USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=17 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 23 HIS : no HD1:sc= -3.27! K(o=-3.4!,f=-1.6) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.0794 K(o=-3.4,f=-1.6) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0313 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00195 USER MOD Single : A 5 SER OG : rot 26:sc= 0.398 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= -0.759 (180deg=-2.04!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= -1.06 (180deg=-1.1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HE2:sc= -1.05 K(o=-1.1,f=-0.54) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-3e-05) 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 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0804 USER MOD Single : A 45 SER OG : rot 47:sc= 0.372 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.134 -29.816 16.296 1.00 0.00 N ATOM 2 CA GLY A 1 -8.082 -28.819 16.373 1.00 0.00 C ATOM 3 C GLY A 1 -8.614 -27.439 16.704 1.00 0.00 C ATOM 4 O GLY A 1 -9.641 -27.305 17.369 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.852 -30.660 16.834 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.011 -29.427 16.697 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.294 -30.076 15.302 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.358 -29.117 17.131 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.551 -28.782 15.422 1.00 0.00 H new ATOM 8 N SER A 2 -7.912 -26.409 16.241 1.00 0.00 N ATOM 9 CA SER A 2 -8.317 -25.032 16.497 1.00 0.00 C ATOM 10 C SER A 2 -8.275 -24.207 15.214 1.00 0.00 C ATOM 11 O SER A 2 -7.600 -24.570 14.251 1.00 0.00 O ATOM 12 CB SER A 2 -7.409 -24.399 17.553 1.00 0.00 C ATOM 13 OG SER A 2 -8.104 -23.417 18.301 1.00 0.00 O ATOM 0 H SER A 2 -7.061 -26.502 15.687 1.00 0.00 H new ATOM 0 HA SER A 2 -9.342 -25.043 16.869 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.032 -25.172 18.223 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.543 -23.947 17.069 1.00 0.00 H new ATOM 0 HG SER A 2 -7.502 -23.029 18.970 1.00 0.00 H new ATOM 19 N SER A 3 -9.002 -23.094 15.210 1.00 0.00 N ATOM 20 CA SER A 3 -9.053 -22.218 14.045 1.00 0.00 C ATOM 21 C SER A 3 -9.140 -20.755 14.470 1.00 0.00 C ATOM 22 O SER A 3 -9.348 -20.448 15.643 1.00 0.00 O ATOM 23 CB SER A 3 -10.250 -22.577 13.162 1.00 0.00 C ATOM 24 OG SER A 3 -10.121 -22.005 11.872 1.00 0.00 O ATOM 0 H SER A 3 -9.564 -22.778 16.000 1.00 0.00 H new ATOM 0 HA SER A 3 -8.135 -22.359 13.474 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.331 -23.661 13.076 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.170 -22.225 13.629 1.00 0.00 H new ATOM 0 HG SER A 3 -10.897 -22.250 11.326 1.00 0.00 H new ATOM 30 N GLY A 4 -8.980 -19.855 13.504 1.00 0.00 N ATOM 31 CA GLY A 4 -9.044 -18.435 13.796 1.00 0.00 C ATOM 32 C GLY A 4 -10.027 -17.703 12.904 1.00 0.00 C ATOM 33 O GLY A 4 -10.430 -18.217 11.860 1.00 0.00 O ATOM 0 H GLY A 4 -8.807 -20.084 12.525 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.330 -18.294 14.838 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.053 -17.997 13.675 1.00 0.00 H new ATOM 37 N SER A 5 -10.415 -16.500 13.315 1.00 0.00 N ATOM 38 CA SER A 5 -11.361 -15.698 12.548 1.00 0.00 C ATOM 39 C SER A 5 -10.724 -14.386 12.100 1.00 0.00 C ATOM 40 O SER A 5 -10.324 -13.564 12.924 1.00 0.00 O ATOM 41 CB SER A 5 -12.612 -15.412 13.381 1.00 0.00 C ATOM 42 OG SER A 5 -12.284 -14.721 14.574 1.00 0.00 O ATOM 0 H SER A 5 -10.089 -16.059 14.175 1.00 0.00 H new ATOM 0 HA SER A 5 -11.645 -16.265 11.661 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.315 -14.819 12.795 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.112 -16.349 13.626 1.00 0.00 H new ATOM 0 HG SER A 5 -11.454 -14.217 14.443 1.00 0.00 H new ATOM 48 N SER A 6 -10.633 -14.198 10.787 1.00 0.00 N ATOM 49 CA SER A 6 -10.041 -12.989 10.228 1.00 0.00 C ATOM 50 C SER A 6 -10.986 -11.801 10.380 1.00 0.00 C ATOM 51 O SER A 6 -10.623 -10.774 10.954 1.00 0.00 O ATOM 52 CB SER A 6 -9.700 -13.198 8.751 1.00 0.00 C ATOM 53 OG SER A 6 -8.714 -14.203 8.592 1.00 0.00 O ATOM 0 H SER A 6 -10.962 -14.867 10.091 1.00 0.00 H new ATOM 0 HA SER A 6 -9.125 -12.775 10.778 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.600 -13.477 8.203 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.342 -12.262 8.321 1.00 0.00 H new ATOM 0 HG SER A 6 -8.515 -14.318 7.639 1.00 0.00 H new ATOM 59 N GLY A 7 -12.201 -11.949 9.861 1.00 0.00 N ATOM 60 CA GLY A 7 -13.180 -10.881 9.949 1.00 0.00 C ATOM 61 C GLY A 7 -13.833 -10.582 8.614 1.00 0.00 C ATOM 62 O GLY A 7 -13.677 -11.338 7.656 1.00 0.00 O ATOM 0 H GLY A 7 -12.525 -12.789 9.381 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.948 -11.155 10.672 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.696 -9.979 10.324 1.00 0.00 H new ATOM 66 N SER A 8 -14.567 -9.476 8.551 1.00 0.00 N ATOM 67 CA SER A 8 -15.251 -9.081 7.325 1.00 0.00 C ATOM 68 C SER A 8 -14.869 -7.659 6.924 1.00 0.00 C ATOM 69 O SER A 8 -14.314 -6.905 7.722 1.00 0.00 O ATOM 70 CB SER A 8 -16.767 -9.182 