USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 330 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0325 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -3.88! (180deg=-4.51!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.126 (180deg=-0.842) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.035) USER MOD Single : A 29 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.012) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 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 -26.391 17.218 2.203 1.00 0.00 N ATOM 2 CA GLY A 1 -26.629 15.839 2.587 1.00 0.00 C ATOM 3 C GLY A 1 -25.378 15.156 3.102 1.00 0.00 C ATOM 4 O GLY A 1 -24.502 15.802 3.677 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.135 17.824 2.605 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.464 17.523 2.563 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.403 17.297 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.400 15.808 3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.013 15.287 1.729 1.00 0.00 H new ATOM 8 N SER A 2 -25.295 13.845 2.898 1.00 0.00 N ATOM 9 CA SER A 2 -24.144 13.072 3.351 1.00 0.00 C ATOM 10 C SER A 2 -23.010 13.139 2.332 1.00 0.00 C ATOM 11 O SER A 2 -21.879 13.487 2.668 1.00 0.00 O ATOM 12 CB SER A 2 -24.544 11.615 3.591 1.00 0.00 C ATOM 13 OG SER A 2 -23.524 10.913 4.280 1.00 0.00 O ATOM 0 H SER A 2 -26.011 13.296 2.422 1.00 0.00 H new ATOM 0 HA SER A 2 -23.793 13.504 4.288 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.468 11.579 4.168 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.744 11.128 2.637 1.00 0.00 H new ATOM 0 HG SER A 2 -23.805 9.985 4.423 1.00 0.00 H new ATOM 19 N SER A 3 -23.323 12.801 1.085 1.00 0.00 N ATOM 20 CA SER A 3 -22.331 12.818 0.017 1.00 0.00 C ATOM 21 C SER A 3 -21.476 14.079 0.090 1.00 0.00 C ATOM 22 O SER A 3 -21.993 15.195 0.077 1.00 0.00 O ATOM 23 CB SER A 3 -23.018 12.732 -1.348 1.00 0.00 C ATOM 24 OG SER A 3 -22.075 12.836 -2.401 1.00 0.00 O ATOM 0 H SER A 3 -24.256 12.512 0.790 1.00 0.00 H new ATOM 0 HA SER A 3 -21.682 11.952 0.144 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.556 11.787 -1.429 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.757 13.528 -1.437 1.00 0.00 H new ATOM 0 HG SER A 3 -22.539 12.776 -3.262 1.00 0.00 H new ATOM 30 N GLY A 4 -20.161 13.892 0.167 1.00 0.00 N ATOM 31 CA GLY A 4 -19.254 15.022 0.241 1.00 0.00 C ATOM 32 C GLY A 4 -17.959 14.680 0.950 1.00 0.00 C ATOM 33 O GLY A 4 -17.495 15.432 1.807 1.00 0.00 O ATOM 0 H GLY A 4 -19.709 12.978 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.031 15.372 -0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.744 15.844 0.763 1.00 0.00 H new ATOM 37 N SER A 5 -17.374 13.541 0.594 1.00 0.00 N ATOM 38 CA SER A 5 -16.127 13.097 1.206 1.00 0.00 C ATOM 39 C SER A 5 -15.072 14.199 1.149 1.00 0.00 C ATOM 40 O SER A 5 -14.953 14.908 0.150 1.00 0.00 O ATOM 41 CB SER A 5 -15.607 11.841 0.504 1.00 0.00 C ATOM 42 OG SER A 5 -16.435 10.724 0.778 1.00 0.00 O ATOM 0 H SER A 5 -17.744 12.908 -0.116 1.00 0.00 H new ATOM 0 HA SER A 5 -16.328 12.863 2.251 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.566 12.012 -0.572 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.589 11.632 0.832 1.00 0.00 H new ATOM 0 HG SER A 5 -16.082 9.934 0.317 1.00 0.00 H new ATOM 48 N SER A 6 -14.309 14.334 2.228 1.00 0.00 N ATOM 49 CA SER A 6 -13.266 15.351 2.304 1.00 0.00 C ATOM 50 C SER A 6 -11.932 14.800 1.810 1.00 0.00 C ATOM 51 O SER A 6 -11.698 13.592 1.840 1.00 0.00 O ATOM 52 CB SER A 6 -13.121 15.857 3.741 1.00 0.00 C ATOM 53 OG SER A 6 -12.570 14.857 4.580 1.00 0.00 O ATOM 0 H SER A 6 -14.393 13.752 3.062 1.00 0.00 H new ATOM 0 HA SER A 6 -13.556 16.182 1.661 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.483 16.741 3.756 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.096 16.161 4.123 1.00 0.00 H new ATOM 0 HG SER A 6 -12.486 15.205 5.492 1.00 0.00 H new ATOM 59 N GLY A 7 -11.061 15.695 1.354 1.00 0.00 N ATOM 60 CA GLY A 7 -9.762 15.280 0.860 1.00 0.00 C ATOM 61 C GLY A 7 -8.877 16.456 0.497 1.00 0.00 C ATOM 62 O GLY A 7 -8.680 16.754 -0.681 1.00 0.00 O ATOM 0 H GLY A 7 -11.232 16.700 1.318 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.265 14.675 1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.896 14.646 -0.016 1.00 0.00 H new ATOM 66 N SER A 8 -8.342 17.127 1.512 1.00 0.00 N ATOM 67 CA SER A 8 -7.478 18.281 1.294 1.00 0.00 C ATOM 68 C SER A 8 -6.010 17.898 1.453 1.00 0.00 C ATOM 69 O SER A 8 -5.172 18.248 0.623 1.00 0.00 O ATOM 70 CB SER A 8 -7.832 19.403 2.273 1.00 0.00 C ATOM 71 OG SER A 8 -8.850 20.237 1.746 1.00 0.00 O ATOM 0 H SER A 8 -8.492 16.891 2.493 1.00 0.00 H new ATOM 0 HA SER A 8 -7.636 18.634 0.275 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.162 18.974 3.219 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.944 19.998 2.486 1.00 0.00 H new ATOM 0 HG SER A 8 -9.059 20.945 2.391 1.00 0.00 H new ATOM 77 N GLY A 9 -5.706 17.176 2.527 1.00 0.00 N ATOM 78 CA GLY A 9 -4.339 16.756 2.777 1.00 0.00 C ATOM 79 C GLY A 9 -3.766 15.939 1.636 1.00 0.00 C ATOM 80 O GLY A 9 -4.476 15.156 1.004 1.00 0.00 O ATOM 0 H GLY