USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 429 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 51 HIS HD1 : A 51 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 55 HIS HD1 : A 55 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 34 ASN : amide:sc= -0.0288 K(o=-2.2,f=-4.1) USER MOD Set 1.2: A 36 GLN : amide:sc= -2.21! C(o=-2.2!,f=-5!) USER MOD Set 2.1: A 21 SER OG : rot 150:sc=-0.00261 USER MOD Set 2.2: A 23 MET CE :methyl -111:sc= -0.0351 (180deg=-0.291) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0575 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc=0.000156 USER MOD Single : A 10 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-0.72) USER MOD Single : A 15 SER OG : rot -147:sc= -0.333 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -5.61! C(o=-5.6!,f=-4!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0158 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -2.05! C(o=-2.1!,f=-2.1!) USER MOD Single : A 31 GLN : amide:sc= -0.0207 K(o=-0.021,f=-1.3) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 35 TYR OH : rot 0:sc= -1.2 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 46 HIS : no HD1:sc= -0.653 K(o=-0.65,f=0.12) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0.186 K(o=0.19,f=-1.4!) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.21) USER MOD Single : A 57 MET CE :methyl 159:sc= -1.4 (180deg=-2.58!) USER MOD Single : A 58 LYS NZ :NH3+ 138:sc= -1.26 (180deg=-3.67!) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 130:sc= -0.195 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.881 -1.909 10.744 1.00 0.00 N ATOM 2 CA GLY A 1 -26.484 -1.733 9.436 1.00 0.00 C ATOM 3 C GLY A 1 -26.174 -0.378 8.832 1.00 0.00 C ATOM 4 O GLY A 1 -26.979 0.548 8.922 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.123 -2.851 11.114 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.848 -1.823 10.664 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.240 -1.180 11.393 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.127 -2.516 8.767 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.564 -1.852 9.518 1.00 0.00 H new ATOM 8 N SER A 2 -25.002 -0.262 8.215 1.00 0.00 N ATOM 9 CA SER A 2 -24.584 0.992 7.599 1.00 0.00 C ATOM 10 C SER A 2 -24.258 0.789 6.122 1.00 0.00 C ATOM 11 O SER A 2 -23.993 -0.330 5.682 1.00 0.00 O ATOM 12 CB SER A 2 -23.366 1.562 8.328 1.00 0.00 C ATOM 13 OG SER A 2 -23.354 2.978 8.269 1.00 0.00 O ATOM 0 H SER A 2 -24.326 -1.021 8.129 1.00 0.00 H new ATOM 0 HA SER A 2 -25.409 1.700 7.678 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.376 1.238 9.369 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.453 1.168 7.881 1.00 0.00 H new ATOM 0 HG SER A 2 -22.567 3.319 8.743 1.00 0.00 H new ATOM 19 N SER A 3 -24.280 1.879 5.362 1.00 0.00 N ATOM 20 CA SER A 3 -23.991 1.821 3.934 1.00 0.00 C ATOM 21 C SER A 3 -22.927 2.846 3.553 1.00 0.00 C ATOM 22 O SER A 3 -22.482 3.634 4.387 1.00 0.00 O ATOM 23 CB SER A 3 -25.266 2.068 3.124 1.00 0.00 C ATOM 24 OG SER A 3 -25.062 1.777 1.752 1.00 0.00 O ATOM 0 H SER A 3 -24.495 2.813 5.711 1.00 0.00 H new ATOM 0 HA SER A 3 -23.610 0.826 3.705 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.074 1.449 3.514 1.00 0.00 H new ATOM 0 HB3 SER A 3 -25.577 3.107 3.237 1.00 0.00 H new ATOM 0 HG SER A 3 -25.891 1.941 1.256 1.00 0.00 H new ATOM 30 N GLY A 4 -22.523 2.828 2.287 1.00 0.00 N ATOM 31 CA GLY A 4 -21.514 3.759 1.816 1.00 0.00 C ATOM 32 C GLY A 4 -21.079 3.472 0.393 1.00 0.00 C ATOM 33 O GLY A 4 -20.592 2.382 0.093 1.00 0.00 O ATOM 0 H GLY A 4 -22.876 2.185 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.905 4.775 1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.646 3.713 2.474 1.00 0.00 H new ATOM 37 N SER A 5 -21.255 4.452 -0.487 1.00 0.00 N ATOM 38 CA SER A 5 -20.882 4.298 -1.888 1.00 0.00 C ATOM 39 C SER A 5 -19.374 4.116 -2.032 1.00 0.00 C ATOM 40 O SER A 5 -18.598 4.602 -1.210 1.00 0.00 O ATOM 41 CB SER A 5 -21.339 5.514 -2.697 1.00 0.00 C ATOM 42 OG SER A 5 -20.927 5.412 -4.049 1.00 0.00 O ATOM 0 H SER A 5 -21.654 5.362 -0.254 1.00 0.00 H new ATOM 0 HA SER A 5 -21.377 3.407 -2.274 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.425 5.599 -2.650 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.929 6.423 -2.256 1.00 0.00 H new ATOM 0 HG SER A 5 -21.233 6.200 -4.545 1.00 0.00 H new ATOM 48 N SER A 6 -18.967 3.411 -3.083 1.00 0.00 N ATOM 49 CA SER A 6 -17.553 3.160 -3.334 1.00 0.00 C ATOM 50 C SER A 6 -16.866 4.412 -3.873 1.00 0.00 C ATOM 51 O SER A 6 -17.494 5.247 -4.521 1.00 0.00 O ATOM 52 CB SER A 6 -17.385 2.006 -4.324 1.00 0.00 C ATOM 53 OG SER A 6 -18.147 2.228 -5.498 1.00 0.00 O ATOM 0 H SER A 6 -19.597 3.004 -3.774 1.00 0.00 H new ATOM 0 HA SER A 6 -17.085 2.888 -2.388 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.332 1.897 -4.585 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.696 1.072 -3.856 1.00 0.00 H new ATOM 0 HG SER A 6 -18.022 1.478 -6.116 1.00 0.00 H new ATOM 59 N GLY A 7 -15.571 4.533 -3.599 1.00 0.00 N ATOM 60 CA GLY A 7 -14.819 5.685 -4.062 1.00 0.00 C ATOM 61 C GLY A 7 -13.542 5.293 -4.778 1.00 0.00 C ATOM 62 O GLY A 7 -13.363 4.135 -5.156 1.00 0.00 O ATOM 0 H GLY A 7 -15.029 3.854 -3.065 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.442 6.276 -4.734 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.575 6.321 -3.212 1.00 0.00 H new ATOM 66 N VAL A 8 -12.651 6.261 -4.968 1.00 0.00 N ATOM 67 CA VAL A 8 -11.383 6.012 -5.644 1.00 0.00 C ATOM 68 C VAL A 8 -10.410 5.273 -4.733 1.00 0.00 C ATOM 69 O VAL A 8 -10.342 5.539 -3.533 1.00 0.00 O ATOM 70 CB VAL A 8 -10.731 7.326 -6.115 1.00 0.00 C ATOM 71 CG1 VAL A 8 -9.468 7.039 -6.913 1.00 0.00 C ATOM 72 CG2 VAL A 8 -11.716 8.144 -6.937 1.00 0.00 C ATOM 0 H VAL A 8 -12.784 7.225 -4.663 1.00 0.00 H new ATOM 0 HA VAL A 8 -11.604 5.392 -6.513 1.00 0.00 H new ATOM 0 HB VAL A 8 -10.453 7.909 -5.237 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.021 7.979 -7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.758 6.496 -6.288 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -9.718 6.436 -7.786 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -11.239 9.069 -7.262 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -12.026 7.570 -7.810 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.589 8.380 -6.329 1.00 0.00 H new ATOM 82 N PHE A 9 -9.658 4.342 -5.311 1.00 0.00 N ATOM 83 CA PHE A 9 -8.688 3.563 -4.551 1.00 0.00 C ATOM 84 C PHE A 9 -7.284 4.139 -4.708 1.00 0.00 C ATOM 85 O PHE A 9 -6.298 3.402 -4.743 1.00 0.00 O ATOM 86 CB PHE A 9 -8.706 2.102 -5.007 1.00 0.00 C ATOM 87 CG PHE A 9 -10.067 1.471 -4.943 1.00 0.00 C ATOM 88 CD1 PHE A 9 -10.555 0.966 -3.748 1.00 0.00 C ATOM 89 CD2 PHE A 9 -10.858 1.381 -6.076 1.00 0.00 C ATOM 90 CE1 PHE A 9 -11.807 0.384 -3.686 1.00 0.00 C ATOM 91 CE2 PHE A 9 -12.111 0.800 -6.020 1.00 0.00 C ATOM 92 CZ PHE A 9 -12.586 0.302 -4.823 1.00 0.00 C ATOM 0 H PHE A 9 -9.702 4.109 -6.303 1.00 0.00 H new ATOM 0 HA PHE A 9 -8.966 3.612 -3.498 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -8.335 2.045 -6.030 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.018 1.527 -4.386 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -9.950 1.028 -2.855 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -10.492 1.769 -7.015 