7.506 1.00 0.00 C ATOM 71 OG SER A 8 -17.168 -10.527 7.704 1.00 0.00 O ATOM 0 H SER A 8 -14.703 -8.837 9.335 1.00 0.00 H new ATOM 0 HA SER A 8 -14.941 -9.760 6.531 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.076 -8.578 8.359 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.269 -8.775 6.628 1.00 0.00 H new ATOM 0 HG SER A 8 -18.141 -10.565 7.819 1.00 0.00 H new ATOM 77 N GLY A 9 -15.171 -7.301 5.680 1.00 0.00 N ATOM 78 CA GLY A 9 -14.853 -5.971 5.193 1.00 0.00 C ATOM 79 C GLY A 9 -14.772 -5.912 3.680 1.00 0.00 C ATOM 80 O GLY A 9 -15.199 -6.839 2.993 1.00 0.00 O ATOM 0 H GLY A 9 -15.630 -7.908 5.001 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.611 -5.269 5.541 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.902 -5.650 5.618 1.00 0.00 H new ATOM 84 N GLU A 10 -14.224 -4.817 3.161 1.00 0.00 N ATOM 85 CA GLU A 10 -14.092 -4.641 1.719 1.00 0.00 C ATOM 86 C GLU A 10 -12.626 -4.689 1.298 1.00 0.00 C ATOM 87 O GLU A 10 -12.239 -5.490 0.446 1.00 0.00 O ATOM 88 CB GLU A 10 -14.715 -3.311 1.287 1.00 0.00 C ATOM 89 CG GLU A 10 -14.829 -3.154 -0.220 1.00 0.00 C ATOM 90 CD GLU A 10 -16.037 -3.870 -0.791 1.00 0.00 C ATOM 91 OE1 GLU A 10 -17.085 -3.901 -0.113 1.00 0.00 O ATOM 92 OE2 GLU A 10 -15.935 -4.398 -1.919 1.00 0.00 O ATOM 0 H GLU A 10 -13.865 -4.040 3.716 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.620 -5.458 1.228 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.707 -3.224 1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.116 -2.492 1.685 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.889 -2.094 -0.468 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.926 -3.541 -0.691 1.00 0.00 H new ATOM 99 N LYS A 11 -11.815 -3.826 1.899 1.00 0.00 N ATOM 100 CA LYS A 11 -10.391 -3.769 1.588 1.00 0.00 C ATOM 101 C LYS A 11 -10.168 -3.636 0.085 1.00 0.00 C ATOM 102 O LYS A 11 -9.459 -4.430 -0.534 1.00 0.00 O ATOM 103 CB LYS A 11 -9.684 -5.021 2.111 1.00 0.00 C ATOM 104 CG LYS A 11 -8.169 -4.947 2.020 1.00 0.00 C ATOM 105 CD LYS A 11 -7.506 -6.003 2.888 1.00 0.00 C ATOM 106 CE LYS A 11 -7.335 -7.315 2.136 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.646 -7.907 1.750 1.00 0.00 N ATOM 0 H LYS A 11 -12.119 -3.156 2.605 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.971 -2.891 2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.970 -5.182 3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.032 -5.887 1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.859 -5.080 0.983 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.833 -3.957 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.532 -5.643 3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.107 -6.170 3.782 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.735 -7.146 1.242 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.786 -8.022 2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.547 -8.938 1.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.353 -7.694 2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.955 -7.504 0.843 1.00 0.00 H new ATOM 121 N PRO A 12 -10.784 -2.609 -0.517 1.00 0.00 N ATOM 122 CA PRO A 12 -10.665 -2.347 -1.954 1.00 0.00 C ATOM 123 C PRO A 12 -9.272 -1.865 -2.343 1.00 0.00 C ATOM 124 O PRO A 12 -8.700 -2.321 -3.333 1.00 0.00 O ATOM 125 CB PRO A 12 -11.700 -1.245 -2.201 1.00 0.00 C ATOM 126 CG PRO A 12 -11.844 -0.560 -0.886 1.00 0.00 C ATOM 127 CD PRO A 12 -11.645 -1.623 0.159 1.00 0.00 C ATOM 0 HA PRO A 12 -10.830 -3.247 -2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.365 -0.553 -2.973 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.650 -1.662 -2.537 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.107 0.236 -0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.827 -0.099 -0.792 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.170 -1.222 1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.592 -2.063 0.470 1.00 0.00 H new ATOM 135 N TYR A 13 -8.730 -0.942 -1.556 1.00 0.00 N ATOM 136 CA TYR A 13 -7.403 -0.397 -1.819 1.00 0.00 C ATOM 137 C TYR A 13 -6.393 -0.904 -0.794 1.00 0.00 C ATOM 138 O TYR A 13 -6.689 -0.989 0.398 1.00 0.00 O ATOM 139 CB TYR A 13 -7.443 1.132 -1.800 1.00 0.00 C ATOM 140 CG TYR A 13 -8.665 1.714 -2.475 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.662 1.998 -3.835 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.821 1.981 -1.752 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.775 2.530 -4.456 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.939 2.512 -2.365 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.911 2.785 -3.717 1.00 0.00 C ATOM 146 OH TYR A 13 -12.023 3.316 -4.331 1.00 0.00 O ATOM 0 H TYR A 13 -9.189 -0.556 -0.731 1.00 0.00 H new ATOM 0 HA TYR A 13 -7.090 -0.733 -2.808 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.411 1.475 -0.766 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.549 1.517 -2.291 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.774 1.799 -4.417 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.846 1.770 -0.693 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.756 