USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 593 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 39 HIS : no HE2:sc= -0.318 K(o=-2.8,f=-5.7!) USER MOD Set 1.2: A 63 HIS : no HD1:sc= -2.52 K(o=-2.8,f=-4.8!) USER MOD Set 2.1: A 49 GLN : amide:sc= 0.0383 K(o=0.092,f=-1.4) USER MOD Set 2.2: A 57 ASN : amide:sc= 0.0538 K(o=0.092,f=-1.4) USER MOD Set 3.1: A 21 THR OG1 : rot -100:sc= -0.154 USER MOD Set 3.2: A 33 THR OG1 : rot -100:sc= 0.269 USER MOD Set 4.1: A 26 HIS : no HE2:sc= -0.807 K(o=1.7,f=-0.43!) USER MOD Set 4.2: A 30 TYR OH : rot -51:sc= 0.702 USER MOD Set 4.3: A 71 SER OG : rot -83:sc= 1.85 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0382 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00788 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -1.84 K(o=-1.8,f=-4.6!) USER MOD Single : A 16 ASN : amide:sc= 0.81 K(o=0.81,f=-0.006) USER MOD Single : A 17 HIS : no HD1:sc= -0.234 X(o=-0.23,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 15:sc= 0.272 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 1.27 (180deg=1.25) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0834 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0753 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -0.438 X(o=-0.44,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.135 -1.400 0.774 1.00 1.34 N ATOM 66 CA LYS A 5 -13.861 -0.715 -0.278 1.00 0.68 C ATOM 67 C LYS A 5 -13.335 -1.170 -1.641 1.00 0.87 C ATOM 68 O LYS A 5 -13.006 -0.319 -2.451 1.00 1.84 O ATOM 69 CB LYS A 5 -13.727 0.800 -0.090 1.00 1.27 C ATOM 70 CG LYS A 5 -14.710 1.564 -0.990 1.00 2.11 C ATOM 71 CD LYS A 5 -15.956 1.946 -0.200 1.00 2.44 C ATOM 72 CE LYS A 5 -16.995 2.510 -1.169 1.00 3.73 C ATOM 73 NZ LYS A 5 -18.263 2.810 -0.475 1.00 4.47 N ATOM 0 HA LYS A 5 -14.921 -0.964 -0.229 1.00 0.68 H new ATOM 0 HB2 LYS A 5 -13.911 1.057 0.953 1.00 1.27 H new ATOM 0 HB3 LYS A 5 -12.707 1.108 -0.319 1.00 1.27 H new ATOM 0 HG2 LYS A 5 -14.232 2.460 -1.385 1.00 2.11 H new ATOM 0 HG3 LYS A 5 -14.987 0.947 -1.845 1.00 2.11 H new ATOM 0 HD2 LYS A 5 -16.356 1.075 0.319 1.00 2.44 H new ATOM 0 HD3 LYS A 5 -15.709 2.685 0.562 1.00 2.44 H new ATOM 0 HE2 LYS A 5 -16.608 3.417 -1.634 1.00 3.73 H new ATOM 0 HE3 LYS A 5 -17.176 1.793 -1.970 1.00 3.73 H new ATOM 0 HZ1 LYS A 5 -18.950 3.191 -1.156 1.00 4.47 H new ATOM 0 HZ2 LYS A 5 -18.642 1.939 -0.052 1.00 4.47 H new ATOM 0 HZ3 LYS A 5 -18.092 3.512 0.273 1.00 4.47 H new ATOM 87 N TYR A 6 -13.240 -2.494 -1.851 1.00 0.67 N ATOM 88 CA TYR A 6 -12.963 -3.203 -3.091 1.00 0.60 C ATOM 89 C TYR A 6 -12.711 -2.238 -4.238 1.00 0.53 C ATOM 90 O TYR A 6 -13.654 -1.749 -4.851 1.00 0.63 O ATOM 91 CB TYR A 6 -14.130 -4.133 -3.443 1.00 0.68 C ATOM 92 CG TYR A 6 -14.106 -5.462 -2.717 1.00 0.83 C ATOM 93 CD1 TYR A 6 -13.141 -6.418 -3.082 1.00 2.20 C ATOM 94 CD2 TYR A 6 -15.058 -5.765 -1.725 1.00 1.83 C ATOM 95 CE1 TYR A 6 -13.149 -7.689 -2.494 1.00 2.44 C ATOM 96 CE2 TYR A 6 -15.063 -7.038 -1.122 1.00 1.98 C ATOM 97 CZ TYR A 6 -14.109 -8.008 -1.511 1.00 1.53 C ATOM 98 OH TYR A 6 -14.102 -9.242 -0.936 1.00 1.95 O ATOM 0 H TYR A 6 -13.369 -3.147 -1.078 1.00 0.67 H new ATOM 0 HA TYR A 6 -12.061 -3.795 -2.939 1.00 0.60 H new ATOM 0 HB2 TYR A 6 -15.067 -3.624 -3.215 1.00 0.68 H new ATOM 0 HB3 TYR A 6 -14.121 -4.318 -4.517 1.00 0.68 H new ATOM 0 HD1 TYR A 6 -12.391 -6.171 -3.819 1.00 2.20 H new ATOM 0 HD2 TYR A 6 -15.783 -5.022 -1.427 1.00 1.83 H new ATOM 0 HE1 TYR A 6 -12.419 -8.426 -2.794 1.00 2.44 H new ATOM 0 HE2 TYR A 6 -15.795 -7.274 -0.363 1.00 1.98 H new ATOM 0 HH TYR A 6 -14.826 -9.301 -0.278 1.00 1.95 H new ATOM 108 N TYR A 7 -11.445 -1.938 -4.504 1.00 0.42 N ATOM 109 CA TYR A 7 -11.054 -0.979 -5.493 1.00 0.40 C ATOM 110 C TYR A 7 -10.527 -1.732 -6.702 1.00 0.42 C ATOM 111 O TYR A 7 -9.963 -2.819 -6.579 1.00 0.47 O ATOM 112 CB TYR A 7 -9.989 -0.092 -4.863 1.00 0.38 C ATOM 113 CG TYR A 7 -10.558 0.970 -3.939 1.00 0.43 C ATOM 114 CD1 TYR A 7 -11.452 1.938 -4.436 1.00 1.50 C ATOM 115 CD2 TYR A 7 -10.226 0.977 -2.575 1.00 1.91 C ATOM 116 CE1 TYR A 7 -12.000 2.919 -3.591 1.00 1.48 C ATOM 117 CE2 TYR A 7 -10.790 1.939 -1.718 1.00 2.01 C ATOM 118 CZ TYR A 7 -11.663 2.923 -2.220 1.00 0.70 C ATOM 119 OH TYR A 7 -12.162 3.870 -1.376 1.00 0.88 O ATOM 0 H TYR A 7 -10.657 -2.371 -4.021 1.00 0.42 H new ATOM 0 HA TYR A 7 -11.883 -0.354 -5.824 1.00 0.40 H new ATOM 0 HB2 TYR A 7 -9.293 -0.715 -4.302 1.00 0.38 H new ATOM 0 HB3 TYR A 7 -9.417 0.394 -5.654 1.00 0.38 H new ATOM 0 HD1 TYR A 7 -11.721 1.927 -5.482 1.00 1.50 H new ATOM 0 HD2 TYR A 7 -9.537 0.243 -2.184 1.00 1.91 H new ATOM 0 HE1 TYR A 7 -12.674 3.664 -3.988 1.00 1.48 H new ATOM 0 HE2 TYR A 7 -10.551 1.923 -0.665 1.00 2.01 H new ATOM 0 HH TYR A 7 -11.822 3.713 -0.470 1.00 0.88 H new ATOM 129 N THR A 8 -10.742 -1.158 -7.877 1.00 0.43 N ATOM 130 CA THR A 8 -10.296 -1.746 -9.123 1.00 0.50 C ATOM 131 C THR A 8 -8.852 -1.326 -9.343 1.00 0.50 C ATOM 132 O THR A 8 -8.409 -0.323 -8.779 1.00 0.55 O ATOM 133 CB THR A 8 -11.184 -1.219 -10.255 1.00 0.58 C ATOM 134 OG1 THR A 8 -11.114 0.193 -10.284 1.00 0.71 O ATOM 135 CG2 THR A 8 -12.639 -1.643 -10.051 1.00 0.66 C ATOM 0 H THR A 8 -11.232 -0.270 -7.989 1.00 0.43 H new ATOM 0 HA THR A 8 -10.362 -2.834 -9.098 1.00 0.50 H new ATOM 0 HB THR A 8 -10.827 -1.636 -11.197 1.00 0.58 H new ATOM 0 HG1 THR A 8 -11.680 0.534 -11.008 1.00 0.71 H new ATOM 0 HG21 THR A 8 -13.249 -1.256 -10.868 1.00 0.66 H new ATOM 0 HG22 THR A 8 -12.702 -2.731 -10.035 1.00 0.66 H new ATOM 0 HG23 THR A 8 -13.005 -1.244 -9.105 1.00 0.66 H new ATOM 143 N LEU A 9 -8.128 -2.035 -10.216 1.00 0.52 N ATOM 144 CA LEU A 9 -6.741 -1.685 -10.510 1.00 0.53 C ATOM 145 C LEU A 9 -6.644 -0.217 -10.901 1.00 0.49 C ATOM 146 O LEU A 9 -5.713 0.458 -10.477 1.00 0.48 O ATOM 147 CB LEU A 9 -6.108 -2.545 -11.611 1.00 0.66 C ATOM 148 CG LEU A 9 -5.974 -4.044 -11.300 1.00 0.77 C ATOM 149 CD1 LEU A 9 -5.699 -4.323 -9.818 1.00 0.89 C ATOM 150 CD2 LEU A 9 -7.214 -4.794 -11.771 1.00 1.01 C ATOM 0 H LEU A 9 -8.478 -2.846 -10.725 1.00 0.52 H new ATOM 0 HA LEU A 9 -6.181 -1.879 -9.595 1.00 0.53 H new ATOM 0 HB2 LEU A 9 -6.702 -2.434 -12.518 1.00 0.66 H new ATOM 0 HB3 LEU A 9 -5.116 -2.149 -11.829 1.00 0.66 H new ATOM 0 HG LEU A 9 -5.105 -4.407 -11.849 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.614 -5.398 -9.660 1.00 0.89 H new ATOM 0 HD12 LEU A 9 -4.768 -3.838 -9.523 1.00 0.89 H new ATOM 0 HD13 LEU A 9 -6.519 -3.931 -9.216 1.00 0.89 H new ATOM 0 HD21 LEU A 9 -7.106 -5.855 -11.544 1.00 1.01 H new ATOM 0 HD22 LEU A 9 -8.093 -4.402 -11.259 1.00 1.01 H new ATOM 0 HD23 LEU A 9 -7.332 -4.663 -12.847 1.00 1.01 H new ATOM 162 N GLU A 10 -7.616 0.272 -11.673 1.00 0.58 N ATOM 163 CA GLU A 10 -7.643 1.654 -12.116 1.00 0.65 C ATOM 164 C GLU A 10 -7.607 2.599 -10.921 1.00 0.61 C ATOM 165 O GLU A 10 -6.788 3.509 -10.903 1.00 0.68 O ATOM 166 CB GLU A 10 -8.885 1.913 -12.985 1.00 0.85 C ATOM 167 CG GLU A 10 -8.506 2.693 -14.246 1.00 1.54 C ATOM 168 CD GLU A 10 -7.733 1.791 -15.212 1.00 2.00 C ATOM 169 OE1 GLU A 10 -8.401 1.106 -16.017 1.00 2.38 O ATOM 170 OE2 GLU A 10 -6.488 1.758 -15.096 1.00 3.58 O ATOM 0 H GLU A 10 -8.404 -0.285 -12.005 1.00 0.58 H new ATOM 0 HA GLU A 10 -6.757 1.843 -12.723 1.00 0.65 H new ATOM 0 HB2 GLU A 10 -9.346 0.965 -13.262 1.00 0.85 H new ATOM 0 HB3 GLU A 10 -9.625 2.473 -12.413 1.00 0.85 H new ATOM 0 HG2 GLU A 10 -9.405 3.073 -14.732 1.00 1.54 H new ATOM 0 HG3 GLU A 10 -7.898 3.558 -13.979 1.00 1.54 H new ATOM 177 N GLU A 11 -8.437 2.368 -9.898 1.00 0.60 N ATOM 178 CA GLU A 11 -8.460 3.218 -8.720 1.00 0.63 C ATOM 179 C GLU A 11 -7.086 3.232 -8.070 1.00 0.51 C ATOM 180 O GLU A 11 -6.570 4.288 -7.720 1.00 0.56 O ATOM 181 CB GLU A 11 -9.511 2.702 -7.734 1.00 0.77 C ATOM 182 CG GLU A 11 -10.917 3.171 -8.099 1.00 1.21 C ATOM 183 CD GLU A 11 -11.065 4.685 -7.901 1.00 1.08 C ATOM 184 OE1 GLU A 11 -11.297 5.094 -6.742 1.00 2.40 O ATOM 185 OE2 GLU A 11 -10.920 5.420 -8.904 1.00 1.44 O ATOM 0 H GLU A 11 -9.101 1.594 -9.870 1.00 0.60 H new ATOM 0 HA GLU A 11 -8.720 4.236 -9.011 1.00 0.63 H new ATOM 0 HB2 GLU A 11 -9.486 1.612 -7.715 1.00 0.77 H new ATOM 0 HB3 GLU A 11 -9.264 3.044 -6.729 1.00 0.77 H new ATOM 0 HG2 GLU A 11 -11.131 2.915 -9.137 1.00 1.21 H new ATOM 0 HG3 GLU A 11 -11.649 2.648 -7.484 1.00 1.21 H new ATOM 192 N ILE A 12 -6.430 2.082 -7.951 1.00 0.42 N ATOM 193 CA ILE A 12 -5.121 2.075 -7.320 1.00 0.46 C ATOM 194 C ILE A 12 -4.113 2.859 -8.168 1.00 0.41 C ATOM 195 O ILE A 12 -3.280 3.594 -7.636 1.00 0.48 O ATOM 196 CB ILE A 12 -4.687 0.629 -7.083 1.00 0.54 C ATOM 197 CG1 ILE A 12 -5.694 -0.049 -6.150 1.00 0.59 C ATOM 198 CG2 ILE A 12 -3.288 0.574 -6.468 1.00 0.69 C ATOM 199 CD1 ILE A 12 -6.147 -1.406 -6.690 1.00 0.91 C ATOM 0 H ILE A 12 -6.770 1.175 -8.271 1.00 0.42 H new ATOM 0 HA ILE A 12 -5.168 2.575 -6.352 1.00 0.46 H new ATOM 0 HB ILE A 12 -4.657 0.107 -8.039 1.00 0.54 H new ATOM 0 HG12 ILE A 12 -5.245 -0.181 -5.166 1.00 0.59 H new ATOM 0 HG13 ILE A 12 -6.561 0.598 -6.020 1.00 0.59 H new ATOM 0 HG21 ILE A 12 -3.001 -0.465 -6.309 1.00 0.69 H new ATOM 0 HG22 ILE A 12 -2.575 1.048 -7.143 1.00 0.69 H new ATOM 0 HG23 ILE A 12 -3.289 1.100 -5.514 1.00 0.69 H new ATOM 0 HD11 ILE A 12 -6.861 -1.853 -5.998 1.00 0.91 H new ATOM 0 HD12 ILE A 12 -6.620 -1.271 -7.663 1.00 0.91 H new ATOM 0 HD13 ILE A 12 -5.283 -2.063 -6.795 1.00 0.91 H new ATOM 211 N LYS A 13 -4.221 2.756 -9.493 1.00 0.37 N ATOM 212 CA LYS A 13 -3.394 3.505 -10.431 1.00 0.45 C ATOM 213 C LYS A 13 -3.915 4.934 -10.644 1.00 0.52 C ATOM 214 O LYS A 13 -3.331 5.682 -11.422 1.00 0.84 O ATOM 215 CB LYS A 13 -3.297 2.735 -11.759 1.00 0.57 C ATOM 216 CG LYS A 13 -2.315 1.551 -11.699 1.00 0.96 C ATOM 217 CD LYS A 13 -2.961 0.173 -11.504 1.00 1.12 C ATOM 218 CE LYS A 13 -1.980 -0.897 -12.003 1.00 2.09 C ATOM 219 NZ LYS A 13 -1.690 -1.942 -10.998 1.00 3.67 N ATOM 0 H LYS A 13 -4.895 2.141 -9.948 1.00 0.37 H new ATOM 0 HA LYS A 13 -2.395 3.604 -10.006 1.00 0.45 H new ATOM 0 HB2 LYS A 13 -4.286 2.366 -12.031 1.00 0.57 H new ATOM 0 HB3 LYS A 13 -2.984 3.420 -12.547 1.00 0.57 H new ATOM 0 HG2 LYS A 13 -1.734 1.535 -12.621 1.00 0.96 H new ATOM 0 HG3 LYS A 13 -1.613 1.724 -10.883 1.00 0.96 H new ATOM 0 HD2 LYS A 13 -3.197 0.010 -10.452 1.00 1.12 H new ATOM 0 HD3 LYS A 13 -3.900 0.113 -12.054 1.00 1.12 H new ATOM 0 HE2 LYS A 13 -2.390 -1.367 -12.897 