USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 380 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 Set 1.1: A 23 ASN : amide:sc= -1.31 K(o=-1.3,f=-3.5!) USER MOD Set 1.2: A 27 LYS NZ :NH3+ 176:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0406 K(o=-0.041,f=1.1) USER MOD Single : A 11 TYR OH : rot 30:sc= -0.372 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.0079) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.0865 X(o=-0.086,f=-0.0036) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -134:sc= -0.243 (180deg=-1.16) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -58:sc= 0.259 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.22 X(o=-0.22,f=-0.016) USER MOD Single : A 46 GLN : amide:sc= -1.01 K(o=-1,f=-2.2!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -11.150 5.790 2.556 1.00 41.33 N ATOM 24 CA LYS A 4 -10.185 6.553 1.773 1.00 0.55 C ATOM 25 C LYS A 4 -8.919 5.739 1.528 1.00 21.51 C ATOM 26 O LYS A 4 -8.263 5.293 2.470 1.00 35.33 O ATOM 27 CB LYS A 4 -9.833 7.859 2.490 1.00 34.35 C ATOM 28 CG LYS A 4 -8.511 8.459 2.047 1.00 44.33 C ATOM 29 CD LYS A 4 -8.492 8.722 0.550 1.00 11.04 C ATOM 30 CE LYS A 4 -8.262 10.195 0.246 1.00 44.14 C ATOM 31 NZ LYS A 4 -7.728 10.400 -1.129 1.00 43.10 N ATOM 0 HA LYS A 4 -10.639 6.786 0.810 1.00 0.55 H new ATOM 0 HB2 LYS A 4 -10.628 8.584 2.316 1.00 34.35 H new ATOM 0 HB3 LYS A 4 -9.797 7.676 3.564 1.00 34.35 H new ATOM 0 HG2 LYS A 4 -8.336 9.391 2.583 1.00 44.33 H new ATOM 0 HG3 LYS A 4 -7.697 7.783 2.309 1.00 44.33 H new ATOM 0 HD2 LYS A 4 -7.707 8.126 0.085 1.00 11.04 H new ATOM 0 HD3 LYS A 4 -9.437 8.402 0.111 1.00 11.04 H new ATOM 0 HE2 LYS A 4 -9.200 10.739 0.356 1.00 44.14 H new ATOM 0 HE3 LYS A 4 -7.564 10.611 0.973 1.00 44.14 H new ATOM 0 HZ1 LYS A 4 -7.585 11.416 -1.298 1.00 43.10 H new ATOM 0 HZ2 LYS A 4 -6.821 9.901 -1.227 1.00 43.10 H new ATOM 0 HZ3 LYS A 4 -8.405 10.026 -1.824 1.00 43.10 H new ATOM 45 N ARG A 5 -8.580 5.549 0.257 1.00 4.25 N ATOM 46 CA ARG A 5 -7.392 4.789 -0.111 1.00 63.53 C ATOM 47 C ARG A 5 -6.481 5.609 -1.021 1.00 74.14 C ATOM 48 O ARG A 5 -6.907 6.600 -1.614 1.00 73.44 O ATOM 49 CB ARG A 5 -7.790 3.487 -0.809 1.00 4.23 C ATOM 50 CG ARG A 5 -8.705 3.693 -2.005 1.00 61.41 C ATOM 51 CD ARG A 5 -7.914 4.022 -3.261 1.00 54.51 C ATOM 52 NE ARG A 5 -8.615 3.608 -4.473 1.00 65.24 N ATOM 53 CZ ARG A 5 -8.286 4.024 -5.692 1.00 25.34 C ATOM 54 NH1 ARG A 5 -7.272 4.861 -5.858 1.00 43.34 N ATOM 55 NH2 ARG A 5 -8.971 3.600 -6.746 1.00 41.22 N ATOM 0 H ARG A 5 -9.111 5.911 -0.535 1.00 4.25 H new ATOM 0 HA ARG A 5 -6.846 4.552 0.802 1.00 63.53 H new ATOM 0 HB2 ARG A 5 -6.888 2.970 -1.137 1.00 4.23 H new ATOM 0 HB3 ARG A 5 -8.287 2.836 -0.090 1.00 4.23 H new ATOM 0 HG2 ARG A 5 -9.296 2.793 -2.171 1.00 61.41 H new ATOM 0 HG3 ARG A 5 -9.406 4.500 -1.793 1.00 61.41 H new ATOM 0 HD2 ARG A 5 -7.725 5.095 -3.300 1.00 54.51 H new ATOM 0 HD3 ARG A 5 -6.943 3.529 -3.217 1.00 54.51 H new ATOM 0 HE ARG A 5 -9.400 2.964 -4.379 1.00 65.24 H new ATOM 0 HH11 ARG A 5 -6.742 5.187 -5.050 1.00 43.34 H new ATOM 0 HH12 ARG A 5 -7.021 5.179 -6.794 1.00 43.34 H new ATOM 0 HH21 ARG A 5 -9.751 2.954 -6.621 1.00 41.22 H new ATOM 0 HH22 ARG A 5 -8.718 3.920 -7.681 1.00 41.22 H new ATOM 69 N LYS A 6 -5.224 5.189 -1.125 1.00 52.22 N ATOM 70 CA LYS A 6 -4.253 5.883 -1.963 1.00 61.41 C ATOM 71 C LYS A 6 -3.036 5.002 -2.229 1.00 53.42 C ATOM 72 O LYS A 6 -2.702 4.130 -1.427 1.00 20.21 O ATOM 73 CB LYS A 6 -3.815 7.189 -1.297 1.00 20.35 C ATOM 74 CG LYS A 6 -2.814 7.985 -2.117 1.00 72.40 C ATOM 75 CD LYS A 6 -2.770 9.440 -1.683 1.00 25.14 C ATOM 76 CE LYS A 6 -1.736 10.226 -2.475 1.00 30.12 C ATOM 77 NZ LYS A 6 -2.212 10.540 -3.850 1.00 70.24 N ATOM 0 H LYS A 6 -4.854 4.372 -0.639 1.00 52.22 H new ATOM 0 HA LYS A 6 -4.730 6.111 -2.916 1.00 61.41 H new ATOM 0 HB2 LYS A 6 -4.694 7.806 -1.114 1.00 20.35 H new ATOM 0 HB3 LYS A 6 -3.377 6.962 -0.325 1.00 20.35 H new ATOM 0 HG2 LYS A 6 -1.823 7.543 -2.012 1.00 72.40 H new ATOM 0 HG3 LYS A 6 -3.079 7.927 -3.173 1.00 72.40 H new ATOM 0 HD2 LYS A 6 -3.753 9.891 -1.818 1.00 25.14 H new ATOM 0 HD3 LYS A 6 -2.536 9.497 -0.620 1.00 25.14 H new ATOM 0 HE2 LYS A 6 -1.505 11.153 -1.950 1.00 30.12 H new ATOM 0 HE3 LYS A 6 -0.811 9.653 -2.533 1.00 30.12 H new ATOM 0 HZ1 LYS A 6 -1.479 11.076 -4.357 1.00 70.24 H new ATOM 0 HZ2 LYS A 6 -2.409 9.655 -4.360 1.00 70.24 H new ATOM 0 HZ3 LYS A 6 -3.081 11.109 -3.795 1.00 70.24 H new ATOM 91 N VAL A 7 -2.377 5.236 -3.360 1.00 13.23 N ATOM 92 CA VAL A 7 -1.196 4.466 -3.729 1.00 21.40 C ATOM 93 C VAL A 7 0.080 5.262 -3.480 1.00 54.45 C ATOM 94 O VAL A 7 0.133 6.465 -3.741 1.00 72.30 O ATOM 95 CB VAL A 7 -1.244 4.041 -5.209 1.00 44.22 C ATOM 96 CG1 VAL A 7 -1.420 5.256 -6.107 1.00 42.03 C ATOM 97 CG2 VAL A 7 0.013 3.269 -5.582 1.00 42.53 C ATOM 0 H VAL A 7 -2.642 5.953 -4.036 1.00 13.23 H new ATOM 0 HA VAL A 7 -1.191 3.574 -3.102 1.00 21.40 H new ATOM 0 HB VAL A 7 -2.102 3.385 -5.354 1.00 44.22 H new ATOM 0 HG11 VAL A 7 -1.452 4.937 -7.149 1.00 42.03 H new ATOM 0 HG12 VAL A 7 -2.351 5.763 -5.854 1.00 42.03 H new ATOM 0 HG13 VAL A 7 -0.583 5.940 -5.962 1.00 42.03 H new ATOM 0 HG21 VAL A 7 -0.037 2.976 -6.631 1.00 42.53 H new ATOM 0 HG22 VAL A 7 0.888 3.899 -5.423 1.00 42.53 H new ATOM 0 HG23 VAL A 7 0.090 2.377 -4.960 1.00 42.53 H new ATOM 107 N TYR A 8 1.105 4.585 -2.977 1.00 21.51 N ATOM 108 CA TYR A 8 2.381 5.230 -2.692 1.00 30.32 C ATOM 109 C TYR A 8 3.372 5.004 -3.829 1.00 72.32 C ATOM 110 O TYR A 8 3.631 3.868 -4.224 1.00 23.42 O ATOM 