2.745 -5.514 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.830 2.712 -1.789 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.737 3.434 -3.670 1.00 0.00 H new ATOM 156 N LYS A 14 -5.197 -1.239 -1.267 1.00 0.00 N ATOM 157 CA LYS A 14 -4.140 -1.735 -0.394 1.00 0.00 C ATOM 158 C LYS A 14 -2.767 -1.322 -0.913 1.00 0.00 C ATOM 159 O LYS A 14 -2.440 -1.545 -2.079 1.00 0.00 O ATOM 160 CB LYS A 14 -4.218 -3.259 -0.281 1.00 0.00 C ATOM 161 CG LYS A 14 -3.415 -3.825 0.878 1.00 0.00 C ATOM 162 CD LYS A 14 -2.946 -5.241 0.592 1.00 0.00 C ATOM 163 CE LYS A 14 -2.001 -5.744 1.673 1.00 0.00 C ATOM 164 NZ LYS A 14 -0.725 -4.978 1.695 1.00 0.00 N ATOM 0 H LYS A 14 -4.936 -1.176 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.282 -1.296 0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.261 -3.554 -0.167 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.861 -3.703 -1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.552 -3.187 1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.024 -3.818 1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.808 -5.904 0.524 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.443 -5.271 -0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.488 -5.667 2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.788 -6.800 1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.089 -5.384 2.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.273 -5.030 0.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.921 -3.984 1.930 1.00 0.00 H new ATOM 178 N CYS A 15 -1.965 -0.722 -0.040 1.00 0.00 N ATOM 179 CA CYS A 15 -0.626 -0.279 -0.410 1.00 0.00 C ATOM 180 C CYS A 15 0.300 -1.471 -0.627 1.00 0.00 C ATOM 181 O CYS A 15 0.079 -2.551 -0.078 1.00 0.00 O ATOM 182 CB CYS A 15 -0.052 0.636 0.674 1.00 0.00 C ATOM 183 SG CYS A 15 1.638 1.225 0.331 1.00 0.00 S ATOM 0 H CYS A 15 -2.219 -0.531 0.929 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.699 0.277 -1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.709 1.498 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.053 0.101 1.624 1.00 0.00 H new ATOM 188 N SER A 16 1.339 -1.268 -1.432 1.00 0.00 N ATOM 189 CA SER A 16 2.298 -2.327 -1.725 1.00 0.00 C ATOM 190 C SER A 16 3.672 -1.989 -1.155 1.00 0.00 C ATOM 191 O SER A 16 4.416 -2.875 -0.736 1.00 0.00 O ATOM 192 CB SER A 16 2.400 -2.547 -3.235 1.00 0.00 C ATOM 193 OG SER A 16 1.255 -3.219 -3.732 1.00 0.00 O ATOM 0 H SER A 16 1.538 -0.380 -1.893 1.00 0.00 H new ATOM 0 HA SER A 16 1.944 -3.244 -1.254 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.509 -1.587 -3.739 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.294 -3.129 -3.461 1.00 0.00 H new ATOM 0 HG SER A 16 1.344 -3.346 -4.700 1.00 0.00 H new ATOM 199 N GLU A 17 4.000 -0.700 -1.142 1.00 0.00 N ATOM 200 CA GLU A 17 5.284 -0.245 -0.624 1.00 0.00 C ATOM 201 C GLU A 17 5.548 -0.824 0.763 1.00 0.00 C ATOM 202 O GLU A 17 6.585 -1.442 1.004 1.00 0.00 O ATOM 203 CB GLU A 17 5.323 1.283 -0.566 1.00 0.00 C ATOM 204 CG GLU A 17 5.406 1.942 -1.933 1.00 0.00 C ATOM 205 CD GLU A 17 6.617 1.491 -2.726 1.00 0.00 C ATOM 206 OE1 GLU A 17 7.689 2.114 -2.576 1.00 0.00 O ATOM 207 OE2 GLU A 17 6.493 0.516 -3.496 1.00 0.00 O ATOM 0 H GLU A 17 3.394 0.046 -1.484 1.00 0.00 H new ATOM 0 HA GLU A 17 6.064 -0.596 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.431 1.642 -0.053 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.181 1.594 0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.502 1.714 -2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.440 3.024 -1.809 1.00 0.00 H new ATOM 214 N CYS A 18 4.601 -0.619 1.673 1.00 0.00 N ATOM 215 CA CYS A 18 4.729 -1.118 3.037 1.00 0.00 C ATOM 216 C CYS A 18 3.795 -2.302 3.272 1.00 0.00 C ATOM 217 O CYS A 18 4.185 -3.303 3.872 1.00 0.00 O ATOM 218 CB CYS A 18 4.423 -0.005 4.041 1.00 0.00 C ATOM 219 SG CYS A 18 2.764 0.724 3.859 1.00 0.00 S ATOM 0 H CYS A 18 3.736 -0.110 1.490 1.00 0.00 H new ATOM 0 HA CYS A 18 5.756 -1.454 3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.525 -0.403 5.051 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.168 0.783 3.932 1.00 0.00 H new ATOM 224 N GLY A 19 2.560 -2.178 2.796 1.00 0.00 N ATOM 225 CA GLY A 19 1.590 -3.244 2.964 1.00 0.00 C ATOM 226 C GLY A 19 0.436 -2.842 3.861 1.00 0.00 C ATOM 227 O GLY A 19 -0.054 -3.646 4.653 1.00 0.00 O ATOM 0 H GLY A 19 2.214 -1.358 2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.203 -3.536 1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.086 -4.119 3.385 1.00 0.00 H new ATOM 231 N LYS A 20 0.002 -1.592 3.738 1.00 0.00 N ATOM 232 CA LYS A 20 -1.102 -1.083 4.544 1.00 0.00 C ATOM 233 C LYS A 20 -2.424 -1.201 3.792 1.00 0.00 C ATOM 234 O LYS A 20 -2.466 -1.689 2.664 1.00 0.00 O ATOM 235 CB LYS A 20 -0.849 0.377 4.927 1.00 0.00 C ATOM 236 CG LYS A 20 -0.036 0.540 6.199 1.00 0.00 C ATOM 237 CD LYS A 20 -0.179 1.939 6.777 1.00 0.00 C ATOM 238 CE LYS A 20 0.753 2.151 7.960 1.00 0.00 C ATOM 239 NZ LYS A 20 2.145 2.451 7.524 1.00 0.00 N ATOM 0 H LYS A 20 0.398 -0.913 3.088 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.165 -1.685 5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.330 0.874 4.108 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.807 0.883 5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.361 -0.194 6.