USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 Set 1.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 151:sc= -0.328 (180deg=-1.16) USER MOD Set 2.2: A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.092 (180deg=0) USER MOD Single : A 2 SER OG : rot 29:sc= 1.2 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -160: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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.195 K(o=-0.2,f=-1) USER MOD Single : A 29 ASN : amide:sc= -0.663 K(o=-0.66,f=-2.8!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 45:sc= 0.735 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.014 -25.654 3.270 1.00 0.00 N ATOM 2 CA GLY A 1 -0.311 -24.645 2.269 1.00 0.00 C ATOM 3 C GLY A 1 -1.797 -24.371 2.147 1.00 0.00 C ATOM 4 O GLY A 1 -2.613 -25.035 2.786 1.00 0.00 O ATOM 0 H1 GLY A 1 0.585 -25.240 4.013 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.901 -25.997 3.691 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.487 -26.448 2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.206 -23.720 2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.076 -24.970 1.303 1.00 0.00 H new ATOM 8 N SER A 2 -2.149 -23.388 1.324 1.00 0.00 N ATOM 9 CA SER A 2 -3.547 -23.023 1.124 1.00 0.00 C ATOM 10 C SER A 2 -3.712 -22.173 -0.132 1.00 0.00 C ATOM 11 O SER A 2 -2.939 -21.246 -0.373 1.00 0.00 O ATOM 12 CB SER A 2 -4.077 -22.263 2.341 1.00 0.00 C ATOM 13 OG SER A 2 -4.486 -23.157 3.362 1.00 0.00 O ATOM 0 H SER A 2 -1.486 -22.831 0.785 1.00 0.00 H new ATOM 0 HA SER A 2 -4.122 -23.941 0.999 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.303 -21.598 2.724 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.918 -21.636 2.044 1.00 0.00 H new ATOM 0 HG SER A 2 -3.962 -23.983 3.303 1.00 0.00 H new ATOM 19 N SER A 3 -4.726 -22.496 -0.929 1.00 0.00 N ATOM 20 CA SER A 3 -4.991 -21.765 -2.162 1.00 0.00 C ATOM 21 C SER A 3 -6.491 -21.575 -2.369 1.00 0.00 C ATOM 22 O SER A 3 -7.302 -22.345 -1.857 1.00 0.00 O ATOM 23 CB SER A 3 -4.390 -22.505 -3.358 1.00 0.00 C ATOM 24 OG SER A 3 -5.100 -23.702 -3.626 1.00 0.00 O ATOM 0 H SER A 3 -5.377 -23.259 -0.743 1.00 0.00 H new ATOM 0 HA SER A 3 -4.525 -20.783 -2.080 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.412 -21.861 -4.237 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.344 -22.736 -3.158 1.00 0.00 H new ATOM 0 HG SER A 3 -4.698 -24.156 -4.396 1.00 0.00 H new ATOM 30 N GLY A 4 -6.852 -20.541 -3.124 1.00 0.00 N ATOM 31 CA GLY A 4 -8.253 -20.267 -3.385 1.00 0.00 C ATOM 32 C GLY A 4 -8.778 -19.103 -2.569 1.00 0.00 C ATOM 33 O GLY A 4 -8.098 -18.089 -2.411 1.00 0.00 O ATOM 0 H GLY A 4 -6.199 -19.889 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.387 -20.053 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.842 -21.157 -3.163 1.00 0.00 H new ATOM 37 N SER A 5 -9.993 -19.247 -2.049 1.00 0.00 N ATOM 38 CA SER A 5 -10.612 -18.197 -1.249 1.00 0.00 C ATOM 39 C SER A 5 -10.515 -18.520 0.239 1.00 0.00 C ATOM 40 O SER A 5 -11.465 -19.025 0.839 1.00 0.00 O ATOM 41 CB SER A 5 -12.077 -18.018 -1.650 1.00 0.00 C ATOM 42 OG SER A 5 -12.204 -17.100 -2.721 1.00 0.00 O ATOM 0 H SER A 5 -10.568 -20.081 -2.168 1.00 0.00 H new ATOM 0 HA SER A 5 -10.076 -17.267 -1.437 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.498 -18.981 -1.940 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.651 -17.664 -0.794 1.00 0.00 H new ATOM 0 HG SER A 5 -13.150 -17.004 -2.960 1.00 0.00 H new ATOM 48 N SER A 6 -9.361 -18.225 0.829 1.00 0.00 N ATOM 49 CA SER A 6 -9.138 -18.487 2.246 1.00 0.00 C ATOM 50 C SER A 6 -9.522 -17.275 3.089 1.00 0.00 C ATOM 51 O SER A 6 -10.336 -17.376 4.007 1.00 0.00 O ATOM 52 CB SER A 6 -7.673 -18.851 2.494 1.00 0.00 C ATOM 53 OG SER A 6 -7.454 -20.238 2.305 1.00 0.00 O ATOM 0 H SER A 6 -8.566 -17.804 0.348 1.00 0.00 H new ATOM 0 HA SER A 6 -9.769 -19.326 2.539 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.034 -18.283 1.818 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.392 -18.570 3.509 1.00 0.00 H new ATOM 0 HG SER A 6 -6.628 -20.504 2.760 1.00 0.00 H new ATOM 59 N GLY A 7 -8.930 -16.128 2.771 1.00 0.00 N ATOM 60 CA GLY A 7 -9.222 -14.912 3.508 1.00 0.00 C ATOM 61 C GLY A 7 -10.226 -14.028 2.794 1.00 0.00 C ATOM 62 O GLY A 7 -9.861 -13.251 1.912 1.00 0.00 O ATOM 0 H GLY A 7 -8.253 -16.019 2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.608 -15.172 4.494 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.298 -14.355 3.664 1.00 0.00 H new ATOM 66 N SER A 8 -11.493 -14.148 3.176 1.00 0.00 N ATOM 67 CA SER A 8 -12.554 -13.357 2.562 1.00 0.00 C ATOM 68 C SER A 8 -12.334 -11.868 2.812 1.00 0.00 C ATOM 69 O SER A 8 -12.466 -11.048 1.903 1.00 0.00 O ATOM 70 CB SER A 8 -13.918 -13.782 3.109 1.00 0.00 C ATOM 71 OG SER A 8 -14.950 -13.503 2.179 1.00 0.00 O ATOM 0 H SER A 8 -11.810 -14.785 3.907 1.00 0.00 H new ATOM 0 HA SER A 8 -12.531 -13.535 1.487 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.906 -14.848 3.335 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.117 -13.260 4.045 1.00 0.00 H new ATOM 0 HG