H GLN A 24 -3.201 -1.202 4.508 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.864 0.584 2.829 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.429 1.076 5.468 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.236 2.318 4.531 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.776 -0.135 5.357 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.463 1.120 6.539 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.765 1.458 6.661 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.589 2.405 5.419 1.00 0.00 H new ATOM 323 N ASN A 25 -2.918 1.952 1.948 1.00 0.00 N ATOM 324 CA ASN A 25 -1.794 2.516 1.210 1.00 0.00 C ATOM 325 C ASN A 25 -0.731 3.053 2.164 1.00 0.00 C ATOM 326 O ASN A 25 0.455 2.760 2.016 1.00 0.00 O ATOM 327 CB ASN A 25 -2.275 3.635 0.284 1.00 0.00 C ATOM 328 CG ASN A 25 -1.240 4.009 -0.758 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.428 3.768 -1.951 1.00 0.00 O ATOM 330 ND2 ASN A 25 -0.138 4.601 -0.312 1.00 0.00 N ATOM 0 H ASN A 25 -3.815 2.398 1.756 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.351 1.721 0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.192 3.321 -0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.521 4.514 0.879 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.594 4.875 -0.967 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.024 4.782 0.685 1.00 0.00 H new ATOM 337 N SER A 26 -1.165 3.838 3.144 1.00 0.00 N ATOM 338 CA SER A 26 -0.251 4.418 4.121 1.00 0.00 C ATOM 339 C SER A 26 0.778 3.389 4.580 1.00 0.00 C ATOM 340 O SER A 26 1.943 3.718 4.806 1.00 0.00 O ATOM 341 CB SER A 26 -1.030 4.950 5.326 1.00 0.00 C ATOM 342 OG SER A 26 -0.152 5.347 6.366 1.00 0.00 O ATOM 0 H SER A 26 -2.144 4.087 3.283 1.00 0.00 H new ATOM 0 HA SER A 26 0.276 5.245 3.644 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.644 5.797 5.021 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.709 4.180 5.693 1.00 0.00 H new ATOM 0 HG SER A 26 -0.674 5.684 7.124 1.00 0.00 H new ATOM 348 N HIS A 27 0.338 2.142 4.715 1.00 0.00 N ATOM 349 CA HIS A 27 1.221 1.064 5.147 1.00 0.00 C ATOM 350 C HIS A 27 2.228 0.717 4.055 1.00 0.00 C ATOM 351 O HIS A 27 3.400 0.461 4.336 1.00 0.00 O ATOM 352 CB HIS A 27 0.404 -0.175 5.515 1.00 0.00 C ATOM 353 CG HIS A 27 -0.701 0.103 6.488 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.675 -0.820 6.804 1.00 0.00 N ATOM 355 CD2 HIS A 27 -0.980 1.208 7.217 1.00 0.00 C ATOM 356 CE1 HIS A 27 -2.508 -0.294 7.684 1.00 0.00 C ATOM 357 NE2 HIS A 27 -2.108 0.937 7.952 1.00 0.00 N ATOM 0 H HIS A 27 -0.623 1.853 4.532 1.00 0.00 H new ATOM 0 HA HIS A 27 1.768 1.405 6.026 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.022 -0.602 4.607 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.070 -0.926 5.939 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.420 2.131 7.220 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.369 -0.786 8.112 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.563 1.581 8.599 1.00 0.00 H new ATOM 365 N LEU A 28 1.765 0.709 2.810 1.00 0.00 N ATOM 366 CA LEU A 28 2.626 0.393 1.675 1.00 0.00 C ATOM 367 C LEU A 28 3.605 1.530 1.401 1.00 0.00 C ATOM 368 O LEU A 28 4.817 1.370 1.551 1.00 0.00 O ATOM 369 CB LEU A 28 1.781 0.120 0.430 1.00 0.00 C ATOM 370 CG LEU A 28 2.541 0.059 -0.896 