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.014 0.338 5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.038 2.677 6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.210 2.100 7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.380 2.971 8.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.753 1.259 8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.748 2.589 8.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.511 1.658 6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.149 3.317 6.947 1.00 0.00 H new ATOM 253 N ALA A 21 -3.502 -0.750 4.426 1.00 0.00 N ATOM 254 CA ALA A 21 -4.824 -0.802 3.816 1.00 0.00 C ATOM 255 C ALA A 21 -5.689 0.367 4.278 1.00 0.00 C ATOM 256 O ALA A 21 -5.611 0.791 5.431 1.00 0.00 O ATOM 257 CB ALA A 21 -5.503 -2.124 4.140 1.00 0.00 C ATOM 0 H ALA A 21 -3.485 -0.345 5.362 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.702 -0.724 2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.490 -2.149 3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.901 -2.947 3.754 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.606 -2.225 5.220 1.00 0.00 H new ATOM 263 N PHE A 22 -6.511 0.883 3.371 1.00 0.00 N ATOM 264 CA PHE A 22 -7.389 2.004 3.686 1.00 0.00 C ATOM 265 C PHE A 22 -8.777 1.792 3.087 1.00 0.00 C ATOM 266 O PHE A 22 -8.919 1.568 1.885 1.00 0.00 O ATOM 267 CB PHE A 22 -6.790 3.311 3.163 1.00 0.00 C ATOM 268 CG PHE A 22 -5.426 3.609 3.716 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.282 4.191 4.965 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.287 3.306 2.988 1.00 0.00 C ATOM 271 CE1 PHE A 22 -4.028 4.466 5.476 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.030 3.578 3.494 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.900 4.159 4.740 1.00 0.00 C ATOM 0 H PHE A 22 -6.588 0.543 2.412 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.485 2.065 4.770 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.730 3.264 2.076 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.461 4.133 3.410 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.160 4.432 5.546 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.382 2.852 2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.930 4.921 6.451 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.150 3.336 2.916 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.919 4.373 5.138 1.00 0.00 H new ATOM 283 N HIS A 23 -9.798 1.865 3.936 1.00 0.00 N ATOM 284 CA HIS A 23 -11.175 1.682 3.492 1.00 0.00 C ATOM 285 C HIS A 23 -11.522 2.664 2.377 1.00 0.00 C ATOM 286 O HIS A 23 -12.437 2.425 1.589 1.00 0.00 O ATOM 287 CB HIS A 23 -12.140 1.863 4.664 1.00 0.00 C ATOM 288 CG HIS A 23 -11.646 2.822 5.703 1.00 0.00 C ATOM 289 ND1 HIS A 23 -11.783 2.601 7.057 1.00 0.00 N ATOM 290 CD2 HIS A 23 -11.012 4.012 5.580 1.00 0.00 C ATOM 291 CE1 HIS A 23 -11.256 3.614 7.722 1.00 0.00 C ATOM 292 NE2 HIS A 23 -10.781 4.483 6.849 1.00 0.00 N ATOM 0 H HIS A 23 -9.697 2.049 4.934 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.273 0.668 3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.099 2.214 4.284 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.318 0.894 5.131 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.739 4.500 4.656 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -11.220 3.714 8.797 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -10.318 5.362 7.080 1.00 0.00 H new ATOM 300 N ARG A 24 -10.785 3.768 2.317 1.00 0.00 N ATOM 301 CA ARG A 24 -11.016 4.787 1.300 1.00 0.00 C ATOM 302 C ARG A 24 -9.729 5.101 0.543 1.00 0.00 C ATOM 303 O ARG A 24 -8.646 5.135 1.127 1.00 0.00 O ATOM 304 CB ARG A 24 -11.568 6.062 1.941 1.00 0.00 C ATOM 305 CG ARG A 24 -13.043 5.975 2.297 1.00 0.00 C ATOM 306 CD ARG A 24 -13.245 5.446 3.709 1.00 0.00 C ATOM 307 NE ARG A 24 -12.995 6.472 4.718 1.00 0.00 N ATOM 308 CZ ARG A 24 -13.908 7.352 5.114 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.125 7.331 4.588 1.00 0.00 N ATOM 310 NH2 ARG A 24 -13.605 8.254 6.038 1.00 0.00 N ATOM 0 H ARG A 24 -10.023 3.980 2.961 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.748 4.399 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.997 6.281 2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.417 6.897 1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.499 6.961 2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.552 5.323 1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.264 5.074 3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.578 4.601 3.878 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.068 6.515 5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.362 6.638 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.824 8.008 4.894 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.670 8.273 6.445 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.307 8.929 6.341 1.00 