1.00 2.09 H new ATOM 0 HE3 LYS A 13 -1.047 -0.416 -12.296 1.00 2.09 H new ATOM 0 HZ1 LYS A 13 -1.022 -2.632 -11.398 1.00 3.67 H new ATOM 0 HZ2 LYS A 13 -1.271 -1.504 -10.153 1.00 3.67 H new ATOM 0 HZ3 LYS A 13 -2.572 -2.426 -10.736 1.00 3.67 H new ATOM 233 N LYS A 14 -4.977 5.346 -9.949 1.00 0.47 N ATOM 234 CA LYS A 14 -5.524 6.696 -10.000 1.00 0.60 C ATOM 235 C LYS A 14 -4.954 7.541 -8.865 1.00 0.59 C ATOM 236 O LYS A 14 -5.076 8.766 -8.892 1.00 0.89 O ATOM 237 CB LYS A 14 -7.052 6.598 -9.887 1.00 0.75 C ATOM 238 CG LYS A 14 -7.789 7.927 -10.104 1.00 1.51 C ATOM 239 CD LYS A 14 -8.767 8.223 -8.958 1.00 2.93 C ATOM 240 CE LYS A 14 -8.697 9.705 -8.598 1.00 4.49 C ATOM 241 NZ LYS A 14 -9.326 9.949 -7.286 1.00 6.09 N ATOM 0 H LYS A 14 -5.492 4.730 -9.319 1.00 0.47 H new ATOM 0 HA LYS A 14 -5.253 7.177 -10.940 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -7.413 5.873 -10.617 1.00 0.75 H new ATOM 0 HB3 LYS A 14 -7.307 6.211 -8.900 1.00 0.75 H new ATOM 0 HG2 LYS A 14 -7.064 8.737 -10.183 1.00 1.51 H new ATOM 0 HG3 LYS A 14 -8.333 7.892 -11.048 1.00 1.51 H new ATOM 0 HD2 LYS A 14 -9.782 7.957 -9.254 1.00 2.93 H new ATOM 0 HD3 LYS A 14 -8.519 7.615 -8.088 1.00 2.93 H new ATOM 0 HE2 LYS A 14 -7.657 10.031 -8.575 1.00 4.49 H new ATOM 0 HE3 LYS A 14 -9.200 10.295 -9.364 1.00 4.49 H new ATOM 0 HZ1 LYS A 14 -9.269 10.962 -7.057 1.00 6.09 H new ATOM 0 HZ2 LYS A 14 -10.324 9.657 -7.320 1.00 6.09 H new ATOM 0 HZ3 LYS A 14 -8.829 9.401 -6.555 1.00 6.09 H new ATOM 255 N HIS A 15 -4.340 6.922 -7.854 1.00 0.50 N ATOM 256 CA HIS A 15 -3.679 7.696 -6.825 1.00 0.73 C ATOM 257 C HIS A 15 -2.204 7.794 -7.179 1.00 1.17 C ATOM 258 O HIS A 15 -1.886 8.309 -8.239 1.00 2.81 O ATOM 259 CB HIS A 15 -3.971 7.136 -5.444 1.00 0.94 C ATOM 260 CG HIS A 15 -5.442 7.059 -5.146 1.00 0.88 C ATOM 261 ND1 HIS A 15 -6.225 8.095 -4.686 1.00 1.17 N ATOM 262 CD2 HIS A 15 -6.244 5.960 -5.299 1.00 0.85 C ATOM 263 CE1 HIS A 15 -7.471 7.618 -4.535 1.00 1.22 C ATOM 264 NE2 HIS A 15 -7.537 6.344 -4.933 1.00 1.01 N ATOM 0 H HIS A 15 -4.292 5.910 -7.735 1.00 0.50 H new ATOM 0 HA HIS A 15 -4.069 8.713 -6.783 1.00 0.73 H new ATOM 0 HB2 HIS A 15 -3.536 6.140 -5.361 1.00 0.94 H new ATOM 0 HB3 HIS A 15 -3.485 7.760 -4.694 1.00 0.94 H new ATOM 0 HD2 HIS A 15 -5.936 4.982 -5.638 1.00 0.85 H new ATOM 0 HE1 HIS A 15 -8.304 8.185 -4.146 1.00 1.22 H new ATOM 0 HE2 HIS A 15 -8.374 5.761 -4.964 1.00 1.01 H new ATOM 272 N ASN A 16 -1.297 7.358 -6.302 1.00 0.75 N ATOM 273 CA ASN A 16 0.156 7.508 -6.433 1.00 0.75 C ATOM 274 C ASN A 16 0.656 8.909 -6.089 1.00 1.03 C ATOM 275 O ASN A 16 1.851 9.120 -5.899 1.00 2.02 O ATOM 276 CB ASN A 16 0.697 6.999 -7.795 1.00 0.81 C ATOM 277 CG ASN A 16 1.374 8.081 -8.645 1.00 2.02 C ATOM 278 OD1 ASN A 16 2.593 8.175 -8.690 1.00 3.07 O ATOM 279 ND2 ASN A 16 0.617 8.919 -9.338 1.00 2.92 N ATOM 0 H ASN A 16 -1.564 6.871 -5.446 1.00 0.75 H new ATOM 0 HA ASN A 16 0.580 6.851 -5.674 1.00 0.75 H new ATOM 0 HB2 ASN A 16 1.411 6.196 -7.613 1.00 0.81 H new ATOM 0 HB3 ASN A 16 -0.128 6.569 -8.363 1.00 0.81 H new ATOM 0 HD21 ASN A 16 1.050 9.644 -9.910 1.00 2.92 H new ATOM 0 HD22 ASN A 16 -0.399 8.839 -9.299 1.00 2.92 H new ATOM 286 N HIS A 17 -0.249 9.869 -5.937 1.00 0.63 N ATOM 287 CA HIS A 17 0.139 11.234 -5.678 1.00 0.90 C ATOM 288 C HIS A 17 0.283 11.409 -4.169 1.00 1.22 C ATOM 289 O HIS A 17 -0.082 10.521 -3.392 1.00 2.40 O ATOM 290 CB HIS A 17 -0.904 12.162 -6.305 1.00 0.96 C ATOM 291 CG HIS A 17 -0.948 12.024 -7.810 1.00 1.48 C ATOM 292 ND1 HIS A 17 -0.075 12.612 -8.702 1.00 2.80 N ATOM 293 CD2 HIS A 17 -1.817 11.249 -8.533 1.00 1.73 C ATOM 294 CE1 HIS A 17 -0.417 12.195 -9.935 1.00 3.80 C ATOM 295 NE2 HIS A 17 -1.466 11.363 -9.880 1.00 3.17 N ATOM 0 H HIS A 17 -1.256 9.718 -5.990 1.00 0.63 H new ATOM 0 HA HIS A 17 1.100 11.487 -6.127 1.00 0.90 H new ATOM 0 HB2 HIS A 17 -1.887 11.936 -5.891 1.00 0.96 H new ATOM 0 HB3 HIS A 17 -0.676 13.195 -6.041 1.00 0.96 H new ATOM 0 HD2 HIS A 17 -2.627 10.657 -8.133 1.00 1.73 H new ATOM 0 HE1 HIS A 17 0.085 12.490 -10.844 1.00 3.80 H new ATOM 0 HE2 HIS A 17 -1.920 10.902 -10.669 1.00 3.17 H new ATOM 303 N SER A 18 0.809 12.561 -3.751 1.00 1.00 N ATOM 304 CA SER A 18 1.012 12.898 -2.348 1.00 1.16 C ATOM 305 C SER A 18 -0.323 13.324 -1.723 1.00 1.11 C ATOM 306 O SER A 18 -0.497 14.473 -1.324 1.00 2.03 O ATOM 307 CB SER A 18 2.092 13.989 -2.250 1.00 1.46 C ATOM 308 OG SER A 18 2.890 13.759 -1.111 1.00 2.57 O ATOM 0 H SER A 18 1.110 13.296 -4.391 1.00 1.00 H new ATOM 0 HA SER A 18 1.364 12.033 -1.785 1.00 1.16 H new ATOM 0 HB2 SER A 18 2.711 13.985 -3.147 1.00 1.46 H new ATOM 0 HB3 SER A 18 1.626 14.972 -2.188 1.00 1.46 H new ATOM 0 HG SER A 18 3.579 14.453 -1.049 1.00 2.57 H new ATOM 314 N LYS A 19 -1.304 12.419 -1.704 1.00 1.09 N ATOM 315 CA LYS A 19 -2.648 12.685 -1.194 1.00 1.14 C ATOM 316 C LYS A 19 -3.361 11.404 -0.765 1.00 1.17 C ATOM 317 O LYS A 19 -4.101 11.448 0.209 1.00 1.65 O ATOM 318 CB LYS A 19 -3.497 13.395 -2.263 1.00 1.64 C ATOM 319 CG LYS A 19 -4.381 14.485 -1.637 1.00 2.27 C ATOM 320 CD LYS A 19 -3.547 15.730 -1.290 1.00 2.47 C ATOM 321 CE LYS A 19 -4.147 17.010 -1.877 1.00 3.63 C ATOM 322 NZ LYS