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.491 -1.128 -0.913 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.569 -0.017 -2.065 1.00 0.00 C ATOM 0 H LEU A 28 0.798 0.918 2.560 1.00 0.00 H new ATOM 0 HA LEU A 28 3.198 -0.502 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.258 -0.826 0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.020 0.897 0.354 1.00 0.00 H new ATOM 0 HG LEU A 28 3.130 0.971 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.023 -1.155 -1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.209 -1.031 -0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.923 -2.050 -0.789 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.127 -0.060 -3.000 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.953 -0.911 -1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.929 0.866 -2.064 1.00 0.00 H new ATOM 384 N THR A 29 3.072 2.680 1.000 1.00 0.00 N ATOM 385 CA THR A 29 3.897 3.844 0.706 1.00 0.00 C ATOM 386 C THR A 29 5.024 3.990 1.723 1.00 0.00 C ATOM 387 O THR A 29 6.146 4.352 1.372 1.00 0.00 O ATOM 388 CB THR A 29 3.061 5.137 0.694 1.00 0.00 C ATOM 389 OG1 THR A 29 3.906 6.265 0.438 1.00 0.00 O ATOM 390 CG2 THR A 29 2.340 5.328 2.020 1.00 0.00 C ATOM 0 H THR A 29 2.071 2.830 0.871 1.00 0.00 H new ATOM 0 HA THR A 29 4.323 3.687 -0.285 1.00 0.00 H new ATOM 0 HB THR A 29 2.316 5.054 -0.098 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.366 7.083 0.431 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.756 6.248 1.987 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.676 4.482 2.198 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.071 5.391 2.826 1.00 0.00 H new ATOM 398 N ASN A 30 4.717 3.705 2.984 1.00 0.00 N ATOM 399 CA ASN A 30 5.704 3.805 4.053 1.00 0.00 C ATOM 400 C ASN A 30 6.754 2.705 3.928 1.00 0.00 C ATOM 401 O ASN A 30 7.955 2.968 3.984 1.00 0.00 O ATOM 402 CB ASN A 30 5.020 3.720 5.418 1.00 0.00 C ATOM 403 CG ASN A 30 4.529 5.070 5.905 1.00 0.00 C ATOM 404 OD1 ASN A 30 5.360 5.756 6.682 1.00 0.00 O flip ATOM 405 ND2 ASN A 30 3.418 5.492 5.584 1.00 0.00 N flip ATOM 0 H ASN A 30 3.792 3.403 3.291 1.00 0.00 H new ATOM 0 HA ASN A 30 6.202 4.770 3.964 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.178 3.031 5.357 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.718 3.306 6.146 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.813 4.931 4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.103 6.403 5.917 1.00 0.00 H new ATOM 412 N HIS A 31 6.291 1.470 3.758 1.00 0.00 N ATOM 413 CA HIS A 31 7.190 0.329 3.623 1.00 0.00 C ATOM 414 C HIS A 31 8.336 0.650 2.669 1.00 0.00 C ATOM 415 O HIS A 31 9.506 0.603 3.051 1.00 0.00 O ATOM 416 CB HIS A 31 6.422 -0.895 3.124 1.00 0.00 C ATOM 417 CG HIS A 31 7.303 -1.959 2.545 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.899 -2.941 3.308 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.687 -2.192 1.268 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.612 -3.731 2.525 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.500 -3.299 1.282 1.00 0.00 N ATOM 0 H HIS A 31 5.300 1.234 3.711 1.00 0.00 H new ATOM 0 HA HIS A 31 7.610 0.110 4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.851 -1.318 3.951 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.703 -0.579 2.368 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.804 -3.042 4.319 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.406 -1.615 0.399 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.189 -4.585 2.847 1.00 0.00 H new ATOM 429 N TRP A 32 7.993 0.974 1.428 1.00 0.00 N ATOM 430 CA TRP A 32 8.994 1.301 0.419 1.00 0.00 C ATOM 431 C TRP A 32 10.181 2.026 1.045 1.00 0.00 C ATOM 432 O TRP A 32 11.318 1.873 0.599 1.00 0.00 O ATOM 433 CB TRP A 32 8.376 2.165 -0.681 1.00 0.00 C ATOM 434 CG TRP A 32 7.769 1.365 -1.794 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.641 0.598 -1.732 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.260 1.252 -3.134 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.401 0.015 -2.953 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.379 0.401 -3.830 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.357 1.787 -3.815 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.564 0.074 -5.171 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.539 1.462 -5.145 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.646 0.613 -5.812 1.00 0.00 C ATOM 0 H TRP A 32 7.030 1.017 1.096 1.00 0.00 H new ATOM 0 HA TRP A 32 9.351 0.369 -0.018 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.610 2.805 -0.243 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.143 2.822 -1.092 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.028 0.469 -0.853 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.621 -0.605 -3.171 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.050 2.443 -3.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.878 -0.582 -5.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.384 1.869 -5.680 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.815 0.379 -6.853 1.00 0.00 H new ATOM 453 N ARG A 33 9.909 2.815 2.079 1.00 0.00 N ATOM 454 CA ARG A 33 10.955 3.564 2.765 1.00 0.00 C ATOM 455 C ARG A 33 12.214 2.717 2.924 1.00 0.00 C ATOM 456 O ARG A 33 13.309 3.141 2.552 1.00 0.00 O ATOM 457 CB ARG A 33 10.463 4.028 4.137 1.00 0.00 C ATOM 458 CG ARG A 33 9.410 5.122 4.069 1.00 0.00 C ATOM 459 CD ARG A 33 10.042 6.505 4.086 1.00 0.00 C ATOM 460 NE ARG A 33 10.338 6.988 2.740 1.00 0.00 N ATOM 461 CZ ARG A 33 10.721 8.232 2.473 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.854 9.113 3.455 1.00 0.00 N ATOM 463 NH2 ARG A 33 10.973 8.596 1.223 1.00 0.00 N ATOM 0 H ARG A 33 8.973 2.952 2.460 1.00 0.00 H new ATOM 0 HA ARG A 33 11.199 4.437 2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.052 3.173 4.674 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.313 4.389 4.715 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.818 5.003 3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.726 5.023 4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.370 7.205 4.583 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.961 6.476 4.671 1.00 0.00 H new ATOM 0 HE ARG A 33 10.246 6.335 1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.662 8.836 4.418 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.148 10.067 3.248 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.873 7.921 0.465 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.267 9.551 1.019 1.00 0.00 H new ATOM 477 N ILE A 34 12.051 1.521 3.478 1.00 0.00 N ATOM 478 CA ILE A 34 13.174 0.615 3.685 1.00 0.00 C ATOM 479 