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -12.176 -0.006 -2.749 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -12.718 0.736 -6.911 1.00 0.00 H new ATOM 0 HZ PHE A 9 -13.565 -0.151 -4.776 1.00 0.00 H new ATOM 102 N HIS A 10 -7.201 5.463 -4.803 1.00 0.00 N ATOM 103 CA HIS A 10 -5.919 6.140 -4.956 1.00 0.00 C ATOM 104 C HIS A 10 -5.096 6.042 -3.675 1.00 0.00 C ATOM 105 O HIS A 10 -3.976 5.532 -3.665 1.00 0.00 O ATOM 106 CB HIS A 10 -6.133 7.607 -5.328 1.00 0.00 C ATOM 107 CG HIS A 10 -5.059 8.518 -4.818 1.00 0.00 C ATOM 108 ND1 HIS A 10 -3.763 8.488 -5.287 1.00 0.00 N ATOM 109 CD2 HIS A 10 -5.095 9.489 -3.876 1.00 0.00 C ATOM 110 CE1 HIS A 10 -3.047 9.400 -4.654 1.00 0.00 C ATOM 111 NE2 HIS A 10 -3.832 10.022 -3.793 1.00 0.00 N ATOM 0 H HIS A 10 -8.007 6.088 -4.777 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.370 5.647 -5.758 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.186 7.694 -6.413 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.095 7.936 -4.934 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.956 9.789 -3.297 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.998 9.603 -4.813 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.547 10.776 -3.168 1.00 0.00 H new ATOM 119 N PRO A 11 -5.663 6.543 -2.567 1.00 0.00 N ATOM 120 CA PRO A 11 -5.000 6.525 -1.260 1.00 0.00 C ATOM 121 C PRO A 11 -4.891 5.116 -0.686 1.00 0.00 C ATOM 122 O PRO A 11 -5.208 4.135 -1.357 1.00 0.00 O ATOM 123 CB PRO A 11 -5.912 7.390 -0.387 1.00 0.00 C ATOM 124 CG PRO A 11 -7.253 7.295 -1.030 1.00 0.00 C ATOM 125 CD PRO A 11 -6.996 7.166 -2.506 1.00 0.00 C ATOM 0 HA PRO A 11 -3.974 6.889 -1.318 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.939 7.026 0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.563 8.422 -0.350 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.806 6.435 -0.654 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.853 8.179 -0.814 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.751 6.548 -2.993 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.009 8.136 -3.003 1.00 0.00 H new ATOM 133 N VAL A 12 -4.441 5.024 0.562 1.00 0.00 N ATOM 134 CA VAL A 12 -4.292 3.736 1.228 1.00 0.00 C ATOM 135 C VAL A 12 -5.646 3.173 1.645 1.00 0.00 C ATOM 136 O VAL A 12 -6.260 3.649 2.599 1.00 0.00 O ATOM 137 CB VAL A 12 -3.390 3.848 2.471 1.00 0.00 C ATOM 138 CG1 VAL A 12 -3.302 2.510 3.189 1.00 0.00 C ATOM 139 CG2 VAL A 12 -2.006 4.345 2.082 1.00 0.00 C ATOM 0 H VAL A 12 -4.173 5.827 1.132 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.826 3.061 0.510 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.832 4.572 3.155 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.660 2.608 4.065 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.299 2.199 3.502 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.884 1.762 2.515 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.382 4.418 2.973 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.553 3.647 1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.090 5.327 1.616 1.00 0.00 H new ATOM 149 N GLU A 13 -6.105 2.155 0.923 1.00 0.00 N ATOM 150 CA GLU A 13 -7.388 1.527 1.218 1.00 0.00 C ATOM 151 C GLU A 13 -7.203 0.056 1.577 1.00 0.00 C ATOM 152 O GLU A 13 -6.078 -0.432 1.689 1.00 0.00 O ATOM 153 CB GLU A 13 -8.332 1.657 0.022 1.00 0.00 C ATOM 154 CG GLU A 13 -8.715 3.093 -0.299 1.00 0.00 C ATOM 155 CD GLU A 13 -9.888 3.582 0.528 1.00 0.00 C ATOM 156 OE1 GLU A 13 -10.790 2.768 0.817 1.00 0.00 O ATOM 157 OE2 GLU A 13 -9.905 4.778 0.885 1.00 0.00 O ATOM 0 H GLU A 13 -5.608 1.748 0.131 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.826 2.040 2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.859 1.212 -0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.238 1.084 0.221 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.857 3.742 -0.125 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.964 3.171 -1.357 1.00 0.00 H new ATOM 164 N CYS A 14 -8.316 -0.648 1.757 1.00 0.00 N ATOM 165 CA CYS A 14 -8.279 -2.063 2.103 1.00 0.00 C ATOM 166 C CYS A 14 -9.377 -2.831 1.373 1.00 0.00 C ATOM 167 O CYS A 14 -10.158 -2.251 0.619 1.00 0.00 O ATOM 168 CB CYS A 14 -8.435 -2.244 3.615 1.00 0.00 C ATOM 169 SG CYS A 14 -7.592 -3.716 4.278 1.00 0.00 S ATOM 0 H CYS A 14 -9.255 -0.260 1.669 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.313 -2.462 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.047 -1.359 4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.496 -2.307 3.855 1.00 0.00 H new ATOM 174 N SER A 15 -9.430 -4.139 1.603 1.00 0.00 N ATOM 175 CA SER A 15 -10.430 -4.988 0.965 1.00 0.00 C ATOM 176 C SER A 15 -11.608 -5.239 1.902 1.00 0.00 C ATOM 177 O SER A 15 -12.767 -5.108 1.508 1.00 0.00 O ATOM 178 CB SER A 15 -9.805 -6.319 0.544 1.00 0.00 C ATOM 179 OG SER A 15 -9.137 -6.198 -0.700 1.00 0.00 O ATOM 0 H SER A 15 -8.792 -4.634 2.226 1.00 0.00 H new ATOM 0 HA SER A 15 -10.798 -4.471 0.079 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.101 -6.652 1.307 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.580 -7.082 0.471 1.00 0.00 H new ATOM 0 HG SER A 15 -9.207 -7.042 -1.193 1.00 0.00 H new ATOM 185 N TYR A 16 -11.301 -5.600 3.142 1.00 0.00 N ATOM 186 CA TYR A 16 -12.333 -5.873 4.136 1.00 0.00 C ATOM 187 C TYR A 16 -12.746 -4.593 4.857 1.00 0.00 C ATOM 188 O TYR A 16 -13.875 -4.122 4.712 1.00 0.00 O ATOM 189 CB TYR A 16 -11.835 -6.904 5.150 1.00 0.00 C ATOM 190 CG TYR A 16 -12.890 -7.336 6.143 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.209 -6.541 7.237 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.569 -8.538 5.986 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.171 -6.932 8.148 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.535 -8.936 6.891 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.832 -8.130 7.970 1.00 0.00 C ATOM 196 OH TYR A 16 -15.793 -8.522 8.874 1.00 0.00 O ATOM 0 H TYR A 16 -10.346 -5.711 3.484 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.204 -6.275 3.618 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.471 -7.781 4.615 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.987 -6.487 5.693 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.696 -5.601 7.378 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.338 -9.172 5.143 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.404 -6.304 8.995 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.054 -9.873 6.754 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.163 -9.388 8.603 1.00 0.00 H new ATOM 206 N CYS A 17 -11.824 -4.036 5.634 1.00 0.00 N ATOM 207 CA CYS A 17 -12.090 -2.811 6.379 1.00 0.00 C ATOM 208 C CYS A 17 -12.269 -1.627 5.432 1.00 0.00 C ATOM 209 O CYS A 17 -12.833 -0.598 5.807 1.00 0.00 O ATOM 210 CB CYS A 17 -10.949 -2.527 7.358 1.00 0.00 C ATOM 211 SG CYS A 17 -9.520 -1.681 6.611 1.00 0.00 S ATOM 0 H CYS A 17 -10.885 -4.413 5.764 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.015 -2.949 6.939 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.331 -1.917 8.177 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.614 -3.469 7.791 1.00 0.00 H new ATOM 216 N HIS A 18 -11.784 -1.780 4.204 1.00 0.00 N ATOM 217 CA HIS A 18 -11.891 -0.725 3.203 1.00 0.00 C ATOM 218 C HIS A 18 -11.920 0.650 3.864 1.00 0.00 C ATOM 219 O HIS A 18 -12.787 