A 19 -5.102 17.667 -0.960 1.00 4.54 N ATOM 0 H LYS A 19 -1.184 11.466 -2.048 1.00 1.09 H new ATOM 0 HA LYS A 19 -2.534 13.326 -0.320 1.00 1.14 H new ATOM 0 HB2 LYS A 19 -2.844 13.840 -3.014 1.00 1.64 H new ATOM 0 HB3 LYS A 19 -4.123 12.666 -2.777 1.00 1.64 H new ATOM 0 HG2 LYS A 19 -5.177 14.756 -2.330 1.00 2.27 H new ATOM 0 HG3 LYS A 19 -4.859 14.099 -0.737 1.00 2.27 H new ATOM 0 HD2 LYS A 19 -3.476 15.827 -0.207 1.00 2.47 H new ATOM 0 HD3 LYS A 19 -2.532 15.601 -1.665 1.00 2.47 H new ATOM 0 HE2 LYS A 19 -3.343 17.706 -2.117 1.00 3.63 H new ATOM 0 HE3 LYS A 19 -4.653 16.773 -2.813 1.00 3.63 H new ATOM 0 HZ1 LYS A 19 -5.477 18.527 -1.408 1.00 4.54 H new ATOM 0 HZ2 LYS A 19 -5.886 17.016 -0.750 1.00 4.54 H new ATOM 0 HZ3 LYS A 19 -4.616 17.920 -0.076 1.00 4.54 H new ATOM 336 N SER A 20 -3.147 10.303 -1.496 1.00 1.04 N ATOM 337 CA SER A 20 -3.649 8.973 -1.180 1.00 1.10 C ATOM 338 C SER A 20 -2.670 7.953 -1.758 1.00 1.10 C ATOM 339 O SER A 20 -2.999 7.202 -2.665 1.00 1.82 O ATOM 340 CB SER A 20 -5.040 8.801 -1.791 1.00 1.47 C ATOM 341 OG SER A 20 -6.021 9.498 -1.054 1.00 2.04 O ATOM 0 H SER A 20 -2.598 10.322 -2.355 1.00 1.04 H new ATOM 0 HA SER A 20 -3.731 8.829 -0.103 1.00 1.10 H new ATOM 0 HB2 SER A 20 -5.033 9.161 -2.820 1.00 1.47 H new ATOM 0 HB3 SER A 20 -5.294 7.742 -1.826 1.00 1.47 H new ATOM 0 HG SER A 20 -5.585 10.129 -0.444 1.00 2.04 H new ATOM 347 N THR A 21 -1.420 7.965 -1.310 1.00 0.51 N ATOM 348 CA THR A 21 -0.393 7.020 -1.698 1.00 0.38 C ATOM 349 C THR A 21 -0.871 5.598 -1.457 1.00 0.32 C ATOM 350 O THR A 21 -0.758 5.089 -0.348 1.00 0.40 O ATOM 351 CB THR A 21 0.843 7.334 -0.859 1.00 0.43 C ATOM 352 OG1 THR A 21 1.136 8.709 -1.011 1.00 0.86 O ATOM 353 CG2 THR A 21 2.046 6.489 -1.260 1.00 0.36 C ATOM 0 H THR A 21 -1.087 8.661 -0.642 1.00 0.51 H new ATOM 0 HA THR A 21 -0.160 7.105 -2.760 1.00 0.38 H new ATOM 0 HB THR A 21 0.631 7.094 0.183 1.00 0.43 H new ATOM 0 HG1 THR A 21 1.863 8.819 -1.659 1.00 0.86 H new ATOM 0 HG21 THR A 21 2.899 6.750 -0.634 1.00 0.36 H new ATOM 0 HG22 THR A 21 1.809 5.433 -1.128 1.00 0.36 H new ATOM 0 HG23 THR A 21 2.291 6.678 -2.305 1.00 0.36 H new ATOM 361 N TRP A 22 -1.435 4.950 -2.471 1.00 0.33 N ATOM 362 CA TRP A 22 -1.854 3.572 -2.330 1.00 0.36 C ATOM 363 C TRP A 22 -0.731 2.676 -2.783 1.00 0.35 C ATOM 364 O TRP A 22 0.211 3.150 -3.409 1.00 0.36 O ATOM 365 CB TRP A 22 -3.116 3.326 -3.144 1.00 0.47 C ATOM 366 CG TRP A 22 -4.332 3.954 -2.559 1.00 0.48 C ATOM 367 CD1 TRP A 22 -4.369 4.847 -1.548 1.00 0.48 C ATOM 368 CD2 TRP A 22 -5.714 3.727 -2.925 1.00 0.54 C ATOM 369 NE1 TRP A 22 -5.664 5.233 -1.303 1.00 0.54 N ATOM 370 CE2 TRP A 22 -6.539 4.612 -2.172 1.00 0.58 C ATOM 371 CE3 TRP A 22 -6.336 2.848 -3.828 1.00 0.62 C ATOM 372 CZ2 TRP A 22 -7.924 4.676 -2.376 1.00 0.70 C ATOM 373 CZ3 TRP A 22 -7.718 2.904 -4.045 1.00 0.71 C ATOM 374 CH2 TRP A 22 -8.505 3.833 -3.342 1.00 0.75 C ATOM 0 H TRP A 22 -1.609 5.358 -3.390 1.00 0.33 H new ATOM 0 HA TRP A 22 -2.084 3.353 -1.287 1.00 0.36 H new ATOM 0 HB2 TRP A 22 -2.968 3.710 -4.153 1.00 0.47 H new ATOM 0 HB3 TRP A 22 -3.278 2.252 -3.232 1.00 0.47 H new ATOM 0 HD1 TRP A 22 -3.505 5.206 -1.009 1.00 0.48 H new ATOM 0 HE1 TRP A 22 -5.943 5.891 -0.575 1.00 0.54 H new ATOM 0 HE3 TRP A 22 -5.741 2.121 -4.361 1.00 0.62 H new ATOM 0 HZ2 TRP A 22 -8.534 5.359 -1.803 1.00 0.70 H new ATOM 0 HZ3 TRP A 22 -8.180 2.233 -4.753 1.00 0.71 H new ATOM 0 HH2 TRP A 22 -9.564 3.900 -3.545 1.00 0.75 H new ATOM 385 N LEU A 23 -0.840 1.386 -2.491 1.00 0.42 N ATOM 386 CA LEU A 23 0.077 0.361 -2.950 1.00 0.48 C ATOM 387 C LEU A 23 -0.513 -0.993 -2.568 1.00 0.63 C ATOM 388 O LEU A 23 -1.435 -1.053 -1.753 1.00 0.76 O ATOM 389 CB LEU A 23 1.478 0.619 -2.372 1.00 0.44 C ATOM 390 CG LEU A 23 1.532 0.914 -0.863 1.00 0.51 C ATOM 391 CD1 LEU A 23 1.505 -0.375 -0.060 1.00 0.73 C ATOM 392 CD2 LEU A 23 2.838 1.651 -0.561 1.00 0.59 C ATOM 0 H LEU A 23 -1.593 1.017 -1.910 1.00 0.42 H new ATOM 0 HA LEU A 23 0.201 0.376 -4.033 1.00 0.48 H new ATOM 0 HB2 LEU A 23 2.101 -0.252 -2.576 1.00 0.44 H new ATOM 0 HB3 LEU A 23 1.922 1.460 -2.904 1.00 0.44 H new ATOM 0 HG LEU A 23 0.667 1.517 -0.588 1.00 0.51 H new ATOM 0 HD11 LEU A 23 1.544 -0.142 1.004 1.00 0.73 H new ATOM 0 HD12 LEU A 23 0.587 -0.921 -0.278 1.00 0.73 H new ATOM 0 HD13 LEU A 23 2.365 -0.989 -0.329 1.00 0.73 H new ATOM 0 HD21 LEU A 23 2.894 1.869 0.505 1.00 0.59 H new ATOM 0 HD22 LEU A 23 3.683 1.026 -0.849 1.00 0.59 H new ATOM 0 HD23 LEU A 23 2.868 2.584 -1.124 1.00 0.59 H new ATOM 404 N ILE A 24 0.010 -2.079 -3.128 1.00 0.65 N ATOM 405 CA ILE A 24 -0.521 -3.415 -2.920 1.00 0.74 C ATOM 406 C ILE A 24 0.597 -4.234 -2.285 1.00 0.75 C ATOM 407 O ILE A 24 1.619 -4.429 -2.940 1.00 0.69 O ATOM 408 CB ILE A 24 -0.899 -4.055 -4.273 1.00 0.70 C ATOM 409 CG1 ILE A 24 -1.795 -3.163 -5.140 1.00 0.70 C ATOM 410 CG2 ILE A 24 -1.518 -5.449 -4.062 1.00 0.81 C ATOM 411 CD1 ILE A 24 -3.048 -2.711 -4.403 1.00 2.25 C ATOM 0 H ILE A 24 0.822 -2.053 -3.744 1.00 0.65 H new ATOM 0 HA ILE A 24 -1.411 -3.382 -2.292 1.00 0.74 H new ATOM 0 HB ILE A 24 0.029 -4.169 -4.833 1.00 0.70 H new ATOM 0 HG12 ILE A 24 -1.230 -2.288 -5.462 1.00 0.70 H new ATOM 