USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 318 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 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.046 (180deg=0) USER MOD Single : A 2 SER OG : rot 27:sc= 0.21 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 25:sc= 0.188 USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= -0.0319 (180deg=-0.283) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00506) USER MOD Single : A 25 ASN : amide:sc= -0.434 X(o=-0.43,f=-0.34) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.21 F(o=-2.9!,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00364) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 -12.420 -10.693 -19.195 1.00 0.00 N ATOM 2 CA GLY A 1 -12.788 -12.062 -19.506 1.00 0.00 C ATOM 3 C GLY A 1 -14.004 -12.526 -18.730 1.00 0.00 C ATOM 4 O GLY A 1 -14.832 -11.714 -18.316 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.231 -10.175 -20.077 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.199 -10.232 -18.683 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.566 -10.689 -18.602 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.988 -12.147 -20.574 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.947 -12.720 -19.286 1.00 0.00 H new ATOM 8 N SER A 2 -14.114 -13.836 -18.533 1.00 0.00 N ATOM 9 CA SER A 2 -15.242 -14.408 -17.806 1.00 0.00 C ATOM 10 C SER A 2 -15.475 -13.665 -16.494 1.00 0.00 C ATOM 11 O SER A 2 -14.551 -13.473 -15.704 1.00 0.00 O ATOM 12 CB SER A 2 -14.997 -15.892 -17.528 1.00 0.00 C ATOM 13 OG SER A 2 -13.917 -16.071 -16.629 1.00 0.00 O ATOM 0 H SER A 2 -13.436 -14.521 -18.866 1.00 0.00 H new ATOM 0 HA SER A 2 -16.133 -14.304 -18.426 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.899 -16.341 -17.112 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.785 -16.410 -18.463 1.00 0.00 H new ATOM 0 HG SER A 2 -13.828 -15.277 -16.062 1.00 0.00 H new ATOM 19 N SER A 3 -16.718 -13.249 -16.270 1.00 0.00 N ATOM 20 CA SER A 3 -17.073 -12.523 -15.056 1.00 0.00 C ATOM 21 C SER A 3 -17.624 -13.473 -13.997 1.00 0.00 C ATOM 22 O SER A 3 -18.615 -14.167 -14.223 1.00 0.00 O ATOM 23 CB SER A 3 -18.105 -11.438 -15.369 1.00 0.00 C ATOM 24 OG SER A 3 -17.513 -10.359 -16.072 1.00 0.00 O ATOM 0 H SER A 3 -17.495 -13.402 -16.913 1.00 0.00 H new ATOM 0 HA SER A 3 -16.170 -12.054 -14.665 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.915 -11.862 -15.963 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.547 -11.073 -14.442 1.00 0.00 H new ATOM 0 HG SER A 3 -18.193 -9.680 -16.262 1.00 0.00 H new ATOM 30 N GLY A 4 -16.972 -13.500 -12.838 1.00 0.00 N ATOM 31 CA GLY A 4 -17.409 -14.368 -11.761 1.00 0.00 C ATOM 32 C GLY A 4 -18.450 -13.712 -10.874 1.00 0.00 C ATOM 33 O GLY A 4 -18.117 -13.126 -9.844 1.00 0.00 O ATOM 0 H GLY A 4 -16.149 -12.936 -12.626 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.821 -15.285 -12.182 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.548 -14.653 -11.156 1.00 0.00 H new ATOM 37 N SER A 5 -19.713 -13.809 -11.275 1.00 0.00 N ATOM 38 CA SER A 5 -20.805 -13.216 -10.513 1.00 0.00 C ATOM 39 C SER A 5 -21.926 -14.227 -10.293 1.00 0.00 C ATOM 40 O SER A 5 -22.808 -14.386 -11.137 1.00 0.00 O ATOM 41 CB SER A 5 -21.349 -11.983 -11.236 1.00 0.00 C ATOM 42 OG SER A 5 -20.343 -10.997 -11.390 1.00 0.00 O ATOM 0 H SER A 5 -20.006 -14.293 -12.124 1.00 0.00 H new ATOM 0 HA SER A 5 -20.415 -12.915 -9.541 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.733 -12.271 -12.215 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.186 -11.568 -10.675 1.00 0.00 H new ATOM 0 HG SER A 5 -20.715 -10.220 -11.856 1.00 0.00 H new ATOM 48 N SER A 6 -21.885 -14.909 -9.153 1.00 0.00 N ATOM 49 CA SER A 6 -22.895 -15.908 -8.823 1.00 0.00 C ATOM 50 C SER A 6 -23.586 -15.568 -7.506 1.00 0.00 C ATOM 51 O SER A 6 -23.233 -16.095 -6.453 1.00 0.00 O ATOM 52 CB SER A 6 -22.259 -17.297 -8.734 1.00 0.00 C ATOM 53 OG SER A 6 -23.240 -18.315 -8.835 1.00 0.00 O ATOM 0 H SER A 6 -21.163 -14.788 -8.442 1.00 0.00 H new ATOM 0 HA SER A 6 -23.643 -15.908 -9.616 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.524 -17.416 -9.530 1.00 0.00 H new ATOM 0 HB3 SER A 6 -21.724 -17.396 -7.789 1.00 0.00 H new ATOM 0 HG SER A 6 -22.808 -19.193 -8.777 1.00 0.00 H new ATOM 59 N GLY A 7 -24.574 -14.681 -7.576 1.00 0.00 N ATOM 60 CA GLY A 7 -25.300 -14.284 -6.384 1.00 0.00 C ATOM 61 C GLY A 7 -24.377 -13.906 -5.242 1.00 0.00 C ATOM 62 O GLY A 7 -23.741 -12.852 -5.269 1.00 0.00 O ATOM 0 H GLY A 7 -24.884 -14.230 -8.437 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -25.946 -13.438 -6.620 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -25.948 -15.101 -6.068 1.00 0.00 H new ATOM 66 N THR A 8 -24.304 -14.768 -4.233 1.00 0.00 N ATOM 67 CA THR A 8 -23.455 -14.519 -3.075 1.00 0.00 C ATOM 68 C THR A 8 -22.120 -13.911 -3.492 1.00 0.00 C ATOM 69 O THR A 8 -21.430 -14.441 -4.361 1.00 0.00 O ATOM 70 CB THR A 8 -23.190 -15.813 -2.283 1.00 0.00 C ATOM 71 OG1 THR A 8 -22.535 -16.774 -3.118 1.00 0.00 O ATOM 72 CG2 THR A 8 -24.490 -16.398 -1.752 