1.473 3.571 1.00 0.00 O ATOM 220 CB HIS A 18 -13.148 -0.922 2.355 1.00 0.00 C ATOM 221 CG HIS A 18 -14.315 -1.455 3.128 1.00 0.00 C ATOM 222 ND1 HIS A 18 -14.944 -2.642 2.818 1.00 0.00 N ATOM 223 CD2 HIS A 18 -14.965 -0.956 4.206 1.00 0.00 C ATOM 224 CE1 HIS A 18 -15.932 -2.849 3.670 1.00 0.00 C ATOM 225 NE2 HIS A 18 -15.966 -1.841 4.523 1.00 0.00 N ATOM 0 H HIS A 18 -11.313 -2.624 3.878 1.00 0.00 H new ATOM 0 HA HIS A 18 -11.014 -0.781 2.558 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.426 0.031 1.905 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -12.921 -1.606 1.538 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -14.738 -0.034 4.721 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -16.599 -3.698 3.669 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -16.628 -1.737 5.292 1.00 0.00 H new ATOM 233 N SER A 19 -10.967 0.892 4.759 1.00 0.00 N ATOM 234 CA SER A 19 -10.886 2.165 5.465 1.00 0.00 C ATOM 235 C SER A 19 -10.394 3.271 4.536 1.00 0.00 C ATOM 236 O SER A 19 -10.073 3.023 3.375 1.00 0.00 O ATOM 237 CB SER A 19 -9.953 2.044 6.672 1.00 0.00 C ATOM 238 OG SER A 19 -10.159 3.109 7.584 1.00 0.00 O ATOM 0 H SER A 19 -10.240 0.223 5.012 1.00 0.00 H new ATOM 0 HA SER A 19 -11.886 2.424 5.812 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.125 1.092 7.175 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.916 2.044 6.336 1.00 0.00 H new ATOM 0 HG SER A 19 -9.552 3.008 8.347 1.00 0.00 H new ATOM 244 N GLU A 20 -10.340 4.492 5.058 1.00 0.00 N ATOM 245 CA GLU A 20 -9.889 5.637 4.276 1.00 0.00 C ATOM 246 C GLU A 20 -8.596 6.212 4.848 1.00 0.00 C ATOM 247 O GLU A 20 -7.743 6.704 4.110 1.00 0.00 O ATOM 248 CB GLU A 20 -10.970 6.719 4.242 1.00 0.00 C ATOM 249 CG GLU A 20 -11.372 7.221 5.619 1.00 0.00 C ATOM 250 CD GLU A 20 -11.923 8.633 5.588 1.00 0.00 C ATOM 251 OE1 GLU A 20 -13.073 8.810 5.134 1.00 0.00 O ATOM 252 OE2 GLU A 20 -11.205 9.560 6.016 1.00 0.00 O ATOM 0 H GLU A 20 -10.603 4.714 6.018 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.696 5.295 3.259 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.612 7.560 3.648 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.852 6.324 3.737 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.122 6.552 6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.506 7.187 6.281 1.00 0.00 H new ATOM 259 N SER A 21 -8.461 6.147 6.169 1.00 0.00 N ATOM 260 CA SER A 21 -7.275 6.665 6.842 1.00 0.00 C ATOM 261 C SER A 21 -6.003 6.157 6.169 1.00 0.00 C ATOM 262 O SER A 21 -5.893 4.978 5.836 1.00 0.00 O ATOM 263 CB SER A 21 -7.282 6.259 8.317 1.00 0.00 C ATOM 264 OG SER A 21 -6.347 7.021 9.060 1.00 0.00 O ATOM 0 H SER A 21 -9.157 5.741 6.794 1.00 0.00 H new ATOM 0 HA SER A 21 -7.293 7.753 6.772 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.281 6.399 8.731 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.045 5.199 8.407 1.00 0.00 H new ATOM 0 HG SER A 21 -6.665 7.121 9.981 1.00 0.00 H new ATOM 270 N MET A 22 -5.045 7.057 5.974 1.00 0.00 N ATOM 271 CA MET A 22 -3.780 6.701 5.342 1.00 0.00 C ATOM 272 C MET A 22 -2.842 6.033 6.343 1.00 0.00 C ATOM 273 O MET A 22 -2.184 6.706 7.135 1.00 0.00 O ATOM 274 CB MET A 22 -3.112 7.945 4.752 1.00 0.00 C ATOM 275 CG MET A 22 -1.985 7.627 3.783 1.00 0.00 C ATOM 276 SD MET A 22 -0.786 8.967 3.648 1.00 0.00 S ATOM 277 CE MET A 22 -0.301 8.816 1.931 1.00 0.00 C ATOM 0 H MET A 22 -5.120 8.038 6.244 1.00 0.00 H new ATOM 0 HA MET A 22 -3.990 5.994 4.539 1.00 0.00 H new ATOM 0 HB2 MET A 22 -3.865 8.542 4.238 1.00 0.00 H new ATOM 0 HB3 MET A 22 -2.720 8.557 5.564 1.00 0.00 H new ATOM 0 HG2 MET A 22 -1.476 6.720 4.109 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.405 7.420 2.799 1.00 0.00 H new ATOM 0 HE1 MET A 22 0.440 9.580 1.694 1.00 0.00 H new ATOM 0 HE2 MET A 22 0.128 7.829 1.760 1.00 0.00 H new ATOM 0 HE3 MET A 22 -1.175 8.948 1.293 1.00 0.00 H new ATOM 287 N MET A 23 -2.787 4.706 6.301 1.00 0.00 N ATOM 288 CA MET A 23 -1.929 3.948 7.203 1.00 0.00 C ATOM 289 C MET A 23 -1.965 2.460 6.867 1.00 0.00 C ATOM 290 O MET A 23 -3.027 1.900 6.599 1.00 0.00 O ATOM 291 CB MET A 23 -2.362 4.164 8.655 1.00 0.00 C ATOM 292 CG MET A 23 -3.796 3.744 8.931 1.00 0.00 C ATOM 293 SD MET A 23 -4.242 3.897 10.671 1.00 0.00 S ATOM 294 CE MET A 23 -4.209 5.677 10.874 1.00 0.00 C ATOM 0 H MET A 23 -3.327 4.134 5.652 1.00 0.00 H new ATOM 0 HA MET A 23 -0.907 4.306 7.078 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.696 3.604 9.311 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.246 5.218 8.907 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.471 4.355 8.332 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.935 2.711 8.614 1.00 0.00 H new ATOM 0 HE1 MET A 23 -3.369 5.955 11.511 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.099 6.152 9.899 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.139 6.008 11.336 1.00 0.00 H new ATOM 304 N GLY A 24 -0.796 1.826 6.882 1.00 0.00 N ATOM 305 CA GLY A 24 -0.717 0.410 6.576 1.00 0.00 C ATOM 306 C GLY A 24 -0.367 0.149 5.124 1.00 0.00 C ATOM 307 O GLY A 24 -0.299 1.077 4.318 1.00 0.00 O ATOM 0 H GLY A 24 0.097 2.268 7.101 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.032 -0.056 7.216 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.672 -0.062 6.807 1.00 0.00 H new ATOM 311 N PHE A 25 -0.142 -1.117 4.789 1.00 0.00 N ATOM 312 CA PHE A 25 0.206 -1.497 3.425 1.00 0.00 C ATOM 313 C PHE A 25 -0.697 -2.623 2.927 1.00 0.00 C ATOM 314 O PHE A 25 -1.450 -3.216 3.699 1.00 0.00 O ATOM 315 CB PHE A 25 1.671 -1.933 3.353 1.00 0.00 C ATOM 316 CG PHE A 25 2.617 -0.805 3.057 1.00 0.00 C ATOM 317 CD1 PHE A 25 2.617 0.340 3.838 1.00 0.00 C ATOM 318 CD2 PHE A 25 3.508 -0.890 1.999 1.00 0.00 C ATOM 319 CE1 PHE A 25 3.487 1.379 3.567 1.00 0.00 C ATOM 320 CE2 PHE A 25 4.380 0.147 1.724 1.00 0.00 C ATOM 321 CZ PHE A 25 4.370 1.282 2.510 1.00 0.00 C ATOM 0 H PHE A 25 -0.194 -1.897 5.444 1.00 0.00 H new ATOM 0 HA PHE A 25 0.061 -0.628 2.783 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.952 -2.393 4.300 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.777 -2.697 2.583 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.930 0.421 4.667 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.521 -1.776 1.382 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.476 2.267 4.182 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.068 0.069 0.895 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.052 2.093 2.298 1.00 0.00 H new ATOM 331 N ARG A 26 -0.614 -2.910 1.632 1.00 0.00 N ATOM 332 CA ARG A 26 -1.424 -3.962 1.030 1.00 0.00 C ATOM 333 C ARG A 26 -0.807 -5.335 1.282 1.00 0.00 C ATOM 334 O ARG A 26 0.276 -5.641 0.783 1.00 0.00 O ATOM 335 CB ARG A 26 -1.570 -3.725 -0.474 1.00 0.00 C ATOM 336 CG ARG A 26 -2.311 -4.838 -1.197 1.00 0.00 C ATOM 337 CD ARG A 26 -2.941 -4.341 -2.488 1.00 0.00 C ATOM 338 NE ARG A 26 -3.018 -5.391 -3.500 1.00 0.00 N ATOM 339 CZ ARG A 26 -3.896 -5.389 -4.497 1.00 0.00 C ATOM 340 NH1 ARG A 26 -4.768 -4.397 -4.614 1.00 0.00 N ATOM 341 NH2 ARG A 26 -3.904 -6.380 -5.378 1.00 0.00 N ATOM 0 H ARG A 26 0.006 -2.429 0.980 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.411 -3.936 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.097 -2.785 -0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.579 -3.615 -0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.621 -5.652 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.085 -5.244 -0.546 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.942 -3.964 -2.281 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.359 -3.505 -2.877 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.361 -6.169 -3.438 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.766 -3.633 -3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.441 -4.397 -5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.235 -7.145 -5.291 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.579 -6.377 -6.143 1.00 0.00 H new ATOM 355 N TYR A 27 -1.503 -6.157 2.060 1.00 0.00 N ATOM 356 CA TYR A 27 -1.022 -7.495 2.381 1.00 0.00 C ATOM 357 C TYR A 27 -1.950 -8.560 1.805 1.00 0.00 C ATOM 358 O TYR A 27 -3.122 -8.643 2.172 1.00 0.00 O ATOM 359 CB TYR A 27 -0.907 -7.669 3.896 1.00 0.00 C ATOM 360 CG TYR A 27 0.239 -6.896 4.509 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.525 -7.421 4.529 1.00 0.00 C ATOM 362 CD2 TYR A 27 0.035 -5.641 5.070 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.575 -6.719 5.089 1.00 0.00 C ATOM 364 CE2 TYR A 27 1.079 -4.931 5.630 1.00 0.00 C ATOM 365 CZ TYR A 27 2.347 -5.474 5.637 1.00 0.00 C ATOM 366 OH TYR A 27 3.390 -4.771 6.196 1.00 0.00 O ATOM 0 H TYR A 27 -2.402 -5.920 2.480 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.036 -7.616 1.932 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.840 -7.350 4.362 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.783 -8.728 4.123 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.707 -8.395 4.099 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.957 -5.214 5.068 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.568 -7.143 5.098 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.904 -3.956 6.060 1.00 0.00 H new ATOM 0 HH TYR A 27 3.061 -3.913 6.536 1.00 0.00 H new ATOM 376 N ARG A 28 -1.416 -9.374 0.900 1.00 0.00 N ATOM 377 CA ARG A 28 -2.195 -10.434 0.271 1.00 0.00 C ATOM 378 C ARG A 28 -1.802 -11.800 0.826 1.00 0.00 C ATOM 379 O ARG A 28 -0.621 -12.143 0.882 1.00 0.00 O ATOM 380 CB ARG A 28 -1.996 -10.412 -1.245 1.00 0.00 C ATOM 381 CG ARG A 28 -3.026 -11.230 -2.007 1.00 0.00 C ATOM 382 CD ARG A 28 -2.574 -11.508 -3.432 1.00 0.00 C ATOM 383 NE ARG A 28 -3.686 -11.906 -4.291 1.00 0.00 N ATOM 384 CZ ARG A 28 -4.384 -11.054 -5.033 1.00 0.00 C ATOM 385 NH1 ARG A 28 -4.086 -9.762 -5.022 1.00 0.00 N ATOM 386 NH2 ARG A 28 -5.382 -11.493 -5.789 1.00 0.00 N ATOM 0 H ARG A 28 -0.447 -9.320 0.586 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.247 -10.258 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.035 -9.380 -1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.000 -10.790 -1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.199 -12.173 -1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.976 -10.696 -2.023 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.100 -10.616 -3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.820 -12.296 -3.426 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.941 -12.893 -4.323 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.319 -9.420 -4.443 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.624 -9.110 -5.593 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.614 -12.486 -5.801 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.917 -10.837 -6.358 1.00 0.00 H new ATOM 400 N CYS A 29 -2.800 -12.575 1.237 1.00 0.00 N ATOM 401 CA CYS A 29 -2.560 -13.903 1.789 1.00 0.00 C ATOM 402 C CYS A 29 -1.665 -14.723 0.864 1.00 0.00 C ATOM 403 O CYS A 29 -1.503 -14.394 -0.311 1.00 0.00 O ATOM 404 CB CYS A 29 -3.886 -14.633 2.012 1.00 0.00 C ATOM 405 SG CYS A 29 -3.709 -16.420 2.318 1.00 0.00 S ATOM 0 H CYS A 29 -3.783 -12.306 1.198 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.052 -13.785 2.746 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.400 -14.179 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.521 -14.486 1.138 1.00 0.00 H new ATOM 410 N GLN A 30 -1.086 -15.791 1.404 1.00 0.00 N ATOM 411 CA GLN A 30 -0.208 -16.657 0.627 1.00 0.00 C ATOM 412 C GLN A 30 -1.001 -17.454 -0.403 1.00 0.00 C ATOM 413 O GLN A 30 -0.948 -17.165 -1.598 1.00 0.00 O ATOM 414 CB GLN A 30 0.551 -17.610 1.552 1.00 0.00 C ATOM 415 CG GLN A 30 1.601 -16.920 2.408 1.00 0.00 C ATOM 416 CD GLN A 30 2.761 -17.832 2.757 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.565 -18.977 3.166 1.00 0.00 O ATOM 418 NE2 GLN A 30 3.979 -17.328 2.597 1.00 0.00 N ATOM 0 H GLN A 30 -1.209 -16.077 2.375 1.00 0.00 H new ATOM 0 HA GLN A 30 0.508 -16.027 0.099 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.162 -18.115 2.203 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.034 -18.380 0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.978 -16.045 1.879 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.137 -16.561 3.327 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.095 -16.374 2.255 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.798 -17.895 2.816 1.00 0.00 H new ATOM 427 N GLN A 31 -1.734 -18.458 0.068 1.00 0.00 N ATOM 428 CA GLN A 31 -2.537 -19.297 -0.814 1.00 0.00 C ATOM 429 C GLN A 31 -4.024 -19.014 -0.628 1.00 0.00 C ATOM 430 O GLN A 31 -4.628 -19.433 0.360 1.00 0.00 O ATOM 431 CB GLN A 31 -2.249 -20.775 -0.547 1.00 0.00 C ATOM 432 CG GLN A 31 -2.469 -21.666 -1.759 1.00 0.00 C ATOM 433 CD GLN A 31 -1.296 -21.643 -2.720 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.047 -20.641 -3.390 1.00 0.00 O ATOM 435 NE2 GLN A 31 -0.568 -22.751 -2.792 1.00 0.00 N ATOM 0 H GLN A 31 -1.788 -18.710 1.055 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.267 -19.062 -1.844 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.217 -20.881 -0.211 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.886 -21.120 0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.641 -22.690 -1.426 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.369 -21.345 -2.283 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.810 -23.559 -2.218 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.234 -22.795 -3.421 1.00 0.00 H new ATOM 444 N CYS A 32 -4.610 -18.302 -1.584 1.00 0.00 N ATOM 445 CA CYS A 32 -6.026 -17.962 -1.527 1.00 0.00 C ATOM 446 C CYS A 32 -6.470 -17.260 -2.807 1.00 0.00 C ATOM 447 O CYS A 32 -5.646 -16.740 -3.561 1.00 0.00 O ATOM 448 CB CYS A 32 -6.309 -17.068 -0.318 1.00 0.00 C ATOM 449 SG CYS A 32 -6.796 -17.978 1.183 1.00 0.00 S ATOM 0 H CYS A 32 -4.125 -17.949 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.592 -18.888 -1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.419 -16.478 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.101 -16.365 -0.577 1.00 0.00 H new ATOM 454 N HIS A 33 -7.777 -17.250 -3.048 1.00 0.00 N ATOM 455 CA HIS A 33 -8.331 -16.611 -4.236 1.00 0.00 C ATOM 456 C HIS A 33 -8.235 -15.092 -4.132 1.00 0.00 C ATOM 457 O HIS A 33 -7.435 -14.463 -4.821 1.00 0.00 O ATOM 458 CB HIS A 33 -9.788 -17.030 -4.434 1.00 0.00 C ATOM 459 CG HIS A 33 -9.945 -18.338 -5.147 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.622 -18.514 -6.476 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.392 -19.538 -4.707 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.864 -19.765 -6.823 