A 9 -6.382 16.874 3.229 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.716 17.635 2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.305 16.168 3.694 1.00 0.00 H new ATOM 84 N LYS A 10 -2.477 16.121 1.369 1.00 0.00 N ATOM 85 CA LYS A 10 -1.808 15.395 0.296 1.00 0.00 C ATOM 86 C LYS A 10 -1.270 14.058 0.797 1.00 0.00 C ATOM 87 O LYS A 10 -0.105 13.725 0.581 1.00 0.00 O ATOM 88 CB LYS A 10 -0.663 16.234 -0.278 1.00 0.00 C ATOM 89 CG LYS A 10 -0.298 15.867 -1.706 1.00 0.00 C ATOM 90 CD LYS A 10 -1.215 16.548 -2.708 1.00 0.00 C ATOM 91 CE LYS A 10 -0.729 17.949 -3.045 1.00 0.00 C ATOM 92 NZ LYS A 10 -1.195 18.390 -4.389 1.00 0.00 N ATOM 0 H LYS A 10 -1.875 16.765 1.881 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.539 15.202 -0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.942 17.287 -0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.216 16.115 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.735 16.153 -1.904 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.359 14.786 -1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.268 15.951 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.225 16.600 -2.302 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.086 18.649 -2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.360 17.973 -3.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.843 19.350 -4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.833 17.737 -5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.235 18.392 -4.413 1.00 0.00 H new ATOM 106 N LYS A 11 -2.128 13.294 1.465 1.00 0.00 N ATOM 107 CA LYS A 11 -1.741 11.992 1.995 1.00 0.00 C ATOM 108 C LYS A 11 -0.908 11.217 0.978 1.00 0.00 C ATOM 109 O LYS A 11 -1.164 11.252 -0.226 1.00 0.00 O ATOM 110 CB LYS A 11 -2.983 11.183 2.374 1.00 0.00 C ATOM 111 CG LYS A 11 -4.074 11.211 1.317 1.00 0.00 C ATOM 112 CD LYS A 11 -4.940 9.964 1.375 1.00 0.00 C ATOM 113 CE LYS A 11 -4.377 8.854 0.501 1.00 0.00 C ATOM 114 NZ LYS A 11 -3.271 8.121 1.177 1.00 0.00 N ATOM 0 H LYS A 11 -3.096 13.554 1.652 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.135 12.156 2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.691 10.149 2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.386 11.569 3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.697 12.094 1.459 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.622 11.295 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.011 9.617 2.406 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.952 10.207 1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.173 8.155 0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.013 9.278 -0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.052 7.255 0.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.426 8.726 1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.561 7.869 2.143 1.00 0.00 H new ATOM 128 N PRO A 12 0.112 10.499 1.472 1.00 0.00 N ATOM 129 CA PRO A 12 1.002 9.701 0.623 1.00 0.00 C ATOM 130 C PRO A 12 0.301 8.482 0.034 1.00 0.00 C ATOM 131 O PRO A 12 -0.292 8.554 -1.043 1.00 0.00 O ATOM 132 CB PRO A 12 2.112 9.267 1.583 1.00 0.00 C ATOM 133 CG PRO A 12 1.479 9.293 2.931 1.00 0.00 C ATOM 134 CD PRO A 12 0.475 10.412 2.896 1.00 0.00 C ATOM 0 HA PRO A 12 1.360 10.266 -0.237 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.480 8.271 1.338 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.965 9.943 1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.995 8.342 3.153 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.224 9.461 3.709 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.392 10.194 3.519 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.902 11.347 3.260 1.00 0.00 H new ATOM 142 N TYR A 13 0.372 7.363 0.746 1.00 0.00 N ATOM 143 CA TYR A 13 -0.255 6.127 0.292 1.00 0.00 C ATOM 144 C TYR A 13 -1.402 5.726 1.215 1.00 0.00 C ATOM 145 O TYR A 13 -1.720 6.435 2.169 1.00 0.00 O ATOM 146 CB TYR A 13 0.779 5.001 0.227 1.00 0.00 C ATOM 147 CG TYR A 13 1.764 5.148 -0.910 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.757 6.119 -0.874 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.703 4.316 -2.022 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.659 6.258 -1.911 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.601 4.447 -3.063 1.00 0.00 C ATOM 152 CZ TYR A 13 3.577 5.420 -3.003 1.00 0.00 C ATOM 153 OH TYR A 13 4.475 5.554 -4.037 1.00 0.00 O ATOM 0 H TYR A 13 0.857 7.286 1.640 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.659 6.300 -0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.327 4.967 1.