1.00 0.00 C ATOM 0 H THR A 8 -24.823 -15.645 -4.194 1.00 0.00 H new ATOM 0 HA THR A 8 -23.990 -13.815 -2.438 1.00 0.00 H new ATOM 0 HB THR A 8 -22.547 -15.569 -1.437 1.00 0.00 H new ATOM 0 HG1 THR A 8 -22.055 -16.311 -3.836 1.00 0.00 H new ATOM 0 HG21 THR A 8 -24.278 -17.311 -1.196 1.00 0.00 H new ATOM 0 HG22 THR A 8 -24.972 -15.676 -1.093 1.00 0.00 H new ATOM 0 HG23 THR A 8 -25.153 -16.627 -2.586 1.00 0.00 H new ATOM 80 N GLY A 9 -21.763 -12.794 -2.866 1.00 0.00 N ATOM 81 CA GLY A 9 -20.511 -12.132 -3.186 1.00 0.00 C ATOM 82 C GLY A 9 -20.286 -10.885 -2.355 1.00 0.00 C ATOM 83 O GLY A 9 -21.185 -10.058 -2.208 1.00 0.00 O ATOM 0 H GLY A 9 -22.318 -12.336 -2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -19.686 -12.826 -3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -20.504 -11.867 -4.243 1.00 0.00 H new ATOM 87 N GLU A 10 -19.081 -10.750 -1.808 1.00 0.00 N ATOM 88 CA GLU A 10 -18.742 -9.595 -0.984 1.00 0.00 C ATOM 89 C GLU A 10 -17.719 -8.708 -1.687 1.00 0.00 C ATOM 90 O GLU A 10 -17.244 -9.030 -2.776 1.00 0.00 O ATOM 91 CB GLU A 10 -18.195 -10.050 0.370 1.00 0.00 C ATOM 92 CG GLU A 10 -19.277 -10.417 1.372 1.00 0.00 C ATOM 93 CD GLU A 10 -19.831 -9.209 2.101 1.00 0.00 C ATOM 94 OE1 GLU A 10 -19.030 -8.343 2.510 1.00 0.00 O ATOM 95 OE2 GLU A 10 -21.067 -9.130 2.263 1.00 0.00 O ATOM 0 H GLU A 10 -18.325 -11.425 -1.920 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.651 -9.015 -0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.545 -10.912 0.219 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -17.578 -9.255 0.789 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -20.089 -10.928 0.854 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -18.870 -11.120 2.099 1.00 0.00 H new ATOM 102 N LYS A 11 -17.384 -7.587 -1.056 1.00 0.00 N ATOM 103 CA LYS A 11 -16.417 -6.652 -1.618 1.00 0.00 C ATOM 104 C LYS A 11 -15.277 -6.393 -0.638 1.00 0.00 C ATOM 105 O LYS A 11 -15.345 -5.474 0.179 1.00 0.00 O ATOM 106 CB LYS A 11 -17.103 -5.333 -1.979 1.00 0.00 C ATOM 107 CG LYS A 11 -16.304 -4.477 -2.947 1.00 0.00 C ATOM 108 CD LYS A 11 -16.388 -5.013 -4.366 1.00 0.00 C ATOM 109 CE LYS A 11 -16.083 -3.930 -5.390 1.00 0.00 C ATOM 110 NZ LYS A 11 -17.162 -2.905 -5.450 1.00 0.00 N ATOM 0 H LYS A 11 -17.769 -7.304 -0.155 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.001 -7.098 -2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.078 -5.548 -2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.282 -4.764 -1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.677 -3.453 -2.921 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.261 -4.445 -2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.685 -5.838 -4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.385 -5.415 -4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.138 -3.448 -5.139 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.958 -4.384 -6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.104 -2.393 -6.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.088 -3.371 -5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.048 -2.234 -4.664 1.00 0.00 H new ATOM 124 N ARG A 12 -14.231 -7.208 -0.725 1.00 0.00 N ATOM 125 CA ARG A 12 -13.077 -7.066 0.155 1.00 0.00 C ATOM 126 C ARG A 12 -11.866 -6.549 -0.616 1.00 0.00 C ATOM 127 O ARG A 12 -11.484 -7.114 -1.642 1.00 0.00 O ATOM 128 CB ARG A 12 -12.743 -8.405 0.813 1.00 0.00 C ATOM 129 CG ARG A 12 -12.320 -9.480 -0.174 1.00 0.00 C ATOM 130 CD ARG A 12 -10.814 -9.477 -0.391 1.00 0.00 C ATOM 131 NE ARG A 12 -10.453 -9.926 -1.733 1.00 0.00 N ATOM 132 CZ ARG A 12 -10.614 -11.174 -2.158 1.00 0.00 C ATOM 133 NH1 ARG A 12 -11.127 -12.092 -1.350 1.00 0.00 N ATOM 134 NH2 ARG A 12 -10.261 -11.506 -3.393 1.00 0.00 N ATOM 0 H ARG A 12 -14.159 -7.973 -1.396 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.329 -6.342 0.930 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.943 -8.254 1.538 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -13.614 -8.755 1.367 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -12.634 -10.457 0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.826 -9.321 -1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -10.427 -8.471 -0.229 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.340 -10.124 0.347 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.056 -9.244 -2.379 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.399 -11.840 -0.400 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.250 -13.050 -1.679 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.866 -10.803 -4.017 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.385 -12.465 -3.719 1.00 0.00 H new ATOM 148 N TYR A 13 -11.267 -5.474 -0.117 1.00 0.00 N ATOM 149 CA TYR A 13 -10.101 -4.880 -0.760 1.00 0.00 C ATOM 150 C TYR A 13 -8.818 -5.565 -0.301 1.00 0.00 C ATOM 151 O TYR A 13 -8.347 -5.346 0.816 1.00 0.00 O ATOM 152 CB TYR A 13 -10.031 -3.383 -0.454 1.00 0.00 C ATOM 153 CG TYR A 13 -11.367 -2.681 -0.556 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.044 -2.608 -1.767 