0.00 H new ATOM 324 N HIS A 25 -9.856 5.330 -0.760 1.00 0.00 N ATOM 325 CA HIS A 25 -8.703 5.642 -1.598 1.00 0.00 C ATOM 326 C HIS A 25 -7.986 6.890 -1.092 1.00 0.00 C ATOM 327 O HIS A 25 -6.788 6.859 -0.808 1.00 0.00 O ATOM 328 CB HIS A 25 -9.140 5.843 -3.049 1.00 0.00 C ATOM 329 CG HIS A 25 -7.995 5.971 -4.006 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.938 5.292 -5.205 1.00 0.00 N ATOM 331 CD2 HIS A 25 -6.861 6.706 -3.937 1.00 0.00 C ATOM 332 CE1 HIS A 25 -6.817 5.603 -5.831 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.145 6.459 -5.083 1.00 0.00 N ATOM 0 H HIS A 25 -10.745 5.305 -1.259 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.011 4.802 -1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.764 5.002 -3.352 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.758 6.738 -3.113 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -8.650 4.650 -5.554 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.573 7.364 -3.131 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.503 5.222 -6.792 1.00 0.00 H new ATOM 341 N THR A 26 -8.726 7.989 -0.981 1.00 0.00 N ATOM 342 CA THR A 26 -8.161 9.247 -0.512 1.00 0.00 C ATOM 343 C THR A 26 -7.081 9.008 0.536 1.00 0.00 C ATOM 344 O THR A 26 -5.947 9.466 0.390 1.00 0.00 O ATOM 345 CB THR A 26 -9.246 10.162 0.086 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.255 10.432 -0.895 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.643 11.471 0.573 1.00 0.00 C ATOM 0 H THR A 26 -9.719 8.032 -1.210 1.00 0.00 H new ATOM 0 HA THR A 26 -7.720 9.738 -1.380 1.00 0.00 H new ATOM 0 HB THR A 26 -9.694 9.648 0.936 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.942 11.013 -0.506 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.429 12.100 0.991 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.897 11.265 1.340 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.171 11.987 -0.263 1.00 0.00 H new ATOM 355 N HIS A 27 -7.438 8.286 1.594 1.00 0.00 N ATOM 356 CA HIS A 27 -6.497 7.985 2.667 1.00 0.00 C ATOM 357 C HIS A 27 -5.218 7.366 2.111 1.00 0.00 C ATOM 358 O HIS A 27 -4.113 7.771 2.472 1.00 0.00 O ATOM 359 CB HIS A 27 -7.136 7.037 3.683 1.00 0.00 C ATOM 360 CG HIS A 27 -8.108 7.711 4.602 1.00 0.00 C ATOM 361 ND1 HIS A 27 -9.046 7.022 5.341 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.281 9.019 4.902 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.756 7.878 6.054 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.312 9.096 5.807 1.00 0.00 N ATOM 0 H HIS A 27 -8.372 7.899 1.731 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.240 8.920 3.165 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.649 6.237 3.149 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.350 6.571 4.277 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.714 9.848 4.504 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.563 7.624 6.725 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.675 9.955 6.221 1.00 0.00 H new ATOM 372 N LEU A 28 -5.377 6.384 1.231 1.00 0.00 N ATOM 373 CA LEU A 28 -4.235 5.708 0.625 1.00 0.00 C ATOM 374 C LEU A 28 -3.339 6.703 -0.106 1.00 0.00 C ATOM 375 O LEU A 28 -2.167 6.864 0.234 1.00 0.00 O ATOM 376 CB LEU A 28 -4.713 4.627 -0.346 1.00 0.00 C ATOM 377 CG LEU A 28 -3.677 4.121 -1.351 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.818 3.031 -0.729 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.361 3.610 -2.610 1.00 0.00 C ATOM 0 H LEU A 28 -6.285 6.038 0.921 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.656 5.242 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.071 3.777 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.567 5.017 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.029 4.953 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.087 2.683 -1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.299 3.430 0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.451 2.198 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.609 3.254 -3.314 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.033 2.791 -2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.932 4.418 -3.067 1.00 0.00 H new ATOM 391 N ASN A 29 -3.899 7.369 -1.110 1.00 0.00 N ATOM 392 CA ASN A 29 -3.151 8.350 -1.888 1.00 0.00 C ATOM 393 C ASN A 29 -2.273 9.209 -0.982 1.00 0.00 C ATOM 394 O ASN A 29 -1.076 9.360 -1.224 1.00 0.00 O ATOM 395 CB ASN A 29 -4.109 9.241 -2.681 1.00 0.00 C ATOM 396 CG ASN A 29 -3.382 10.150 -3.654 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.631 9.685 -4.512 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.603 11.452 -3.524 1.00 0.00 N ATOM 0 H ASN A 29 -4.868 7.248 -1.404 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.507 7.811 -2.583 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.813 8.615 -3.229 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.694 9.847 -1.989 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.142 12.113 -4.150 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.234 11.792 -2.798 1.00 0.00 H new ATOM 405 N GLU A 30 -2.878 9.766 0.062 1.00 0.00 N ATOM 