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.260 4.048 0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.825 6.777 -0.020 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.940 3.554 -2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.424 7.019 -1.867 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.539 3.791 -3.919 1.00 0.00 H new ATOM 0 HH TYR A 13 4.281 4.887 -4.728 1.00 0.00 H new ATOM 163 N GLU A 14 -2.017 4.585 0.922 1.00 0.00 N ATOM 164 CA GLU A 14 -3.129 4.090 1.725 1.00 0.00 C ATOM 165 C GLU A 14 -3.220 2.569 1.650 1.00 0.00 C ATOM 166 O GLU A 14 -3.232 1.989 0.564 1.00 0.00 O ATOM 167 CB GLU A 14 -4.445 4.714 1.255 1.00 0.00 C ATOM 168 CG GLU A 14 -5.661 4.217 2.017 1.00 0.00 C ATOM 169 CD GLU A 14 -6.926 4.247 1.181 1.00 0.00 C ATOM 170 OE1 GLU A 14 -7.437 5.355 0.917 1.00 0.00 O ATOM 171 OE2 GLU A 14 -7.404 3.161 0.790 1.00 0.00 O ATOM 0 H GLU A 14 -1.765 3.987 0.136 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.950 4.376 2.762 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.381 5.797 1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.580 4.501 0.194 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.480 3.198 2.358 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.803 4.830 2.907 1.00 0.00 H new ATOM 178 N CYS A 15 -3.283 1.928 2.812 1.00 0.00 N ATOM 179 CA CYS A 15 -3.372 0.474 2.880 1.00 0.00 C ATOM 180 C CYS A 15 -4.758 -0.007 2.462 1.00 0.00 C ATOM 181 O CYS A 15 -5.626 0.793 2.112 1.00 0.00 O ATOM 182 CB CYS A 15 -3.058 -0.011 4.297 1.00 0.00 C ATOM 183 SG CYS A 15 -2.302 -1.667 4.365 1.00 0.00 S ATOM 0 H CYS A 15 -3.274 2.393 3.720 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.639 0.058 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.387 0.703 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.979 -0.020 4.879 1.00 0.00 H new ATOM 188 N LYS A 16 -4.960 -1.320 2.501 1.00 0.00 N ATOM 189 CA LYS A 16 -6.240 -1.909 2.128 1.00 0.00 C ATOM 190 C LYS A 16 -6.882 -2.614 3.318 1.00 0.00 C ATOM 191 O LYS A 16 -8.105 -2.640 3.449 1.00 0.00 O ATOM 192 CB LYS A 16 -6.053 -2.899 0.976 1.00 0.00 C ATOM 193 CG LYS A 16 -5.763 -2.233 -0.358 1.00 0.00 C ATOM 194 CD LYS A 16 -4.270 -2.043 -0.573 1.00 0.00 C ATOM 195 CE LYS A 16 -3.650 -3.245 -1.269 1.00 0.00 C ATOM 196 NZ LYS A 16 -3.250 -4.302 -0.299 1.00 0.00 N ATOM 0 H LYS A 16 -4.253 -1.997 2.788 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.901 -1.105 1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.235 -3.577 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.953 -3.507 0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.174 -2.839 -1.165 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.264 -1.266 -0.399 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.098 -1.147 -1.170 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.780 -1.885 0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.362 -3.658 -1.983 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.777 -2.925 -1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.511 -4.899 -0.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.883 -3.858 0.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.076 -4.888 -0.064 1.00 0.00 H new ATOM 210 N GLU A 17 -6.048 -3.182 4.184 1.00 0.00 N ATOM 211 CA GLU A 17 -6.537 -3.886 5.364 1.00 0.00 C ATOM 212 C GLU A 17 -6.700 -2.928 6.540 1.00 0.00 C ATOM 213 O GLU A 17 -7.818 -2.610 6.946 1.00 0.00 O ATOM 214 CB GLU A 17 -5.579 -5.018 5.743 1.00 0.00 C ATOM 215 CG GLU A 17 -5.866 -5.629 7.104 1.00 0.00 C ATOM 216 CD GLU A 17 -7.074 -6.546 7.088 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.931 -6.382 6.194 1.00 0.00 O ATOM 218 OE2 GLU A 17 -7.162 -7.427 7.969 1.00 0.00 O ATOM 0 H GLU A 17 -5.032 -3.168 4.091 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.512 -4.310 5.125 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.635 -5.799 4.985 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.558 -4.637 5.733 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.993 -6.190 7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.029 -4.832 7.829 1.00 0.00 H new ATOM 225 N CYS A 18 -5.577 -2.472 7.084 1.00 0.00 N ATOM 226 CA CYS A 18 -5.593 -1.551 8.215 1.00 0.00 C ATOM 227 C CYS A 18 -5.925 -0.134 7.757 1.00 0.00 C ATOM 228 O CYS A 18 -6.193 0.747 8.574 1.00 0.00 O ATOM 229 CB CYS A 18 -4.241 -1.564 8.930 1.00 0.00 C ATOM 230 SG CYS A 18 -2.937 -0.623 8.073 1.00 0.00 S ATOM 0 H CYS A 18 -4.644 -2.725 6.760 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.366 -1.881 8.909 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.369 -1.157 9.933 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.913 -2.597 9.045 1.00 0.00 H new ATOM 235 N ARG A 19 -5.906 0.078 6.445 1.00 0.00 N ATOM 236 CA ARG A 19 -6.203 1.388 5.878 1.00 0.00 C ATOM 237 C ARG A 19 -5.340 2.468 6.523 1.00 0.00 C ATOM 238 O ARG A 19 -5.849 3.478 7.010 1.00 0.00 O ATOM 239 CB ARG A 19 -7.684 1.724 6.066 1.00 0.00 C ATOM 240 CG ARG A 19 -8.620 0.599 5.658 1.00 0.00 C ATOM 241 CD ARG A 19 -8.591 0.366 4.156 1.00 0.00 C ATOM 242 NE ARG A 19 -9.817 -0.266 3.676 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.940 0.400 3.432 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.992 1.711 3.622 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.014 -0.246 2.997 1.00 0.00 N ATOM 0 H ARG A 19 -5.688 -0.641 5.755 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.977 1.355 4.812 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.862 1.972 7.113 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.923 2.613 5.483 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.336 -0.318 6.175 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.636 0.839 