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.951 -2.092 0.559 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.264 -1.967 -1.865 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.171 -1.451 0.470 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.824 -1.390 -0.743 1.00 0.00 C ATOM 159 OH TYR A 13 -15.039 -0.752 -0.836 1.00 0.00 O ATOM 0 H TYR A 13 -11.570 -4.996 0.731 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.201 -5.020 -1.836 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.633 -3.244 0.551 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.329 -2.912 -1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.609 -3.060 -2.646 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.442 -2.136 1.511 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.777 -1.918 -2.814 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.612 -0.999 1.347 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.293 -0.402 0.043 1.00 0.00 H new ATOM 169 N LYS A 14 -8.254 -6.396 -1.171 1.00 0.00 N ATOM 170 CA LYS A 14 -7.024 -7.113 -0.859 1.00 0.00 C ATOM 171 C LYS A 14 -5.805 -6.351 -1.372 1.00 0.00 C ATOM 172 O LYS A 14 -5.753 -5.955 -2.536 1.00 0.00 O ATOM 173 CB LYS A 14 -7.057 -8.515 -1.471 1.00 0.00 C ATOM 174 CG LYS A 14 -5.958 -9.429 -0.957 1.00 0.00 C ATOM 175 CD LYS A 14 -5.567 -10.469 -1.994 1.00 0.00 C ATOM 176 CE LYS A 14 -4.129 -10.927 -1.809 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.856 -12.203 -2.526 1.00 0.00 N ATOM 0 H LYS A 14 -8.630 -6.590 -2.099 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.948 -7.198 0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.025 -8.971 -1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.972 -8.432 -2.554 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.085 -8.834 -0.689 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.294 -9.928 -0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.235 -11.327 -1.921 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.692 -10.052 -2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.452 -10.154 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.923 -11.056 -0.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.865 -12.481 -2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.484 -12.947 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.028 -12.073 -3.543 1.00 0.00 H new ATOM 191 N CYS A 15 -4.827 -6.151 -0.495 1.00 0.00 N ATOM 192 CA CYS A 15 -3.608 -5.438 -0.859 1.00 0.00 C ATOM 193 C CYS A 15 -2.817 -6.214 -1.908 1.00 0.00 C ATOM 194 O CYS A 15 -2.369 -7.333 -1.662 1.00 0.00 O ATOM 195 CB CYS A 15 -2.740 -5.204 0.379 1.00 0.00 C ATOM 196 SG CYS A 15 -1.402 -3.993 0.132 1.00 0.00 S ATOM 0 H CYS A 15 -4.855 -6.472 0.473 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.893 -4.475 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.376 -4.865 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.303 -6.154 0.688 1.00 0.00 H new ATOM 201 N ASN A 16 -2.649 -5.610 -3.080 1.00 0.00 N ATOM 202 CA ASN A 16 -1.912 -6.243 -4.168 1.00 0.00 C ATOM 203 C ASN A 16 -0.407 -6.114 -3.953 1.00 0.00 C ATOM 204 O ASN A 16 0.386 -6.475 -4.822 1.00 0.00 O ATOM 205 CB ASN A 16 -2.303 -5.617 -5.509 1.00 0.00 C ATOM 206 CG ASN A 16 -3.613 -6.164 -6.042 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.691 -5.766 -5.600 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.525 -7.082 -6.998 1.00 0.00 N ATOM 0 H ASN A 16 -3.013 -4.683 -3.301 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.170 -7.302 -4.180 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.384 -4.536 -5.392 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.513 -5.801 -6.237 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.372 -7.487 -7.396 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.610 -7.382 -7.334 1.00 0.00 H new ATOM 215 N GLU A 17 -0.023 -5.598 -2.790 1.00 0.00 N ATOM 216 CA GLU A 17 1.387 -5.422 -2.462 1.00 0.00 C ATOM 217 C GLU A 17 1.872 -6.531 -1.532 1.00 0.00 C ATOM 218 O GLU A 17 2.887 -7.176 -1.794 1.00 0.00 O ATOM 219 CB GLU A 17 1.614 -4.057 -1.808 1.00 0.00 C ATOM 220 CG GLU A 17 1.337 -2.885 -2.733 1.00 0.00 C ATOM 221 CD GLU A 17 2.485 -2.609 -3.685 1.00 0.00 C ATOM 222 OE1 GLU A 17 3.462 -1.956 -3.263 1.00 0.00 O ATOM 223 OE2 GLU A 17 2.405 -3.046 -4.852 1.00 0.00 O ATOM 0 H GLU A 17 -0.668 -5.295 -2.060 1.00 0.00 H new ATOM 0 HA GLU A 17 1.959 -5.473 -3.389 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.975 -3.974 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.645 -3.998 -1.459 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.433 -3.087 -3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.143 -1.994 -2.136 1.00 0.00 H new ATOM 230 N CYS A 18 1.139 -6.746 -0.445 1.00 0.00 N ATOM 231 CA CYS A 18 1.493 -7.775 0.525 1.00 0.00 C ATOM 232 C CYS A 18 0.514 -8.945 0.459 1.00 0.00 C ATOM 233 O CYS A 18 0.920 -10.104 0.396 1.00 0.00 O ATOM 234 CB CYS A 18 1.510 -7.189 1.938 1.00 0.00 C ATOM 235 SG CYS A 18 -0.038 -6.357 2.417 1.00 0.00 S ATOM 0 H CYS A 18 0.296 -6.221 