0 HG13 ILE A 24 -2.082 -3.706 -6.040 1.00 0.70 H new ATOM 0 HG21 ILE A 24 -1.777 -5.882 -5.028 1.00 0.81 H new ATOM 0 HG22 ILE A 24 -0.799 -6.094 -3.556 1.00 0.81 H new ATOM 0 HG23 ILE A 24 -2.417 -5.359 -3.452 1.00 0.81 H new ATOM 0 HD11 ILE A 24 -3.649 -2.082 -5.059 1.00 2.25 H new ATOM 0 HD12 ILE A 24 -3.629 -3.583 -4.104 1.00 2.25 H new ATOM 0 HD13 ILE A 24 -2.764 -2.143 -3.517 1.00 2.25 H new ATOM 423 N LEU A 25 0.459 -4.739 -1.054 1.00 0.97 N ATOM 424 CA LEU A 25 1.521 -5.552 -0.442 1.00 1.12 C ATOM 425 C LEU A 25 1.191 -7.029 -0.354 1.00 1.65 C ATOM 426 O LEU A 25 1.969 -7.758 0.249 1.00 3.38 O ATOM 427 CB LEU A 25 1.934 -5.039 0.936 1.00 1.18 C ATOM 428 CG LEU A 25 2.342 -3.579 0.878 1.00 0.53 C ATOM 429 CD1 LEU A 25 2.803 -3.089 2.234 1.00 0.86 C ATOM 430 CD2 LEU A 25 3.478 -3.423 -0.106 1.00 1.27 C ATOM 0 H LEU A 25 -0.364 -4.603 -0.467 1.00 0.97 H new ATOM 0 HA LEU A 25 2.363 -5.444 -1.126 1.00 1.12 H new ATOM 0 HB2 LEU A 25 1.107 -5.161 1.635 1.00 1.18 H new ATOM 0 HB3 LEU A 25 2.763 -5.636 1.316 1.00 1.18 H new ATOM 0 HG LEU A 25 1.478 -2.991 0.568 1.00 0.53 H new ATOM 0 HD11 LEU A 25 3.089 -2.040 2.164 1.00 0.86 H new ATOM 0 HD12 LEU A 25 1.992 -3.196 2.955 1.00 0.86 H new ATOM 0 HD13 LEU A 25 3.660 -3.678 2.562 1.00 0.86 H new ATOM 0 HD21 LEU A 25 3.777 -2.376 -0.153 1.00 1.27 H new ATOM 0 HD22 LEU A 25 4.325 -4.028 0.217 1.00 1.27 H new ATOM 0 HD23 LEU A 25 3.152 -3.752 -1.093 1.00 1.27 H new ATOM 442 N HIS A 26 0.080 -7.457 -0.957 1.00 0.52 N ATOM 443 CA HIS A 26 -0.462 -8.819 -0.917 1.00 0.66 C ATOM 444 C HIS A 26 -1.958 -8.812 -1.242 1.00 0.69 C ATOM 445 O HIS A 26 -2.789 -8.855 -0.344 1.00 1.20 O ATOM 446 CB HIS A 26 -0.175 -9.558 0.413 1.00 0.88 C ATOM 447 CG HIS A 26 -0.542 -8.817 1.683 1.00 1.59 C ATOM 448 ND1 HIS A 26 -1.821 -8.619 2.142 1.00 3.88 N ATOM 449 CD2 HIS A 26 0.312 -8.268 2.606 1.00 1.66 C ATOM 450 CE1 HIS A 26 -1.748 -7.964 3.306 1.00 5.01 C ATOM 451 NE2 HIS A 26 -0.469 -7.718 3.631 1.00 3.61 N ATOM 0 H HIS A 26 -0.498 -6.830 -1.517 1.00 0.52 H new ATOM 0 HA HIS A 26 0.062 -9.386 -1.686 1.00 0.66 H new ATOM 0 HB2 HIS A 26 -0.714 -10.506 0.401 1.00 0.88 H new ATOM 0 HB3 HIS A 26 0.888 -9.796 0.450 1.00 0.88 H new ATOM 0 HD1 HIS A 26 -2.677 -8.919 1.676 1.00 3.88 H new ATOM 0 HD2 HIS A 26 1.391 -8.261 2.552 1.00 1.66 H new ATOM 0 HE1 HIS A 26 -2.600 -7.673 3.902 1.00 5.01 H new ATOM 459 N HIS A 27 -2.325 -8.845 -2.525 1.00 0.64 N ATOM 460 CA HIS A 27 -3.702 -8.700 -3.021 1.00 0.65 C ATOM 461 C HIS A 27 -4.610 -7.787 -2.178 1.00 0.63 C ATOM 462 O HIS A 27 -5.808 -8.023 -2.072 1.00 0.75 O ATOM 463 CB HIS A 27 -4.344 -10.100 -3.074 1.00 0.70 C ATOM 464 CG HIS A 27 -3.407 -11.207 -3.478 1.00 1.79 C ATOM 465 ND1 HIS A 27 -2.738 -12.040 -2.607 1.00 2.35 N ATOM 466 CD2 HIS A 27 -3.023 -11.530 -4.750 1.00 3.45 C ATOM 467 CE1 HIS A 27 -1.958 -12.848 -3.345 1.00 3.40 C ATOM 468 NE2 HIS A 27 -2.115 -12.587 -4.652 1.00 4.18 N ATOM 0 H HIS A 27 -1.649 -8.978 -3.277 1.00 0.64 H new ATOM 0 HA HIS A 27 -3.621 -8.224 -3.998 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -4.758 -10.333 -2.093 1.00 0.70 H new ATOM 0 HB3 HIS A 27 -5.179 -10.076 -3.774 1.00 0.70 H new ATOM 0 HD2 HIS A 27 -3.359 -11.056 -5.661 1.00 3.45 H new ATOM 0 HE1 HIS A 27 -1.297 -13.602 -2.943 1.00 3.40 H new ATOM 0 HE2 HIS A 27 -1.658 -13.069 -5.426 1.00 4.18 H new ATOM 476 N LYS A 28 -4.063 -6.724 -1.591 1.00 0.60 N ATOM 477 CA LYS A 28 -4.735 -5.839 -0.653 1.00 0.58 C ATOM 478 C LYS A 28 -4.318 -4.434 -1.008 1.00 0.52 C ATOM 479 O LYS A 28 -3.249 -4.275 -1.578 1.00 0.57 O ATOM 480 CB LYS A 28 -4.243 -6.128 0.768 1.00 0.79 C ATOM 481 CG LYS A 28 -4.950 -7.311 1.427 1.00 1.15 C ATOM 482 CD LYS A 28 -6.433 -7.029 1.661 1.00 1.70 C ATOM 483 CE LYS A 28 -6.937 -7.994 2.732 1.00 1.55 C ATOM 484 NZ LYS A 28 -8.409 -8.102 2.716 1.00 3.19 N ATOM 0 H LYS A 28 -3.097 -6.448 -1.767 1.00 0.60 H new ATOM 0 HA LYS A 28 -5.815 -5.976 -0.701 1.00 0.58 H new ATOM 0 HB2 LYS A 28 -3.171 -6.325 0.740 1.00 0.79 H new ATOM 0 HB3 LYS A 28 -4.388 -5.239 1.382 1.00 0.79 H new ATOM 0 HG2 LYS A 28 -4.843 -8.194 0.798 1.00 1.15 H new ATOM 0 HG3 LYS A 28 -4.469 -7.538 2.378 1.00 1.15 H new ATOM 0 HD2 LYS A 28 -6.578 -5.997 1.980 1.00 1.70 H new ATOM 0 HD3 LYS A 28 -6.996 -7.159 0.736 1.00 1.70 H new ATOM 0 HE2 LYS A 28 -6.498 -8.978 2.572 1.00 1.55 H new ATOM 0 HE3 LYS A 28 -6.607 -7.654 3.714 1.00 1.55 H new ATOM 0 HZ1 LYS A 28 -8.722 -8.698 3.509 1.00 3.19 H new ATOM 0 HZ2 LYS A 28 -8.828 -7.155 2.809 1.00 3.19 H new ATOM 0 HZ3 LYS A 28 -8.716 -8.530 1.819 1.00 3.19 H new ATOM 498 N VAL A 29 -5.094 -3.431 -0.618 1.00 0.50 N ATOM 499 CA VAL A 29 -4.820 -2.053 -0.948 1.00 0.49 C ATOM 500 C VAL A 29 -4.575 -1.331 0.364 1.00 0.46 C ATOM 501 O VAL A 29 -5.470 -1.234 1.204 1.00 0.43 O ATOM 502 CB VAL A 29 -6.030 -1.524 -1.712 1.00 0.51 C ATOM 503 CG1 VAL A 29 -6.218 -0.029 -1.585 1.00 0.68 C ATOM 504 CG2 VAL A 29 -5.997 -1.896 -3.170 1.00 0.86 C ATOM 0 H VAL A 29 -5.937 -3.560 -0.059 1.00 0.50 H new ATOM 0 HA VAL A 29 -3.943 -1.912 -1.580 1.00 0.49 H new ATOM 0 HB VAL A 29 -6.882 -2.011 -1.238 1.00 0.51 H new ATOM 0 HG11 VAL A 29 -7.096 0.277 -2.153 1.00 