406 CA GLU A 30 -2.151 10.609 1.004 1.00 0.00 C ATOM 407 C GLU A 30 -0.971 9.855 1.610 1.00 0.00 C ATOM 408 O GLU A 30 0.175 10.298 1.520 1.00 0.00 O ATOM 409 CB GLU A 30 -3.085 11.094 2.115 1.00 0.00 C ATOM 410 CG GLU A 30 -2.660 12.415 2.734 1.00 0.00 C ATOM 411 CD GLU A 30 -3.297 12.656 4.089 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.493 12.332 4.248 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.600 13.168 4.990 1.00 0.00 O ATOM 0 H GLU A 30 -3.868 9.649 0.277 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.768 11.472 0.459 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.092 11.199 1.711 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.132 10.335 2.896 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.575 12.431 2.839 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.927 13.230 2.061 1.00 0.00 H new ATOM 420 N HIS A 31 -1.260 8.715 2.229 1.00 0.00 N ATOM 421 CA HIS A 31 -0.223 7.899 2.850 1.00 0.00 C ATOM 422 C HIS A 31 0.940 7.672 1.889 1.00 0.00 C ATOM 423 O HIS A 31 2.100 7.889 2.239 1.00 0.00 O ATOM 424 CB HIS A 31 -0.801 6.555 3.296 1.00 0.00 C ATOM 425 CG HIS A 31 0.216 5.457 3.361 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.050 5.267 4.443 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.530 4.487 2.471 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.834 4.229 4.214 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.538 3.737 3.025 1.00 0.00 N ATOM 0 H HIS A 31 -2.203 8.336 2.314 1.00 0.00 H new ATOM 0 HA HIS A 31 0.150 8.434 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.259 6.674 4.278 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.594 6.264 2.608 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.060 5.839 5.288 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.073 4.332 1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.589 3.847 4.885 1.00 0.00 H new ATOM 437 N ARG A 32 0.621 7.233 0.676 1.00 0.00 N ATOM 438 CA ARG A 32 1.638 6.974 -0.336 1.00 0.00 C ATOM 439 C ARG A 32 2.676 8.093 -0.361 1.00 0.00 C ATOM 440 O ARG A 32 3.838 7.868 -0.701 1.00 0.00 O ATOM 441 CB ARG A 32 0.993 6.832 -1.715 1.00 0.00 C ATOM 442 CG ARG A 32 0.051 5.644 -1.827 1.00 0.00 C ATOM 443 CD ARG A 32 -0.206 5.272 -3.279 1.00 0.00 C ATOM 444 NE ARG A 32 -0.948 4.020 -3.400 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.906 3.243 -4.477 1.00 0.00 C ATOM 446 NH1 ARG A 32 -0.163 3.587 -5.519 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.610 2.118 -4.512 1.00 0.00 N ATOM 0 H ARG A 32 -0.334 7.049 0.370 1.00 0.00 H new ATOM 0 HA ARG A 32 2.140 6.041 -0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.443 7.744 -1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.777 6.735 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.477 4.790 -1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.894 5.880 -1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.764 6.072 -3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.745 5.182 -3.804 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.530 3.726 -2.615 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.379 4.451 -5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.133 2.988 -6.344 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.183 1.850 -3.712 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.578 1.522 -5.339 1.00 0.00 H new ATOM 461 N ARG A 33 2.248 9.298 0.000 1.00 0.00 N ATOM 462 CA ARG A 33 3.139 10.452 0.017 1.00 0.00 C ATOM 463 C ARG A 33 4.407 10.148 0.811 1.00 0.00 C ATOM 464 O ARG A 33 5.508 10.520 0.405 1.00 0.00 O ATOM 465 CB ARG A 33 2.426 11.665 0.619 1.00 0.00 C ATOM 466 CG ARG A 33 1.237 12.140 -0.199 1.00 0.00 C ATOM 467 CD ARG A 33 0.431 13.191 0.548 1.00 0.00 C ATOM 468 NE ARG A 33 1.247 14.344 0.921 1.00 0.00 N ATOM 469 CZ ARG A 33 1.518 15.350 0.097 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.040 15.345 -1.140 1.00 0.00 N ATOM 471 NH2 ARG A 33 2.268 16.363 0.510 1.00 0.00 N ATOM 0 H ARG A 33 1.290 9.501 0.285 1.00 0.00 H new ATOM 0 HA ARG A 33 3.420 10.678 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.088 11.415 1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.139 12.483 0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.587 12.553 -1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.597 11.291 -0.439 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.400 13.521 -0.075 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.001 12.747 1.445 1.00 0.00 H new ATOM 0 HE ARG A 33 1.630 14.378 1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.463 14.568 -1.461 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.249 16.119 -1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.637 16.370 1.461 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.476 17.135 -0.123 1.00 0.00 H new ATOM 485 N ILE A 34 4.242 9.472 1.942 1.00 0.00 N ATOM 486 CA ILE A 34 5.373 9.118 2.791 1.00 0.00 C ATOM 487 C ILE A 34 6.378 8.254 2.037 1.00 0.00 C ATOM 488 O ILE A 34 7.569 8.250 2.351 1.00 0.00 O ATOM 489 CB ILE A 34 4.915 8.367 4.055 