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 18 2.489 -8.143 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.715 -7.989 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.331 -6.477 2.014 1.00 0.00 H new ATOM 240 N GLY A 19 -0.778 -8.630 0.474 1.00 0.00 N ATOM 241 CA GLY A 19 -1.794 -9.664 0.416 1.00 0.00 C ATOM 242 C GLY A 19 -2.753 -9.602 1.588 1.00 0.00 C ATOM 243 O GLY A 19 -3.389 -10.598 1.934 1.00 0.00 O ATOM 0 H GLY A 19 -1.139 -7.677 0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.355 -9.566 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.312 -10.642 0.396 1.00 0.00 H new ATOM 247 N LYS A 20 -2.858 -8.429 2.203 1.00 0.00 N ATOM 248 CA LYS A 20 -3.745 -8.239 3.344 1.00 0.00 C ATOM 249 C LYS A 20 -5.142 -7.830 2.885 1.00 0.00 C ATOM 250 O LYS A 20 -5.393 -7.677 1.690 1.00 0.00 O ATOM 251 CB LYS A 20 -3.176 -7.177 4.288 1.00 0.00 C ATOM 252 CG LYS A 20 -2.268 -7.745 5.365 1.00 0.00 C ATOM 253 CD LYS A 20 -1.800 -6.665 6.326 1.00 0.00 C ATOM 254 CE LYS A 20 -2.754 -6.514 7.501 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.564 -7.592 8.511 1.00 0.00 N ATOM 0 H LYS A 20 -2.339 -7.595 1.930 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.819 -9.187 3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.619 -6.445 3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.001 -6.645 4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.798 -8.520 5.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.404 -8.220 4.900 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.804 -6.910 6.694 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.719 -5.715 5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.599 -5.543 7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.782 -6.532 7.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.445 -7.724 9.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.315 -8.479 8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.799 -7.326 9.163 1.00 0.00 H new ATOM 269 N VAL A 21 -6.046 -7.654 3.843 1.00 0.00 N ATOM 270 CA VAL A 21 -7.417 -7.261 3.537 1.00 0.00 C ATOM 271 C VAL A 21 -7.943 -6.262 4.561 1.00 0.00 C ATOM 272 O VAL A 21 -7.483 -6.226 5.702 1.00 0.00 O ATOM 273 CB VAL A 21 -8.355 -8.481 3.496 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.412 -9.065 2.093 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.907 -9.531 4.501 1.00 0.00 C ATOM 0 H VAL A 21 -5.854 -7.777 4.837 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.400 -6.793 2.553 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.359 -8.154 3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.080 -9.926 2.084 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.784 -8.311 1.400 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.413 -9.377 1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.581 -10.386 4.459 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.894 -9.855 4.262 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.924 -9.105 5.504 1.00 0.00 H new ATOM 285 N PHE A 22 -8.911 -5.452 4.146 1.00 0.00 N ATOM 286 CA PHE A 22 -9.502 -4.451 5.027 1.00 0.00 C ATOM 287 C PHE A 22 -11.007 -4.348 4.802 1.00 0.00 C ATOM 288 O PHE A 22 -11.499 -4.590 3.699 1.00 0.00 O ATOM 289 CB PHE A 22 -8.846 -3.088 4.797 1.00 0.00 C ATOM 290 CG PHE A 22 -7.345 -3.131 4.832 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.632 -3.735 3.808 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.646 -2.569 5.888 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.251 -3.777 3.837 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.265 -2.608 5.923 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.566 -3.212 4.895 1.00 0.00 C ATOM 0 H PHE A 22 -9.303 -5.469 3.205 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.327 -4.762 6.057 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.168 -2.697 3.832 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.199 -2.391 5.557 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.162 -4.178 2.978 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.187 -2.095 6.694 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.708 -4.251 3.033 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.733 -2.167 6.753 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.487 -3.242 4.919 1.00 0.00 H new ATOM 305 N SER A 23 -11.734 -3.987 5.855 1.00 0.00 N ATOM 306 CA SER A 23 -13.184 -3.856 5.774 1.00 0.00 C ATOM 307 C SER A 23 -13.574 -2.645 4.932 1.00 0.00 C ATOM 308 O SER A 23 -14.605 -2.650 4.260 1.00 0.00 O ATOM 309 CB SER A 23 -13.784 -3.731 7.176 1.00 0.00 C ATOM 310 OG SER A 23 -13.260 -2.605 7.857 1.00 0.00 O ATOM 0 H SER A 23 -11.342 -3.780 6.774 1.00 0.00 H new ATOM 0 HA SER A 23 -13.579 -4.752 5.295 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.868 -3.644 7.104 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.574 -4.635 7.747 1.00 0.00 H new ATOM 0 HG SER A 23 -13.661 -2.547 8.750 1.00 0.00 H new ATOM 316 N ARG A 24 -12.741 -1.610 4.974 1.00 0.00 N ATOM 317 CA ARG A 24 -12.999 -0.392 4.216 1.00 0.00 C ATOM 318 C ARG A 