C ILE A 34 13.890 0.317 2.372 1.00 0.00 C ATOM 480 O ILE A 34 15.107 0.135 2.343 1.00 0.00 O ATOM 481 CB ILE A 34 12.718 -0.711 4.321 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.767 -1.453 3.379 1.00 0.00 C ATOM 483 CG2 ILE A 34 12.050 -0.454 5.663 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.468 -2.412 2.443 1.00 0.00 C ATOM 0 H ILE A 34 11.152 1.156 3.792 1.00 0.00 H new ATOM 0 HA ILE A 34 13.862 1.117 4.365 1.00 0.00 H new ATOM 0 HB ILE A 34 13.595 -1.337 4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.038 -2.005 3.973 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.211 -0.724 2.789 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.734 -1.401 6.099 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.756 0.036 6.333 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.181 0.188 5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.732 -2.902 1.806 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.177 -1.863 1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.001 -3.164 3.025 1.00 0.00 H new ATOM 496 N HIS A 35 13.125 0.271 1.285 1.00 0.00 N ATOM 497 CA HIS A 35 13.686 -0.002 -0.033 1.00 0.00 C ATOM 498 C HIS A 35 14.464 1.203 -0.553 1.00 0.00 C ATOM 499 O HIS A 35 15.524 1.056 -1.163 1.00 0.00 O ATOM 500 CB HIS A 35 12.576 -0.370 -1.018 1.00 0.00 C ATOM 501 CG HIS A 35 12.048 -1.759 -0.833 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.862 -2.869 -0.751 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.779 -2.216 -0.712 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.117 -3.948 -0.590 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.849 -3.579 -0.562 1.00 0.00 N ATOM 0 H HIS A 35 12.116 0.419 1.292 1.00 0.00 H new ATOM 0 HA HIS A 35 14.373 -0.844 0.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.755 0.339 -0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.955 -0.266 -2.035 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.880 -2.859 -0.806 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.879 -1.619 -0.730 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.483 -4.960 -0.497 1.00 0.00 H new ATOM 513 N THR A 36 13.930 2.396 -0.310 1.00 0.00 N ATOM 514 CA THR A 36 14.573 3.626 -0.754 1.00 0.00 C ATOM 515 C THR A 36 15.706 4.025 0.184 1.00 0.00 C ATOM 516 O THR A 36 15.525 4.857 1.072 1.00 0.00 O ATOM 517 CB THR A 36 13.563 4.786 -0.844 1.00 0.00 C ATOM 518 OG1 THR A 36 12.959 5.010 0.434 1.00 0.00 O ATOM 519 CG2 THR A 36 12.485 4.487 -1.875 1.00 0.00 C ATOM 0 H THR A 36 13.053 2.536 0.192 1.00 0.00 H new ATOM 0 HA THR A 36 14.980 3.430 -1.746 1.00 0.00 H new ATOM 0 HB THR A 36 14.100 5.683 -1.153 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.658 5.146 1.107 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.784 5.320 -1.920 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.946 4.347 -2.853 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.952 3.579 -1.591 1.00 0.00 H new ATOM 527 N GLY A 37 16.875 3.427 -0.019 1.00 0.00 N ATOM 528 CA GLY A 37 18.021 3.734 0.817 1.00 0.00 C ATOM 529 C GLY A 37 19.045 2.616 0.831 1.00 0.00 C ATOM 530 O GLY A 37 20.238 2.857 0.650 1.00 0.00 O ATOM 0 H GLY A 37 17.050 2.735 -0.748 1.00 0.00 H new ATOM 0 HA2 GLY A 37 18.492 4.650 0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 