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.332 -20.407 -5.768 1.00 0.00 N ATOM 0 H HIS A 33 -8.472 -17.677 -2.436 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.747 -16.935 -5.098 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.274 -17.096 -3.460 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.307 -16.254 -4.997 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.732 -19.768 -3.708 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.706 -20.191 -7.803 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.605 -21.390 -5.745 1.00 0.00 H new ATOM 471 N ASN A 34 -9.058 -14.511 -3.265 1.00 0.00 N ATOM 472 CA ASN A 34 -9.067 -13.065 -3.072 1.00 0.00 C ATOM 473 C ASN A 34 -9.103 -12.715 -1.587 1.00 0.00 C ATOM 474 O ASN A 34 -10.173 -12.520 -1.010 1.00 0.00 O ATOM 475 CB ASN A 34 -10.269 -12.442 -3.783 1.00 0.00 C ATOM 476 CG ASN A 34 -10.402 -10.957 -3.501 1.00 0.00 C ATOM 477 OD1 ASN A 34 -9.405 -10.244 -3.391 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.638 -10.486 -3.384 1.00 0.00 N ATOM 0 H ASN A 34 -9.727 -15.018 -2.685 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.150 -12.661 -3.501 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.173 -12.598 -4.858 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -11.179 -12.952 -3.467 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.790 -9.495 -3.195 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.435 -11.115 -3.483 1.00 0.00 H new ATOM 485 N TYR A 35 -7.927 -12.637 -0.975 1.00 0.00 N ATOM 486 CA TYR A 35 -7.823 -12.313 0.443 1.00 0.00 C ATOM 487 C TYR A 35 -6.757 -11.248 0.682 1.00 0.00 C ATOM 488 O TYR A 35 -5.561 -11.539 0.671 1.00 0.00 O ATOM 489 CB TYR A 35 -7.496 -13.568 1.253 1.00 0.00 C ATOM 490 CG TYR A 35 -8.027 -13.532 2.668 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.366 -13.787 2.936 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.189 -13.243 3.738 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.855 -13.753 4.227 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.669 -13.209 5.033 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.003 -13.464 5.272 1.00 0.00 C ATOM 496 OH TYR A 35 -9.486 -13.432 6.560 1.00 0.00 O ATOM 0 H TYR A 35 -7.032 -12.794 -1.438 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.785 -11.919 0.770 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.908 -14.438 0.741 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.414 -13.699 1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -10.036 -14.016 2.121 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.144 -13.041 3.554 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.899 -13.952 4.417 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.003 -12.984 5.853 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.444 -13.636 6.555 1.00 0.00 H new ATOM 506 N GLN A 36 -7.200 -10.014 0.897 1.00 0.00 N ATOM 507 CA GLN A 36 -6.284 -8.905 1.139 1.00 0.00 C ATOM 508 C GLN A 36 -6.600 -8.216 2.462 1.00 0.00 C ATOM 509 O GLN A 36 -7.753 -8.181 2.896 1.00 0.00 O ATOM 510 CB GLN A 36 -6.360 -7.894 -0.007 1.00 0.00 C ATOM 511 CG GLN A 36 -5.540 -8.292 -1.224 1.00 0.00 C ATOM 512 CD GLN A 36 -6.123 -7.762 -2.519 1.00 0.00 C ATOM 513 OE1 GLN A 36 -5.649 -6.765 -3.065 1.00 0.00 O ATOM 514 NE2 GLN A 36 -7.158 -8.428 -3.019 1.00 0.00 N ATOM 0 H GLN A 36 -8.187 -9.756 0.909 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.273 -9.308 1.193 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.401 -7.772 -0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.016 -6.924 0.352 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.522 -7.920 -1.109 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.478 -9.379 -1.276 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.519 -9.249 -2.533 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.592 -8.118 -3.889 1.00 0.00 H new ATOM 523 N LEU A 37 -5.571 -7.670 3.100 1.00 0.00 N ATOM 524 CA LEU A 37 -5.739 -6.981 4.375 1.00 0.00 C ATOM 525 C LEU A 37 -4.653 -5.928 4.572 1.00 0.00 C ATOM 526 O LEU A 37 -3.560 -6.035 4.014 1.00 0.00 O ATOM 527 CB LEU A 37 -5.706 -7.986 5.528 1.00 0.00 C ATOM 528 CG LEU A 37 -6.753 -9.099 5.477 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.421 -10.190 6.484 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.143 -8.537 5.736 1.00 0.00 C ATOM 0 H LEU A 37 -4.611 -7.691 2.755 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.707 -6.480 4.365 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.718 -8.445 5.556 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.830 -7.440 6.463 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.741 -9.537 4.479 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.177 -10.974 6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.443 -10.613 6.253 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.405 -9.766 7.488 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.875 -9.344 5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.170 -8.072 6.721 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.382 -7.792 4.977 1.00 0.00 H new ATOM 542 N CYS A 38 -4.960 -4.911 5.371 1.00 0.00 N ATOM 543 CA CYS A 38 -4.011 -3.839 5.644 1.00 0.00 C ATOM 544 C CYS A 38 -3.250 -4.103 6.940 1.00 0.00 C ATOM 545 O CYS A 38 -3.581 -5.023 7.688 1.00 0.00 O ATOM 546 CB CYS A 38 -4.738 -2.496 5.731 1.00 0.00 C ATOM 547 SG CYS A 38 -5.827 -2.333 7.183 1.00 0.00 S ATOM 0 H CYS A 38 -5.859 -4.807 5.841 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.294 -3.804 4.823 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.999 -1.695 5.753 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.332 -2.357 4.827 1.00 0.00 H new ATOM 552 N GLN A 39 -2.231 -3.290 7.198 1.00 0.00 N ATOM 553 CA GLN A 39 -1.424 -3.437 8.404 1.00 0.00 C ATOM 554 C GLN A 39 -2.304 -3.709 9.619 1.00 0.00 C ATOM 555 O GLN A 39 -2.030 -4.616 10.405 1.00 0.00 O ATOM 556 CB GLN A 39 -0.586 -2.178 8.638 1.00 0.00 C ATOM 557 CG GLN A 39 0.145 -2.174 9.970 1.00 0.00 C ATOM 558 CD GLN A 39 0.451 -0.773 10.463 1.00 0.00 C ATOM 559 OE1 GLN A 39 0.999 0.050 9.729 1.00 0.00 O ATOM 560 NE2 GLN A 39 0.098 -0.495 11.713 1.00 0.00 N ATOM 0 H GLN A 39 -1.945 -2.523 6.589 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.758 -4.288 8.264 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.142 -2.081 7.833 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.236 -1.304 8.587 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.460 -2.693 10.714 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.076 -2.732 9.871 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.354 -1.208 12.286 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.279 0.431 12.100 1.00 0.00 H new ATOM 569 N ASP A 40 -3.362 -2.919 9.766 1.00 0.00 N ATOM 570 CA ASP A 40 -4.283 -3.076 10.886 1.00 0.00 C ATOM 571 C ASP A 40 -4.972 -4.436 10.837 1.00 0.00 C ATOM 572 O ASP A 40 -4.821 -5.253 11.745 1.00 0.00 O ATOM 573 CB ASP A 40 -5.330 -1.960 10.872 1.00 0.00 C ATOM 574 CG ASP A 40 -4.706 -0.583 10.753 1.00 0.00 C ATOM 575 OD1 ASP A 40 -3.943 -0.197 11.662 1.00 0.00 O ATOM 576 OD2 ASP A 40 -4.983 0.109 9.750 1.00 0.00 O ATOM 0 H ASP A 40 -3.603 -2.164 9.124 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.707 -3.014 11.809 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.015 -2.119 10.039 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.922 -2.010 11.786 1.00 0.00 H new ATOM 581 N CYS A 41 -5.729 -4.672 9.770 1.00 0.00 N ATOM 582 CA CYS A 41 -6.442 -5.933 9.603 1.00 0.00 C ATOM 583 C CYS A 41 -5.554 -7.115 9.980 1.00 0.00 C ATOM 584 O CYS A 41 -5.901 -7.911 10.853 1.00 0.00 O ATOM 585 CB CYS A 41 -6.923 -6.082 8.158 1.00 0.00 C ATOM 586 SG CYS A 41 -8.420 -5.121 7.768 1.00 0.00 S ATOM 0 H CYS A 41 -5.864 -4.007 9.009 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.306 -5.925 10.268 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.122 -5.774 7.486 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.119 -7.136 7.959 1.00 0.00 H new ATOM 591 N PHE A 42 -4.408 -7.222 9.318 1.00 0.00 N ATOM 592 CA PHE A 42 -3.470 -8.306 9.583 1.00 0.00 C ATOM 593 C PHE A 42 -3.115 -8.369 11.065 1.00 0.00 C ATOM 594 O PHE A 42 -3.301 -9.398 11.716 1.00 0.00 O ATOM 595 CB PHE A 42 -2.199 -8.125 8.750 1.00 0.00 C ATOM 596 CG PHE A 42 -1.306 -9.333 8.748 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.813 -10.585 8.440 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.041 -9.216 9.053 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.994 -11.698 8.438 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.865 -10.325 9.052 1.00 0.00 C ATOM 601 CZ PHE A 42 0.347 -11.568 8.744 1.00 0.00 C ATOM 0 H PHE A 42 -4.106 -6.571 8.593 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.950 -9.244 9.302 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.478 -7.888 7.723 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.641 -7.271 9.134 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.860 -10.692 8.199 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.451 -8.247 9.294 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.402 -12.669 8.197 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.913 -10.220 9.292 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.989 -12.436 8.742 1.00 0.00 H new ATOM 611 N TRP A 43 -2.605 -7.262 11.593 1.00 0.00 N ATOM 612 CA TRP A 43 -2.224 -7.190 12.999 1.00 0.00 C ATOM 613 C TRP A 43 -3.284 -7.837 13.883 1.00 0.00 C ATOM 614 O TRP A 43 -2.979 -8.711 14.695 1.00 0.00 O ATOM 615 CB TRP A 43 -2.011 -5.735 13.417 1.00 0.00 C ATOM 616 CG TRP A 43 -0.685 -5.182 12.991 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.050 -5.401 11.802 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.168 -4.319 13.751 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.147 -4.727 11.778 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.304 -4.055 12.961 1.00 0.00 C ATOM 621 CE3 TRP A 43 0.082 -3.743 15.021 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.344 -3.241 13.402 1.00 0.00 C ATOM 623 CZ3 TRP A 43 1.115 -2.935 15.458 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.234 -2.690 14.650 1.00 0.00 C ATOM 0 H TRP A 43 -2.446 -6.402 11.069 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.289 -7.737 13.126 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.806 -5.122 12.991 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.096 -5.660 14.501 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.432 -6.014 10.999 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.811 -4.727 11.004 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.776 -3.926 15.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.207 -3.051 12.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.059 -2.485 16.438 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.025 -2.054 15.020 1.00 0.00 H new ATOM 635 N ARG A 44 -4.529 -7.403 13.722 1.00 0.00 N ATOM 636 CA ARG A 44 -5.634 -7.939 14.507 1.00 0.00 C ATOM 637 C ARG A 44 -5.846 -9.420 14.206 1.00 0.00 C ATOM 638 O ARG A 44 -6.128 -10.213 15.104 1.00 0.00 O ATOM 639 CB ARG A 44 -6.918 -7.160 14.219 1.00 0.00 C ATOM 640 CG ARG A 44 -6.798 -5.668 14.483 1.00 0.00 C ATOM 641 CD ARG A 44 -7.119 -5.331 15.931 1.00 0.00 C ATOM 642 NE ARG A 44 -6.529 -4.059 16.341 1.00 0.00 N ATOM 643 CZ ARG A 44 -6.253 -3.750 17.603 1.00 0.00 C ATOM 644 NH1 ARG A 44 -6.512 -4.616 18.573 1.00 0.00 N ATOM 645 NH2 ARG A 44 -5.715 -2.573 17.896 1.00 0.00 N ATOM 0 H ARG A 44 -4.798 -6.681 13.054 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.382 -7.832 15.562 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.201 -7.314 13.178 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.724 -7.565 14.831 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.787 -5.336 14.246 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.475 -5.125 13.823 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.200 -5.288 16.062 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.751 -6.127 16.579 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.317 -3.371 15.619 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.924 -5.522 18.351 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.299 -4.376 19.541 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.513 -1.905 17.152 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.503 -2.336 18.865 1.00 0.00 H new ATOM 659 N GLY A 45 -5.709 -9.786 12.935 1.00 0.00 N ATOM 660 CA GLY A 45 -5.890 -11.170 12.538 1.00 0.00 C ATOM 661 C GLY A 45 -7.278 -11.440 11.991 1.00 0.00 C ATOM 662 O GLY A 45 -8.266 -11.362 12.721 1.00 0.00 O ATOM 0 H GLY A 45 -5.476 -9.149 12.173 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.148 -11.428 11.782 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.709 -11.817 13.396 1.00 0.00 H new ATOM 666 N HIS A 46 -7.353 -11.756 10.702 1.00 0.00 N ATOM 667 CA HIS A 46 -8.631 -12.037 10.058 1.00 0.00 C ATOM 668 C HIS A 46 -8.619 -13.417 9.406 1.00 0.00 C ATOM 669 O HIS A 46 -7.581 -13.885 8.941 1.00 0.00 O ATOM 670 CB HIS A 46 -8.944 -10.968 9.010 1.00 0.00 C ATOM 671 CG HIS A 46 -9.704 -9.799 9.557 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.579 -9.049 8.799 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.717 -9.252 10.795 1.00 0.00 C ATOM 674 CE1 HIS A 46 -11.096 -8.091 9.547 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.590 -8.192 10.763 1.00 0.00 N ATOM 0 H HIS A 46 -6.545 -11.824 10.084 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.407 -12.023 10.824 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.010 -10.612 8.575 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.520 -11.420 8.202 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.147 -9.587 11.649 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.811 -7.351 9.220 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.811 -7.582 11.550 1.00 0.00 H new ATOM 683 N ALA A 47 -9.781 -14.062 9.377 1.00 0.00 N ATOM 684 CA ALA A 47 -9.904 -15.387 8.781 1.00 0.00 C ATOM 685 C ALA A 47 -11.357 -15.849 8.766 1.00 0.00 C ATOM 686 O ALA A 47 -12.257 -15.114 9.171 1.00 0.00 O ATOM 687 CB ALA A 47 -9.038 -16.386 9.533 1.00 0.00 C ATOM 0 H ALA A 47 -10.650 -13.689 9.759 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.558 -15.328 7.749 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.140 -17.371 9.077 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.996 -16.071 9.487 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.357 -16.433 10.574 1.00 0.00 H new ATOM 693 N GLY A 48 -11.579 -17.072 8.294 1.00 0.00 N ATOM 694 CA GLY A 48 -12.925 -17.611 8.235 1.00 0.00 C ATOM 695 C GLY A 48 -12.963 -19.018 7.671 1.00 0.00 C ATOM 696 O GLY A 48 -11.928 -19.577 7.311 1.00 0.00 O ATOM 0 H GLY A 48 -10.851 -17.699 7.952 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.356 -17.613 9.236 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.547 -16.960 7.621 1.00 0.00 H new ATOM 700 N GLY A 49 -14.159 -19.593 7.597 1.00 0.00 N ATOM 701 CA GLY A 49 -14.304 -20.939 7.074 1.00 0.00 C ATOM 702 C GLY A 49 -13.383 -21.208 5.902 1.00 0.00 C ATOM 703 O GLY A 49 -12.959 -22.343 5.684 1.00 0.00 O ATOM 0 H GLY A 49 -15.030 -19.151 7.890 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.097 -21.658 7.867 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.337 -21.095 6.764 1.00 0.00 H new ATOM 707 N SER A 50 -13.072 -20.162 5.143 1.00 0.00 N ATOM 708 CA SER A 50 -12.199 -20.292 3.982 1.00 0.00 C ATOM 709 C SER A 50 -10.743 -20.044 4.367 1.00 0.00 C ATOM 710 O SER A 50 -9.944 -20.977 4.452 1.00 0.00 O ATOM 711 CB SER A 50 -12.622 -19.312 2.886 1.00 0.00 C ATOM 712 OG SER A 50 -11.609 -19.174 1.906 1.00 0.00 O ATOM 0 H SER A 50 -13.412 -19.215 5.311 1.00 0.00 H new ATOM 0 HA SER A 50 -12.289 -21.310 3.603 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.541 -19.662 2.416 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.840 -18.340 3.328 1.00 0.00 H new ATOM 0 HG SER A 50 -11.905 -18.544 1.216 1.00 0.00 H new ATOM 718 N HIS A 51 -10.406 -18.779 4.599 1.00 0.00 N ATOM 719 CA HIS A 51 -9.047 -18.407 4.975 1.00 0.00 C ATOM 720 C HIS A 51 -8.699 -18.950 6.358 1.00 0.00 C ATOM 721 O HIS A 51 -9.565 -19.074 7.223 1.00 0.00 O ATOM 722 CB HIS A 51 -8.888 -16.887 4.956 1.00 0.00 C ATOM 723 CG HIS A 51 -7.526 -16.422 5.370 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.449 -16.388 4.509 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.069 -15.968 6.560 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.388 -15.936 5.153 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.737 -15.673 6.399 1.00 0.00 N ATOM 0 H HIS A 51 -11.055 -17.995 4.533 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.362 -18.845 4.249 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.098 -16.521 3.951 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.631 -16.444 5.619 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.644 -15.858 7.467 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.402 -15.804 4.732 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.118 -15.310 7.124 1.00 0.00 H new ATOM 735 N SER A 52 -7.425 -19.272 6.558 1.00 0.00 N ATOM 736 CA SER A 52 -6.963 -19.805 7.834 1.00 0.00 C ATOM 737 C SER A 52 -6.033 -18.817 8.532 1.00 0.00 C ATOM 738 O SER A 52 -5.122 -18.265 7.917 1.00 0.00 O ATOM 739 CB SER A 52 -6.242 -21.138 7.623 1.00 0.00 C ATOM 740 OG SER A 52 -6.311 -21.945 8.786 1.00 0.00 O ATOM 0 H SER A 52 -6.695 -19.173 5.853 1.00 0.00 H new ATOM 0 HA SER A 52 -7.835 -19.967 8.468 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.689 -21.668 6.782 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.199 -20.954 7.366 1.00 0.00 H new ATOM 0 HG SER A 52 -5.844 -22.792 8.625 1.00 0.00 H new ATOM 746 N ASN A 53 -6.273 -18.598 9.821 1.00 0.00 N ATOM 747 CA ASN A 53 -5.459 -17.676 10.604 1.00 0.00 C ATOM 748 C ASN A 53 -3.973 -17.977 10.428 1.00 0.00 C ATOM 749 O ASN A 53 -3.128 -17.099 10.596 1.00 0.00 O ATOM 750 CB ASN A 53 -5.835 -17.760 12.084 1.00 0.00 C ATOM 751 CG ASN A 53 -5.979 -19.192 12.564 1.00 0.00 C ATOM 752 OD1 ASN A 53 -6.998 -19.839 12.324 1.00 0.00 O ATOM 753 ND2 ASN A 53 -4.955 -19.693 13.245 1.00 0.00 N ATOM 0 H ASN A 53 -7.024 -19.047 10.345 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.653 -16.666 10.244 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.074 -17.255 12.679 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.772 -17.229 12.249 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.994 -20.651 13.593 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.130 -19.120 13.420 1.00 0.00 H new ATOM 760 N GLN A 54 -3.665 -19.224 10.087 1.00 0.00 N ATOM 761 CA GLN A 54 -2.282 -19.641 9.888 1.00 0.00 C ATOM 762 C GLN A 54 -1.725 -19.078 8.585 1.00 0.00 C ATOM 763 O GLN A 54 -0.543 -18.744 8.495 1.00 0.00 O ATOM 764 CB GLN A 54 -2.183 -21.167 9.881 1.00 0.00 C ATOM 765 CG GLN A 54 -2.146 -21.781 11.272 1.00 0.00 C ATOM 766 CD GLN A 54 -2.660 -23.207 11.294 1.00 0.00 C ATOM 767 OE1 GLN A 54 -2.238 -24.044 10.496 1.00 0.00 O ATOM 768 NE2 GLN A 54 -3.577 -23.491 12.211 1.00 0.00 N ATOM 0 H GLN A 54 -4.354 -19.963 9.943 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.689 -19.249 10.714 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.033 -21.575 9.335 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.285 -21.462 9.339 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.122 -21.762 11.646 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.745 -21.172 11.950 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.898 -22.766 12.853 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.960 -24.434 12.274 1.00 0.00 H new ATOM 777 N HIS A 55 -2.585 -18.975 7.576 1.00 0.00 N ATOM 778 CA HIS A 55 -2.179 -18.451 6.276 1.00 0.00 C ATOM 779 C HIS A 55 -1.373 -17.165 6.436 1.00 0.00 C ATOM 780 O HIS A 55 -1.814 -16.224 7.095 1.00 0.00 O ATOM 781 CB HIS A 55 -3.406 -18.192 5.401 1.00 0.00 C ATOM 782 CG HIS A 55 -3.961 -19.430 4.767 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.862 -19.402 3.723 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.736 -20.738 5.032 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.169 -20.639 3.375 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.498 -21.469 4.154 1.00 0.00 N ATOM 0 H HIS A 55 -3.566 -19.247 7.633 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.548 -19.197 5.792 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.182 -17.725 6.007 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.141 -17.481 4.619 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.079 -21.133 5.793 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.852 -20.923 2.588 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -4.539 -22.487 4.110 1.00 0.00 H new ATOM 794 N GLN A 56 -0.191 -17.134 5.829 1.00 0.00 N ATOM 795 CA GLN A 56 0.676 -15.965 5.906 1.00 0.00 C ATOM 796 C GLN A 56 0.263 -14.913 4.882 1.00 0.00 C ATOM 797 O GLN A 56 -0.485 -15.201 3.949 1.00 0.00 O ATOM 798 CB GLN A 56 2.134 -16.369 5.680 1.00 0.00 C ATOM 799 CG GLN A 56 2.850 -16.798 6.950 1.00 0.00 C ATOM 800 CD GLN A 56 2.965 -15.677 7.964 1.00 0.00 C ATOM 801 OE1 GLN A 56 3.730 -14.731 7.776 1.00 0.00 O ATOM 802 NE2 GLN A 56 2.202 -15.776 9.046 1.00 0.00 N ATOM 0 H GLN A 56 0.188 -17.905 5.279 1.00 0.00 H new ATOM 0 HA GLN A 56 0.576 -15.535 6.903 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.168 -17.186 4.960 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.670 -15.530 5.236 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.315 -17.635 7.399 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.848 -17.157 6.696 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.582 -16.578 9.161 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.236 -15.050 9.762 1.00 0.00 H new ATOM 811 N MET A 57 0.755 -13.691 5.065 1.00 0.00 N ATOM 812 CA MET A 57 0.437 -12.596 4.155 