5.970 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.450 1.318 3.644 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.737 -0.262 3.903 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.811 -1.274 3.520 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.168 2.211 3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.856 2.220 3.434 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.978 -1.255 2.850 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.876 0.266 2.810 1.00 0.00 H new ATOM 259 N LYS A 20 -4.029 2.249 6.522 1.00 0.00 N ATOM 260 CA LYS A 20 -3.093 3.203 7.105 1.00 0.00 C ATOM 261 C LYS A 20 -2.231 3.849 6.025 1.00 0.00 C ATOM 262 O LYS A 20 -1.986 3.256 4.974 1.00 0.00 O ATOM 263 CB LYS A 20 -2.202 2.508 8.137 1.00 0.00 C ATOM 264 CG LYS A 20 -1.305 3.463 8.907 1.00 0.00 C ATOM 265 CD LYS A 20 -0.130 2.736 9.539 1.00 0.00 C ATOM 266 CE LYS A 20 0.832 3.707 10.206 1.00 0.00 C ATOM 267 NZ LYS A 20 0.473 3.955 11.630 1.00 0.00 N ATOM 0 H LYS A 20 -3.591 1.419 6.124 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.670 3.985 7.600 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.832 1.966 8.842 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.582 1.769 7.630 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.936 4.238 8.236 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.885 3.963 9.683 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.497 2.021 10.276 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.399 2.164 8.776 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.845 3.309 10.151 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.830 4.651 9.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.153 4.622 12.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.484 4.358 11.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.499 3.058 12.156 1.00 0.00 H new ATOM 281 N THR A 21 -1.771 5.067 6.292 1.00 0.00 N ATOM 282 CA THR A 21 -0.935 5.793 5.343 1.00 0.00 C ATOM 283 C THR A 21 0.545 5.564 5.626 1.00 0.00 C ATOM 284 O THR A 21 0.908 4.972 6.643 1.00 0.00 O ATOM 285 CB THR A 21 -1.225 7.306 5.382 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.852 7.843 6.656 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.699 7.581 5.122 1.00 0.00 C ATOM 0 H THR A 21 -1.963 5.572 7.157 1.00 0.00 H new ATOM 0 HA THR A 21 -1.176 5.409 4.352 1.00 0.00 H new ATOM 0 HB THR A 21 -0.638 7.787 4.599 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.038 8.805 6.673 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.880 8.655 5.154 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.973 7.196 4.140 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.301 7.088 5.885 1.00 0.00 H new ATOM 295 N PHE A 22 1.396 6.036 4.722 1.00 0.00 N ATOM 296 CA PHE A 22 2.838 5.882 4.875 1.00 0.00 C ATOM 297 C PHE A 22 3.584 6.996 4.146 1.00 0.00 C ATOM 298 O PHE A 22 3.509 7.110 2.922 1.00 0.00 O ATOM 299 CB PHE A 22 3.286 4.520 4.342 1.00 0.00 C ATOM 300 CG PHE A 22 2.591 3.361 4.998 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.293 3.025 4.647 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.234 2.609 5.968 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.651 1.959 5.249 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.597 1.542 6.573 1.00 0.00 C ATOM 305 CZ PHE A 22 1.303 1.218 6.214 1.00 0.00 C ATOM 0 H PHE A 22 1.112 6.529 3.875 1.00 0.00 H new ATOM 0 HA PHE A 22 3.074 5.945 5.937 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.104 4.482 3.268 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.361 4.418 4.487 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.777 3.603 3.894 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.245 2.860 6.255 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.360 1.706 4.965 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.110 0.962 7.326 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.802 0.386 6.688 1.00 0.00 H new ATOM 315 N ILE A 23 4.303 7.814 4.907 1.00 0.00 N ATOM 316 CA ILE A 23 5.063 8.918 4.334 1.00 0.00 C ATOM 317 C ILE A 23 5.795 8.484 3.069 1.00 0.00 C ATOM 318 O ILE A 23 5.660 9.109 2.017 1.00 0.00 O ATOM 319 CB ILE A 23 6.087 9.478 5.340 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.403 9.807 6.668 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.770 10.712 4.769 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.402 8.655 7.649 1.00 0.00 C ATOM 0 H ILE A 23 4.375 7.733 5.921 1.00 0.00 H new ATOM 0 HA ILE A 23 4.345 9.700 4.085 1.00 0.00 H new ATOM 0 HB ILE A 23 6.847 8.718 5.523 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.904 10.661 7.124 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.374 10.108 6.473 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.490 11.096 5.491 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.287 10.448 3.846 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.023 11.477 4.560 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.901 8.960 8.568 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.875 7.806 7.213 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.429 8.368 7.874 1.00 0.00 H new