SER A 8 -15.811 -13.785 2.552 1.00 0.00 H new ATOM 77 N GLY A 9 -12.000 -11.525 4.052 1.00 0.00 N ATOM 78 CA GLY A 9 -11.768 -10.135 4.401 1.00 0.00 C ATOM 79 C GLY A 9 -10.530 -9.569 3.733 1.00 0.00 C ATOM 80 O GLY A 9 -9.407 -9.876 4.131 1.00 0.00 O ATOM 0 H GLY A 9 -11.886 -12.185 4.822 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.636 -9.542 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.666 -10.047 5.483 1.00 0.00 H new ATOM 84 N GLU A 10 -10.736 -8.741 2.714 1.00 0.00 N ATOM 85 CA GLU A 10 -9.626 -8.133 1.989 1.00 0.00 C ATOM 86 C GLU A 10 -10.013 -6.755 1.457 1.00 0.00 C ATOM 87 O GLU A 10 -11.096 -6.574 0.900 1.00 0.00 O ATOM 88 CB GLU A 10 -9.190 -9.034 0.831 1.00 0.00 C ATOM 89 CG GLU A 10 -10.278 -9.266 -0.203 1.00 0.00 C ATOM 90 CD GLU A 10 -9.958 -10.416 -1.138 1.00 0.00 C ATOM 91 OE1 GLU A 10 -9.666 -11.522 -0.640 1.00 0.00 O ATOM 92 OE2 GLU A 10 -10.001 -10.208 -2.369 1.00 0.00 O ATOM 0 H GLU A 10 -11.660 -8.476 2.372 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.793 -8.015 2.683 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.324 -8.588 0.341 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.870 -9.996 1.231 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.221 -9.468 0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.419 -8.356 -0.787 1.00 0.00 H new ATOM 99 N LYS A 11 -9.121 -5.787 1.634 1.00 0.00 N ATOM 100 CA LYS A 11 -9.366 -4.426 1.173 1.00 0.00 C ATOM 101 C LYS A 11 -8.797 -4.215 -0.226 1.00 0.00 C ATOM 102 O LYS A 11 -7.746 -4.747 -0.582 1.00 0.00 O ATOM 103 CB LYS A 11 -8.748 -3.417 2.144 1.00 0.00 C ATOM 104 CG LYS A 11 -9.682 -3.003 3.268 1.00 0.00 C ATOM 105 CD LYS A 11 -9.159 -1.782 4.006 1.00 0.00 C ATOM 106 CE LYS A 11 -10.287 -1.003 4.664 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.929 -1.777 5.763 1.00 0.00 N ATOM 0 H LYS A 11 -8.220 -5.920 2.094 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.444 -4.271 1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.844 -3.847 2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.446 -2.529 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.670 -2.788 2.861 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.799 -3.830 3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.440 -2.094 4.764 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.627 -1.135 3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.898 -0.065 5.060 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.036 -0.746 3.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.693 -1.212 6.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.323 -2.660 5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.220 -2.000 6.490 1.00 0.00 H new ATOM 121 N PRO A 12 -9.506 -3.419 -1.040 1.00 0.00 N ATOM 122 CA PRO A 12 -9.090 -3.117 -2.413 1.00 0.00 C ATOM 123 C PRO A 12 -7.852 -2.229 -2.461 1.00 0.00 C ATOM 124 O PRO A 12 -6.947 -2.451 -3.266 1.00 0.00 O ATOM 125 CB PRO A 12 -10.299 -2.383 -2.997 1.00 0.00 C ATOM 126 CG PRO A 12 -10.988 -1.789 -1.817 1.00 0.00 C ATOM 127 CD PRO A 12 -10.769 -2.751 -0.683 1.00 0.00 C ATOM 0 HA PRO A 12 -8.815 -4.017 -2.963 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.991 -1.613 -3.704 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.955 -3.067 -3.536 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.579 -0.807 -1.580 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.051 -1.653 -2.014 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.693 -2.234 0.274 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.590 -3.463 -0.596 1.00 0.00 H new ATOM 135 N TYR A 13 -7.818 -1.222 -1.595 1.00 0.00 N ATOM 136 CA TYR A 13 -6.691 -0.298 -1.541 1.00 0.00 C ATOM 137 C TYR A 13 -5.683 -0.730 -0.481 1.00 0.00 C ATOM 138 O TYR A 13 -5.757 -0.308 0.673 1.00 0.00 O ATOM 139 CB TYR A 13 -7.182 1.121 -1.246 1.00 0.00 C ATOM 140 CG TYR A 13 -8.381 1.531 -2.070 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.259 1.787 -3.430 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.636 1.663 -1.489 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.352 2.162 -4.187 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.735 2.037 -2.238 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.587 2.285 -3.587 1.00 0.00 C ATOM 146 OH TYR A 13 -11.679 2.659 -4.337 1.00 0.00 O ATOM 0 H TYR A 13 -8.558 -1.025 -0.921 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.197 -0.310 -2.512 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.436 1.196 -0.189 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.369 1.823 -1.429 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.293 1.691 -3.904 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.755 1.470 -0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.240 2.358 -5.243 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.704 2.135 -1.770 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.472 2.698 -3.763 1.00 0.00 H new ATOM 156 N LYS A 14 -4.740 -1.576 -0.882 1.00 0.00 N ATOM 157 CA LYS A 14 -3.714 -2.067 0.031 1.00 0.00 C ATOM 158 C LYS A 14 -2.320 -1.703 -0.472 1.00 0.00 C ATOM 159 O LYS A 14 -1.819 -2.298 -1.427 1.00 0.00 O ATOM 160 CB LYS A 14 -3.829 -3.584 0.193 1.00 0.00 C ATOM 161 CG LYS A 14 -3.151 -4.115 1.444 1.00 0.00 C ATOM 162 CD LYS A 14 -1.661 -4.314 1.229 1.00 0.00 C ATOM 163 CE LYS A 14 -1.357 -5.703 0.686 1.00 0.00 C ATOM 164 NZ LYS A 14 -0.013 -5.766 0.047 1.00 0.00 N ATOM 0 H LYS A 14 -4.665 -1.936 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.868 -1.592 1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.883 -3.860 0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.392 -4.068 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.311 -3.420 2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.608 -5.062 1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.289 -3.561 0.534 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.133 -4.167 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.408 -6.429 1.497 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.119 -5.983 -0.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.368 -6.730 0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.095 -5.515 -0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.628 -5.097 0.520 1.00 0.00 H new ATOM 178 N CYS A 15 -1.698 -0.725 0.177 1.00 0.00 N ATOM 179 CA CYS A 15 -0.362 -0.283 -0.203 1.00 0.00 C ATOM 180 C CYS A 15 0.601 -1.465 -0.278 1.00 0.00 C ATOM 181 O CYS A 15 1.146 -1.900 0.736 1.00 0.00 O ATOM 182 CB CYS A 15 0.160 0.751 0.797 1.00 0.00 C ATOM 183 SG CYS A 15 1.691 1.586 0.273 1.00 0.00 S ATOM 0 H CYS A 15 -2.098 -0.223 0.970 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.425 0.175 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.612 1.502 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.336 0.259 1.753 1.00 0.00 H new ATOM 188 N SER A 16 0.805 -1.978 -1.487 1.00 0.00 N ATOM 189 CA SER A 16 1.699 -3.111 -1.695 1.00 0.00 C ATOM 190 C SER A 16 3.124 -2.763 -1.277 1.00 0.00 C ATOM 191 O SER A 16 3.877 -3.624 -0.823 1.00 0.00 O ATOM 192 CB SER A 16 1.678 -3.541 -3.163 1.00 0.00 C ATOM 193 OG SER A 16 0.440 -4.143 -3.500 1.00 0.00 O ATOM 0 H SER A 16 0.364 -1.627 -2.337 1.00 0.00 H new ATOM 0 HA SER A 16 1.348 -3.937 -1.076 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.851 -2.675 -3.802 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.491 -4.243 -3.351 1.00 0.00 H new ATOM 0 HG SER A 16 0.451 -4.407 -4.444 1.00 0.00 H new ATOM 199 N GLU A 17 3.487 -1.493 -1.432 1.00 0.00 N ATOM 200 CA GLU A 17 4.822 -1.031 -1.071 1.00 0.00 C ATOM 201 C GLU A 17 5.196 -1.493 0.334 1.00 0.00 C ATOM 202 O GLU A 17 6.175 -2.216 0.522 1.00 0.00 O ATOM 203 CB GLU A 17 4.897 0.495 -1.155 1.00 0.00 C ATOM 204 CG GLU A 17 5.292 1.011 -2.528 1.00 0.00 C ATOM 205 CD GLU A 17 4.202 0.807 -3.563 1.00 0.00 C ATOM 206 OE1 GLU A 17 4.185 -0.266 -4.202 1.00 0.00 O ATOM 207 OE2 GLU A 17 3.367 1.719 -3.734 1.00 0.00 O ATOM 0 H GLU A 17 2.876 -0.767 -1.805 1.00 0.00 H new ATOM 0 HA GLU A 17 5.532 -1.462 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.928 0.913 -0.884 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.616 0.856 -0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.528 2.073 -2.459 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.199 0.503 -2.856 1.00 0.00 H new ATOM 214 N CYS A 18 4.410 -1.071 1.318 1.00 0.00 N ATOM 215 CA CYS A 18 4.658 -1.439 2.707 1.00 0.00 C ATOM 216 C CYS A 18 3.713 -2.552 3.151 1.00 0.00 C ATOM 217 O CYS A 18 4.117 -3.485 3.844 1.00 0.00 O ATOM 218 CB CYS A 18 4.493 -0.221 3.617 1.00 0.00 C ATOM 219 SG CYS A 18 2.817 0.494 3.606 1.00 0.00 S ATOM 0 H CYS A 18 3.595 -0.473 1.179 1.00 0.00 H new ATOM 0 HA CYS A 18 5.682 -1.804 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.748 -0.506 4.638 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.206 0.546 3.313 1.00 0.00 H new ATOM 224 N GLY A 19 2.450 -2.445 2.747 1.00 0.00 N ATOM 225 CA GLY A 19 1.467 -3.448 3.113 1.00 0.00 C ATOM 226 C GLY A 19 0.329 -2.872 3.932 1.00 0.00 C ATOM 227 O GLY A 19 -0.312 -3.584 4.705 1.00 0.00 O ATOM 0 H GLY A 19 2.091 -1.682 2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.065 -3.905 2.209 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.955 -4.240 3.681 1.00 0.00 H new ATOM 231 N LYS A 20 0.076 -1.578 3.764 1.00 0.00 N ATOM 232 CA LYS A 20 -0.992 -0.906 4.494 1.00 0.00 C ATOM 233 C LYS A 20 -2.321 -1.040 3.758 1.00 0.00 C ATOM 234 O LYS A 20 -2.361 -1.448 2.598 1.00 0.00 O ATOM 235 CB LYS A 20 -0.651 0.573 4.689 1.00 0.00 C ATOM 236 CG LYS A 20 0.316 0.829 5.831 1.00 0.00 C ATOM 237 CD LYS A 20 -0.415 1.019 7.149 1.00 0.00 C ATOM 238 CE LYS A 20 0.533 0.906 8.334 1.00 0.00 C ATOM 239 NZ LYS A 20 1.431 2.089 8.440 1.00 0.00 N ATOM 0 H LYS A 20 0.597 -0.974 3.128 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.088 -1.382 5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.221 0.963 3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.571 1.128 4.872 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.010 -0.008 5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.911 1.716 5.