0.68 H new ATOM 0 HG12 VAL A 29 -6.355 0.233 -0.536 1.00 0.68 H new ATOM 0 HG13 VAL A 29 -5.338 0.483 -1.974 1.00 0.68 H new ATOM 0 HG21 VAL A 29 -6.880 -1.495 -3.668 1.00 0.86 H new ATOM 0 HG22 VAL A 29 -5.101 -1.481 -3.631 1.00 0.86 H new ATOM 0 HG23 VAL A 29 -5.986 -2.981 -3.268 1.00 0.86 H new ATOM 514 N TYR A 30 -3.347 -0.859 0.542 1.00 0.56 N ATOM 515 CA TYR A 30 -2.906 -0.097 1.675 1.00 0.54 C ATOM 516 C TYR A 30 -2.772 1.358 1.241 1.00 0.49 C ATOM 517 O TYR A 30 -2.370 1.619 0.110 1.00 0.70 O ATOM 518 CB TYR A 30 -1.560 -0.694 2.085 1.00 0.59 C ATOM 519 CG TYR A 30 -1.655 -2.013 2.825 1.00 0.60 C ATOM 520 CD1 TYR A 30 -2.398 -2.072 4.011 1.00 1.79 C ATOM 521 CD2 TYR A 30 -1.013 -3.173 2.352 1.00 1.98 C ATOM 522 CE1 TYR A 30 -2.515 -3.276 4.718 1.00 1.84 C ATOM 523 CE2 TYR A 30 -1.093 -4.375 3.083 1.00 1.96 C ATOM 524 CZ TYR A 30 -1.835 -4.423 4.279 1.00 0.70 C ATOM 525 OH TYR A 30 -1.882 -5.551 5.037 1.00 0.83 O ATOM 0 H TYR A 30 -2.605 -1.012 -0.141 1.00 0.56 H new ATOM 0 HA TYR A 30 -3.597 -0.131 2.517 1.00 0.54 H new ATOM 0 HB2 TYR A 30 -0.953 -0.837 1.191 1.00 0.59 H new ATOM 0 HB3 TYR A 30 -1.035 0.024 2.715 1.00 0.59 H new ATOM 0 HD1 TYR A 30 -2.884 -1.183 4.383 1.00 1.79 H new ATOM 0 HD2 TYR A 30 -0.458 -3.142 1.426 1.00 1.98 H new ATOM 0 HE1 TYR A 30 -3.131 -3.322 5.604 1.00 1.84 H new ATOM 0 HE2 TYR A 30 -0.586 -5.259 2.726 1.00 1.96 H new ATOM 0 HH TYR A 30 -1.631 -5.336 5.960 1.00 0.83 H new ATOM 535 N ASP A 31 -3.073 2.288 2.148 1.00 0.32 N ATOM 536 CA ASP A 31 -2.888 3.719 1.993 1.00 0.30 C ATOM 537 C ASP A 31 -1.797 4.118 2.956 1.00 0.38 C ATOM 538 O ASP A 31 -1.973 4.080 4.173 1.00 0.55 O ATOM 539 CB ASP A 31 -4.144 4.524 2.323 1.00 0.40 C ATOM 540 CG ASP A 31 -3.873 6.010 2.077 1.00 0.52 C ATOM 541 OD1 ASP A 31 -3.242 6.649 2.951 1.00 1.97 O ATOM 542 OD2 ASP A 31 -4.231 6.479 0.972 1.00 1.55 O ATOM 0 H ASP A 31 -3.472 2.044 3.054 1.00 0.32 H new ATOM 0 HA ASP A 31 -2.643 3.930 0.952 1.00 0.30 H new ATOM 0 HB2 ASP A 31 -4.978 4.188 1.706 1.00 0.40 H new ATOM 0 HB3 ASP A 31 -4.431 4.362 3.362 1.00 0.40 H new ATOM 547 N LEU A 32 -0.631 4.427 2.409 1.00 0.39 N ATOM 548 CA LEU A 32 0.482 4.892 3.194 1.00 0.51 C ATOM 549 C LEU A 32 0.596 6.406 3.078 1.00 0.37 C ATOM 550 O LEU A 32 1.624 6.956 3.438 1.00 0.41 O ATOM 551 CB LEU A 32 1.766 4.180 2.770 1.00 0.74 C ATOM 552 CG LEU A 32 1.629 2.650 2.677 1.00 0.45 C ATOM 553 CD1 LEU A 32 2.994 2.044 2.967 1.00 0.50 C ATOM 554 CD2 LEU A 32 0.631 2.010 3.644 1.00 0.50 C ATOM 0 H LEU A 32 -0.439 4.360 1.410 1.00 0.39 H new ATOM 0 HA LEU A 32 0.316 4.652 4.244 1.00 0.51 H new ATOM 0 HB2 LEU A 32 2.081 4.566 1.801 1.00 0.74 H new ATOM 0 HB3 LEU A 32 2.556 4.422 3.481 1.00 0.74 H new ATOM 0 HG LEU A 32 1.250 2.449 1.675 1.00 0.45 H new ATOM 0 HD11 LEU A 32 2.930 0.957 2.909 1.00 0.50 H new ATOM 0 HD12 LEU A 32 3.715 2.405 2.234 1.00 0.50 H new ATOM 0 HD13 LEU A 32 3.316 2.335 3.967 1.00 0.50 H new ATOM 0 HD21 LEU A 32 0.617 0.931 3.491 1.00 0.50 H new ATOM 0 HD22 LEU A 32 0.928 2.227 4.670 1.00 0.50 H new ATOM 0 HD23 LEU A 32 -0.364 2.416 3.461 1.00 0.50 H new ATOM 566 N THR A 33 -0.438 7.098 2.595 1.00 0.33 N ATOM 567 CA THR A 33 -0.428 8.555 2.474 1.00 0.27 C ATOM 568 C THR A 33 -0.109 9.185 3.808 1.00 0.33 C ATOM 569 O THR A 33 0.848 9.944 3.928 1.00 0.41 O ATOM 570 CB THR A 33 -1.727 9.106 1.867 1.00 0.35 C ATOM 571 OG1 THR A 33 -1.361 9.941 0.790 1.00 1.01 O ATOM 572 CG2 THR A 33 -2.571 9.979 2.779 1.00 0.92 C ATOM 0 H THR A 33 -1.304 6.663 2.277 1.00 0.33 H new ATOM 0 HA THR A 33 0.360 8.826 1.772 1.00 0.27 H new ATOM 0 HB THR A 33 -2.323 8.229 1.615 1.00 0.35 H new ATOM 0 HG1 THR A 33 -1.394 10.878 1.076 1.00 1.01 H new ATOM 0 HG21 THR A 33 -3.461 10.310 2.244 1.00 0.92 H new ATOM 0 HG22 THR A 33 -2.867 9.407 3.658 1.00 0.92 H new ATOM 0 HG23 THR A 33 -1.991 10.848 3.090 1.00 0.92 H new ATOM 580 N LYS A 34 -0.902 8.875 4.831 1.00 0.40 N ATOM 581 CA LYS A 34 -0.712 9.553 6.098 1.00 0.44 C ATOM 582 C LYS A 34 0.464 8.944 6.845 1.00 0.38 C ATOM 583 O LYS A 34 0.827 9.436 7.905 1.00 0.44 O ATOM 584 CB LYS A 34 -2.010 9.514 6.913 1.00 0.55 C ATOM 585 CG LYS A 34 -2.232 10.849 7.633 1.00 1.13 C ATOM 586 CD LYS A 34 -2.230 10.672 9.156 1.00 1.12 C ATOM 587 CE LYS A 34 -2.431 12.015 9.867 1.00 1.98 C ATOM 588 NZ LYS A 34 -1.146 12.645 10.253 1.00 2.70 N ATOM 0 H LYS A 34 -1.653 8.185 4.807 1.00 0.40 H new ATOM 0 HA LYS A 34 -0.472 10.602 5.923 1.00 0.44 H new ATOM 0 HB2 LYS A 34 -2.853 9.304 6.255 1.00 0.55 H new ATOM 0 HB3 LYS A 34 -1.965 8.704 7.641 1.00 0.55 H new ATOM 0 HG2 LYS A 34 -1.451 11.553 7.346 1.00 1.13 H new ATOM 0 HG3 LYS A 34 -3.182 11.281 7.317 1.00 1.13 H new ATOM 0 HD2 LYS A 34 -3.022 9.981 9.446 1.00 1.12 H new ATOM 0 HD3 LYS A 34 -1.287 10.227 9.472 1.00 1.12 H new ATOM 0 HE2 LYS A 34 -2.982 12.691 9.213 1.00 1.98 H new ATOM 0 HE3 LYS A 34 -3.041 11.864 10.758 1.00 1.98 H new ATOM 0 HZ1 LYS A 34 -1.333 13.550 10.730 1.00 2.70 H new ATOM 0 HZ2 LYS A 34 -0.630 12.013 10.898 1.00 2.70 H new ATOM 0 HZ3 LYS A 34 -0.573 12.814 9.402 1.00 2.70 H new ATOM 602 N PHE A 35 1.047 7.890 6.274 1.00 0.32 N ATOM 603 CA PHE A 35 2.151 7.142 6.810 1.00 0.33 C ATOM 