1.00 0.00 C ATOM 813 C MET A 57 1.709 -11.933 3.638 1.00 0.00 C ATOM 814 O MET A 57 2.671 -11.744 4.383 1.00 0.00 O ATOM 815 CB MET A 57 -0.443 -11.561 4.858 1.00 0.00 C ATOM 816 CG MET A 57 -1.826 -12.081 5.217 1.00 0.00 C ATOM 817 SD MET A 57 -3.070 -10.777 5.256 1.00 0.00 S ATOM 818 CE MET A 57 -4.084 -11.234 3.852 1.00 0.00 C ATOM 0 H MET A 57 1.374 -13.435 5.834 1.00 0.00 H new ATOM 0 HA MET A 57 -0.107 -13.008 3.305 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.058 -11.228 5.767 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.548 -10.688 4.214 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.124 -12.840 4.493 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.785 -12.568 6.191 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.070 -10.780 3.952 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.614 -10.882 2.934 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.186 -12.319 3.814 1.00 0.00 H new ATOM 828 N LYS A 58 1.708 -11.580 2.357 1.00 0.00 N ATOM 829 CA LYS A 58 2.861 -10.936 1.739 1.00 0.00 C ATOM 830 C LYS A 58 2.575 -9.465 1.454 1.00 0.00 C ATOM 831 O LYS A 58 1.428 -9.079 1.235 1.00 0.00 O ATOM 832 CB LYS A 58 3.238 -11.655 0.442 1.00 0.00 C ATOM 833 CG LYS A 58 3.546 -13.130 0.631 1.00 0.00 C ATOM 834 CD LYS A 58 4.814 -13.336 1.442 1.00 0.00 C ATOM 835 CE LYS A 58 6.059 -13.114 0.596 1.00 0.00 C ATOM 836 NZ LYS A 58 6.361 -11.666 0.424 1.00 0.00 N ATOM 0 H LYS A 58 0.921 -11.729 1.726 1.00 0.00 H new ATOM 0 HA LYS A 58 3.697 -10.996 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.420 -11.552 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.107 -11.164 0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.709 -13.616 1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.654 -13.608 -0.343 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.821 -12.650 2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.826 -14.346 1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.910 -13.609 1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.921 -13.575 -0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.385 -11.511 0.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.053 -11.357 -0.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.856 -11.118 1.149 1.00 0.00 H new ATOM 850 N GLU A 59 3.626 -8.651 1.456 1.00 0.00 N ATOM 851 CA GLU A 59 3.486 -7.223 1.196 1.00 0.00 C ATOM 852 C GLU A 59 3.622 -6.925 -0.294 1.00 0.00 C ATOM 853 O GLU A 59 4.519 -7.440 -0.962 1.00 0.00 O ATOM 854 CB GLU A 59 4.535 -6.434 1.983 1.00 0.00 C ATOM 855 CG GLU A 59 4.387 -4.927 1.852 1.00 0.00 C ATOM 856 CD GLU A 59 5.558 -4.172 2.450 1.00 0.00 C ATOM 857 OE1 GLU A 59 6.128 -4.657 3.450 1.00 0.00 O ATOM 858 OE2 GLU A 59 5.905 -3.097 1.918 1.00 0.00 O ATOM 0 H GLU A 59 4.583 -8.956 1.635 1.00 0.00 H new ATOM 0 HA GLU A 59 2.492 -6.916 1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.468 -6.707 3.036 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.528 -6.724 1.641 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.291 -4.665 0.798 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.467 -4.612 2.344 1.00 0.00 H new ATOM 865 N TYR A 60 2.724 -6.092 -0.809 1.00 0.00 N ATOM 866 CA TYR A 60 2.741 -5.728 -2.220 1.00 0.00 C ATOM 867 C TYR A 60 2.373 -4.259 -2.408 1.00 0.00 C ATOM 868 O TYR A 60 1.367 -3.785 -1.878 1.00 0.00 O ATOM 869 CB TYR A 60 1.773 -6.612 -3.008 1.00 0.00 C ATOM 870 CG TYR A 60 2.148 -8.077 -3.000 1.00 0.00 C ATOM 871 CD1 TYR A 60 3.373 -8.503 -3.499 1.00 0.00 C ATOM 872 CD2 TYR A 60 1.278 -9.034 -2.493 1.00 0.00 C ATOM 873 CE1 TYR A 60 3.719 -9.841 -3.494 1.00 0.00 C ATOM 874 CE2 TYR A 60 1.617 -10.374 -2.483 1.00 0.00 C ATOM 875 CZ TYR A 60 2.838 -10.772 -2.985 1.00 0.00 C ATOM 876 OH TYR A 60 3.180 -12.105 -2.978 1.00 0.00 O ATOM 0 H TYR A 60 1.976 -5.657 -0.270 1.00 0.00 H new ATOM 0 HA TYR A 60 3.752 -5.882 -2.597 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.771 -6.500 -2.593 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.732 -6.262 -4.039 1.00 0.00 H new ATOM 0 HD1 TYR A 60 4.066 -7.777 -3.897 1.00 0.00 H new ATOM 0 HD2 TYR A 60 0.320 -8.726 -2.100 1.00 0.00 H new ATOM 0 HE1 TYR A 60 4.674 -10.156 -3.887 1.00 0.00 H new ATOM 0 HE2 TYR A 60 0.929 -11.105 -2.084 1.00 0.00 H new ATOM 0 HH TYR A 60 2.450 -12.628 -2.585 1.00 0.00 H new ATOM 886 N THR A 61 3.195 -3.542 -3.168 1.00 0.00 N ATOM 887 CA THR A 61 2.958 -2.128 -3.427 1.00 0.00 C ATOM 888 C THR A 61 2.233 -1.925 -4.753 1.00 0.00 C ATOM 889 O THR A 61 2.863 -1.716 -5.790 1.00 0.00 O ATOM 890 CB THR A 61 4.277 -1.332 -3.449 1.00 0.00 C ATOM 891 OG1 THR A 61 5.011 -1.567 -2.242 1.00 0.00 O ATOM 892 CG2 THR A 61 4.008 0.157 -3.603 1.00 0.00 C ATOM 0 H THR A 61 4.031 -3.918 -3.615 1.00 0.00 H new ATOM 0 HA THR A 61 2.333 -1.759 -2.614 1.00 0.00 H new ATOM 0 HB THR A 61 4.865 -1.669 -4.303 1.00 0.00 H new ATOM 0 HG1 THR A 61 5.849 -1.059 -2.264 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.954 0.698 -3.616 1.00 0.00 H new ATOM 0 HG22 THR A 61 3.475 0.336 -4.537 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.402 0.506 -2.767 1.00 0.00 H new ATOM 900 N SER A 62 0.906 -1.987 -4.712 1.00 0.00 N ATOM 901 CA SER A 62 0.096 -1.813 -5.912 1.00 0.00 C ATOM 902 C SER A 62 -0.783 -0.571 -5.799 1.00 0.00 C ATOM 903 O SER A 62 -0.904 0.205 -6.746 1.00 0.00 O ATOM 904 CB SER A 62 -0.776 -3.049 -6.148 1.00 0.00 C ATOM 905 OG SER A 62 -1.899 -3.053 -5.284 1.00 0.00 O ATOM 0 H SER A 62 0.369 -2.156 -3.861 1.00 0.00 H new ATOM 0 HA SER A 62 0.769 -1.684 -6.759 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.111 -3.069 -7.185 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.186 -3.951 -5.986 1.00 0.00 H new ATOM 0 HG SER A 62 -2.713 -3.209 -5.807 1.00 0.00 H new ATOM 911 N TRP A 63 -1.393 -0.391 -4.633 1.00 0.00 N ATOM 912 CA TRP A 63 -2.261 0.757 -4.395 1.00 0.00 C ATOM 913 C TRP A 63 -1.763 1.983 -5.151 1.00 0.00 C ATOM 914 O TRP A 63 -0.603 2.359 -4.989 1.00 0.00 O ATOM 915 CB TRP A 63 -2.338 1.062 -2.898 1.00 0.00 C ATOM 916 CG TRP A 63 -3.120 0.044 -2.123 1.00 0.00 C ATOM 917 CD1 TRP A 63 -4.080 -0.796 -2.611 1.00 0.00 C ATOM 918 CD2 TRP A 63 -3.010 -0.238 -0.724 1.00 0.00 C ATOM 919 NE1 TRP A 63 -4.573 -1.584 -1.599 1.00 0.00 N ATOM 920 CE2 TRP A 63 -3.932 -1.262 -0.432 1.00 0.00 C ATOM 921 CE3 TRP A 63 -2.220 0.273 0.310 1.00 0.00 C ATOM 922 CZ2 TRP A 63 -4.085 -1.781 0.851 1.00 0.00 C ATOM 923 CZ3 TRP A 63 -2.373 -0.244 1.582 1.00 0.00 C ATOM 924 CH2 TRP A 63 -3.299 -1.262 1.844 1.00 0.00 C ATOM 0 H TRP A 63 -1.303 -1.024 -3.838 1.00 0.00 H new ATOM 0 HA TRP A 63 -3.258 0.509 -4.760 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -1.327 1.118 -2.494 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -2.792 2.043 -2.757 1.00 0.00 H new ATOM 0 HD1 TRP A 63 -4.404 -0.835 -3.641 1.00 0.00 H new ATOM 0 HE1 TRP A 63 -5.299 -2.294 -1.700 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -1.503 1.058 0.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -4.799 -2.565 1.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -1.768 0.143 2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -3.395 -1.645 2.849 1.00 0.00 H new TER 935 TRP A 63 HETATM 936 ZN ZN A 201 -7.816 -3.304 6.584 1.00 0.00 ZN HETATM 937 ZN ZN A 401 -5.529 -17.558 3.085 1.00 0.00 ZN