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.899 1.996 7.160 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.203 0.272 7.240 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.045 0.805 9.253 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.134 0.002 8.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.061 1.974 9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.001 2.171 7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.859 2.949 8.561 1.00 0.00 H new ATOM 253 N ALA A 21 -3.408 -0.692 4.440 1.00 0.00 N ATOM 254 CA ALA A 21 -4.738 -0.770 3.849 1.00 0.00 C ATOM 255 C ALA A 21 -5.639 0.342 4.377 1.00 0.00 C ATOM 256 O ALA A 21 -5.536 0.740 5.537 1.00 0.00 O ATOM 257 CB ALA A 21 -5.359 -2.131 4.125 1.00 0.00 C ATOM 0 H ALA A 21 -3.393 -0.353 5.402 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.638 -0.640 2.771 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.352 -2.175 3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.732 -2.911 3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.439 -2.283 5.201 1.00 0.00 H new ATOM 263 N PHE A 22 -6.522 0.839 3.517 1.00 0.00 N ATOM 264 CA PHE A 22 -7.440 1.907 3.897 1.00 0.00 C ATOM 265 C PHE A 22 -8.827 1.665 3.309 1.00 0.00 C ATOM 266 O PHE A 22 -8.990 0.879 2.375 1.00 0.00 O ATOM 267 CB PHE A 22 -6.904 3.261 3.427 1.00 0.00 C ATOM 268 CG PHE A 22 -5.486 3.523 3.849 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.207 4.032 5.107 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.433 3.260 2.987 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.903 4.275 5.497 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.128 3.500 3.372 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.862 4.008 4.629 1.00 0.00 C ATOM 0 H PHE A 22 -6.621 0.520 2.553 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.521 1.914 4.984 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.966 3.310 2.340 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.543 4.052 3.819 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.017 4.241 5.790 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.635 2.863 2.003 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.698 4.673 6.480 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.316 3.291 2.691 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.843 4.196 4.932 1.00 0.00 H new ATOM 283 N HIS A 23 -9.825 2.346 3.864 1.00 0.00 N ATOM 284 CA HIS A 23 -11.200 2.206 3.396 1.00 0.00 C ATOM 285 C HIS A 23 -11.518 3.246 2.326 1.00 0.00 C ATOM 286 O HIS A 23 -12.169 2.943 1.326 1.00 0.00 O ATOM 287 CB HIS A 23 -12.175 2.345 4.564 1.00 0.00 C ATOM 288 CG HIS A 23 -13.613 2.214 4.163 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.091 1.164 3.409 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.678 3.008 4.418 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.388 1.319 3.215 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.770 2.430 3.818 1.00 0.00 N ATOM 0 H HIS A 23 -9.707 3.000 4.638 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.309 1.214 2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.944 1.586 5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.025 3.315 5.038 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.671 3.926 4.987 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.028 0.651 2.658 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.721 2.799 3.835 1.00 0.00 H new ATOM 300 N ARG A 24 -11.054 4.472 2.543 1.00 0.00 N ATOM 301 CA ARG A 24 -11.291 5.558 1.599 1.00 0.00 C ATOM 302 C ARG A 24 -10.053 5.815 0.745 1.00 0.00 C ATOM 303 O ARG A 24 -9.002 6.204 1.256 1.00 0.00 O ATOM 304 CB ARG A 24 -11.683 6.834 2.344 1.00 0.00 C ATOM 305 CG ARG A 24 -13.039 6.749 3.027 1.00 0.00 C ATOM 306 CD ARG A 24 -13.509 8.114 3.505 1.00 0.00 C ATOM 307 NE ARG A 24 -14.849 8.060 4.082 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.393 9.057 4.772 1.00 0.00 C ATOM 309 NH1 ARG A 24 -14.715 10.179 4.968 1.00 0.00 N ATOM 310 NH2 ARG A 24 -16.618 8.932 5.266 1.00 0.00 N ATOM 0 H ARG A 24 -10.511 4.739 3.365 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.110 5.263 0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.922 7.056 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.691 7.667 1.641 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.771 6.333 2.335 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.978 6.067 3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.810 8.499 4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.502 8.813 2.669 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.398 7.211 3.948 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.773 10.279 4.589 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.135 10.943 5.498 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.143 8.070 5.116 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.035 9.698 5.796 1.00 0.00 H new ATOM 324 N HIS A 25 -10.184 5.594 -0.560 1.00 0.00 N ATOM 325 CA HIS A 25 -9.076 5.802 -1.486 1.00 0.00 C ATOM 326 C HIS A 25 -8.260 7.028 -1.089 1.00 0.00 C ATOM 