111 CB TYR A 8 2.962 4.699 -1.381 1.00 20.44 C ATOM 112 CG TYR A 8 3.290 5.784 -0.379 1.00 51.35 C ATOM 113 CD1 TYR A 8 4.010 6.911 -0.758 1.00 72.24 C ATOM 114 CD2 TYR A 8 2.880 5.683 0.944 1.00 63.05 C ATOM 115 CE1 TYR A 8 4.311 7.905 0.152 1.00 0.45 C ATOM 116 CE2 TYR A 8 3.177 6.672 1.861 1.00 51.21 C ATOM 117 CZ TYR A 8 3.893 7.782 1.460 1.00 20.32 C ATOM 118 OH TYR A 8 4.191 8.769 2.371 1.00 33.33 O ATOM 0 H TYR A 8 1.078 3.589 -2.758 1.00 21.51 H new ATOM 0 HA TYR A 8 2.205 6.301 -2.596 1.00 30.32 H new ATOM 0 HB2 TYR A 8 2.250 4.006 -0.933 1.00 20.44 H new ATOM 0 HB3 TYR A 8 3.867 4.131 -1.598 1.00 20.44 H new ATOM 0 HD1 TYR A 8 4.340 7.011 -1.782 1.00 72.24 H new ATOM 0 HD2 TYR A 8 2.319 4.816 1.261 1.00 63.05 H new ATOM 0 HE1 TYR A 8 4.871 8.774 -0.159 1.00 0.45 H new ATOM 0 HE2 TYR A 8 2.851 6.578 2.886 1.00 51.21 H new ATOM 0 HH TYR A 8 3.823 8.528 3.247 1.00 33.33 H new ATOM 128 N GLU A 9 3.923 6.095 -4.351 1.00 23.44 N ATOM 129 CA GLU A 9 4.886 6.016 -5.443 1.00 33.31 C ATOM 130 C GLU A 9 6.310 5.904 -4.907 1.00 5.14 C ATOM 131 O GLU A 9 7.229 5.524 -5.630 1.00 32.40 O ATOM 132 CB GLU A 9 4.766 7.244 -6.348 1.00 60.42 C ATOM 133 CG GLU A 9 4.970 8.561 -5.618 1.00 35.23 C ATOM 134 CD GLU A 9 3.665 9.180 -5.156 1.00 52.34 C ATOM 135 OE1 GLU A 9 2.838 9.536 -6.021 1.00 53.14 O ATOM 136 OE2 GLU A 9 3.470 9.307 -3.930 1.00 4.42 O ATOM 0 H GLU A 9 3.719 7.043 -4.036 1.00 23.44 H new ATOM 0 HA GLU A 9 4.664 5.121 -6.024 1.00 33.31 H new ATOM 0 HB2 GLU A 9 5.499 7.166 -7.151 1.00 60.42 H new ATOM 0 HB3 GLU A 9 3.781 7.246 -6.815 1.00 60.42 H new ATOM 0 HG2 GLU A 9 5.616 8.398 -4.755 1.00 35.23 H new ATOM 0 HG3 GLU A 9 5.487 9.260 -6.275 1.00 35.23 H new ATOM 143 N ASN A 10 6.484 6.239 -3.632 1.00 11.11 N ATOM 144 CA ASN A 10 7.795 6.177 -2.997 1.00 45.40 C ATOM 145 C ASN A 10 8.014 4.824 -2.329 1.00 53.12 C ATOM 146 O ASN A 10 8.922 4.661 -1.514 1.00 33.02 O ATOM 147 CB ASN A 10 7.939 7.297 -1.965 1.00 13.52 C ATOM 148 CG ASN A 10 9.364 7.800 -1.850 1.00 25.24 C ATOM 149 OD1 ASN A 10 10.302 7.014 -1.714 1.00 24.14 O ATOM 150 ND2 ASN A 10 9.535 9.115 -1.904 1.00 53.23 N ATOM 0 H ASN A 10 5.733 6.556 -3.019 1.00 11.11 H new ATOM 0 HA ASN A 10 8.551 6.306 -3.771 1.00 45.40 H new ATOM 0 HB2 ASN A 10 7.286 8.125 -2.239 1.00 13.52 H new ATOM 0 HB3 ASN A 10 7.605 6.936 -0.992 1.00 13.52 H new ATOM 0 HD21 ASN A 10 10.472 9.511 -1.832 1.00 53.23 H new ATOM 0 HD22 ASN A 10 8.729 9.730 -2.018 1.00 53.23 H new ATOM 157 N TYR A 11 7.175 3.856 -2.680 1.00 60.33 N ATOM 158 CA TYR A 11 7.274 2.515 -2.114 1.00 4.50 C ATOM 159 C TYR A 11 8.007 1.574 -3.065 1.00 4.44 C ATOM 160 O TYR A 11 7.754 1.547 -4.270 1.00 22.25 O ATOM 161 CB TYR A 11 5.881 1.964 -1.807 1.00 75.32 C ATOM 162 CG TYR A 11 5.891 0.785 -0.860 1.00 54.11 C ATOM 163 CD1 TYR A 11 6.235 -0.485 -1.305 1.00 11.21 C ATOM 164 CD2 TYR A 11 5.556 0.942 0.479 1.00 74.22 C ATOM 165 CE1 TYR A 11 6.245 -1.565 -0.444 1.00 24.13 C ATOM 166 CE2 TYR A 11 5.564 -0.132 1.347 1.00 31.43 C ATOM 167 CZ TYR A 11 5.910 -1.384 0.881 1.00 34.24 C ATOM 168 OH TYR A 11 5.918 -2.456 1.743 1.00 35.02 O ATOM 0 H TYR A 11 6.418 3.974 -3.354 1.00 60.33 H new ATOM 0 HA TYR A 11 7.844 2.581 -1.187 1.00 4.50 H new ATOM 0 HB2 TYR A 11 5.272 2.759 -1.377 1.00 75.32 H new ATOM 0 HB3 TYR A 11 5.404 1.665 -2.740 1.00 75.32 H new ATOM 0 HD1 TYR A 11 6.499 -0.631 -2.342 1.00 11.21 H new ATOM 0 HD2 TYR A 11 5.285 1.920 0.847 1.00 74.22 H new ATOM 0 HE1 TYR A 11 6.514 -2.546 -0.807 1.00 24.13 H new ATOM 0 HE2 TYR A 11 5.301 0.007 2.385 1.00 31.43 H new ATOM 0 HH TYR A 11 6.589 -3.107 1.449 1.00 35.02 H new ATOM 178 N PRO A 12 8.939 0.784 -2.511 1.00 43.02 N ATOM 179 CA PRO A 12 9.728 -0.174 -3.291 1.00 21.13 C ATOM 180 C PRO A 12 8.890 -1.346 -3.790 1.00 75.15 C ATOM 181 O PRO A 12 8.206 -2.009 -3.011 1.00 35.12 O ATOM 182 CB PRO A 12 10.784 -0.659 -2.293 1.00 42.24 C ATOM 183 CG PRO A 12 10.161 -0.457 -0.956 1.00 2.13 C ATOM 184 CD PRO A 12 9.293 0.764 -1.082 1.00 44.24 C ATOM 0 HA PRO A 12 10.146 0.279 -4.190 1.00 21.13 H new ATOM 0 HB2 PRO A 12 11.034 -1.707 -2.459 1.00 42.24 H new ATOM 0 HB3 PRO A 12 11.710 -0.091 -2.389 1.00 42.24 H new ATOM 0 HG2 PRO A 12 9.571 -1.326 -0.665 1.00 2.13 H new ATOM 0 HG3 PRO A 12 10.922 -0.317 -0.188 1.00 2.13 H new ATOM 0 HD2 PRO A 12 8.408 0.695 -0.450 1.00 44.24 H new ATOM 0 HD3 PRO A 12 9.826 1.668 -0.787 1.00 44.24 H new ATOM 192 N VAL A 13 8.949 -1.596 -5.094 1.00 74.44 N ATOM 193 CA VAL A 13 8.195 -2.690 -5.697 1.00 42.21 C ATOM 194 C VAL A 13 8.716 -4.042 -5.224 1.00 72.01 C ATOM 195 O VAL A 13 7.966 -5.015 -5.148 1.00 20.33 O ATOM 196 CB VAL A 13 8.262 -2.635 -7.236 1.00 21.43 C ATOM 197 CG1 VAL A 13 7.460 -3.775 -7.845 1.00 64.13 C ATOM 198 CG2 VAL A 13 7.765 -1.291 -7.743 1.00 54.32 C ATOM 0 H VAL A 13 9.510 -1.057 -5.753 1.00 74.44 H new ATOM 0 HA VAL A 13 7.158 -2.573 -5.381 1.00 42.21 H new ATOM 0 HB VAL A 13 9.302 -2.750 -7.542 1.00 21.43 H new ATOM 0 HG11 VAL A 13 7.518 -3.721 -8.932 1.00 64.13 H new ATOM 0 HG12 VAL A 13 7.867 -4.728 -7.507 1.00 64.13 H new ATOM 0 HG13 VAL A 13 6.419 -3.695 -7.533 1.00 64.13 H new ATOM 0 HG21 VAL A 13 7.819 -1.270 -8.831 1.00 54.32 H new ATOM 0 HG22 VAL A 13 6.732 -1.143 -7.428 1.00 54.32 H new ATOM 0 HG23 VAL A 13 8.387 -0.495 -7.333 1.00 54.32 H new ATOM 208 N SER A 14 10.005 -4.095 -4.907 1.00 62.12 N ATOM 209 CA SER A 14 10.628 -5.330 -4.444 1.00 11.33 C ATOM 210 C SER A 14 10.047 -5.761 -3.100 1.00 62.05 C ATOM 211 O SER A 14 9.642 -6.910 -2.925 1.00 70.42 O ATOM 212 CB SER A 