24 -11.755 0.043 3.447 1.00 0.00 C ATOM 319 O ARG A 24 -10.633 -0.099 3.931 1.00 0.00 O ATOM 320 CB ARG A 24 -13.451 0.731 5.152 1.00 0.00 C ATOM 321 CG ARG A 24 -14.610 0.341 6.055 1.00 0.00 C ATOM 322 CD ARG A 24 -15.950 0.632 5.398 1.00 0.00 C ATOM 323 NE ARG A 24 -16.179 -0.210 4.226 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.083 0.062 3.292 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.838 1.148 3.391 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.233 -0.752 2.255 1.00 0.00 N ATOM 0 H ARG A 24 -11.883 -1.591 5.524 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.794 -0.601 3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.608 1.039 5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.741 1.595 4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.544 -0.720 6.296 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.539 0.886 6.996 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.750 0.473 6.121 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.990 1.681 5.104 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.614 -1.052 4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.725 1.777 4.186 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.531 1.354 2.672 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.654 -1.588 2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.928 -0.542 1.538 1.00 0.00 H new ATOM 340 N ASN A 25 -11.963 0.573 2.246 1.00 0.00 N ATOM 341 CA ASN A 25 -10.858 1.027 1.409 1.00 0.00 C ATOM 342 C ASN A 25 -10.066 2.130 2.105 1.00 0.00 C ATOM 343 O ASN A 25 -8.841 2.187 2.004 1.00 0.00 O ATOM 344 CB ASN A 25 -11.384 1.533 0.064 1.00 0.00 C ATOM 345 CG ASN A 25 -12.082 2.874 0.184 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.271 2.942 0.495 1.00 0.00 O ATOM 347 ND2 ASN A 25 -11.343 3.950 -0.062 1.00 0.00 N ATOM 0 H ASN A 25 -12.886 0.699 1.831 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.194 0.180 1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.555 1.620 -0.638 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.077 0.801 -0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.758 4.880 0.004 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.361 3.847 -0.317 1.00 0.00 H new ATOM 354 N SER A 26 -10.775 3.003 2.813 1.00 0.00 N ATOM 355 CA SER A 26 -10.139 4.106 3.524 1.00 0.00 C ATOM 356 C SER A 26 -9.090 3.589 4.503 1.00 0.00 C ATOM 357 O SER A 26 -8.205 4.330 4.929 1.00 0.00 O ATOM 358 CB SER A 26 -11.188 4.931 4.273 1.00 0.00 C ATOM 359 OG SER A 26 -11.800 5.878 3.414 1.00 0.00 O ATOM 0 H SER A 26 -11.790 2.968 2.910 1.00 0.00 H new ATOM 0 HA SER A 26 -9.644 4.741 2.789 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.947 4.269 4.689 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.720 5.446 5.112 1.00 0.00 H new ATOM 0 HG SER A 26 -12.467 6.391 3.916 1.00 0.00 H new ATOM 365 N GLN A 27 -9.196 2.311 4.854 1.00 0.00 N ATOM 366 CA GLN A 27 -8.257 1.694 5.783 1.00 0.00 C ATOM 367 C GLN A 27 -7.118 1.012 5.033 1.00 0.00 C ATOM 368 O GLN A 27 -6.010 0.877 5.554 1.00 0.00 O ATOM 369 CB GLN A 27 -8.979 0.679 6.671 1.00 0.00 C ATOM 370 CG GLN A 27 -9.986 1.308 7.619 1.00 0.00 C ATOM 371 CD GLN A 27 -10.614 0.297 8.559 1.00 0.00 C ATOM 372 OE1 GLN A 27 -11.604 -0.352 8.220 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.039 0.157 9.748 1.00 0.00 N ATOM 0 H GLN A 27 -9.922 1.683 4.509 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.835 2.480 6.410 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.492 -0.045 6.038 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.240 0.127 7.253 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.493 2.085 8.204 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.770 1.795 7.039 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.220 0.716 9.987 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.417 -0.509 10.422 1.00 0.00 H new ATOM 382 N LEU A 28 -7.397 0.583 3.807 1.00 0.00 N ATOM 383 CA LEU A 28 -6.395 -0.086 2.984 1.00 0.00 C ATOM 384 C LEU A 28 -5.452 0.927 2.342 1.00 0.00 C ATOM 385 O LEU A 28 -4.233 0.765 2.380 1.00 0.00 O ATOM 386 CB LEU A 28 -7.075 -0.925 1.900 1.00 0.00 C ATOM 387 CG LEU A 28 -6.258 -1.171 0.631 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.176 -2.209 0.885 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.164 -1.610 -0.510 1.00 0.00 C ATOM 0 H LEU A 28 -8.308 0.686 3.361 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.810 -0.741 3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.341 -1.891 2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.006 -0.433 1.619 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.775 -0.236 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.605 -2.371 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.509 -1.855 1.671 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.637 -3.147 1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.565 -1.780 -1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.675 -2.532 -0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.901 -0.832 -0.709 1.00 0.00 H new ATOM 401 N SER A 29 -6.026 1.972 1.756 1.00 0.00 N ATOM 402 CA SER A 29 -5.237 3.012 1.105 1.00 0.00 C ATOM 403 C SER A 29 -4.181 3.567 2.055 1.00 0.00 C ATOM 404 O SER A 29 -3.043 3.817 1.658 1.00 0.00 O ATOM 405 CB SER A 29 -6.146 4.142 0.617 1.00 0.00 C ATOM 406 OG SER A 29 -5.606 4.771 -0.532 1.00 0.00 O ATOM 0 H SER A 29 -7.034 2.122 1.718 1.00 0.00 H new ATOM 0 HA SER A 29 -4.732 2.567 0.248 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.134 3.744 0.387 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.275 4.877 1.411 1.00 0.00 H new ATOM 0 HG SER A 29 -6.206 5.488 -0.825 1.00 0.00 H new ATOM 412 N GLN A 30 -4.567 3.758 3.313 1.00 0.00 N ATOM 413 CA GLN A 30 -3.654 4.285 4.320 1.00 0.00 C ATOM 414 C GLN A 30 -2.583 3.259 4.674 1.00 0.00 C ATOM 415 O GLN A 30 -1.590 3.582 5.327 1.00 0.00 O ATOM 416 CB GLN A 30 -4.426 4.688 5.578 1.00 0.00 C ATOM 417 CG GLN A 30 -5.270 5.939 5.399 1.00 0.00 C ATOM 418 CD GLN A 30 -6.039 6.308 6.652 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.638 5.451 7.303 1.00 0.00 O ATOM 420 NE2 GLN A 30 -6.027 7.590 6.998 1.00 0.00 N ATOM 0 H GLN A 30 -5.505 3.556 3.658 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.164 5.166 3.905 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.073 3.863 5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.719 4.850 6.392 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.625 6.770 5.115 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.971 5.785 4.579 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.518 8.267 6.430 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.527 7.898 7.832 1.00 0.00 H new ATOM 429 N HIS A 31 -2.790 2.020 4.238 1.00 0.00 N ATOM 430 CA HIS A 31 -1.841 0.946 4.508 1.00 0.00 C ATOM 431 C HIS A 31 -0.859 0.784 3.351 1.00 0.00 C ATOM 432 O HIS A 31 0.355 0.787 3.551 1.00 0.00 O ATOM 433 CB HIS A 31 -2.582 -0.369 4.752 1.00 0.00 C ATOM 434 CG HIS A 31 -1.743 -1.584 4.505 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.728 -1.983 5.350 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.772 -2.492 3.501 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.169 -3.082 4.875 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.785 -3.412 3.755 1.00 0.00 N ATOM 0 H HIS A 31 -3.606 1.735 3.696 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.279 1.209 5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.941 -0.389 5.781 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.460 -0.407 4.107 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.452 -1.504 6.207 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.446 -2.492 2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.652 -3.619 5.326 1.00 0.00 H new ATOM 446 N GLN A 32 -1.395 0.642 2.143 1.00 0.00 N ATOM 447 CA GLN A 32 -0.565 0.478 0.955 1.00 0.00 C ATOM 448 C GLN A 32 0.530 1.538 0.905 1.00 0.00 C ATOM 449 O GLN A 32 1.623 1.293 0.392 1.00 0.00 O ATOM 450 CB GLN A 32 -1.425 0.555 -0.307 1.00 0.00 C ATOM 451 CG GLN A 32 -2.438 -0.572 -0.424 1.00 0.00 C ATOM 452 CD GLN A 32 -2.833 -0.855 -1.860 1.00 0.00 C ATOM 453 OE1 GLN A 32 -3.447 -2.011 -2.088 1.00 0.00 O flip ATOM 454 NE2 GLN A 32 -2.589 -0.045 -2.754 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.399 0.637 1.961 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.092 -0.503 1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.952 1.509 -0.319 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.774 0.539 -1.181 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.022 -1.477 0.019 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.329 -0.316 0.150 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.115 0.831 -2.533 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.861 -0.250 -3.716 1.00 0.00 H new ATOM 463 N LYS A 33 0.231 2.716 1.440 1.00 0.00 N ATOM 464 CA LYS A 33 1.190 3.815 1.457 1.00 0.00 C ATOM 465 C LYS A 33 2.527 3.361 2.034 1.00 0.00 C ATOM 466 O LYS A 33 3.586 3.821 1.607 1.00 0.00 O ATOM 467 CB LYS A 33 0.641 4.986 2.276 1.00 0.00 C ATOM 468 CG LYS A 33 0.534 4.692 3.762 1.00 0.00 C ATOM 469 CD LYS A 33 -0.250 5.771 4.489 1.00 0.00 C ATOM 470 CE LYS A 33 0.515 7.086 4.527 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.401 8.260 4.549 1.00 0.00 N ATOM 0 H LYS A 33 -0.668 2.935 1.868 1.00 0.00 H new ATOM 0 HA LYS A 33 1.349 4.141 0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.285 5.853 2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.345 5.254 1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.049 3.727 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.533 4.615 4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.209 5.921 3.994 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.464 5.444 5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.155 7.108 5.409 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.168 7.151 3.