37 17.683 3.926 1.835 1.00 0.00 H new ATOM 534 N GLU A 38 18.578 1.390 1.047 1.00 0.00 N ATOM 535 CA GLU A 38 19.463 0.232 1.087 1.00 0.00 C ATOM 536 C GLU A 38 19.827 -0.223 -0.324 1.00 0.00 C ATOM 537 O GLU A 38 19.798 -1.414 -0.632 1.00 0.00 O ATOM 538 CB GLU A 38 18.801 -0.917 1.850 1.00 0.00 C ATOM 539 CG GLU A 38 19.790 -1.934 2.395 1.00 0.00 C ATOM 540 CD GLU A 38 19.151 -2.903 3.372 1.00 0.00 C ATOM 541 OE1 GLU A 38 17.996 -3.312 3.133 1.00 0.00 O ATOM 542 OE2 GLU A 38 19.808 -3.253 4.375 1.00 0.00 O ATOM 0 H GLU A 38 17.593 1.173 1.197 1.00 0.00 H new ATOM 0 HA GLU A 38 20.377 0.523 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 38 18.221 -0.507 2.677 1.00 0.00 H new ATOM 0 HB3 GLU A 38 18.098 -1.424 1.189 1.00 0.00 H new ATOM 0 HG2 GLU A 38 20.225 -2.493 1.566 1.00 0.00 H new ATOM 0 HG3 GLU A 38 20.608 -1.411 2.890 1.00 0.00 H new ATOM 549 N LYS A 39 20.169 0.736 -1.178 1.00 0.00 N ATOM 550 CA LYS A 39 20.540 0.437 -2.556 1.00 0.00 C ATOM 551 C LYS A 39 21.792 1.208 -2.963 1.00 0.00 C ATOM 552 O LYS A 39 21.796 1.964 -3.934 1.00 0.00 O ATOM 553 CB LYS A 39 19.387 0.779 -3.502 1.00 0.00 C ATOM 554 CG LYS A 39 19.520 0.147 -4.877 1.00 0.00 C ATOM 555 CD LYS A 39 18.165 -0.031 -5.542 1.00 0.00 C ATOM 556 CE LYS A 39 18.237 -1.018 -6.697 1.00 0.00 C ATOM 557 NZ LYS A 39 16.933 -1.136 -7.407 1.00 0.00 N ATOM 0 H LYS A 39 20.197 1.727 -0.940 1.00 0.00 H new ATOM 0 HA LYS A 39 20.754 -0.630 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 39 18.450 0.454 -3.051 1.00 0.00 H new ATOM 0 HB3 LYS A 39 19.328 1.862 -3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.156 0.771 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 39 20.012 -0.821 -4.787 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.441 -0.382 -4.807 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.808 0.932 -5.907 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.006 -0.699 -7.400 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.536 -1.996 -6.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.023 -1.818 -8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.204 -1.465 -6.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.660 -0.208 -7.788 1.00 0.00 H new ATOM 571 N PRO A 40 22.880 1.014 -2.204 1.00 0.00 N ATOM 572 CA PRO A 40 24.158 1.681 -2.467 1.00 0.00 C ATOM 573 C PRO A 40 24.830 1.166 -3.736 1.00 0.00 C ATOM 574 O PRO A 40 25.932 1.592 -4.082 1.00 0.00 O ATOM 575 CB PRO A 40 25.000 1.334 -1.237 1.00 0.00 C ATOM 576 CG PRO A 40 24.419 0.060 -0.727 1.00 0.00 C ATOM 577 CD PRO A 40 22.947 0.127 -1.030 1.00 0.00 C ATOM 0 HA PRO A 40 24.033 2.752 -2.626 1.00 0.00 H new ATOM 0 HB2 PRO A 40 26.051 1.213 -1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 40 24.947 2.122 -0.486 1.00 0.00 H new ATOM 0 HG2 PRO A 40 24.879 -0.801 -1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 40 24.593 -0.047 0.344 1.00 0.00 H new ATOM 0 HD2 PRO A 40 22.536 -0.859 -1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 40 22.382 0.530 -0.189 1.00 0.00 H new ATOM 585 N SER A 41 24.159 0.249 -4.425 1.00 0.00 N ATOM 586 CA SER A 41 24.694 -0.326 -5.654 1.00 0.00 C ATOM 587 C SER A 41 24.270 0.495 -6.867 1.00 0.00 C ATOM 588 O SER A 41 23.233 1.158 -6.851 1.00 0.00 O ATOM 589 CB SER A 41 24.221 -1.773 -5.812 1.00 0.00 C ATOM 