327 O HIS A 25 -7.034 6.966 -0.990 1.00 0.00 O ATOM 328 CB HIS A 25 -9.600 5.964 -2.913 1.00 0.00 C ATOM 329 CG HIS A 25 -8.633 6.643 -3.832 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.539 8.015 -3.945 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.713 6.133 -4.684 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.604 8.318 -4.828 1.00 0.00 C ATOM 333 NE2 HIS A 25 -7.087 7.194 -5.291 1.00 0.00 N ATOM 0 H HIS A 25 -11.046 5.271 -1.000 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.428 4.926 -1.442 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.842 4.981 -3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.528 6.536 -2.888 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.509 5.086 -4.855 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.312 9.315 -5.121 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.344 7.125 -5.986 1.00 0.00 H new ATOM 341 N THR A 26 -8.947 8.144 -0.863 1.00 0.00 N ATOM 342 CA THR A 26 -8.286 9.385 -0.479 1.00 0.00 C ATOM 343 C THR A 26 -7.176 9.126 0.533 1.00 0.00 C ATOM 344 O THR A 26 -6.033 9.540 0.336 1.00 0.00 O ATOM 345 CB THR A 26 -9.286 10.392 0.119 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.151 9.731 1.050 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.116 11.046 -0.976 1.00 0.00 C ATOM 0 H THR A 26 -9.962 8.213 -0.939 1.00 0.00 H new ATOM 0 HA THR A 26 -7.855 9.808 -1.387 1.00 0.00 H new ATOM 0 HB THR A 26 -8.721 11.167 0.637 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.782 10.379 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.815 11.753 -0.529 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.457 11.573 -1.666 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.671 10.280 -1.518 1.00 0.00 H new ATOM 355 N HIS A 27 -7.519 8.438 1.617 1.00 0.00 N ATOM 356 CA HIS A 27 -6.550 8.123 2.661 1.00 0.00 C ATOM 357 C HIS A 27 -5.298 7.485 2.065 1.00 0.00 C ATOM 358 O HIS A 27 -4.182 7.953 2.293 1.00 0.00 O ATOM 359 CB HIS A 27 -7.170 7.185 3.697 1.00 0.00 C ATOM 360 CG HIS A 27 -8.239 7.829 4.524 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.674 7.313 5.726 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.961 8.956 4.317 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.618 8.094 6.222 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.811 9.098 5.386 1.00 0.00 N ATOM 0 H HIS A 27 -8.460 8.088 1.796 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.265 9.054 3.150 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.590 6.319 3.186 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.385 6.816 4.357 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.883 9.620 3.469 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.143 7.938 7.153 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.482 9.855 5.514 1.00 0.00 H new ATOM 372 N LEU A 28 -5.491 6.415 1.302 1.00 0.00 N ATOM 373 CA LEU A 28 -4.378 5.712 0.674 1.00 0.00 C ATOM 374 C LEU A 28 -3.463 6.688 -0.060 1.00 0.00 C ATOM 375 O LEU A 28 -2.312 6.885 0.328 1.00 0.00 O ATOM 376 CB LEU A 28 -4.901 4.655 -0.300 1.00 0.00 C ATOM 377 CG LEU A 28 -3.868 4.049 -1.251 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.960 3.083 -0.506 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.559 3.348 -2.412 1.00 0.00 C ATOM 0 H LEU A 28 -6.408 6.015 1.103 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.801 5.221 1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.351 3.848 0.278 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.697 5.101 -0.896 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.254 4.855 -1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.231 2.661 -1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.439 3.614 0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.558 2.280 -0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.809 2.923 -3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.197 2.552 -2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.167 4.067 -2.961 1.00 0.00 H new ATOM 391 N ASN A 29 -3.983 7.296 -1.120 1.00 0.00 N ATOM 392 CA ASN A 29 -3.213 8.253 -1.907 1.00 0.00 C ATOM 393 C ASN A 29 -2.351 9.130 -1.005 1.00 0.00 C ATOM 394 O ASN A 29 -1.133 9.197 -1.169 1.00 0.00 O ATOM 395 CB ASN A 29 -4.149 9.127 -2.744 1.00 0.00 C ATOM 396 CG ASN A 29 -3.402 10.186 -3.531 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.172 10.235 -3.514 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.143 11.039 -4.227 1.00 0.00 N ATOM 0 H ASN A 29 -4.934 7.144 -1.455 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.557 7.693 -2.574 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.712 8.496 -3.432 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.874 9.609 -2.088 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.696 11.772 -4.777 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.160 10.961 -4.212 1.00 0.00 H new ATOM 405 N GLU A 30 -2.991 9.800 -0.052 1.00 0.00 N ATOM 406 CA GLU A 30 -2.282 10.673 0.876 1.00 0.00 C ATOM 407 C GLU A 30 -1.171 9.914 1.596 1.00 0.00 C ATOM 408 O GLU A 30 -0.060 