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.158 9.136 4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.995 8.253 3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.007 8.212 5.393 1.00 0.00 H new ATOM 485 N ILE A 34 2.470 2.455 3.005 1.00 0.00 N ATOM 486 CA ILE A 34 3.677 1.938 3.637 1.00 0.00 C ATOM 487 C ILE A 34 4.581 1.251 2.619 1.00 0.00 C ATOM 488 O ILE A 34 5.795 1.166 2.807 1.00 0.00 O ATOM 489 CB ILE A 34 3.341 0.941 4.762 1.00 0.00 C ATOM 490 CG1 ILE A 34 3.061 -0.445 4.179 1.00 0.00 C ATOM 491 CG2 ILE A 34 2.147 1.434 5.566 1.00 0.00 C ATOM 492 CD1 ILE A 34 2.777 -1.497 5.228 1.00 0.00 C ATOM 0 H ILE A 34 1.601 2.064 3.370 1.00 0.00 H new ATOM 0 HA ILE A 34 4.200 2.794 4.064 1.00 0.00 H new ATOM 0 HB ILE A 34 4.199 0.866 5.430 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.209 -0.380 3.502 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.918 -0.760 3.584 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.921 0.719 6.357 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.381 2.403 6.008 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.283 1.534 4.910 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.588 -2.454 4.742 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.637 -1.591 5.891 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.901 -1.205 5.808 1.00 0.00 H new ATOM 504 N HIS A 35 3.980 0.762 1.538 1.00 0.00 N ATOM 505 CA HIS A 35 4.731 0.084 0.487 1.00 0.00 C ATOM 506 C HIS A 35 5.506 1.088 -0.361 1.00 0.00 C ATOM 507 O HIS A 35 6.595 0.791 -0.854 1.00 0.00 O ATOM 508 CB HIS A 35 3.787 -0.728 -0.400 1.00 0.00 C ATOM 509 CG HIS A 35 3.109 -1.853 0.320 1.00 0.00 C ATOM 510 ND1 HIS A 35 3.786 -2.758 1.109 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.806 -2.216 0.368 1.00 0.00 C ATOM 512 CE1 HIS A 35 2.929 -3.630 1.610 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.720 -3.323 1.176 1.00 0.00 N ATOM 0 H HIS A 35 2.976 0.823 1.367 1.00 0.00 H new ATOM 0 HA HIS A 35 5.443 -0.591 0.961 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.029 -0.063 -0.814 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.350 -1.133 -1.241 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.792 -2.755 1.280 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.986 -1.726 -0.136 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.175 -4.454 2.263 1.00 0.00 H new ATOM 521 N THR A 36 4.938 2.279 -0.527 1.00 0.00 N ATOM 522 CA THR A 36 5.575 3.326 -1.316 1.00 0.00 C ATOM 523 C THR A 36 7.093 3.264 -1.191 1.00 0.00 C ATOM 524 O THR A 36 7.631 3.191 -0.087 1.00 0.00 O ATOM 525 CB THR A 36 5.092 4.724 -0.888 1.00 0.00 C ATOM 526 OG1 THR A 36 5.562 5.710 -1.814 1.00 0.00 O ATOM 527 CG2 THR A 36 5.585 5.061 0.512 1.00 0.00 C ATOM 0 H THR A 36 4.038 2.542 -0.125 1.00 0.00 H new ATOM 0 HA THR A 36 5.293 3.154 -2.355 1.00 0.00 H new ATOM 0 HB THR A 36 4.002 4.722 -0.883 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.249 6.596 -1.535 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.232 6.053 0.793 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.202 4.325 1.219 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.675 5.046 0.527 1.00 0.00 H new ATOM 535 N GLY A 37 7.778 3.293 -2.330 1.00 0.00 N ATOM 536 CA GLY A 37 9.228 3.239 -2.324 1.00 0.00 C ATOM 537 C GLY A 37 9.851 4.302 -3.207 1.00 0.00 C ATOM 538 O GLY A 37 10.750 4.013 -3.996 1.00 0.00 O ATOM 0 H GLY A 37 7.355 3.353 -3.256 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.589 3.362 -1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.553 2.255 -2.661 1.00 0.00 H new ATOM 542 N GLU A 38 9.371 5.535 -3.074 1.00 0.00 N ATOM 543 CA GLU A 38 9.886 6.644 -3.869 1.00 0.00 C ATOM 544 C GLU A 38 9.295 7.970 -3.400 1.00 0.00 C ATOM 545 O GLU A 38 8.097 8.214 -3.542 1.00 0.00 O ATOM 546 CB GLU A 38 9.571 6.428 -5.351 1.00 0.00 C ATOM 547 CG GLU A 38 8.086 6.288 -5.643 1.00 0.00 C ATOM 548 CD GLU A 38 7.814 5.718 -7.021 1.00 0.00 C ATOM 549 OE1 GLU A 38 8.256 4.581 -7.290 1.00 0.00 O ATOM 550 OE2 GLU A 38 7.158 6.407 -7.830 1.00 0.00 O ATOM 0 H GLU A 38 8.627 5.791 -2.424 1.00 0.00 H new ATOM 0 HA GLU A 38 10.967 6.681 -3.737 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.968 7.266 -5.924 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.087 5.532 -5.697 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.631 5.644 -4.891 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.609 7.264 -5.557 1.00 0.00 H new ATOM 557 N LYS A 39 10.145 8.824 -2.840 1.00 0.00 N ATOM 558 CA LYS A 39 9.709 10.127 -2.350 1.00 0.00 C ATOM 559 C LYS A 39 10.904 10.977 -1.930 1.00 0.00 C ATOM 560 O LYS A 39 11.944 10.467 -1.512 1.00 0.00 O ATOM 561 CB LYS A 39 8.752 9.956 -1.168 1.00 0.00 C ATOM 562 CG LYS A 39 9.440 9.524 0.115 1.00 0.00 C ATOM 563 CD LYS A 39 9.518 8.010 0.224 1.00 0.00 C ATOM 564 CE LYS A 39 9.601 7.560 1.674 1.00 0.00 C ATOM 565 NZ LYS A 39 10.853 8.027 2.330 1.00 0.00 N ATOM 0 H LYS A 39 11.140 8.638 -2.714 1.00 0.00 H new ATOM 0 HA LYS A 39 9.189 10.637 -3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.233 10.898 -0.992 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.993 9.218 -1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.445 9.944 0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.898 9.924 0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.642 7.565 -0.247 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.391 7.649 -0.321 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.740 7.942 2.222 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.551 6.472 1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.887 7.671 3.