14 12.142 -5.148 -4.323 1.00 31.32 C ATOM 213 OG SER A 14 12.649 -4.363 -5.387 1.00 55.33 O ATOM 0 H SER A 14 10.639 -3.298 -4.962 1.00 62.12 H new ATOM 0 HA SER A 14 10.420 -6.110 -5.177 1.00 11.33 H new ATOM 0 HB2 SER A 14 12.379 -4.672 -3.371 1.00 31.32 H new ATOM 0 HB3 SER A 14 12.629 -6.123 -4.322 1.00 31.32 H new ATOM 0 HG SER A 14 13.618 -4.261 -5.285 1.00 55.33 H new ATOM 219 N LYS A 15 10.009 -4.830 -2.153 1.00 5.33 N ATOM 220 CA LYS A 15 9.477 -5.110 -0.824 1.00 42.54 C ATOM 221 C LYS A 15 7.953 -5.151 -0.847 1.00 24.24 C ATOM 222 O LYS A 15 7.318 -5.533 0.136 1.00 23.13 O ATOM 223 CB LYS A 15 9.955 -4.051 0.171 1.00 2.24 C ATOM 224 CG LYS A 15 11.132 -4.500 1.020 1.00 1.20 C ATOM 225 CD LYS A 15 12.302 -4.943 0.158 1.00 25.14 C ATOM 226 CE LYS A 15 13.554 -5.170 0.993 1.00 74.30 C ATOM 227 NZ LYS A 15 14.785 -5.190 0.153 1.00 75.23 N ATOM 0 H LYS A 15 10.341 -3.874 -2.281 1.00 5.33 H new ATOM 0 HA LYS A 15 9.844 -6.087 -0.510 1.00 42.54 H new ATOM 0 HB2 LYS A 15 10.235 -3.151 -0.376 1.00 2.24 H new ATOM 0 HB3 LYS A 15 9.127 -3.781 0.827 1.00 2.24 H new ATOM 0 HG2 LYS A 15 11.446 -3.683 1.670 1.00 1.20 H new ATOM 0 HG3 LYS A 15 10.823 -5.321 1.667 1.00 1.20 H new ATOM 0 HD2 LYS A 15 12.041 -5.862 -0.367 1.00 25.14 H new ATOM 0 HD3 LYS A 15 12.502 -4.188 -0.602 1.00 25.14 H new ATOM 0 HE2 LYS A 15 13.638 -4.383 1.742 1.00 74.30 H new ATOM 0 HE3 LYS A 15 13.466 -6.114 1.531 1.00 74.30 H new ATOM 0 HZ1 LYS A 15 15.616 -5.347 0.758 1.00 75.23 H new ATOM 0 HZ2 LYS A 15 14.716 -5.957 -0.546 1.00 75.23 H new ATOM 0 HZ3 LYS A 15 14.883 -4.280 -0.341 1.00 75.23 H new ATOM 241 N CYS A 16 7.371 -4.759 -1.975 1.00 41.42 N ATOM 242 CA CYS A 16 5.921 -4.752 -2.126 1.00 72.03 C ATOM 243 C CYS A 16 5.363 -6.172 -2.082 1.00 44.35 C ATOM 244 O CYS A 16 4.236 -6.392 -1.642 1.00 34.41 O ATOM 245 CB CYS A 16 5.528 -4.079 -3.443 1.00 24.34 C ATOM 246 SG CYS A 16 4.331 -2.718 -3.253 1.00 64.13 S ATOM 0 H CYS A 16 7.882 -4.442 -2.799 1.00 41.42 H new ATOM 0 HA CYS A 16 5.497 -4.187 -1.296 1.00 72.03 H new ATOM 0 HB2 CYS A 16 6.427 -3.694 -3.924 1.00 24.34 H new ATOM 0 HB3 CYS A 16 5.106 -4.830 -4.111 1.00 24.34 H new ATOM 251 N GLN A 17 6.163 -7.130 -2.541 1.00 53.20 N ATOM 252 CA GLN A 17 5.748 -8.529 -2.554 1.00 11.41 C ATOM 253 C GLN A 17 5.351 -8.991 -1.156 1.00 54.21 C ATOM 254 O GLN A 17 4.561 -9.924 -1.000 1.00 72.43 O ATOM 255 CB GLN A 17 6.874 -9.411 -3.095 1.00 4.34 C ATOM 256 CG GLN A 17 8.029 -9.589 -2.121 1.00 75.41 C ATOM 257 CD GLN A 17 9.257 -10.189 -2.777 1.00 34.03 C ATOM 258 OE1 GLN A 17 9.760 -11.228 -2.347 1.00 74.12 O ATOM 259 NE2 GLN A 17 9.748 -9.536 -3.823 1.00 15.11 N ATOM 0 H GLN A 17 7.100 -6.964 -2.908 1.00 53.20 H new ATOM 0 HA GLN A 17 4.880 -8.619 -3.207 1.00 11.41 H new ATOM 0 HB2 GLN A 17 6.468 -10.391 -3.347 1.00 4.34 H new ATOM 0 HB3 GLN A 17 7.253 -8.976 -4.020 1.00 4.34 H new ATOM 0 HG2 GLN A 17 8.288 -8.622 -1.689 1.00 75.41 H new ATOM 0 HG3 GLN A 17 7.711 -10.230 -1.299 1.00 75.41 H new ATOM 0 HE21 GLN A 17 9.299 -8.679 -4.146 1.00 15.11 H new ATOM 0 HE22 GLN A 17 10.574 -9.892 -4.304 1.00 15.11 H new ATOM 268 N LEU A 18 5.901 -8.333 -0.141 1.00 25.50 N ATOM 269 CA LEU A 18 5.605 -8.678 1.245 1.00 32.41 C ATOM 270 C LEU A 18 4.194 -8.239 1.624 1.00 31.05 C ATOM 271 O LEU A 18 3.745 -7.159 1.242 1.00 42.02 O ATOM 272 CB LEU A 18 6.624 -8.027 2.182 1.00 14.34 C ATOM 273 CG LEU A 18 7.926 -8.798 2.397 1.00 20.51 C ATOM 274 CD1 LEU A 18 7.733 -9.891 3.437 1.00 4.24 C ATOM 275 CD2 LEU A 18 8.419 -9.390 1.084 1.00 14.24 C ATOM 0 H LEU A 18 6.554 -7.558 -0.252 1.00 25.50 H new ATOM 0 HA LEU A 18 5.669 -9.761 1.347 1.00 32.41 H new ATOM 0 HB2 LEU A 18 6.870 -7.040 1.790 1.00 14.34 H new ATOM 0 HB3 LEU A 18 6.151 -7.875 3.152 1.00 14.34 H new ATOM 0 HG LEU A 18 8.681 -8.103 2.765 1.00 20.51 H new ATOM 0 HD11 LEU A 18 8.670 -10.430 3.577 1.00 4.24 H new ATOM 0 HD12 LEU A 18 7.427 -9.444 4.383 1.00 4.24 H new ATOM 0 HD13 LEU A 18 6.963 -10.584 3.098 1.00 4.24 H new ATOM 0 HD21 LEU A 18 9.347 -9.935 1.256 1.00 14.24 H new ATOM 0 HD22 LEU A 18 7.666 -10.071 0.687 1.00 14.24 H new ATOM 0 HD23 LEU A 18 8.597 -8.588 0.368 1.00 14.24 H new ATOM 287 N ALA A 19 3.500 -9.083 2.382 1.00 65.42 N ATOM 288 CA ALA A 19 2.143 -8.780 2.818 1.00 62.23 C ATOM 289 C ALA A 19 2.145 -8.066 4.165 1.00 43.33 C ATOM 290 O ALA A 19 1.255 -7.268 4.455 1.00 33.45 O ATOM 291 CB ALA A 19 1.318 -10.056 2.895 1.00 34.15 C ATOM 0 H ALA A 19 3.856 -9.982 2.706 1.00 65.42 H new ATOM 0 HA ALA A 19 1.692 -8.112 2.084 1.00 62.23 H new ATOM 0 HB1 ALA A 19 0.306 -9.816 3.222 1.00 34.15 H new ATOM 0 HB2 ALA A 19 1.280 -10.525 1.912 1.00 34.15 H new ATOM 0 HB3 ALA A 19 1.776 -10.743 3.607 1.00 34.15 H new ATOM 297 N ASN A 20 3.151 -8.359 4.983 1.00 52.52 N ATOM 298 CA ASN A 20 3.268 -7.743 6.300 1.00 30.54 C ATOM 299 C ASN A 20 4.081 -6.455 6.229 1.00 32.41 C ATOM 300 O ASN A 20 4.079 -5.657 7.167 1.00 52.33 O ATOM 301 CB ASN A 20 3.919 -8.717 7.284 1.00 62.54 C ATOM 302 CG ASN A 20 2.961 -9.799 7.747 1.00 4.44 C ATOM 303 OD1 ASN A 20 2.990 -10.924 7.249 1.00 13.11 O ATOM 304 ND2 ASN A 20 2.107 -9.460 8.706 1.00 14.22 N ATOM 0 H ASN A 20 3.896 -9.018 4.757 1.00 52.52 H new ATOM 0 HA ASN A 20 2.265 -7.498 6.650 1.00 30.54 H new ATOM 0 HB2 ASN A 20 4.786 -9.180 6.812 1.00 62.54 H new ATOM 0 HB3 ASN A 20 4.284 -8.165 8.150 1.00 62.54 H new ATOM 0 HD21 ASN A 20 1.439 -10.145 9.059 1.00 14.22 H new ATOM 0 HD22 ASN A 20 2.119 -8.515 9.089 1.00 14.22 H new ATOM 311 N GLN A 21 4.773 -6.260 5.113 1.00 42.55 N ATOM 