10.419 1.754 1.00 0.00 O ATOM 409 CB GLU A 30 -3.254 11.266 1.897 1.00 0.00 C ATOM 410 CG GLU A 30 -2.845 12.640 2.400 1.00 0.00 C ATOM 411 CD GLU A 30 -3.554 13.026 3.684 1.00 0.00 C ATOM 412 OE1 GLU A 30 -3.805 12.130 4.517 1.00 0.00 O ATOM 413 OE2 GLU A 30 -3.857 14.226 3.856 1.00 0.00 O ATOM 0 H GLU A 30 -3.999 9.755 0.098 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.832 11.482 0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.244 11.333 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.335 10.587 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.768 12.657 2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.061 13.383 1.632 1.00 0.00 H new ATOM 420 N HIS A 31 -1.481 8.697 2.032 1.00 0.00 N ATOM 421 CA HIS A 31 -0.509 7.867 2.735 1.00 0.00 C ATOM 422 C HIS A 31 0.716 7.608 1.864 1.00 0.00 C ATOM 423 O HIS A 31 1.852 7.773 2.310 1.00 0.00 O ATOM 424 CB HIS A 31 -1.146 6.539 3.148 1.00 0.00 C ATOM 425 CG HIS A 31 -0.156 5.428 3.321 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.433 5.126 4.531 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.347 4.544 2.428 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.256 4.105 4.374 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.223 3.733 3.107 1.00 0.00 N ATOM 0 H HIS A 31 -2.397 8.264 1.911 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.190 8.403 3.629 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.688 6.681 4.083 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.879 6.248 2.396 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.260 5.615 5.409 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.105 4.487 1.377 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.855 3.651 5.150 1.00 0.00 H new ATOM 437 N ARG A 32 0.478 7.200 0.622 1.00 0.00 N ATOM 438 CA ARG A 32 1.562 6.916 -0.310 1.00 0.00 C ATOM 439 C ARG A 32 2.609 8.027 -0.281 1.00 0.00 C ATOM 440 O ARG A 32 3.755 7.823 -0.680 1.00 0.00 O ATOM 441 CB ARG A 32 1.014 6.754 -1.729 1.00 0.00 C ATOM 442 CG ARG A 32 -0.031 5.658 -1.856 1.00 0.00 C ATOM 443 CD ARG A 32 -0.420 5.425 -3.308 1.00 0.00 C ATOM 444 NE ARG A 32 -0.876 6.652 -3.957 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.605 6.669 -5.067 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.960 5.531 -5.648 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.982 7.825 -5.597 1.00 0.00 N ATOM 0 H ARG A 32 -0.456 7.059 0.238 1.00 0.00 H new ATOM 0 HA ARG A 32 2.037 5.984 -0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.578 7.700 -2.051 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.840 6.537 -2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.356 4.733 -1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.916 5.929 -1.280 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.435 5.023 -3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.209 4.675 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.620 7.544 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.673 4.640 -5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.520 5.547 -6.500 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.712 8.702 -5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.542 7.837 -6.450 1.00 0.00 H new ATOM 461 N ARG A 33 2.205 9.201 0.192 1.00 0.00 N ATOM 462 CA ARG A 33 3.106 10.344 0.271 1.00 0.00 C ATOM 463 C ARG A 33 4.412 9.960 0.961 1.00 0.00 C ATOM 464 O ARG A 33 5.496 10.333 0.512 1.00 0.00 O ATOM 465 CB ARG A 33 2.439 11.496 1.025 1.00 0.00 C ATOM 466 CG ARG A 33 1.328 12.174 0.240 1.00 0.00 C ATOM 467 CD ARG A 33 0.606 13.215 1.082 1.00 0.00 C ATOM 468 NE ARG A 33 1.524 14.213 1.624 1.00 0.00 N ATOM 469 CZ ARG A 33 1.152 15.436 1.984 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.114 15.810 1.860 1.00 0.00 N ATOM 471 NH2 ARG A 33 2.046 16.288 2.469 1.00 0.00 N ATOM 0 H ARG A 33 1.259 9.386 0.526 1.00 0.00 H new ATOM 0 HA ARG A 33 3.332 10.667 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.032 11.118 1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.196 12.237 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.746 12.649 -0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.615 11.425 -0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.151 13.711 0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.084 12.720 1.901 1.00 0.00 H new ATOM 0 HE ARG A 33 2.505 13.957 1.732 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.804 15.158 1.488 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.398 16.750 2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.021 16.004 2.566 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.758 17.227 2.745 1.00 0.00 H new ATOM 485 N ILE A 34 4.300 9.213 2.055 1.00 0.00 N ATOM 486 CA ILE A 34 5.471 8.778 2.806 1.00 0.00 C ATOM 487 C ILE A 34 6.410 7.954 1.932 1.00 0.00 C ATOM 488 O ILE A 34 7.597 7.822 2.229 1.00 0.00 O ATOM 489 CB ILE A 34 5.072 7.946 4.039 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.456 6.614 3.604 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.101 8.726 4.912 