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.675 7.670 1.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.873 9.067 2.340 1.00 0.00 H new ATOM 579 N PRO A 40 10.754 12.305 -2.042 1.00 0.00 N ATOM 580 CA PRO A 40 11.810 13.255 -1.677 1.00 0.00 C ATOM 581 C PRO A 40 12.045 13.309 -0.172 1.00 0.00 C ATOM 582 O PRO A 40 11.169 13.720 0.589 1.00 0.00 O ATOM 583 CB PRO A 40 11.272 14.595 -2.184 1.00 0.00 C ATOM 584 CG PRO A 40 9.792 14.428 -2.200 1.00 0.00 C ATOM 585 CD PRO A 40 9.542 12.983 -2.533 1.00 0.00 C ATOM 0 HA PRO A 40 12.774 12.978 -2.105 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.571 15.414 -1.530 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.655 14.825 -3.178 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.360 14.686 -1.233 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.333 15.084 -2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.644 12.607 -2.042 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.405 12.835 -3.604 1.00 0.00 H new ATOM 593 N SER A 41 13.234 12.893 0.252 1.00 0.00 N ATOM 594 CA SER A 41 13.584 12.892 1.668 1.00 0.00 C ATOM 595 C SER A 41 13.097 14.168 2.349 1.00 0.00 C ATOM 596 O SER A 41 13.691 15.234 2.191 1.00 0.00 O ATOM 597 CB SER A 41 15.097 12.753 1.842 1.00 0.00 C ATOM 598 OG SER A 41 15.537 11.460 1.463 1.00 0.00 O ATOM 0 H SER A 41 13.971 12.552 -0.365 1.00 0.00 H new ATOM 0 HA SER A 41 13.092 12.040 2.137 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.606 13.505 1.239 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.366 12.942 2.881 1.00 0.00 H new ATOM 0 HG SER A 41 16.508 11.397 1.582 1.00 0.00 H new ATOM 604 N GLY A 42 12.012 14.050 3.107 1.00 0.00 N ATOM 605 CA GLY A 42 11.463 15.201 3.801 1.00 0.00 C ATOM 606 C GLY A 42 12.257 15.565 5.039 1.00 0.00 C ATOM 607 O GLY A 42 12.849 14.708 5.698 1.00 0.00 O ATOM 0 H GLY A 42 11.503 13.178 3.253 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.442 16.054 3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.431 14.993 4.083 1.00 0.00 H new ATOM 611 N PRO A 43 12.280 16.864 5.372 1.00 0.00 N ATOM 612 CA PRO A 43 13.006 17.369 6.541 1.00 0.00 C ATOM 613 C PRO A 43 12.358 16.943 7.854 1.00 0.00 C ATOM 614 O PRO A 43 11.356 17.519 8.278 1.00 0.00 O ATOM 615 CB PRO A 43 12.931 18.889 6.376 1.00 0.00 C ATOM 616 CG PRO A 43 11.708 19.121 5.557 1.00 0.00 C ATOM 617 CD PRO A 43 11.598 17.939 4.633 1.00 0.00 C ATOM 0 HA PRO A 43 14.024 16.981 6.587 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.861 19.389 7.342 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.820 19.278 5.879 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.825 19.205 6.190 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.786 20.051 4.994 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.558 17.687 4.425 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.077 18.133 3.673 1.00 0.00 H new ATOM 625 N SER A 44 12.938 15.932 8.494 1.00 0.00 N ATOM 626 CA SER A 44 12.414 15.427 9.758 1.00 0.00 C ATOM 627 C SER A 44 13.420 15.640 10.886 1.00 0.00 C ATOM 628 O SER A 44 14.623 15.743 10.648 1.00 0.00 O ATOM 629 CB SER A 44 12.075 13.941 9.636 1.00 0.00 C ATOM 630 OG SER A 44 13.249 13.158 9.502 1.00 0.00 O ATOM 0 H SER A 44 13.770 15.447 8.158 1.00 0.00 H new ATOM 0 HA SER A 44 11.506 15.981 9.994 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.518 13.619 10.516 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.428 13.782 8.773 1.00 0.00 H new ATOM 0 HG SER A 44 13.004 12.212 9.428 1.00 0.00 H new ATOM 636 N SER A 45 12.917 15.705 12.114 1.00 0.00 N ATOM 637 CA SER A 45 13.769 15.909 13.280 1.00 0.00 C ATOM 638 C SER A 45 14.311 14.580 13.796 1.00 0.00 C ATOM 639 O SER A 45 15.521 14.358 13.822 1.00 0.00 O ATOM 640 CB SER A 45 12.991 16.620 14.388 1.00 0.00 C ATOM 641 OG SER A 45 13.854 17.398 15.199 1.00 0.00 O ATOM 0 H SER A 45 11.923 15.619 12.328 1.00 0.00 H new ATOM 0 HA SER A 45 14.611 16.533 12.979 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.227 17.260 13.947 1.00 0.00 H new ATOM 0 HB3 SER A 45 12.474 15.884 15.004 1.00 0.00 H new ATOM 0 HG SER A 45 13.332 17.844 15.899 1.00 0.00 H new ATOM 647 N GLY A 46 13.405 13.697 14.206 1.00 0.00 N ATOM 648 CA GLY A 46 13.810 12.401 14.716 1.00 0.00 C ATOM 649 C GLY A 46 12.889 11.286 14.264 1.00 0.00 C ATOM 650 O GLY A 46 13.356 10.165 14.067 1.00 0.00 O ATOM 0 H GLY A 46 12.398 13.857 14.194 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.826 12.185 14.385 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.829 12.433 15.805 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 -0.078 -4.062 1.907 1.00 0.00 ZN