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.455 6.953 3.696 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.799 9.132 4.751 1.00 0.00 C ATOM 492 CD1 ILE A 34 5.566 5.927 3.739 1.00 0.00 C ATOM 0 H ILE A 34 3.337 9.158 2.292 1.00 0.00 H new ATOM 0 HA ILE A 34 5.850 10.053 3.086 1.00 0.00 H new ATOM 0 HB ILE A 34 5.759 8.291 4.740 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.666 6.651 4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.020 6.964 2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.486 8.588 5.642 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.159 10.121 5.036 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.952 9.236 4.073 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.167 4.948 3.474 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.346 6.205 3.030 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.986 5.887 4.744 1.00 0.00 H new ATOM 504 N HIS A 35 5.891 7.524 1.038 1.00 0.00 N ATOM 505 CA HIS A 35 6.747 6.658 0.236 1.00 0.00 C ATOM 506 C HIS A 35 7.495 7.462 -0.823 1.00 0.00 C ATOM 507 O HIS A 35 8.632 7.144 -1.172 1.00 0.00 O ATOM 508 CB HIS A 35 5.916 5.561 -0.431 1.00 0.00 C ATOM 509 CG HIS A 35 5.450 4.501 0.518 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.302 3.817 1.360 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.212 4.010 0.758 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.608 2.949 2.075 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.337 3.047 1.729 1.00 0.00 N ATOM 0 H HIS A 35 4.908 7.515 0.765 1.00 0.00 H new ATOM 0 HA HIS A 35 7.479 6.197 0.899 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.048 6.015 -0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.509 5.096 -1.219 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.310 3.959 1.421 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.296 4.318 0.276 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.011 2.275 2.816 1.00 0.00 H new ATOM 521 N THR A 36 6.848 8.506 -1.332 1.00 0.00 N ATOM 522 CA THR A 36 7.450 9.355 -2.353 1.00 0.00 C ATOM 523 C THR A 36 8.101 10.585 -1.730 1.00 0.00 C ATOM 524 O THR A 36 7.667 11.068 -0.686 1.00 0.00 O ATOM 525 CB THR A 36 6.408 9.810 -3.392 1.00 0.00 C ATOM 526 OG1 THR A 36 7.066 10.268 -4.578 1.00 0.00 O ATOM 527 CG2 THR A 36 5.533 10.920 -2.830 1.00 0.00 C ATOM 0 H THR A 36 5.907 8.784 -1.054 1.00 0.00 H new ATOM 0 HA THR A 36 8.212 8.757 -2.853 1.00 0.00 H new ATOM 0 HB THR A 36 5.774 8.957 -3.636 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.396 10.554 -5.234 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.805 11.225 -3.582 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.011 10.558 -1.944 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.156 11.773 -2.561 1.00 0.00 H new ATOM 535 N GLY A 37 9.146 11.088 -2.380 1.00 0.00 N ATOM 536 CA GLY A 37 9.840 12.259 -1.876 1.00 0.00 C ATOM 537 C GLY A 37 11.344 12.076 -1.852 1.00 0.00 C ATOM 538 O GLY A 37 11.879 11.388 -0.982 1.00 0.00 O ATOM 0 H GLY A 37 9.524 10.706 -3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.592 13.120 -2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.488 12.481 -0.868 1.00 0.00 H new ATOM 542 N TYR A 38 12.029 12.691 -2.810 1.00 0.00 N ATOM 543 CA TYR A 38 13.481 12.589 -2.898 1.00 0.00 C ATOM 544 C TYR A 38 14.147 13.235 -1.687 1.00 0.00 C ATOM 545 O TYR A 38 13.638 14.208 -1.130 1.00 0.00 O ATOM 546 CB TYR A 38 13.982 13.250 -4.183 1.00 0.00 C ATOM 547 CG TYR A 38 13.956 14.761 -4.137 1.00 0.00 C ATOM 548 CD1 TYR A 38 14.973 15.474 -3.513 1.00 0.00 C ATOM 549 CD2 TYR A 38 12.915 15.476 -4.716 1.00 0.00 C ATOM 550 CE1 TYR A 38 14.953 16.854 -3.467 1.00 0.00 C ATOM 551 CE2 TYR A 38 12.888 16.857 -4.677 1.00 0.00 C ATOM 552 CZ TYR A 38 13.909 17.541 -4.051 1.00 0.00 C ATOM 553 OH TYR A 38 13.885 18.916 -4.008 1.00 0.00 O ATOM 0 H TYR A 38 11.602 13.265 -3.537 1.00 0.00 H new ATOM 0 HA TYR A 38 13.746 11.532 -2.914 1.00 0.00 H new ATOM 0 HB2 TYR A 38 15.002 12.918 -4.378 1.00 0.00 H new ATOM 0 HB3 TYR A 38 13.371 12.910 -5.019 1.00 0.00 H new ATOM 0 HD1 TYR A 38 15.793 14.940 -3.056 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.113 14.943 -5.205 1.00 0.00 H new ATOM 0 HE1 TYR A 38 15.750 17.393 -2.976 1.00 0.00 H new ATOM 0 HE2 TYR A 38 12.072 17.398 -5.134 1.00 0.00 H new ATOM 0 HH TYR A 38 13.083 19.244 -4.466 1.00 0.00 H new ATOM 563 N ARG A 39 15.289 12.687 -1.286 1.00 0.00 N ATOM 564 CA ARG A 39 16.026 13.208 -0.141 1.00 0.00 C ATOM 565 C ARG A 39 17.105 14.189 -0.590 1.00 0.00 C ATOM 566 O ARG A 39 17.724 14.029 -1.642 1.00 0.00 O ATOM 567 CB ARG A 39 16.659 12.062 0.650 1.00 0.00 C ATOM 568 CG ARG A 39 17.524 11.143 -0.197 1.00 0.00 C ATOM 569 CD ARG A 39 18.393 10.243 0.667 1.00 0.00 C ATOM 570 NE ARG A 39 19.492 9.650 -0.092 1.00 0.00 N ATOM 571 CZ ARG A 39 20.105 8.526 0.260 1.00 0.00 C ATOM 572 NH1 ARG A 39 19.728 7.875 1.352 1.00 0.00 N ATOM 573 NH2 ARG A 39 21.096 8.049 -0.483 1.00 0.00 N ATOM 0 H ARG A 39 15.724 11.882 -1.737 1.00 0.00 H new ATOM 0 HA ARG A 39 15.323 13.738 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 