312 CA GLN A 21 5.591 -5.068 4.920 1.00 52.34 C ATOM 313 C GLN A 21 4.737 -3.890 4.460 1.00 30.23 C ATOM 314 O GLN A 21 4.912 -2.764 4.926 1.00 2.35 O ATOM 315 CB GLN A 21 6.696 -5.341 3.898 1.00 42.42 C ATOM 316 CG GLN A 21 7.643 -4.168 3.697 1.00 32.13 C ATOM 317 CD GLN A 21 8.684 -4.064 4.794 1.00 72.34 C ATOM 318 OE1 GLN A 21 8.790 -3.041 5.470 1.00 32.22 O ATOM 319 NE2 GLN A 21 9.461 -5.126 4.976 1.00 33.32 N ATOM 0 H GLN A 21 4.784 -6.911 4.328 1.00 42.55 H new ATOM 0 HA GLN A 21 6.046 -4.812 5.877 1.00 52.34 H new ATOM 0 HB2 GLN A 21 7.270 -6.210 4.220 1.00 42.42 H new ATOM 0 HB3 GLN A 21 6.240 -5.597 2.942 1.00 42.42 H new ATOM 0 HG2 GLN A 21 8.144 -4.271 2.735 1.00 32.13 H new ATOM 0 HG3 GLN A 21 7.067 -3.243 3.659 1.00 32.13 H new ATOM 0 HE21 GLN A 21 9.338 -5.954 4.392 1.00 33.32 H new ATOM 0 HE22 GLN A 21 10.180 -5.114 5.699 1.00 33.32 H new ATOM 328 N CYS A 22 3.814 -4.158 3.543 1.00 1.10 N ATOM 329 CA CYS A 22 2.933 -3.121 3.019 1.00 52.31 C ATOM 330 C CYS A 22 2.016 -2.582 4.114 1.00 40.32 C ATOM 331 O CYS A 22 2.080 -1.405 4.466 1.00 13.12 O ATOM 332 CB CYS A 22 2.096 -3.671 1.863 1.00 53.40 C ATOM 333 SG CYS A 22 2.457 -2.900 0.251 1.00 24.45 S ATOM 0 H CYS A 22 3.656 -5.085 3.147 1.00 1.10 H new ATOM 0 HA CYS A 22 3.553 -2.303 2.653 1.00 52.31 H new ATOM 0 HB2 CYS A 22 2.264 -4.745 1.786 1.00 53.40 H new ATOM 0 HB3 CYS A 22 1.040 -3.529 2.093 1.00 53.40 H new ATOM 338 N ASN A 23 1.165 -3.453 4.647 1.00 1.20 N ATOM 339 CA ASN A 23 0.235 -3.064 5.701 1.00 20.12 C ATOM 340 C ASN A 23 0.970 -2.378 6.848 1.00 11.45 C ATOM 341 O ASN A 23 0.420 -1.500 7.515 1.00 75.10 O ATOM 342 CB ASN A 23 -0.516 -4.290 6.223 1.00 12.22 C ATOM 343 CG ASN A 23 0.232 -4.997 7.337 1.00 3.41 C ATOM 344 OD1 ASN A 23 1.363 -5.446 7.152 1.00 71.31 O ATOM 345 ND2 ASN A 23 -0.397 -5.099 8.501 1.00 13.42 N ATOM 0 H ASN A 23 1.100 -4.432 4.367 1.00 1.20 H new ATOM 0 HA ASN A 23 -0.481 -2.359 5.279 1.00 20.12 H new ATOM 0 HB2 ASN A 23 -1.497 -3.984 6.586 1.00 12.22 H new ATOM 0 HB3 ASN A 23 -0.683 -4.987 5.402 1.00 12.22 H new ATOM 0 HD21 ASN A 23 0.057 -5.564 9.287 1.00 13.42 H new ATOM 0 HD22 ASN A 23 -1.334 -4.712 8.610 1.00 13.42 H new ATOM 352 N TYR A 24 2.215 -2.781 7.072 1.00 20.03 N ATOM 353 CA TYR A 24 3.025 -2.207 8.140 1.00 4.53 C ATOM 354 C TYR A 24 3.399 -0.762 7.823 1.00 3.10 C ATOM 355 O TYR A 24 3.220 0.134 8.649 1.00 73.13 O ATOM 356 CB TYR A 24 4.291 -3.038 8.353 1.00 62.31 C ATOM 357 CG TYR A 24 5.291 -2.391 9.285 1.00 62.11 C ATOM 358 CD1 TYR A 24 4.920 -1.989 10.562 1.00 42.14 C ATOM 359 CD2 TYR A 24 6.605 -2.182 8.888 1.00 64.04 C ATOM 360 CE1 TYR A 24 5.830 -1.397 11.417 1.00 63.25 C ATOM 361 CE2 TYR A 24 7.523 -1.592 9.736 1.00 34.52 C ATOM 362 CZ TYR A 24 7.130 -1.201 10.999 1.00 72.20 C ATOM 363 OH TYR A 24 8.040 -0.612 11.847 1.00 61.41 O ATOM 0 H TYR A 24 2.686 -3.504 6.528 1.00 20.03 H new ATOM 0 HA TYR A 24 2.434 -2.218 9.055 1.00 4.53 H new ATOM 0 HB2 TYR A 24 4.012 -4.013 8.753 1.00 62.31 H new ATOM 0 HB3 TYR A 24 4.767 -3.213 7.388 1.00 62.31 H new ATOM 0 HD1 TYR A 24 3.903 -2.142 10.892 1.00 42.14 H new ATOM 0 HD2 TYR A 24 6.915 -2.486 7.899 1.00 64.04 H new ATOM 0 HE1 TYR A 24 5.525 -1.090 12.406 1.00 63.25 H new ATOM 0 HE2 TYR A 24 8.542 -1.438 9.412 1.00 34.52 H new ATOM 0 HH TYR A 24 8.910 -0.548 11.400 1.00 61.41 H new ATOM 373 N ASP A 25 3.920 -0.543 6.620 1.00 74.40 N ATOM 374 CA ASP A 25 4.319 0.792 6.191 1.00 54.12 C ATOM 375 C ASP A 25 3.100 1.691 6.011 1.00 41.43 C ATOM 376 O ASP A 25 3.187 2.910 6.161 1.00 12.15 O ATOM 377 CB ASP A 25 5.110 0.715 4.884 1.00 10.25 C ATOM 378 CG ASP A 25 5.994 1.928 4.671 1.00 14.11 C ATOM 379 OD1 ASP A 25 5.468 3.060 4.709 1.00 10.52 O ATOM 380 OD2 ASP A 25 7.212 1.745 4.467 1.00 55.14 O ATOM 0 H ASP A 25 4.076 -1.273 5.925 1.00 74.40 H new ATOM 0 HA ASP A 25 4.954 1.222 6.966 1.00 54.12 H new ATOM 0 HB2 ASP A 25 5.726 -0.184 4.888 1.00 10.25 H new ATOM 0 HB3 ASP A 25 4.417 0.623 4.048 1.00 10.25 H new ATOM 385 N CYS A 26 1.964 1.082 5.685 1.00 0.45 N ATOM 386 CA CYS A 26 0.728 1.826 5.482 1.00 11.55 C ATOM 387 C CYS A 26 0.088 2.193 6.819 1.00 41.23 C ATOM 388 O CYS A 26 -0.223 3.357 7.072 1.00 31.53 O ATOM 389 CB CYS A 26 -0.254 1.007 4.642 1.00 23.25 C ATOM 390 SG CYS A 26 0.116 1.003 2.858 1.00 4.13 S ATOM 0 H CYS A 26 1.875 0.074 5.556 1.00 0.45 H new ATOM 0 HA CYS A 26 0.971 2.746 4.950 1.00 11.55 H new ATOM 0 HB2 CYS A 26 -0.256 -0.021 5.004 1.00 23.25 H new ATOM 0 HB3 CYS A 26 -1.260 1.400 4.793 1.00 23.25 H new ATOM 395 N LYS A 27 -0.105 1.191 7.670 1.00 52.22 N ATOM 396 CA LYS A 27 -0.707 1.407 8.981 1.00 22.00 C ATOM 397 C LYS A 27 0.227 2.208 9.882 1.00 32.32 C ATOM 398 O LYS A 27 -0.175 2.679 10.947 1.00 5.35 O ATOM 399 CB LYS A 27 -1.040 0.065 9.638 1.00 14.21 C ATOM 400 CG LYS A 27 -2.027 -0.772 8.844 1.00 62.33 C ATOM 401 CD LYS A 27 -1.871 -2.254 9.145 1.00 13.45 C ATOM 402 CE LYS A 27 -2.574 -2.635 10.439 1.00 21.21 C ATOM 403 NZ LYS A 27 -1.935 -3.812 11.091 1.00 5.54 N ATOM 0 H LYS A 27 0.146 0.222 7.476 1.00 52.22 H new ATOM 0 HA LYS A 27 -1.627 1.976 8.843 1.00 22.00 H new ATOM 0 HB2 LYS A 27 -0.119 -0.503 9.771 1.00 14.21 H new ATOM 0 HB3 LYS A 27 -1.448 0.248 10.632 1.00 14.21 H new ATOM 0 HG2 LYS A 27 -3.044 -0.457 9.079 1.00 62.33 H new ATOM 0 HG3 LYS A 27 -1.878 -0.599 7.778 1.00 62.33 H new ATOM 0 HD2 LYS A 27 -2.280 -2.839 8.321 1.00 13.45 H new ATOM 0 HD3 LYS A 27 -0.812 -2.502 9.218 1.00 13.45 H new ATOM 0 HE2 LYS A 27 -2.558 -1.787 11.124 1.00 21.21 H new ATOM 0 HE3 LYS A 27 -3.621 -2.858 10.232 1.00 21.21 H new ATOM 0 HZ1 LYS A 27 -2.400 -3.999 12.002 1.00 5.54 H new ATOM 0 HZ2 LYS A 27 -2.032 -4.645 10.476 1.00 5.54 H new ATOM 0 HZ3 LYS A 27 -0.926 -3.615 11.251 1.00 5.54 H new ATOM 417 N LEU A 28 1.473 2.361 9.449 1.00 24.45 N ATOM 418 CA LEU A 28 2.464 3.107 10.217 1.00 31.13 C ATOM 419 C LEU A 28 2.279 4.609 10.029 1.00 43.41 C ATOM 420 O LEU A 28 2.000 5.335 10.983 1.00 24.13 O ATOM 421 CB LEU A 28 3.877 2.699 9.796 1.00 4.13 C ATOM 422 CG LEU A 28 5.016 3.560 10.344 1.00 15.33 C ATOM 423 CD1 LEU A 28 6.218 2.697 10.695 1.00 50.13 C ATOM 424 CD2 LEU A 28 5.403 4.634 9.338 1.00 4.33 C ATOM 0 H LEU A 28 1.822 1.978 8.570 1.00 24.45 H new ATOM 0 HA LEU A 28 2.324 2.871 11.272 1.00 31.13 H new ATOM 0 HB2 LEU A 28 4.044 1.668 10.109 1.00 4.13 H new ATOM 0 HB3 LEU A 28 3.929 2.714 8.707 1.00 4.13 H new ATOM 0 HG LEU A 28 4.670 4.050 11.254 1.00 15.33 H new ATOM 0 HD11 LEU A 28 7.018 3.328 11.083 1.00 50.13 H new ATOM 0 HD12 LEU A 28 5.933 1.966 11.452 1.00 50.13 H new ATOM 0 HD13 LEU A 28 6.566 2.178 9.802 1.00 50.13 H new ATOM 0 HD21 LEU A 28 6.215 5.237 9.744 1.00 4.33 H new ATOM 0 HD22 LEU A 28 5.730 4.163 8.411 1.00 4.33 H new ATOM 0 HD23 LEU A 28 4.542 5.272 9.137 1.00 4.33 H new ATOM 436 N ASP A 29 2.435 5.069 8.793 1.00 60.15 N ATOM 437 CA ASP A 29 2.282 6.485 8.478 1.00 44.12 C ATOM 438 C ASP A 29 0.862 6.787 8.009 1.00 43.22 C ATOM 439 O ASP A 29 0.209 7.697 8.520 1.00 60.21 O ATOM 440 CB ASP A 29 3.288 6.902 7.403 1.00 31.21 C ATOM 441 CG ASP A 29 4.604 7.370 7.992 1.00 54.03 C ATOM 442 OD1 ASP A 29 4.576 8.044 9.043 1.00 45.20 O ATOM 443 OD2 ASP A 29 5.661 7.064 7.402 1.00 70.14 O ATOM 0 H ASP A 29 2.667 4.482 7.992 1.00 60.15 H new ATOM 0 HA ASP A 29 2.475 7.057 9.386 1.00 44.12 H new ATOM 0 HB2 ASP A 29 3.471 6.060 6.735 1.00 31.21 H new ATOM 0 HB3 ASP A 29 2.859 7.701 6.799 1.00 31.21 H new ATOM 448 N LYS A 30 0.392 6.020 7.032 1.00 72.03 N ATOM 449 CA LYS A 30 -0.950 6.204 6.493 1.00 14.22 C ATOM 450 C LYS A 30 -2.007 5.764 7.501 1.00 4.44 C ATOM 451 O LYS A 30 -3.200 6.002 7.309 1.00 52.10 O ATOM 452 CB LYS A 30 -1.113 5.414 5.192 1.00 0.21 C ATOM 453 CG LYS A 30 -0.907 6.253 3.942 1.00 51.20 C ATOM 454 CD LYS A 30 -2.166 7.020 3.573 1.00 44.43 C ATOM 455 CE LYS A 30 -2.486 6.886 2.092 1.00 51.15 C ATOM 456 NZ LYS A 30 -1.309 7.208 1.239 1.00 51.25 N ATOM 0 H LYS A 30 0.921 5.264 6.597 1.00 72.03 H new ATOM 0 HA LYS A 30 -1.088 7.265 6.287 1.00 14.22 H new ATOM 0 HB2 LYS A 30 -0.402 4.588 5.187 1.00 0.21 H new ATOM 0 HB3 LYS A 30 -2.111 4.976 5.165 1.00 0.21 H new ATOM 0 HG2 LYS A 30 -0.087 6.953 4.103 1.00 51.20 H new ATOM 0 HG3 LYS A 30 -0.617 5.608 3.113 1.00 51.20 H new ATOM 0 HD2 LYS A 30 -3.005 6.650 4.163 1.00 44.43 H new ATOM 0 HD3 LYS A 30 -2.039 8.073 3.825 1.00 44.43 H new ATOM 0 HE2 LYS A 30 -2.819 5.869 1.883 1.00 51.15 H new ATOM 0 HE3 LYS A 30 -3.312 7.550 1.837 1.00 51.15 H new ATOM 0 HZ1 LYS A 30 -1.603 7.836 0.464 1.00 51.25 H new ATOM 0 HZ2 LYS A 30 -0.584 7.683 1.813 1.00 51.25 H new ATOM 0 HZ3 LYS A 30 -0.917 6.330 0.843 1.00 51.25 H new ATOM 470 N HIS A 31 -1.562 5.125 8.578 1.00 23.11 N ATOM 471 CA HIS A 31 -2.469 4.654 9.619 1.00 53.55 C ATOM 472 C HIS A 31 -3.608 3.836 9.016 1.00 3.43 C ATOM 473 O HIS A 31 -4.702 3.772 9.576 1.00 72.34 O ATOM 474 CB HIS A 31 -3.036 5.837 10.403 1.00 40.51 C ATOM 475 CG HIS A 31 -2.054 6.449 11.356 1.00 13.11 C ATOM 476 ND1 HIS A 31 -1.610 5.808 12.493 1.00 55.22 N ATOM 477 CD2 HIS A 31 -1.431 7.650 11.334 1.00 45.10 C ATOM 478 CE1 HIS A 31 -0.757 6.589 13.131 1.00 41.20 C ATOM 479 NE2 HIS A 31 -0.630 7.713 12.448 1.00 72.42 N ATOM 0 H HIS A 31 -0.578 4.921 8.753 1.00 23.11 H new ATOM 0 HA HIS A 31 -1.904 4.015 10.298 1.00 53.55 H new ATOM 0 HB2 HIS A 31 -3.373 6.600 9.701 1.00 40.51 H new ATOM 0 HB3 HIS A 31 -3.913 5.507 10.960 1.00 40.51 H new ATOM 0 HD2 HIS A 31 -1.543 8.416 10.581 1.00 45.10 H new ATOM 0 HE1 HIS A 31 -0.250 6.350 14.054 1.00 41.20 H new ATOM 0 HE2 HIS A 31 -0.034 8.500 12.706 1.00 72.42 H new ATOM 487 N ALA A 32 -3.342 3.212 7.873 1.00 3.22 N ATOM 488 CA ALA A 32 -4.343 2.398 7.197 1.00 61.32 C ATOM 489 C ALA A 32 -4.788 1.233 8.074 1.00 1.03 C ATOM 490 O ALA A 32 -4.551 1.229 9.283 1.00 33.53 O ATOM 491 CB ALA A 32 -3.799 1.885 5.872 1.00 52.32 C ATOM 0 H ALA A 32 -2.441 3.255 7.396 1.00 3.22 H new ATOM 0 HA ALA A 32 -5.213 3.025 7.002 1.00 61.32 H new ATOM 0 HB1 ALA A 32 -4.558 1.278 5.378 1.00 52.32 H new ATOM 0 HB2 ALA A 32 -3.538 2.730 5.234 1.00 52.32 H new ATOM 0 HB3 ALA A 32 -2.911 1.279 6.053 1.00 52.32 H new ATOM 497 N ARG A 33 -5.431 0.246 7.459 1.00 14.24 N ATOM 498 CA ARG A 33 -5.910 -0.923 8.186 1.00 74.31 C ATOM 499 C ARG A 33 -5.565 -2.208 7.438 1.00 43.54 C ATOM 500 O ARG A 33 -5.167 -3.202 8.043 1.00 61.13 O ATOM 501 CB ARG A 33 -7.423 -0.835 8.398 1.00 51.40 C ATOM 502 CG ARG A 33 -7.897 0.540 8.837 1.00 50.33 C ATOM 503 CD ARG A 33 -7.363 0.900 10.214 1.00 33.03 C ATOM 504 NE ARG A 33 -8.295 0.529 11.276 1.00 30.10 N ATOM 505 CZ ARG A 33 -8.076 0.768 12.564 1.00 43.50 C ATOM 506 NH1 ARG A 33 -6.962 1.378 12.948 1.00 63.20 N ATOM 507 NH2 ARG A 33 -8.971 0.401 13.471 1.00 71.31 N ATOM 0 H ARG A 33 -5.632 0.233 6.459 1.00 14.24 H new ATOM 0 HA ARG A 33 -5.415 -0.943 9.157 1.00 74.31 H new ATOM 0 HB2 ARG A 33 -7.928 -1.105 7.470 1.00 51.40 H new ATOM 0 HB3 ARG A 33 -7.720 -1.569 9.147 1.00 51.40 H new ATOM 0 HG2 ARG A 33 -7.571 1.287 8.113 1.00 50.33 H new ATOM 0 HG3 ARG A 33 -8.987 0.563 8.851 1.00 50.33 H new ATOM 0 HD2 ARG A 33 -6.410 0.397 10.376 