590 OG SER A 41 22.901 -1.825 -6.324 1.00 0.00 O ATOM 0 H SER A 41 23.244 -0.112 -4.154 1.00 0.00 H new ATOM 0 HA SER A 41 25.782 -0.311 -5.590 1.00 0.00 H new ATOM 0 HB2 SER A 41 24.895 -2.308 -6.481 1.00 0.00 H new ATOM 0 HB3 SER A 41 24.260 -2.279 -4.847 1.00 0.00 H new ATOM 0 HG SER A 41 22.623 -2.760 -6.417 1.00 0.00 H new ATOM 596 N GLY A 42 25.080 0.445 -7.920 1.00 0.00 N ATOM 597 CA GLY A 42 24.773 1.189 -9.128 1.00 0.00 C ATOM 598 C GLY A 42 25.557 2.482 -9.228 1.00 0.00 C ATOM 599 O GLY A 42 26.231 2.899 -8.286 1.00 0.00 O ATOM 0 H GLY A 42 25.943 -0.097 -7.958 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.989 0.569 -9.998 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.706 1.412 -9.152 1.00 0.00 H new ATOM 603 N PRO A 43 25.476 3.139 -10.395 1.00 0.00 N ATOM 604 CA PRO A 43 26.179 4.402 -10.643 1.00 0.00 C ATOM 605 C PRO A 43 25.594 5.558 -9.838 1.00 0.00 C ATOM 606 O PRO A 43 26.041 6.698 -9.958 1.00 0.00 O ATOM 607 CB PRO A 43 25.971 4.634 -12.141 1.00 0.00 C ATOM 608 CG PRO A 43 24.718 3.899 -12.469 1.00 0.00 C ATOM 609 CD PRO A 43 24.692 2.701 -11.561 1.00 0.00 C ATOM 0 HA PRO A 43 27.227 4.351 -10.347 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.878 5.696 -12.368 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.814 4.257 -12.720 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.843 4.529 -12.309 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.706 3.596 -13.516 1.00 0.00 H new ATOM 0 HD2 PRO A 43 23.674 2.431 -11.282 1.00 0.00 H new ATOM 0 HD3 PRO A 43 25.135 1.826 -12.037 1.00 0.00 H new ATOM 617 N SER A 44 24.593 5.256 -9.018 1.00 0.00 N ATOM 618 CA SER A 44 23.945 6.271 -8.196 1.00 0.00 C ATOM 619 C SER A 44 23.552 5.700 -6.837 1.00 0.00 C ATOM 620 O SER A 44 23.455 4.485 -6.666 1.00 0.00 O ATOM 621 CB SER A 44 22.708 6.821 -8.908 1.00 0.00 C ATOM 622 OG SER A 44 22.051 7.792 -8.112 1.00 0.00 O ATOM 0 H SER A 44 24.213 4.316 -8.905 1.00 0.00 H new ATOM 0 HA SER A 44 24.655 7.083 -8.038 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.000 7.264 -9.860 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.021 6.005 -9.133 1.00 0.00 H new ATOM 0 HG SER A 44 21.265 8.129 -8.590 1.00 0.00 H new ATOM 628 N SER A 45 23.327 6.586 -5.872 1.00 0.00 N ATOM 629 CA SER A 45 22.947 6.172 -4.527 1.00 0.00 C ATOM 630 C SER A 45 22.239 7.304 -3.789 1.00 0.00 C ATOM 631 O SER A 45 22.652 8.461 -3.861 1.00 0.00 O ATOM 632 CB SER A 45 24.182 5.729 -3.740 1.00 0.00 C ATOM 633 OG SER A 45 23.860 5.481 -2.382 1.00 0.00 O ATOM 0 H SER A 45 23.401 7.596 -5.997 1.00 0.00 H new ATOM 0 HA SER A 45 22.258 5.332 -4.613 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.599 4.827 -4.189 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.951 6.499 -3.800 1.00 0.00 H new ATOM 0 HG SER A 45 24.666 5.198 -1.901 1.00 0.00 H new ATOM 639 N GLY A 46 21.169 6.961 -3.079 1.00 0.00 N ATOM 640 CA GLY A 46 20.419 7.959 -2.338 1.00 0.00 C ATOM 641 C GLY A 46 21.254 8.634 -1.267 1.00 0.00 C ATOM 642 O GLY A 46 22.444 8.344 -1.164 1.00 0.00 O ATOM 0 H GLY A 46 20.808 6.010 -3.003 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.042 8.713 -3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.552 7.488 -1.875 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 8.944 -4.160 -0.411 1.00 0.00 ZN