39 17.265 12.478 1.454 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.869 11.474 1.118 1.00 0.00 H new ATOM 0 HG2 ARG A 39 16.888 10.531 -0.837 1.00 0.00 H new ATOM 0 HG3 ARG A 39 18.157 11.740 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.797 10.820 1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.780 9.451 1.096 1.00 0.00 H new ATOM 0 HE ARG A 39 19.805 10.125 -0.938 1.00 0.00 H new ATOM 0 HH11 ARG A 39 18.965 8.237 1.924 1.00 0.00 H new ATOM 0 HH12 ARG A 39 20.201 7.012 1.620 1.00 0.00 H new ATOM 0 HH21 ARG A 39 21.387 8.546 -1.325 1.00 0.00 H new ATOM 0 HH22 ARG A 39 21.567 7.186 -0.212 1.00 0.00 H new ATOM 587 N PRO A 40 17.337 15.228 0.225 1.00 0.00 N ATOM 588 CA PRO A 40 18.342 16.255 -0.067 1.00 0.00 C ATOM 589 C PRO A 40 19.766 15.721 0.048 1.00 0.00 C ATOM 590 O PRO A 40 20.125 15.091 1.043 1.00 0.00 O ATOM 591 CB PRO A 40 18.082 17.319 1.002 1.00 0.00 C ATOM 592 CG PRO A 40 17.446 16.579 2.127 1.00 0.00 C ATOM 593 CD PRO A 40 16.636 15.481 1.496 1.00 0.00 C ATOM 0 HA PRO A 40 18.260 16.628 -1.088 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.009 17.798 1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.428 18.106 0.626 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.199 16.170 2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.813 17.239 2.720 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.608 14.590 2.124 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.603 15.787 1.331 1.00 0.00 H new ATOM 601 N SER A 41 20.573 15.978 -0.976 1.00 0.00 N ATOM 602 CA SER A 41 21.958 15.521 -0.991 1.00 0.00 C ATOM 603 C SER A 41 22.710 16.024 0.237 1.00 0.00 C ATOM 604 O SER A 41 23.434 15.271 0.887 1.00 0.00 O ATOM 605 CB SER A 41 22.661 15.997 -2.264 1.00 0.00 C ATOM 606 OG SER A 41 21.924 15.636 -3.419 1.00 0.00 O ATOM 0 H SER A 41 20.292 16.500 -1.806 1.00 0.00 H new ATOM 0 HA SER A 41 21.955 14.431 -0.972 1.00 0.00 H new ATOM 0 HB2 SER A 41 22.785 17.079 -2.232 1.00 0.00 H new ATOM 0 HB3 SER A 41 23.660 15.563 -2.316 1.00 0.00 H new ATOM 0 HG SER A 41 22.393 15.953 -4.219 1.00 0.00 H new ATOM 612 N GLY A 42 22.531 17.304 0.550 1.00 0.00 N ATOM 613 CA GLY A 42 23.199 17.887 1.699 1.00 0.00 C ATOM 614 C GLY A 42 23.273 16.931 2.873 1.00 0.00 C ATOM 615 O GLY A 42 22.476 16.000 2.994 1.00 0.00 O ATOM 0 H GLY A 42 21.935 17.947 0.028 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.208 18.188 1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.671 18.791 2.003 1.00 0.00 H new ATOM 619 N PRO A 43 24.251 17.156 3.763 1.00 0.00 N ATOM 620 CA PRO A 43 24.450 16.317 4.948 1.00 0.00 C ATOM 621 C PRO A 43 23.339 16.494 5.977 1.00 0.00 C ATOM 622 O PRO A 43 23.314 17.479 6.715 1.00 0.00 O ATOM 623 CB PRO A 43 25.785 16.811 5.512 1.00 0.00 C ATOM 624 CG PRO A 43 25.904 18.215 5.028 1.00 0.00 C ATOM 625 CD PRO A 43 25.237 18.246 3.681 1.00 0.00 C ATOM 0 HA PRO A 43 24.442 15.255 4.702 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.796 16.765 6.601 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.615 16.199 5.159 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.422 18.908 5.718 1.00 0.00 H new ATOM 0 HG3 PRO A 43 26.949 18.515 4.953 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.759 19.207 3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 43 25.952 18.081 2.875 1.00 0.00 H new ATOM 633 N SER A 44 22.421 15.533 6.022 1.00 0.00 N ATOM 634 CA SER A 44 21.305 15.585 6.959 1.00 0.00 C ATOM 635 C SER A 44 21.312 14.368 7.879 1.00 0.00 C ATOM 636 O SER A 44 21.869 13.324 7.542 1.00 0.00 O ATOM 637 CB SER A 44 19.978 15.658 6.201 1.00 0.00 C ATOM 638 OG SER A 44 18.880 15.471 7.076 1.00 0.00 O ATOM 0 H SER A 44 22.428 14.709 5.420 1.00 0.00 H new ATOM 0 HA SER A 44 21.416 16.481 7.569 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.891 16.625 5.705 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.959 14.897 5.421 1.00 0.00 H new ATOM 0 HG SER A 44 18.044 15.524 6.568 1.00 0.00 H new ATOM 644 N SER A 45 20.688 14.512 9.044 1.00 0.00 N ATOM 645 CA SER A 45 20.625 13.427 10.016 1.00 0.00 C ATOM 646 C SER A 45 19.332 12.632 9.860 1.00 0.00 C ATOM 647 O SER A 45 18.301 12.983 10.433 1.00 0.00 O ATOM 648 CB SER A 45 20.726 13.982 11.439 1.00 0.00 C ATOM 649 OG SER A 45 19.789 15.023 11.648 1.00 0.00 O ATOM 0 H SER A 45 20.219 15.369 9.337 1.00 0.00 H new ATOM 0 HA SER A 45 21.467 12.759 9.833 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.551 13.182 12.158 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.735 14.355 11.616 1.00 0.00 H new ATOM 0 HG SER A 45 18.910 14.744 11.316 1.00 0.00 H new ATOM 655 N GLY A 46 19.395 11.559 9.078 1.00 0.00 N ATOM 656 CA GLY A 46 18.224 10.730 8.859 1.00 0.00 C ATOM 657 C GLY A 46 18.503 9.566 7.929 1.00 0.00 C ATOM 658 O GLY A 46 17.788 9.403 6.941 1.00 0.00 O ATOM 0 H GLY A 46 20.236 11.249 8.592 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.868 10.349 9.816 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.423 11.341 8.442 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.484 2.220 2.225 1.00 0.00 ZN