604 C PHE A 35 3.435 7.467 6.064 1.00 0.29 C ATOM 605 O PHE A 35 4.481 6.986 6.455 1.00 0.36 O ATOM 606 CB PHE A 35 1.828 5.667 6.640 1.00 0.35 C ATOM 607 CG PHE A 35 2.797 4.735 7.328 1.00 0.34 C ATOM 608 CD1 PHE A 35 3.079 4.863 8.700 1.00 1.32 C ATOM 609 CD2 PHE A 35 3.440 3.742 6.577 1.00 1.46 C ATOM 610 CE1 PHE A 35 3.996 3.992 9.315 1.00 1.32 C ATOM 611 CE2 PHE A 35 4.333 2.856 7.191 1.00 1.48 C ATOM 612 CZ PHE A 35 4.621 2.982 8.563 1.00 0.40 C ATOM 0 H PHE A 35 0.733 7.526 5.374 1.00 0.32 H new ATOM 0 HA PHE A 35 2.297 7.396 7.860 1.00 0.33 H new ATOM 0 HB2 PHE A 35 0.826 5.480 7.026 1.00 0.35 H new ATOM 0 HB3 PHE A 35 1.809 5.432 5.576 1.00 0.35 H new ATOM 0 HD1 PHE A 35 2.591 5.631 9.282 1.00 1.32 H new ATOM 0 HD2 PHE A 35 3.245 3.660 5.518 1.00 1.46 H new ATOM 0 HE1 PHE A 35 4.220 4.099 10.366 1.00 1.32 H new ATOM 0 HE2 PHE A 35 4.802 2.075 6.611 1.00 1.48 H new ATOM 0 HZ PHE A 35 5.318 2.306 9.036 1.00 0.40 H new ATOM 622 N LEU A 36 3.377 8.271 5.002 1.00 0.24 N ATOM 623 CA LEU A 36 4.527 8.623 4.179 1.00 0.32 C ATOM 624 C LEU A 36 5.682 9.091 5.033 1.00 0.43 C ATOM 625 O LEU A 36 6.638 8.354 5.244 1.00 0.60 O ATOM 626 CB LEU A 36 4.107 9.660 3.113 1.00 0.33 C ATOM 627 CG LEU A 36 3.624 9.117 1.761 1.00 0.46 C ATOM 628 CD1 LEU A 36 3.402 10.297 0.813 1.00 1.07 C ATOM 629 CD2 LEU A 36 4.634 8.151 1.159 1.00 0.64 C ATOM 0 H LEU A 36 2.509 8.703 4.686 1.00 0.24 H new ATOM 0 HA LEU A 36 4.882 7.738 3.652 1.00 0.32 H new ATOM 0 HB2 LEU A 36 3.312 10.275 3.534 1.00 0.33 H new ATOM 0 HB3 LEU A 36 4.956 10.319 2.929 1.00 0.33 H new ATOM 0 HG LEU A 36 2.694 8.570 1.911 1.00 0.46 H new ATOM 0 HD11 LEU A 36 3.058 9.928 -0.153 1.00 1.07 H new ATOM 0 HD12 LEU A 36 2.651 10.966 1.234 1.00 1.07 H new ATOM 0 HD13 LEU A 36 4.338 10.840 0.682 1.00 1.07 H new ATOM 0 HD21 LEU A 36 4.262 7.785 0.202 1.00 0.64 H new ATOM 0 HD22 LEU A 36 5.583 8.665 1.006 1.00 0.64 H new ATOM 0 HD23 LEU A 36 4.782 7.310 1.837 1.00 0.64 H new ATOM 641 N GLU A 37 5.590 10.301 5.555 1.00 0.62 N ATOM 642 CA GLU A 37 6.601 10.786 6.467 1.00 0.81 C ATOM 643 C GLU A 37 6.525 10.074 7.825 1.00 0.83 C ATOM 644 O GLU A 37 7.441 10.188 8.633 1.00 1.47 O ATOM 645 CB GLU A 37 6.423 12.300 6.594 1.00 0.98 C ATOM 646 CG GLU A 37 5.037 12.681 7.132 1.00 2.12 C ATOM 647 CD GLU A 37 4.907 14.193 7.298 1.00 2.62 C ATOM 648 OE1 GLU A 37 4.503 14.841 6.307 1.00 2.86 O ATOM 649 OE2 GLU A 37 5.194 14.676 8.414 1.00 3.63 O ATOM 0 H GLU A 37 4.833 10.957 5.364 1.00 0.62 H new ATOM 0 HA GLU A 37 7.596 10.567 6.080 1.00 0.81 H new ATOM 0 HB2 GLU A 37 7.190 12.699 7.258 1.00 0.98 H new ATOM 0 HB3 GLU A 37 6.572 12.764 5.619 1.00 0.98 H new ATOM 0 HG2 GLU A 37 4.267 12.320 6.450 1.00 2.12 H new ATOM 0 HG3 GLU A 37 4.869 12.191 8.091 1.00 2.12 H new ATOM 656 N GLU A 38 5.450 9.324 8.086 1.00 0.53 N ATOM 657 CA GLU A 38 5.259 8.609 9.342 1.00 0.60 C ATOM 658 C GLU A 38 5.860 7.190 9.307 1.00 0.61 C ATOM 659 O GLU A 38 5.755 6.470 10.301 1.00 0.83 O ATOM 660 CB GLU A 38 3.758 8.587 9.705 1.00 0.77 C ATOM 661 CG GLU A 38 3.445 9.320 11.018 1.00 1.02 C ATOM 662 CD GLU A 38 2.278 8.687 11.785 1.00 1.19 C ATOM 663 OE1 GLU A 38 1.160 8.640 11.222 1.00 2.31 O ATOM 664 OE2 GLU A 38 2.507 8.286 12.949 1.00 1.76 O ATOM 0 H GLU A 38 4.685 9.198 7.424 1.00 0.53 H new ATOM 0 HA GLU A 38 5.801 9.143 10.122 1.00 0.60 H new ATOM 0 HB2 GLU A 38 3.188 9.044 8.896 1.00 0.77 H new ATOM 0 HB3 GLU A 38 3.425 7.552 9.785 1.00 0.77 H new ATOM 0 HG2 GLU A 38 4.333 9.319 11.650 1.00 1.02 H new ATOM 0 HG3 GLU A 38 3.209 10.362 10.801 1.00 1.02 H new ATOM 671 N HIS A 39 6.482 6.770 8.195 1.00 0.48 N ATOM 672 CA HIS A 39 7.035 5.431 8.030 1.00 0.54 C ATOM 673 C HIS A 39 8.466 5.427 8.549 1.00 0.57 C ATOM 674 O HIS A 39 9.290 6.197 8.058 1.00 0.81 O ATOM 675 CB HIS A 39 6.957 4.972 6.569 1.00 0.61 C ATOM 676 CG HIS A 39 7.682 3.680 6.223 1.00 0.38 C ATOM 677 ND1 HIS A 39 8.571 3.551 5.190 1.00 0.49 N ATOM 678 CD2 HIS A 39 7.477 2.419 6.726 1.00 0.40 C ATOM 679 CE1 HIS A 39 8.897 2.263 5.063 1.00 0.52 C ATOM 680 NE2 HIS A 39 8.220 1.522 5.953 1.00 0.35 N ATOM 0 H HIS A 39 6.613 7.365 7.377 1.00 0.48 H new ATOM 0 HA HIS A 39 6.445 4.718 8.607 1.00 0.54 H new ATOM 0 HB2 HIS A 39 5.906 4.855 6.304 1.00 0.61 H new ATOM 0 HB3 HIS A 39 7.358 5.767 5.940 1.00 0.61 H new ATOM 0 HD1 HIS A 39 8.926 4.313 4.613 1.00 0.49 H new ATOM 0 HD2 HIS A 39 6.852 2.165 7.570 1.00 0.40 H new ATOM 0 HE1 HIS A 39 9.605 1.873 4.346 1.00 0.52 H new ATOM 688 N PRO A 40 8.780 4.571 9.531 1.00 0.72 N ATOM 689 CA PRO A 40 10.124 4.434 10.042 1.00 0.73 C ATOM 690 C PRO A 40 10.991 3.767 8.976 1.00 1.20 C ATOM 691 O PRO A 40 11.008 2.547 8.843 1.00 2.20 O ATOM 692 CB PRO A 40 10.000 3.614 11.329 1.00 0.99 C ATOM 693 CG PRO A 40 8.701 2.830 11.167 1.00 1.41 C ATOM 694 CD PRO A 40 7.877 3.623 10.158 1.00 1.21 C ATOM 0 HA PRO A 40 10.605 5.385 10.271 1.00 0.73 H new ATOM 0 HB2 PRO A 40 10.852 2.946 11.456 1.00 0.99 H new ATOM 0 HB3 PRO A 40 9.966 4.259 12.207 1.00 0.99 H new ATOM 0 HG2 PRO A 40 8.894 1.819 10.809 1.00 1.41 H new ATOM 0 HG3 PRO A 40 8.176 2.737 12.118 1.00 1.41 H new ATOM 0 HD2 PRO A 40 7.435 2.960 9.414 1.00 1.21 H new ATOM 