1.00 33.03 H new ATOM 0 HD3 ARG A 33 -7.170 1.972 10.259 1.00 33.03 H new ATOM 0 HE ARG A 33 -9.162 0.060 11.014 1.00 30.10 H new ATOM 0 HH11 ARG A 33 -6.272 1.664 12.254 1.00 63.20 H new ATOM 0 HH12 ARG A 33 -6.796 1.561 13.938 1.00 63.20 H new ATOM 0 HH21 ARG A 33 -9.830 -0.066 13.180 1.00 71.31 H new ATOM 0 HH22 ARG A 33 -8.801 0.586 14.460 1.00 71.31 H new ATOM 521 N SER A 34 -5.721 -2.177 6.117 1.00 1.24 N ATOM 522 CA SER A 34 -5.429 -3.340 5.287 1.00 54.40 C ATOM 523 C SER A 34 -4.492 -2.968 4.142 1.00 1.24 C ATOM 524 O SER A 34 -4.641 -3.450 3.020 1.00 14.24 O ATOM 525 CB SER A 34 -6.725 -3.931 4.727 1.00 33.14 C ATOM 526 OG SER A 34 -6.501 -5.215 4.171 1.00 54.51 O ATOM 0 H SER A 34 -6.047 -1.360 5.600 1.00 1.24 H new ATOM 0 HA SER A 34 -4.936 -4.086 5.910 1.00 54.40 H new ATOM 0 HB2 SER A 34 -7.470 -3.999 5.520 1.00 33.14 H new ATOM 0 HB3 SER A 34 -7.132 -3.267 3.964 1.00 33.14 H new ATOM 0 HG SER A 34 -5.829 -5.151 3.461 1.00 54.51 H new ATOM 532 N GLY A 35 -3.523 -2.106 4.436 1.00 41.53 N ATOM 533 CA GLY A 35 -2.574 -1.683 3.422 1.00 54.03 C ATOM 534 C GLY A 35 -1.920 -2.854 2.715 1.00 51.21 C ATOM 535 O GLY A 35 -1.321 -3.717 3.356 1.00 53.11 O ATOM 0 H GLY A 35 -3.378 -1.693 5.357 1.00 41.53 H new ATOM 0 HA2 GLY A 35 -3.085 -1.059 2.689 1.00 54.03 H new ATOM 0 HA3 GLY A 35 -1.804 -1.066 3.885 1.00 54.03 H new ATOM 539 N GLU A 36 -2.037 -2.884 1.391 1.00 34.23 N ATOM 540 CA GLU A 36 -1.454 -3.961 0.599 1.00 55.44 C ATOM 541 C GLU A 36 -0.960 -3.438 -0.748 1.00 12.15 C ATOM 542 O GLU A 36 -1.223 -2.293 -1.116 1.00 42.41 O ATOM 543 CB GLU A 36 -2.479 -5.075 0.380 1.00 34.32 C ATOM 544 CG GLU A 36 -1.855 -6.447 0.187 1.00 4.21 C ATOM 545 CD GLU A 36 -2.847 -7.574 0.394 1.00 20.23 C ATOM 546 OE1 GLU A 36 -3.484 -7.613 1.468 1.00 70.30 O ATOM 547 OE2 GLU A 36 -2.987 -8.417 -0.516 1.00 60.51 O ATOM 0 H GLU A 36 -2.529 -2.177 0.845 1.00 34.23 H new ATOM 0 HA GLU A 36 -0.603 -4.363 1.149 1.00 55.44 H new ATOM 0 HB2 GLU A 36 -3.154 -5.109 1.235 1.00 34.32 H new ATOM 0 HB3 GLU A 36 -3.084 -4.834 -0.494 1.00 34.32 H new ATOM 0 HG2 GLU A 36 -1.439 -6.514 -0.818 1.00 4.21 H new ATOM 0 HG3 GLU A 36 -1.025 -6.566 0.884 1.00 4.21 H new ATOM 554 N CYS A 37 -0.242 -4.285 -1.476 1.00 60.35 N ATOM 555 CA CYS A 37 0.291 -3.911 -2.781 1.00 32.00 C ATOM 556 C CYS A 37 -0.526 -4.544 -3.904 1.00 64.13 C ATOM 557 O CYS A 37 -1.025 -5.661 -3.770 1.00 23.32 O ATOM 558 CB CYS A 37 1.755 -4.336 -2.898 1.00 64.41 C ATOM 559 SG CYS A 37 2.894 -3.377 -1.849 1.00 24.13 S ATOM 0 H CYS A 37 -0.015 -5.236 -1.185 1.00 60.35 H new ATOM 0 HA CYS A 37 0.226 -2.827 -2.875 1.00 32.00 H new ATOM 0 HB2 CYS A 37 1.838 -5.391 -2.636 1.00 64.41 H new ATOM 0 HB3 CYS A 37 2.068 -4.240 -3.938 1.00 64.41 H new ATOM 564 N PHE A 38 -0.657 -3.822 -5.012 1.00 2.31 N ATOM 565 CA PHE A 38 -1.413 -4.312 -6.159 1.00 5.42 C ATOM 566 C PHE A 38 -1.057 -3.529 -7.419 1.00 53.30 C ATOM 567 O PHE A 38 -0.487 -2.440 -7.347 1.00 53.02 O ATOM 568 CB PHE A 38 -2.915 -4.209 -5.888 1.00 43.14 C ATOM 569 CG PHE A 38 -3.718 -5.297 -6.542 1.00 2.23 C ATOM 570 CD1 PHE A 38 -3.440 -6.630 -6.288 1.00 13.54 C ATOM 571 CD2 PHE A 38 -4.751 -4.986 -7.412 1.00 51.01 C ATOM 572 CE1 PHE A 38 -4.177 -7.632 -6.889 1.00 32.21 C ATOM 573 CE2 PHE A 38 -5.492 -5.984 -8.016 1.00 61.51 C ATOM 574 CZ PHE A 38 -5.206 -7.309 -7.753 1.00 45.22 C ATOM 0 H PHE A 38 -0.250 -2.896 -5.140 1.00 2.31 H new ATOM 0 HA PHE A 38 -1.150 -5.358 -6.316 1.00 5.42 H new ATOM 0 HB2 PHE A 38 -3.085 -4.240 -4.812 1.00 43.14 H new ATOM 0 HB3 PHE A 38 -3.274 -3.242 -6.240 1.00 43.14 H new ATOM 0 HD1 PHE A 38 -2.638 -6.889 -5.613 1.00 13.54 H new ATOM 0 HD2 PHE A 38 -4.980 -3.951 -7.620 1.00 51.01 H new ATOM 0 HE1 PHE A 38 -3.949 -8.668 -6.684 1.00 32.21 H new ATOM 0 HE2 PHE A 38 -6.294 -5.728 -8.693 1.00 61.51 H new ATOM 0 HZ PHE A 38 -5.785 -8.091 -8.221 1.00 45.22 H new ATOM 584 N TYR A 39 -1.396 -4.092 -8.573 1.00 55.12 N ATOM 585 CA TYR A 39 -1.111 -3.449 -9.851 1.00 30.41 C ATOM 586 C TYR A 39 -2.096 -2.317 -10.123 1.00 24.31 C ATOM 587 O TYR A 39 -3.256 -2.378 -9.717 1.00 1.22 O ATOM 588 CB TYR A 39 -1.168 -4.474 -10.985 1.00 32.22 C ATOM 589 CG TYR A 39 -2.558 -5.009 -11.248 1.00 60.55 C ATOM 590 CD1 TYR A 39 -3.433 -4.340 -12.093 1.00 11.20 C ATOM 591 CD2 TYR A 39 -2.994 -6.187 -10.652 1.00 1.55 C ATOM 592 CE1 TYR A 39 -4.704 -4.825 -12.335 1.00 44.13 C ATOM 593 CE2 TYR A 39 -4.262 -6.680 -10.889 1.00 50.24 C ATOM 594 CZ TYR A 39 -5.114 -5.995 -11.731 1.00 62.11 C ATOM 595 OH TYR A 39 -6.378 -6.482 -11.971 1.00 71.22 O ATOM 0 H TYR A 39 -1.869 -4.993 -8.650 1.00 55.12 H new ATOM 0 HA TYR A 39 -0.107 -3.028 -9.801 1.00 30.41 H new ATOM 0 HB2 TYR A 39 -0.785 -4.016 -11.897 1.00 32.22 H new ATOM 0 HB3 TYR A 39 -0.507 -5.306 -10.745 1.00 32.22 H new ATOM 0 HD1 TYR A 39 -3.115 -3.425 -12.570 1.00 11.20 H new ATOM 0 HD2 TYR A 39 -2.330 -6.726 -9.992 1.00 1.55 H new ATOM 0 HE1 TYR A 39 -5.373 -4.291 -12.994 1.00 44.13 H new ATOM 0 HE2 TYR A 39 -4.585 -7.597 -10.418 1.00 50.24 H new ATOM 0 HH TYR A 39 -6.508 -7.314 -11.470 1.00 71.22 H new ATOM 605 N ASP A 40 -1.624 -1.285 -10.815 1.00 12.13 N ATOM 606 CA ASP A 40 -2.463 -0.138 -11.144 1.00 63.22 C ATOM 607 C ASP A 40 -2.880 -0.174 -12.611 1.00 32.43 C ATOM 608 O ASP A 40 -2.573 -1.124 -13.330 1.00 70.21 O ATOM 609 CB ASP A 40 -1.721 1.166 -10.844 1.00 34.41 C ATOM 610 CG ASP A 40 -0.316 1.176 -11.412 1.00 51.55 C ATOM 611 OD1 ASP A 40 -0.168 0.955 -12.632 1.00 42.12 O ATOM 612 OD2 ASP A 40 0.637 1.406 -10.637 1.00 72.35 O ATOM 0 