ATOM 334 N GLN A 24 6.568 7.409 3.178 1.00 0.00 N ATOM 335 CA GLN A 24 7.320 6.890 2.042 1.00 0.00 C ATOM 336 C GLN A 24 6.816 5.508 1.640 1.00 0.00 C ATOM 337 O GLN A 24 6.274 4.771 2.464 1.00 0.00 O ATOM 338 CB GLN A 24 8.811 6.825 2.377 1.00 0.00 C ATOM 339 CG GLN A 24 9.470 8.190 2.491 1.00 0.00 C ATOM 340 CD GLN A 24 10.960 8.144 2.216 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.701 7.409 2.869 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.407 8.932 1.245 1.00 0.00 N ATOM 0 H GLN A 24 6.690 6.880 4.042 1.00 0.00 H new ATOM 0 HA GLN A 24 7.173 7.568 1.201 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.940 6.289 3.317 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.323 6.247 1.607 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.996 8.877 1.790 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.301 8.588 3.492 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.757 9.525 0.729 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.401 8.944 1.015 1.00 0.00 H new ATOM 351 N ILE A 25 6.998 5.163 0.370 1.00 0.00 N ATOM 352 CA ILE A 25 6.562 3.869 -0.140 1.00 0.00 C ATOM 353 C ILE A 25 7.234 2.727 0.613 1.00 0.00 C ATOM 354 O ILE A 25 6.577 1.778 1.038 1.00 0.00 O ATOM 355 CB ILE A 25 6.864 3.726 -1.643 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.467 2.332 -2.135 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.337 3.990 -1.915 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.261 2.255 -3.631 1.00 0.00 C ATOM 0 H ILE A 25 7.444 5.762 -0.325 1.00 0.00 H new ATOM 0 HA ILE A 25 5.484 3.817 0.012 1.00 0.00 H new ATOM 0 HB ILE A 25 6.276 4.464 -2.188 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.240 1.620 -1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.548 2.027 -1.634 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.535 3.885 -2.982 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.590 5.001 -1.597 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.943 3.273 -1.361 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.982 1.238 -3.908 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.468 2.942 -3.925 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.185 2.529 -4.140 1.00 0.00 H new ATOM 370 N GLY A 26 8.550 2.826 0.777 1.00 0.00 N ATOM 371 CA GLY A 26 9.290 1.795 1.481 1.00 0.00 C ATOM 372 C GLY A 26 8.606 1.364 2.764 1.00 0.00 C ATOM 373 O GLY A 26 8.443 0.170 3.018 1.00 0.00 O ATOM 0 H GLY A 26 9.117 3.602 0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.411 0.930 0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.290 2.163 1.712 1.00 0.00 H new ATOM 377 N HIS A 27 8.207 2.338 3.576 1.00 0.00 N ATOM 378 CA HIS A 27 7.537 2.053 4.840 1.00 0.00 C ATOM 379 C HIS A 27 6.297 1.193 4.616 1.00 0.00 C ATOM 380 O HIS A 27 5.922 0.390 5.473 1.00 0.00 O ATOM 381 CB HIS A 27 7.150 3.355 5.541 1.00 0.00 C ATOM 382 CG HIS A 27 6.858 3.185 7.001 1.00 0.00 C ATOM 383 ND1 HIS A 27 6.081 4.068 7.720 1.00 0.00 N ATOM 384 CD2 HIS A 27 7.242 2.226 7.875 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.002 3.661 8.974 1.00 0.00 C ATOM 386 NE2 HIS A 27 6.697 2.544 9.094 1.00 0.00 N ATOM 0 H HIS A 27 8.336 3.331 3.381 1.00 0.00 H new ATOM 0 HA HIS A 27 8.230 1.500 5.474 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.958 4.076 5.422 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.273 3.776 5.050 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.862 1.370 7.654 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.461 4.157 9.766 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.810 2.005 9.953 1.00 0.00 H new ATOM 394 N LEU A 28 5.664 1.366 3.462 1.00 0.00 N ATOM 395 CA LEU A 28 4.465 0.606 3.125 1.00 0.00 C ATOM 396 C LEU A 28 4.828 -0.773 2.583 1.00 0.00 C ATOM 397 O LEU A 28 4.229 -1.778 2.963 1.00 0.00 O ATOM 398 CB LEU A 28 3.627 1.367 2.097 1.00 0.00 C ATOM 399 CG LEU A 28 2.478 0.587 1.457 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.466 0.166 2.511 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.807 1.418 0.373 1.00 0.00 C ATOM 0 H LEU A 28 5.961 2.026 2.743 1.00 0.00 H new ATOM 0 HA LEU A 28 3.880 0.475 4.035 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.214 2.253 2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.289 1.715 1.304 1.00 0.00 H new ATOM 0 HG LEU A 28 2.888 -0.312 0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.656 -0.388 2.037 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.954 -0.468 3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.062 1.052 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.992 0.847 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.412 2.335 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.536 1.668 -0.397 1.00 0.00 H new ATOM 413 N ASN A 29 5.814 -0.812 1.693 1.00 0.00 N ATOM 414 CA ASN A 29 6.259 -2.067 1.099 1.00 0.00 C ATOM 415 C ASN A 29 6.436 -3.142 2.168 1.00 0.00 C ATOM 416 O ASN A 29 5.900 -4.243 2.048 1.00 0.00 O ATOM 417 CB ASN A 29 7.574 -1.861 0.344 1.00 0.00 C ATOM 418 CG ASN A 29 7.354 -1.484 -1.108 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.493 -2.048 -1.784 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.134 -0.527 -1.595 1.00 0.00 N ATOM 0 H ASN A 29 6.320 0.011 1.367 1.00 0.00 H new ATOM 0 HA ASN A 29 5.494 -2.399 0.397 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.153 -1.080 0.836 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.165 -2.775 0.394 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.033 -0.231 -2.566 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.835 -0.087 -0.998 1.00 0.00 H new ATOM 427 N GLN A 30 7.190 -2.812 3.211 1.00 0.00 N ATOM 428 CA GLN A 30 7.437 -3.750 4.300 1.00 0.00 C ATOM 429 C GLN A 30 6.172 -3.976 5.121 1.00 0.00 C ATOM 430 O GLN A 30 5.818 -5.114 5.435 1.00 0.00 O ATOM 431 CB GLN A 30 8.558 -3.231 5.203 1.00 0.00 C ATOM 432 CG GLN A 30 8.894 -4.166 6.354 1.00 0.00 C ATOM 433 CD GLN A 30 10.199 -3.806 7.036 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.464 -2.636 7.317 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.022 -4.811 7.308 1.00 0.00 N ATOM 0 H GLN A 30 7.640 -1.904 3.325 1.00 0.00 H new ATOM 0 HA GLN A 30 7.741 -4.702 3.864 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.453 -3.072 4.602 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.268 -2.261 5.607 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.087 -4.140 7.086 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.953 -5.189 5.981 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.762 -5.765 7.058 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.914 -4.629 7.768 1.00 0.00 H new ATOM 444 N HIS A 31 5.493 -2.887 5.466 1.00 0.00 N ATOM 445 CA HIS A 31 4.266 -2.967 6.251 1.00 0.00 C ATOM 446 C HIS A 31 3.347 -4.059 5.712 1.00 0.00 C ATOM 447 O HIS A 31 2.474 -4.558 6.423 1.00 0.00 O ATOM 448 CB HIS A 31 3.540 -1.622 6.241 1.00 0.00 C ATOM 449 CG HIS A 31 2.115 -1.707 6.692 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.739 -1.627 8.016 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.970 -1.864 5.986 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.425 -1.733 8.106 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.065 -1.877 6.888 1.00 0.00 N ATOM 0 H HIS A 31 5.771 -1.939 5.214 1.00 0.00 H new ATOM 0 HA HIS A 31 4.536 -3.217 7.277 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.075 -0.925 6.885 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.569 -1.210 5.232 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.376 -1.505 8.803 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.887 -1.961 4.914 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.150 -1.706 9.020 1.00 0.00 H new ATOM 461 N LYS A 32 3.548 -4.425 4.450 1.00 0.00 N ATOM 462 CA LYS A 32 2.738 -5.458 3.815 1.00 0.00 C ATOM 463 C LYS A 32 3.314 -6.844 4.085 1.00 0.00 C ATOM 464 O LYS A 32 3.006 -7.803 3.378 1.00 0.00 O ATOM 465 CB LYS A 32 2.656 -5.214 2.306 1.00 0.00 C ATOM 466 CG LYS A 32 1.932 -3.931 1.936 1.00 0.00 C ATOM 467 CD LYS A 32 1.853 -3.750 0.429 1.00 0.00 C ATOM 468 CE LYS A 32 1.102 -2.481 0.059 1.00 0.00 C ATOM 469 NZ LYS A 32 1.331 -2.095 -1.361 1.00 0.00 N ATOM 0 H LYS A 32 4.265 -4.021 3.847 1.00 0.00 H new ATOM 0 HA LYS A 32 1.736 -5.411 4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.665 -5.183 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.147 -6.056 1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.926 -3.946 2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.449 -3.080 2.379 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.860 -3.713 0.013 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.355 -4.611 -0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.035 -2.628 0.228 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.419 -1.668 0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.802 -1.225 -1.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.346 -1.930 -1.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.005 -2.860 -1.986 1.00 0.00 H new ATOM 483 N ARG A 33 4.150 -6.942 5.114 1.00 0.00 N ATOM 484 CA ARG A 33 4.768 -8.211 5.478 1.00 0.00 C ATOM 485 C ARG A 33 3.925 -8.950 6.513 1.00 0.00 C ATOM 486 O ARG A 33 3.857 -10.179 6.512 1.00 0.00 O ATOM 487 CB ARG A 33 6.177 -7.978 6.025 1.00 0.00 C ATOM 488 CG ARG A 33 6.198 -7.302 7.386 1.00 0.00 C ATOM 489 CD ARG A 33 7.609 -7.223 7.947 1.00 0.00 C ATOM 490 NE ARG A 33 8.112 -8.533 8.352 1.00 0.00 N ATOM 491 CZ ARG A 33 9.382 -8.770 8.659 1.00 0.00 C ATOM 492 NH1 ARG A 33 10.274 -7.791 8.608 1.00 0.00 N ATOM 493 NH2 ARG A 33 9.763 -9.990 9.018 1.00 0.00 N ATOM 0 H ARG A 33 4.415 -6.158 5.710 1.00 0.00 H new ATOM 0 HA ARG A 33 4.831 -8.826 4.580 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.693 -8.936 6.096 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.736 -7.367 5.317 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.782 -6.298 7.301 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.561 -7.854 8.077 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.274 -6.796 7.196 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.621 -6.549 8.804 1.00 0.00 H new ATOM 0 HE ARG A 33 7.451 -9.309 8.402 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.986 -6.852 8.332 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.249 -7.976 8.844 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.080 -10.746 9.058 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.739 -10.171 9.254 1.00 0.00 H new ATOM 507 N VAL A 34 3.283 -8.191 7.397 1.00 0.00 N ATOM 508 CA VAL A 34 2.444 -8.773 8.437 1.00 0.00 C ATOM 509 C VAL A 34 1.018 -8.983 7.940 1.00 0.00 C ATOM 510 O VAL A 34 0.320 -9.892 8.390 1.00 0.00 O ATOM 511 CB VAL A 34 2.411 -7.884 9.694 1.00 0.00 C ATOM 512 CG1 VAL A 34 3.808 -7.734 10.279 1.00 0.00 C ATOM 513 CG2 VAL A 34 1.811 -6.524 9.369 1.00 0.00 C ATOM 0 H VAL A 34 3.329 -7.172 7.413 1.00 0.00 H new ATOM 0 HA VAL A 34 2.882 -9.737 8.694 1.00 0.00 H new ATOM 0 HB VAL A 34 1.780 -8.365 10.441 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.765 -7.103 11.166 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.196 -8.716 10.551 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.465 -7.276 9.539 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.795 -5.909 10.269 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.414 -6.034 8.605 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.793 -6.654 9.001 1.00 0.00 H new ATOM 523 N HIS A 35 0.592 -8.137 7.007 1.00 0.00 N ATOM 524 CA HIS A 35 -0.751 -8.231 6.446 1.00 0.00 C ATOM 525 C HIS A 35 -0.905 -9.499 5.613 1.00 0.00 C ATOM 526 O HIS A 35 -1.935 -10.172 5.670 1.00 0.00 O ATOM 527 CB HIS A 35 -1.055 -7.003 5.588 1.00 0.00 C ATOM 528 CG HIS A 35 -1.649 -5.865 6.360 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.553 -6.042 7.386 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.463 -4.528 6.251 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.898 -4.864 7.874 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.250 -3.929 7.203 1.00 0.00 N ATOM 0 H HIS A 35 1.157 -7.379 6.624 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.461 -8.272 7.272 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.135 -6.666 5.111 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.741 -7.288 4.791 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.901 -6.942 7.717 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.816 -4.027 5.546 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.592 -4.694 8.684 1.00 0.00 H new ATOM 540 N THR A 36 0.126 -9.821 4.837 1.00 0.00 N ATOM 541 CA THR A 36 0.105 -11.007 3.991 1.00 0.00 C ATOM 542 C THR A 36 0.484 -12.254 4.782 1.00 0.00 C ATOM 543 O THR A 36 1.562 -12.324 5.370 1.00 0.00 O ATOM 544 CB THR A 36 1.065 -10.860 2.795 1.00 0.00 C ATOM 545 OG1 THR A 36 0.674 -9.744 1.987 1.00 0.00 O ATOM 546 CG2 THR A 36 1.073 -12.125 1.950 1.00 0.00 C ATOM 0 H THR A 36 0.986 -9.276 4.778 1.00 0.00 H new ATOM 0 HA THR A 36 -0.914 -11.112 3.619 1.00 0.00 H new ATOM 0 HB THR A 36 2.070 -10.693 3.182 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.290 -9.656 1.230 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.758 -11.998 1.111 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.398 -12.968 2.560 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.069 -12.317 1.572 1.00 0.00 H new ATOM 554 N GLY A 37 -0.411 -13.238 4.791 1.00 0.00 N ATOM 555 CA GLY A 37 -0.151 -14.470 5.512 1.00 0.00 C ATOM 556 C GLY A 37 -1.386 -15.004 6.210 1.00 0.00 C ATOM 557 O GLY A 37 -1.533 -14.857 7.423 1.00 0.00 O ATOM 0 H GLY A 37 -1.311 -13.203 4.312 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.224 -15.222 4.817 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.633 -14.298 6.249 1.00 0.00 H new ATOM 561 N GLU A 38 -2.276 -15.625 5.442 1.00 0.00 N ATOM 562 CA GLU A 38 -3.505 -16.181 5.995 1.00 0.00 C ATOM 563 C GLU A 38 -4.158 -17.146 5.010 1.00 0.00 C ATOM 564 O GLU A 38 -3.878 -17.109 3.812 1.00 0.00 O ATOM 565 CB GLU A 38 -4.483 -15.059 6.351 1.00 0.00 C ATOM 566 CG GLU A 38 -5.404 -15.399 7.511 1.00 0.00 C ATOM 567 CD GLU A 38 -4.710 -15.302 8.855 1.00 0.00 C ATOM 568 OE1 GLU A 38 -3.568 -15.796 8.970 1.00 0.00 O ATOM 569 OE2 GLU A 38 -5.306 -14.731 9.792 1.00 0.00 O ATOM 0 H GLU A 38 -2.169 -15.755 4.436 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.249 -16.732 6.900 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.918 -14.161 6.598 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.088 -14.824 5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.261 -14.725 7.499 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.791 -16.409 7.378 1.00 0.00 H new ATOM 576 N ARG A 39 -5.028 -18.008 5.524 1.00 0.00 N ATOM 577 CA ARG A 39 -5.719 -18.985 4.690 1.00 0.00 C ATOM 578 C ARG A 39 -6.194 -18.348 3.387 1.00 0.00 C ATOM 579 O ARG A 39 -6.760 -17.255 3.389 1.00 0.00 O ATOM 580 CB ARG A 39 -6.911 -19.578 5.444 1.00 0.00 C ATOM 581 CG ARG A 39 -7.671 -20.629 4.652 1.00 0.00 C ATOM 582 CD ARG A 39 -9.142 -20.660 5.034 1.00 0.00 C ATOM 583 NE ARG A 39 -9.344 -21.146 6.396 1.00 0.00 N ATOM 584 CZ ARG A 39 -10.446 -20.921 7.102 1.00 0.00 C ATOM 585 NH1 ARG A 39 -11.442 -20.220 6.576 1.00 0.00 N ATOM 586 NH2 ARG A 39 -10.555 -21.397 8.336 1.00 0.00 N ATOM 0 H ARG A 39 -5.272 -18.050 6.514 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.016 -19.783 4.450 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -6.557 -20.022 6.374 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.595 -18.774 5.715 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.575 -20.422 3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.228 -21.609 4.828 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.562 -19.658 4.941 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.684 -21.299 4.337 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.597 -21.689 6.829 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.362 -19.853 5.628 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.288 -20.048 7.120 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.792 -21.937 8.744 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.402 -21.223 8.877 1.00 0.00 H new ATOM 600 N SER A 40 -5.958 -19.039 2.277 1.00 0.00 N ATOM 601 CA SER A 40 -6.358 -18.540 0.966 1.00 0.00 C ATOM 602 C SER A 40 -7.278 -19.533 0.263 1.00 0.00 C ATOM 603 O SER A 40 -7.051 -20.742 0.304 1.00 0.00 O ATOM 604 CB SER A 40 -5.124 -18.270 0.102 1.00 0.00 C ATOM 605 OG SER A 40 -4.314 -19.428 -0.005 1.00 0.00 O ATOM 0 H SER A 40 -5.492 -19.946 2.259 1.00 0.00 H new ATOM 0 HA SER A 40 -6.903 -17.607 1.111 1.00 0.00 H new ATOM 0 HB2 SER A 40 -5.435 -17.947 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 40 -4.544 -17.455 0.535 1.00 0.00 H new ATOM 0 HG SER A 40 -3.533 -19.231 -0.563 1.00 0.00 H new ATOM 611 N SER A 41 -8.318 -19.013 -0.381 1.00 0.00 N ATOM 612 CA SER A 41 -9.275 -19.854 -1.090 1.00 0.00 C ATOM 613 C SER A 41 -9.014 -19.826 -2.593 1.00 0.00 C ATOM 614 O SER A 41 -9.025 -18.765 -3.217 1.00 0.00 O ATOM 615 CB SER A 41 -10.705 -19.390 -0.801 1.00 0.00 C ATOM 616 OG SER A 41 -11.187 -19.950 0.408 1.00 0.00 O ATOM 0 H SER A 41 -8.519 -18.014 -0.426 1.00 0.00 H new ATOM 0 HA SER A 41 -9.153 -20.878 -0.737 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.732 -18.302 -0.738 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.358 -19.678 -1.625 1.00 0.00 H new ATOM 0 HG SER A 41 -12.101 -19.637 0.572 1.00 0.00 H new ATOM 622 N GLY A 42 -8.779 -21.001 -3.169 1.00 0.00 N ATOM 623 CA GLY A 42 -8.518 -21.090 -4.593 1.00 0.00 C ATOM 624 C GLY A 42 -9.775 -21.358 -5.398 1.00 0.00 C ATOM 625 O GLY A 42 -10.752 -21.913 -4.895 1.00 0.00 O ATOM 0 H GLY A 42 -8.765 -21.893 -2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.063 -20.160 -4.935 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.796 -21.885 -4.778 1.00 0.00 H new ATOM 629 N PRO A 43 -9.760 -20.957 -6.677 1.00 0.00 N ATOM 630 CA PRO A 43 -10.900 -21.145 -7.579 1.00 0.00 C ATOM 631 C PRO A 43 -11.119 -22.611 -7.939 1.00 0.00 C ATOM 632 O PRO A 43 -10.360 -23.483 -7.517 1.00 0.00 O ATOM 633 CB PRO A 43 -10.506 -20.343 -8.822 1.00 0.00 C ATOM 634 CG PRO A 43 -9.017 -20.311 -8.795 1.00 0.00 C ATOM 635 CD PRO A 43 -8.629 -20.289 -7.343 1.00 0.00 C ATOM 0 HA PRO A 43 -11.836 -20.821 -7.125 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.875 -20.816 -9.732 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.924 -19.337 -8.793 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.599 -21.183 -9.297 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.636 -19.431 -9.314 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.692 -20.818 -7.170 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.493 -19.271 -6.979 1.00 0.00 H new ATOM 643 N SER A 44 -12.161 -22.874 -8.721 1.00 0.00 N ATOM 644 CA SER A 44 -12.481 -24.235 -9.135 1.00 0.00 C ATOM 645 C SER A 44 -11.614 -24.663 -10.316 1.00 0.00 C ATOM 646 O SER A 44 -12.016 -24.537 -11.472 1.00 0.00 O ATOM 647 CB SER A 44 -13.961 -24.342 -9.509 1.00 0.00 C ATOM 648 OG SER A 44 -14.786 -23.833 -8.476 1.00 0.00 O ATOM 0 H SER A 44 -12.798 -22.163 -9.080 1.00 0.00 H new ATOM 0 HA SER A 44 -12.276 -24.901 -8.297 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.147 -23.792 -10.431 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.216 -25.384 -9.702 1.00 0.00 H new ATOM 0 HG SER A 44 -15.727 -23.911 -8.740 1.00 0.00 H new ATOM 654 N SER A 45 -10.423 -25.168 -10.014 1.00 0.00 N ATOM 655 CA SER A 45 -9.496 -25.611 -11.050 1.00 0.00 C ATOM 656 C SER A 45 -8.756 -26.872 -10.614 1.00 0.00 C ATOM 657 O SER A 45 -8.785 -27.249 -9.443 1.00 0.00 O ATOM 658 CB SER A 45 -8.492 -24.503 -11.373 1.00 0.00 C ATOM 659 OG SER A 45 -7.792 -24.094 -10.210 1.00 0.00 O ATOM 0 H SER A 45 -10.077 -25.281 -9.061 1.00 0.00 H new ATOM 0 HA SER A 45 -10.073 -25.841 -11.945 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.784 -24.857 -12.122 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.014 -23.650 -11.806 1.00 0.00 H new ATOM 0 HG SER A 45 -7.155 -23.386 -10.443 1.00 0.00 H new ATOM 665 N GLY A 46 -8.093 -27.521 -11.566 1.00 0.00 N ATOM 666 CA GLY A 46 -7.355 -28.733 -11.262 1.00 0.00 C ATOM 667 C GLY A 46 -6.481 -28.587 -10.032 1.00 0.00 C ATOM 668 O GLY A 46 -6.890 -29.012 -8.953 1.00 0.00 O ATOM 0 H GLY A 46 -8.054 -27.229 -12.543 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.057 -29.553 -11.110 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.733 -29.000 -12.116 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.953 -1.965 6.649 1.00 0.00 ZN