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.688 5.491 4.590 1.00 0.00 C ATOM 0 H ILE A 34 3.410 8.897 2.441 1.00 0.00 H new ATOM 0 HA ILE A 34 5.986 9.680 3.138 1.00 0.00 H new ATOM 0 HB ILE A 34 5.967 7.737 4.624 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.383 6.748 3.464 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.871 6.329 2.637 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.828 8.125 5.779 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.573 9.650 5.245 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.205 8.962 4.338 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.224 4.578 4.217 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.759 5.330 4.713 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.248 5.755 5.552 1.00 0.00 H new ATOM 504 N HIS A 35 5.870 7.401 0.850 1.00 0.00 N ATOM 505 CA HIS A 35 6.660 6.590 -0.070 1.00 0.00 C ATOM 506 C HIS A 35 7.272 7.455 -1.167 1.00 0.00 C ATOM 507 O HIS A 35 8.241 7.060 -1.816 1.00 0.00 O ATOM 508 CB HIS A 35 5.792 5.495 -0.692 1.00 0.00 C ATOM 509 CG HIS A 35 5.418 4.410 0.269 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.275 3.390 0.624 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.270 4.189 0.953 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.671 2.588 1.483 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.453 3.051 1.699 1.00 0.00 N ATOM 0 H HIS A 35 4.889 7.500 0.589 1.00 0.00 H new ATOM 0 HA HIS A 35 7.468 6.125 0.495 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.883 5.946 -1.090 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.325 5.055 -1.535 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.227 3.273 0.277 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.377 4.795 0.918 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.100 1.704 1.932 1.00 0.00 H new ATOM 521 N THR A 36 6.700 8.638 -1.371 1.00 0.00 N ATOM 522 CA THR A 36 7.188 9.558 -2.390 1.00 0.00 C ATOM 523 C THR A 36 7.751 10.827 -1.762 1.00 0.00 C ATOM 524 O THR A 36 7.037 11.566 -1.085 1.00 0.00 O ATOM 525 CB THR A 36 6.072 9.941 -3.381 1.00 0.00 C ATOM 526 OG1 THR A 36 6.460 11.097 -4.132 1.00 0.00 O ATOM 527 CG2 THR A 36 4.769 10.219 -2.648 1.00 0.00 C ATOM 0 H THR A 36 5.898 8.981 -0.843 1.00 0.00 H new ATOM 0 HA THR A 36 7.982 9.040 -2.929 1.00 0.00 H new ATOM 0 HB THR A 36 5.916 9.103 -4.060 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.746 11.333 -4.761 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.996 10.487 -3.368 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.462 9.327 -2.101 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.914 11.042 -1.948 1.00 0.00 H new ATOM 535 N GLY A 37 9.037 11.075 -1.990 1.00 0.00 N ATOM 536 CA GLY A 37 9.674 12.257 -1.439 1.00 0.00 C ATOM 537 C GLY A 37 11.088 11.985 -0.964 1.00 0.00 C ATOM 538 O GLY A 37 11.475 12.406 0.127 1.00 0.00 O ATOM 0 H GLY A 37 9.649 10.478 -2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.693 13.042 -2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.080 12.631 -0.606 1.00 0.00 H new ATOM 542 N TYR A 38 11.860 11.279 -1.782 1.00 0.00 N ATOM 543 CA TYR A 38 13.237 10.948 -1.438 1.00 0.00 C ATOM 544 C TYR A 38 14.167 12.124 -1.720 1.00 0.00 C ATOM 545 O TYR A 38 13.810 13.053 -2.445 1.00 0.00 O ATOM 546 CB TYR A 38 13.700 9.719 -2.221 1.00 0.00 C ATOM 547 CG TYR A 38 13.567 9.870 -3.719 1.00 0.00 C ATOM 548 CD1 TYR A 38 14.281 10.846 -4.404 1.00 0.00 C ATOM 549 CD2 TYR A 38 12.728 9.039 -4.450 1.00 0.00 C ATOM 550 CE1 TYR A 38 14.162 10.989 -5.773 1.00 0.00 C ATOM 551 CE2 TYR A 38 12.604 9.173 -5.820 1.00 0.00 C ATOM 552 CZ TYR A 38 13.323 10.150 -6.476 1.00 0.00 C ATOM 553 OH TYR A 38 13.202 10.288 -7.840 1.00 0.00 O ATOM 0 H TYR A 38 11.555 10.925 -2.689 1.00 0.00 H new ATOM 0 HA TYR A 38 13.274 10.726 -0.371 1.00 0.00 H new ATOM 0 HB2 TYR A 38 14.742 9.514 -1.976 1.00 0.00 H new ATOM 0 HB3 TYR A 38 13.121 8.854 -1.899 1.00 0.00 H new ATOM 0 HD1 TYR A 38 14.940 11.504 -3.857 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.162 8.274 -3.939 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.723 11.754 -6.290 1.00 0.00 H new ATOM 0 HE2 TYR A 38 11.948 8.517 -6.373 1.00 0.00 H new ATOM 0 HH TYR A 38 12.573 9.619 -8.182 1.00 0.00 H new ATOM 563 N ARG A 39 15.363 12.077 -1.142 1.00 0.00 N ATOM 564 CA ARG A 39 16.345 13.138 -1.330 1.00 0.00 C ATOM 565 C ARG A 39 16.821 13.187 -2.778 1.00 0.00 C ATOM 566 O ARG A 39 17.032 12.160 -3.424 1.00 0.00 O ATOM 567 CB ARG A 39 17.539 12.928 -0.396 1.00 0.00 C ATOM 568 CG ARG A 39 18.246 14.218 -0.012 1.00 0.00 C ATOM 569 CD ARG A 39 19.248 13.991 1.109 1.00 0.00 C ATOM 570 NE ARG A 39 20.362 13.148 0.685 1.00 0.00 N ATOM 571 CZ ARG A 39 21.468 12.978 1.401 1.00 0.00 C ATOM 572 NH1 ARG A 39 21.607 13.590 2.569 1.00 0.00 N ATOM 573 NH2 ARG A 39 22.439 12.194 0.948 1.00 0.00 N ATOM 0 H ARG A 39 15.675 11.315 -0.540 1.00 0.00 H new ATOM 0 HA ARG A 39 15.867 14.088 -1.090 1.00 0.00 H new ATOM 0 HB2 ARG A 39 17.197 12.427 0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 39 18.254 12.261 -0.878 1.00 