H ASP A 40 -0.666 -1.219 -11.159 1.00 12.13 H new ATOM 0 HA ASP A 40 -3.361 -0.186 -10.528 1.00 63.22 H new ATOM 0 HB2 ASP A 40 -2.283 2.004 -11.257 1.00 34.41 H new ATOM 0 HB3 ASP A 40 -1.675 1.314 -9.765 1.00 34.41 H new ATOM 617 N GLU A 41 -3.584 0.866 -13.046 1.00 42.32 N ATOM 618 CA GLU A 41 -4.045 0.952 -14.427 1.00 61.15 C ATOM 619 C GLU A 41 -2.864 1.017 -15.392 1.00 53.52 C ATOM 620 O GLU A 41 -3.001 0.723 -16.580 1.00 3.44 O ATOM 621 CB GLU A 41 -4.939 2.179 -14.614 1.00 42.32 C ATOM 622 CG GLU A 41 -4.175 3.492 -14.635 1.00 21.12 C ATOM 623 CD GLU A 41 -5.090 4.699 -14.691 1.00 54.51 C ATOM 624 OE1 GLU A 41 -5.948 4.752 -15.598 1.00 53.31 O ATOM 625 OE2 GLU A 41 -4.950 5.591 -13.828 1.00 40.33 O ATOM 0 H GLU A 41 -3.848 1.660 -12.463 1.00 42.32 H new ATOM 0 HA GLU A 41 -4.622 0.054 -14.647 1.00 61.15 H new ATOM 0 HB2 GLU A 41 -5.493 2.076 -15.547 1.00 42.32 H new ATOM 0 HB3 GLU A 41 -5.674 2.209 -13.809 1.00 42.32 H new ATOM 0 HG2 GLU A 41 -3.548 3.557 -13.746 1.00 21.12 H new ATOM 0 HG3 GLU A 41 -3.508 3.506 -15.497 1.00 21.12 H new ATOM 632 N LYS A 42 -1.704 1.406 -14.873 1.00 12.22 N ATOM 633 CA LYS A 42 -0.498 1.511 -15.686 1.00 13.51 C ATOM 634 C LYS A 42 0.330 0.234 -15.596 1.00 64.01 C ATOM 635 O LYS A 42 1.538 0.249 -15.838 1.00 75.12 O ATOM 636 CB LYS A 42 0.341 2.710 -15.239 1.00 21.51 C ATOM 637 CG LYS A 42 -0.349 4.047 -15.447 1.00 41.33 C ATOM 638 CD LYS A 42 -0.460 4.393 -16.922 1.00 54.14 C ATOM 639 CE LYS A 42 -0.512 5.898 -17.139 1.00 73.13 C ATOM 640 NZ LYS A 42 -1.894 6.432 -16.996 1.00 12.24 N ATOM 0 H LYS A 42 -1.574 1.654 -13.892 1.00 12.22 H new ATOM 0 HA LYS A 42 -0.800 1.655 -16.723 1.00 13.51 H new ATOM 0 HB2 LYS A 42 0.586 2.598 -14.183 1.00 21.51 H new ATOM 0 HB3 LYS A 42 1.283 2.708 -15.787 1.00 21.51 H new ATOM 0 HG2 LYS A 42 -1.344 4.017 -15.003 1.00 41.33 H new ATOM 0 HG3 LYS A 42 0.207 4.829 -14.930 1.00 41.33 H new ATOM 0 HD2 LYS A 42 0.391 3.976 -17.460 1.00 54.14 H new ATOM 0 HD3 LYS A 42 -1.356 3.933 -17.338 1.00 54.14 H new ATOM 0 HE2 LYS A 42 0.144 6.391 -16.421 1.00 73.13 H new ATOM 0 HE3 LYS A 42 -0.132 6.135 -18.133 1.00 73.13 H new ATOM 0 HZ1 LYS A 42 -1.887 7.460 -17.151 1.00 12.24 H new ATOM 0 HZ2 LYS A 42 -2.515 5.980 -17.697 1.00 12.24 H new ATOM 0 HZ3 LYS A 42 -2.247 6.229 -16.039 1.00 12.24 H new ATOM 654 N ARG A 43 -0.325 -0.868 -15.247 1.00 62.30 N ATOM 655 CA ARG A 43 0.353 -2.154 -15.125 1.00 44.44 C ATOM 656 C ARG A 43 1.581 -2.038 -14.228 1.00 2.52 C ATOM 657 O ARG A 43 2.562 -2.760 -14.404 1.00 14.42 O ATOM 658 CB ARG A 43 0.764 -2.670 -16.506 1.00 24.41 C ATOM 659 CG ARG A 43 -0.410 -3.104 -17.367 1.00 64.34 C ATOM 660 CD ARG A 43 -0.979 -1.938 -18.162 1.00 44.30 C ATOM 661 NE ARG A 43 -1.775 -2.388 -19.301 1.00 22.32 N ATOM 662 CZ ARG A 43 -2.598 -1.598 -19.980 1.00 43.44 C ATOM 663 NH1 ARG A 43 -2.732 -0.323 -19.638 1.00 73.31 N ATOM 664 NH2 ARG A 43 -3.288 -2.080 -21.005 1.00 61.33 N ATOM 0 H ARG A 43 -1.324 -0.897 -15.044 1.00 62.30 H new ATOM 0 HA ARG A 43 -0.341 -2.861 -14.671 1.00 44.44 H new ATOM 0 HB2 ARG A 43 1.317 -1.888 -17.027 1.00 24.41 H new ATOM 0 HB3 ARG A 43 1.444 -3.513 -16.382 1.00 24.41 H new ATOM 0 HG2 ARG A 43 -0.090 -3.890 -18.051 1.00 64.34 H new ATOM 0 HG3 ARG A 43 -1.189 -3.529 -16.734 1.00 64.34 H new ATOM 0 HD2 ARG A 43 -1.597 -1.321 -17.509 1.00 44.30 H new ATOM 0 HD3 ARG A 43 -0.163 -1.308 -18.516 1.00 44.30 H new ATOM 0 HE ARG A 43 -1.694 -3.363 -19.591 1.00 22.32 H new ATOM 0 HH11 ARG A 43 -2.202 0.053 -18.852 1.00 73.31 H new ATOM 0 HH12 ARG A 43 -3.365 0.282 -20.162 1.00 73.31 H new ATOM 0 HH21 ARG A 43 -3.187 -3.059 -21.273 1.00 61.33 H new ATOM 0 HH22 ARG A 43 -3.920 -1.472 -21.526 1.00 61.33 H new ATOM 678 N ASN A 44 1.520 -1.124 -13.265 1.00 11.31 N ATOM 679 CA ASN A 44 2.628 -0.912 -12.339 1.00 73.14 C ATOM 680 C ASN A 44 2.265 -1.393 -10.938 1.00 12.42 C ATOM 681 O ASN A 44 1.163 -1.139 -10.448 1.00 70.22 O ATOM 682 CB ASN A 44 3.010 0.569 -12.300 1.00 24.13 C ATOM 683 CG ASN A 44 4.037 0.929 -13.357 1.00 13.11 C ATOM 684 OD1 ASN A 44 3.806 1.807 -14.188 1.00 1.31 O ATOM 685 ND2 ASN A 44 5.178 0.249 -13.330 1.00 73.14 N ATOM 0 H ASN A 44 0.715 -0.518 -13.105 1.00 11.31 H new ATOM 0 HA ASN A 44 3.481 -1.491 -12.692 1.00 73.14 H new ATOM 0 HB2 ASN A 44 2.116 1.176 -12.444 1.00 24.13 H new ATOM 0 HB3 ASN A 44 3.406 0.814 -11.314 1.00 24.13 H new ATOM 0 HD21 ASN A 44 5.906 0.447 -14.017 1.00 73.14 H new ATOM 0 HD22 ASN A 44 5.326 -0.471 -12.622 1.00 73.14 H new ATOM 692 N LEU A 45 3.198 -2.087 -10.297 1.00 30.32 N ATOM 693 CA LEU A 45 2.979 -2.603 -8.950 1.00 34.13 C ATOM 694 C LEU A 45 3.376 -1.571 -7.900 1.00 71.40 C ATOM 695 O LEU A 45 4.502 -1.077 -7.897 1.00 64.42 O ATOM 696 CB LEU A 45 3.773 -3.893 -8.740 1.00 44.25 C ATOM 697 CG LEU A 45 3.812 -4.858 -9.927 1.00 34.32 C ATOM 698 CD1 LEU A 45 4.865 -5.933 -9.706 1.00 13.42 C ATOM 699 CD2 LEU A 45 2.444 -5.486 -10.147 1.00 61.44 C ATOM 0 H LEU A 45 4.114 -2.306 -10.688 1.00 30.32 H new ATOM 0 HA LEU A 45 1.916 -2.817 -8.839 1.00 34.13 H new ATOM 0 HB2 LEU A 45 4.798 -3.627 -8.480 1.00 44.25 H new ATOM 0 HB3 LEU A 45 3.353 -4.419 -7.883 1.00 44.25 H new ATOM 0 HG LEU A 45 4.080 -4.295 -10.821 1.00 34.32 H new ATOM 0 HD11 LEU A 45 4.878 -6.610 -10.560 1.00 13.42 H new ATOM 0 HD12 LEU A 45 5.844 -5.466 -9.597 1.00 13.42 H new ATOM 0 HD13 LEU A 45 4.628 -6.494 -8.802 1.00 13.42 H new ATOM 0 HD21 LEU A 45 2.490 -6.169 -10.995 1.00 61.44 H new ATOM 0 HD22 LEU A 45 2.148 -6.035 -9.253 1.00 61.44 H new ATOM 0 HD23 LEU A 45 1.713 -4.704 -10.351 1.00 61.44 H new ATOM 711 N GLN A 46 2.443 -1.253 -7.008 1.00 53.01 N ATOM 712 CA GLN A 46 2.697 -0.281 -5.951 1.00 11.42 C ATOM 713 C GLN A 46 2.011 -0.696 -4.653 1.00 51.23 C ATOM 714 O GLN A 46 1.282 -1.687 -4.613 1.00 72.24 O ATOM 715 CB GLN A 46 2.213 1.106 -6.377 1.00 72.53 C ATOM 716 CG GLN A 46 2.793 1.573 -7.702 1.00 74.13 C ATOM 717 CD GLN A 46 2.318 2.959 -8.092 1.00 72.51 C ATOM 718 OE1 GLN A 46 1.172 3.141 -8.504 1.00 41.35 O ATOM 719 NE2 GLN A 46 3.199 3.944 -7.964 1.00 12.23 N ATOM 0 H GLN A 46 1.505 -1.654 -6.996 1.00 53.01 H new ATOM 0 HA GLN A 46 3.772 -0.245 -5.777 1.00 11.42 H new ATOM 0 HB2 GLN A 46 1.125 1.096 -6.450 1.00 72.53 H new ATOM 0 HB3 GLN A 46 2.474 1.826 -5.602 1.00 72.53 H new ATOM 0 HG2 GLN A 46 3.881 1.571 -7.639 1.00 74.13 H new ATOM 0 HG3 GLN A 46 2.518 0.865 -8.484 1.00 74.13 H new ATOM 0 HE21 GLN A 46 4.138 3.747 -7.618 1.00 12.23 H new ATOM 0 HE22 GLN A 46 2.937 4.898 -8.211 1.00 12.23 H new ATOM 728 N CYS A 47 2.250 0.069 -3.594 1.00 2.13 N ATOM 729 CA CYS A 47 1.656 -0.218 -2.293 1.00 24.51 C ATOM 730 C CYS A 47 0.521 0.754 -1.987 1.00 43.12 C ATOM 731 O CYS A 47 0.751 1.941 -1.757 1.00 23.12 O ATOM 732 CB CYS A 47 2.720 -0.140 -1.196 1.00 55.00 C ATOM 733 SG CYS A 47 2.234 -0.937 0.368 1.00 75.43 S ATOM 0 H CYS A 47 2.851 0.893 -3.610 1.00 2.13 H new ATOM 0 HA CYS A 47 1.247 -1.228 -2.322 1.00 24.51 H new ATOM 0 HB2 CYS A 47 3.636 -0.606 -1.559 1.00 55.00 H new ATOM 0 HB3 CYS A 47 2.950 0.908 -1.002 1.00 55.00 H new ATOM 738 N ILE A 48 -0.704 0.241 -1.985 1.00 75.35 N ATOM 739 CA ILE A 48 -1.875 1.062 -1.706 1.00 15.40 C ATOM 740 C ILE A 48 -2.349 0.876 -0.268 1.00 61.52 C ATOM 741 O ILE A 48 -2.440 -0.249 0.225 1.00 3.35 O ATOM 742 CB ILE A 48 -3.037 0.732 -2.664 1.00 4.12 C ATOM 743 CG1 ILE A 48 -2.558 0.781 -4.116 1.00 60.30 C ATOM 744 CG2 ILE A 48 -4.192 1.699 -2.448 1.00 65.23 C ATOM 745 CD1 ILE A 48 -2.057 -0.550 -4.632 1.00 31.34 C ATOM 0 H ILE A 48 -0.912 -0.740 -2.174 1.00 75.35 H new ATOM 0 HA ILE A 48 -1.574 2.099 -1.856 1.00 15.40 H new ATOM 0 HB ILE A 48 -3.389 -0.277 -2.451 1.00 4.12 H new ATOM 0 HG12 ILE A 48 -3.377 1.122 -4.749 1.00 60.30 H new ATOM 0 HG13 ILE A 48 -1.760 1.519 -4.202 1.00 60.30 H new ATOM 0 HG21 ILE A 48 -5.005 1.453 -3.131 1.00 65.23 H new ATOM 0 HG22 ILE A 48 -4.546 1.619 -1.420 1.00 65.23 H new ATOM 0 HG23 ILE A 48 -3.854 2.718 -2.638 1.00 65.23 H new ATOM 0 HD11 ILE A 48 -1.734 -0.441 -5.667 1.00 31.34 H new ATOM 0 HD12 ILE A 48 -1.217 -0.883 -4.023 1.00 31.34 H new ATOM 0 HD13 ILE A 48 -2.859 -1.286 -4.578 1.00 31.34 H new ATOM 757 N CYS A 49 -2.650 1.984 0.399 1.00 40.43 N ATOM 758 CA CYS A 49 -3.115 1.944 1.779 1.00 1.44 C ATOM 759 C CYS A 49 -4.609 2.244 1.859 1.00 61.30 C ATOM 760 O CYS A 49 -5.125 3.081 1.119 1.00 1.34 O ATOM 761 CB CYS A 49 -2.335 2.948 2.632 1.00 74.31 C ATOM 762 SG CYS A 49 -0.535 2.915 2.359 1.00 61.22 S ATOM 0 H CYS A 49 -2.580 2.922 0.005 1.00 40.43 H new ATOM 0 HA CYS A 49 -2.943 0.939 2.165 1.00 1.44 H new ATOM 0 HB2 CYS A 49 -2.705 3.952 2.422 1.00 74.31 H new ATOM 0 HB3 CYS A 49 -2.536 2.748 3.684 1.00 74.31 H new ATOM 767 N ASP A 50 -5.297 1.555 2.763 1.00 71.45 N ATOM 768 CA ASP A 50 -6.732 1.748 2.940 1.00 3.12 C ATOM 769 C ASP A 50 -7.040 2.265 4.342 1.00 35.14 C ATOM 770 O ASP A 50 -6.770 1.591 5.337 1.00 31.11 O ATOM 771 CB ASP A 50 -7.480 0.437 2.690 1.00 5.34 C ATOM 772 CG ASP A 50 -6.854 -0.384 1.580 1.00 30.11 C ATOM 773 OD1 ASP A 50 -6.656 0.165 0.475 1.00 21.32 O ATOM 774 OD2 ASP A 50 -6.561 -1.574 1.816 1.00 74.20 O ATOM 0 H ASP A 50 -4.885 0.859 3.384 1.00 71.45 H new ATOM 0 HA ASP A 50 -7.067 2.491 2.216 1.00 3.12 H new ATOM 0 HB2 ASP A 50 -7.495 -0.150 3.608 1.00 5.34 H new ATOM 0 HB3 ASP A 50 -8.517 0.657 2.435 1.00 5.34 H new ATOM 779 N TYR A 51 -7.607 3.464 4.414 1.00 72.23 N ATOM 780 CA TYR A 51 -7.949 4.073 5.693 1.00 31.21 C ATOM 781 C TYR A 51 -9.456 4.280 5.812 1.00 20.14 C ATOM 782 O TYR A 51 -10.044 5.084 5.088 1.00 1.31 O ATOM 783 CB TYR A 51 -7.225 5.411 5.855 1.00 21.34 C ATOM 784 CG TYR A 51 -7.321 5.986 7.250 1.00 34.24 C ATOM 785 CD1 TYR A 51 -6.889 5.261 8.354 1.00 43.05 C ATOM 786 CD2 TYR A 51 -7.846 7.255 7.465 1.00 71.22 C ATOM 787 CE1 TYR A 51 -6.976 5.782 9.630 1.00 23.32 C ATOM 788 CE2 TYR A 51 -7.936 7.784 8.738 1.00 43.03 C ATOM 789 CZ TYR A 51 -7.498 7.045 9.817 1.00 75.34 C ATOM 790 OH TYR A 51 -7.587 7.569 11.086 1.00 33.33 O ATOM 0 H TYR A 51 -7.840 4.034 3.600 1.00 72.23 H new ATOM 0 HA TYR A 51 -7.629 3.396 6.486 1.00 31.21 H new ATOM 0 HB2 TYR A 51 -6.174 5.280 5.597 1.00 21.34 H new ATOM 0 HB3 TYR A 51 -7.640 6.127 5.146 1.00 21.34 H new ATOM 0 HD1 TYR A 51 -6.478 4.273 8.212 1.00 43.05 H new ATOM 0 HD2 TYR A 51 -8.189 7.837 6.623 1.00 71.22 H new ATOM 0 HE1 TYR A 51 -6.637 5.204 10.477 1.00 23.32 H new ATOM 0 HE2 TYR A 51 -8.347 8.771 8.888 1.00 43.03 H new ATOM 0 HH TYR A 51 -7.976 8.467 11.042 1.00 33.33 H new ATOM 800 N CYS A 52 -10.077 3.549 6.732 1.00 22.41 N ATOM 801 CA CYS A 52 -11.514 3.650 6.948 1.00 32.44 C ATOM 802 C CYS A 52 -11.826 3.901 8.421 1.00 0.02 C ATOM 803 O CYS A 52 -11.152 3.377 9.306 1.00 30.44 O ATOM 804 CB CYS A 52 -12.213 2.372 6.479 1.00 53.51 C ATOM 805 SG CYS A 52 -13.921 2.631 5.897 1.00 71.41 S ATOM 0 H CYS A 52 -9.606 2.879 7.340 1.00 22.41 H new ATOM 0 HA CYS A 52 -11.885 4.494 6.366 1.00 32.44 H new ATOM 0 HB2 CYS A 52 -11.630 1.926 5.674 1.00 53.51 H new ATOM 0 HB3 CYS A 52 -12.225 1.655 7.300 1.00 53.51 H new ATOM 0 HG CYS A 52 -14.428 1.495 5.520 1.00 71.41 H new