0.00 H new ATOM 0 HG2 ARG A 39 18.759 14.626 -0.883 1.00 0.00 H new ATOM 0 HG3 ARG A 39 17.510 14.959 0.301 1.00 0.00 H new ATOM 0 HD2 ARG A 39 19.631 14.952 1.453 1.00 0.00 H new ATOM 0 HD3 ARG A 39 18.744 13.527 1.957 1.00 0.00 H new ATOM 0 HE ARG A 39 20.287 12.663 -0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 39 20.863 14.193 2.920 1.00 0.00 H new ATOM 0 HH12 ARG A 39 22.457 13.457 3.116 1.00 0.00 H new ATOM 0 HH21 ARG A 39 22.336 11.722 0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 39 23.288 12.064 1.498 1.00 0.00 H new ATOM 587 N PRO A 40 16.996 14.409 -3.303 1.00 0.00 N ATOM 588 CA PRO A 40 17.449 14.622 -4.681 1.00 0.00 C ATOM 589 C PRO A 40 18.906 14.222 -4.880 1.00 0.00 C ATOM 590 O PRO A 40 19.625 13.959 -3.916 1.00 0.00 O ATOM 591 CB PRO A 40 17.276 16.130 -4.882 1.00 0.00 C ATOM 592 CG PRO A 40 17.359 16.707 -3.512 1.00 0.00 C ATOM 593 CD PRO A 40 16.764 15.677 -2.592 1.00 0.00 C ATOM 0 HA PRO A 40 16.888 14.016 -5.393 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.054 16.535 -5.530 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.319 16.360 -5.351 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.393 16.922 -3.241 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.812 17.648 -3.451 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.247 15.684 -1.615 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.702 15.855 -2.423 1.00 0.00 H new ATOM 601 N SER A 41 19.337 14.178 -6.137 1.00 0.00 N ATOM 602 CA SER A 41 20.709 13.807 -6.462 1.00 0.00 C ATOM 603 C SER A 41 21.606 15.039 -6.522 1.00 0.00 C ATOM 604 O SER A 41 21.581 15.793 -7.493 1.00 0.00 O ATOM 605 CB SER A 41 20.755 13.064 -7.799 1.00 0.00 C ATOM 606 OG SER A 41 20.257 13.873 -8.850 1.00 0.00 O ATOM 0 H SER A 41 18.756 14.395 -6.947 1.00 0.00 H new ATOM 0 HA SER A 41 21.077 13.149 -5.675 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.781 12.768 -8.019 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.167 12.149 -7.730 1.00 0.00 H new ATOM 0 HG SER A 41 20.630 14.776 -8.773 1.00 0.00 H new ATOM 612 N GLY A 42 22.400 15.237 -5.473 1.00 0.00 N ATOM 613 CA GLY A 42 23.294 16.379 -5.425 1.00 0.00 C ATOM 614 C GLY A 42 22.899 17.380 -4.358 1.00 0.00 C ATOM 615 O GLY A 42 23.264 17.251 -3.189 1.00 0.00 O ATOM 0 H GLY A 42 22.440 14.627 -4.656 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.310 16.033 -5.236 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.301 16.872 -6.397 1.00 0.00 H new ATOM 619 N PRO A 43 22.135 18.408 -4.758 1.00 0.00 N ATOM 620 CA PRO A 43 21.674 19.456 -3.843 1.00 0.00 C ATOM 621 C PRO A 43 20.636 18.943 -2.851 1.00 0.00 C ATOM 622 O PRO A 43 19.457 18.819 -3.181 1.00 0.00 O ATOM 623 CB PRO A 43 21.053 20.496 -4.778 1.00 0.00 C ATOM 624 CG PRO A 43 20.647 19.724 -5.986 1.00 0.00 C ATOM 625 CD PRO A 43 21.662 18.625 -6.136 1.00 0.00 C ATOM 0 HA PRO A 43 22.485 19.847 -3.229 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.196 20.984 -4.314 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.768 21.279 -5.030 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.644 19.315 -5.869 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.630 20.362 -6.869 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.218 17.722 -6.555 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.476 18.917 -6.799 1.00 0.00 H new ATOM 633 N SER A 44 21.081 18.649 -1.634 1.00 0.00 N ATOM 634 CA SER A 44 20.191 18.147 -0.594 1.00 0.00 C ATOM 635 C SER A 44 19.062 19.137 -0.321 1.00 0.00 C ATOM 636 O SER A 44 19.138 20.303 -0.707 1.00 0.00 O ATOM 637 CB SER A 44 20.973 17.880 0.693 1.00 0.00 C ATOM 638 OG SER A 44 21.295 19.091 1.355 1.00 0.00 O ATOM 0 H SER A 44 22.054 18.750 -1.344 1.00 0.00 H new ATOM 0 HA SER A 44 19.755 17.212 -0.945 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.384 17.246 1.355 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.888 17.335 0.460 1.00 0.00 H new ATOM 0 HG SER A 44 21.793 18.893 2.175 1.00 0.00 H new ATOM 644 N SER A 45 18.016 18.662 0.348 1.00 0.00 N ATOM 645 CA SER A 45 16.870 19.504 0.671 1.00 0.00 C ATOM 646 C SER A 45 16.732 19.678 2.180 1.00 0.00 C ATOM 647 O SER A 45 16.825 20.790 2.699 1.00 0.00 O ATOM 648 CB SER A 45 15.588 18.897 0.096 1.00 0.00 C ATOM 649 OG SER A 45 14.593 19.889 -0.089 1.00 0.00 O ATOM 0 H SER A 45 17.939 17.699 0.677 1.00 0.00 H new ATOM 0 HA SER A 45 17.032 20.485 0.224 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.806 18.414 -0.856 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.215 18.124 0.768 1.00 0.00 H new ATOM 0 HG SER A 45 13.785 19.477 -0.459 1.00 0.00 H new ATOM 655 N GLY A 46 16.509 18.570 2.880 1.00 0.00 N ATOM 656 CA GLY A 46 16.361 18.621 4.323 1.00 0.00 C ATOM 657 C GLY A 46 16.415 17.246 4.960 1.00 0.00 C ATOM 658 O GLY A 46 15.815 17.051 6.015 1.00 0.00 O ATOM 0 H GLY A 46 16.428 17.638 2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.150 19.245 4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.412 19.096 4.571 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.610 2.375 2.306 1.00 0.00 ZN