0 HD3 PRO A 40 7.055 4.141 10.652 1.00 1.21 H new ATOM 702 N GLY A 41 11.696 4.575 8.186 1.00 0.74 N ATOM 703 CA GLY A 41 12.641 4.075 7.207 1.00 1.20 C ATOM 704 C GLY A 41 12.749 5.041 6.041 1.00 0.71 C ATOM 705 O GLY A 41 13.796 5.645 5.835 1.00 0.87 O ATOM 0 H GLY A 41 11.624 5.592 8.212 1.00 0.74 H new ATOM 0 HA2 GLY A 41 13.619 3.942 7.670 1.00 1.20 H new ATOM 0 HA3 GLY A 41 12.321 3.096 6.849 1.00 1.20 H new ATOM 709 N GLY A 42 11.667 5.185 5.281 1.00 0.51 N ATOM 710 CA GLY A 42 11.632 6.078 4.140 1.00 0.65 C ATOM 711 C GLY A 42 10.210 6.546 3.888 1.00 0.56 C ATOM 712 O GLY A 42 9.283 6.154 4.578 1.00 1.12 O ATOM 0 H GLY A 42 10.794 4.684 5.443 1.00 0.51 H new ATOM 0 HA2 GLY A 42 12.279 6.936 4.320 1.00 0.65 H new ATOM 0 HA3 GLY A 42 12.017 5.568 3.257 1.00 0.65 H new ATOM 716 N GLU A 43 10.043 7.362 2.867 1.00 0.51 N ATOM 717 CA GLU A 43 8.762 7.856 2.381 1.00 0.40 C ATOM 718 C GLU A 43 8.695 7.848 0.853 1.00 0.43 C ATOM 719 O GLU A 43 7.684 7.472 0.263 1.00 0.43 O ATOM 720 CB GLU A 43 8.547 9.258 2.945 1.00 0.56 C ATOM 721 CG GLU A 43 9.577 10.320 2.529 1.00 1.06 C ATOM 722 CD GLU A 43 9.049 11.302 1.471 1.00 1.81 C ATOM 723 OE1 GLU A 43 8.549 10.842 0.417 1.00 3.03 O ATOM 724 OE2 GLU A 43 9.148 12.521 1.727 1.00 2.64 O ATOM 0 H GLU A 43 10.831 7.718 2.326 1.00 0.51 H new ATOM 0 HA GLU A 43 7.964 7.196 2.721 1.00 0.40 H new ATOM 0 HB2 GLU A 43 7.558 9.602 2.642 1.00 0.56 H new ATOM 0 HB3 GLU A 43 8.542 9.193 4.033 1.00 0.56 H new ATOM 0 HG2 GLU A 43 9.887 10.880 3.411 1.00 1.06 H new ATOM 0 HG3 GLU A 43 10.465 9.821 2.140 1.00 1.06 H new ATOM 731 N GLU A 44 9.795 8.202 0.195 1.00 0.54 N ATOM 732 CA GLU A 44 9.821 8.316 -1.256 1.00 0.66 C ATOM 733 C GLU A 44 9.734 6.950 -1.902 1.00 0.69 C ATOM 734 O GLU A 44 9.087 6.777 -2.936 1.00 0.75 O ATOM 735 CB GLU A 44 11.094 9.021 -1.721 1.00 0.85 C ATOM 736 CG GLU A 44 12.400 8.220 -1.586 1.00 2.11 C ATOM 737 CD GLU A 44 12.816 8.044 -0.120 1.00 3.94 C ATOM 738 OE1 GLU A 44 12.278 7.127 0.546 1.00 5.15 O ATOM 739 OE2 GLU A 44 13.620 8.872 0.348 1.00 4.82 O ATOM 0 H GLU A 44 10.683 8.415 0.648 1.00 0.54 H new ATOM 0 HA GLU A 44 8.957 8.908 -1.559 1.00 0.66 H new ATOM 0 HB2 GLU A 44 10.969 9.299 -2.767 1.00 0.85 H new ATOM 0 HB3 GLU A 44 11.199 9.947 -1.155 1.00 0.85 H new ATOM 0 HG2 GLU A 44 12.274 7.241 -2.047 1.00 2.11 H new ATOM 0 HG3 GLU A 44 13.196 8.729 -2.130 1.00 2.11 H new ATOM 746 N VAL A 45 10.322 5.950 -1.241 1.00 0.70 N ATOM 747 CA VAL A 45 10.173 4.575 -1.679 1.00 0.77 C ATOM 748 C VAL A 45 8.702 4.205 -1.807 1.00 0.75 C ATOM 749 O VAL A 45 8.328 3.365 -2.627 1.00 0.78 O ATOM 750 CB VAL A 45 10.857 3.636 -0.686 1.00 0.78 C ATOM 751 CG1 VAL A 45 12.368 3.661 -0.909 1.00 1.24 C ATOM 752 CG2 VAL A 45 10.530 3.951 0.784 1.00 1.02 C ATOM 0 H VAL A 45 10.899 6.072 -0.409 1.00 0.70 H new ATOM 0 HA VAL A 45 10.642 4.473 -2.658 1.00 0.77 H new ATOM 0 HB VAL A 45 10.464 2.637 -0.877 1.00 0.78 H new ATOM 0 HG11 VAL A 45 12.852 2.990 -0.199 1.00 1.24 H new ATOM 0 HG12 VAL A 45 12.591 3.336 -1.925 1.00 1.24 H new ATOM 0 HG13 VAL A 45 12.741 4.675 -0.762 1.00 1.24 H new ATOM 0 HG21 VAL A 45 11.050 3.245 1.432 1.00 1.02 H new ATOM 0 HG22 VAL A 45 10.853 4.965 1.019 1.00 1.02 H new ATOM 0 HG23 VAL A 45 9.455 3.867 0.944 1.00 1.02 H new ATOM 762 N LEU A 46 7.853 4.864 -1.021 1.00 0.72 N ATOM 763 CA LEU A 46 6.449 4.455 -1.052 1.00 0.64 C ATOM 764 C LEU A 46 5.784 4.998 -2.319 1.00 0.60 C ATOM 765 O LEU A 46 4.864 4.385 -2.853 1.00 0.63 O ATOM 766 CB LEU A 46 5.701 4.894 0.208 1.00 0.57 C ATOM 767 CG LEU A 46 6.425 4.613 1.538 1.00 0.59 C ATOM 768 CD1 LEU A 46 5.485 4.830 2.730 1.00 0.70 C ATOM 769 CD2 LEU A 46 7.014 3.206 1.658 1.00 0.57 C ATOM 0 H LEU A 46 8.088 5.633 -0.394 1.00 0.72 H new ATOM 0 HA LEU A 46 6.406 3.366 -1.072 1.00 0.64 H new ATOM 0 HB2 LEU A 46 5.505 5.964 0.140 1.00 0.57 H new ATOM 0 HB3 LEU A 46 4.733 4.394 0.228 1.00 0.57 H new ATOM 0 HG LEU A 46 7.254 5.320 1.547 1.00 0.59 H new ATOM 0 HD11 LEU A 46 6.020 4.625 3.657 1.00 0.70 H new ATOM 0 HD12 LEU A 46 5.134 5.862 2.734 1.00 0.70 H new ATOM 0 HD13 LEU A 46 4.631 4.157 2.647 1.00 0.70 H new ATOM 0 HD21 LEU A 46 7.504 3.098 2.626 1.00 0.57 H new ATOM 0 HD22 LEU A 46 6.216 2.469 1.571 1.00 0.57 H new ATOM 0 HD23 LEU A 46 7.742 3.047 0.863 1.00 0.57 H new ATOM 781 N ARG A 47 6.285 6.122 -2.839 1.00 0.59 N ATOM 782 CA ARG A 47 5.878 6.683 -4.120 1.00 0.61 C ATOM 783 C ARG A 47 6.489 5.920 -5.292 1.00 0.62 C ATOM 784 O ARG A 47 5.912 5.924 -6.371 1.00 0.67 O ATOM 785 CB ARG A 47 6.272 8.167 -4.177 1.00 0.63 C ATOM 786 CG ARG A 47 5.090 9.035 -3.732 1.00 1.22 C ATOM 787 CD ARG A 47 5.555 10.432 -3.304 1.00 1.95 C ATOM 788 NE ARG A 47 5.496 11.408 -4.402 1.00 2.46 N ATOM 789 CZ ARG A 47 6.116 12.596 -4.391 1.00 3.56 C ATOM 790 NH1 ARG A 47 6.922 12.925 -3.379 1.00 4.38 N ATOM 791 NH2 ARG A 47 5.922 13.459 -5.391 1.00 4.39 N ATOM 0 H ARG A 47 7.000 6.675 -2.367 1.00 0.59 H new ATOM 0 HA ARG A 47 4.795 6.590 -4.206 1.00 0.61 H new ATOM 0 HB2 ARG A 47 7.132 8.349 -3.533 1.00 0.63 H new ATOM 0 HB3 ARG A 47 6.571 8.435 -5.191 1.00 0.63 H new ATOM 0 HG2 ARG A 47 4.373 9.122 -4.548 1.00 1.22 H new ATOM 0 HG3 ARG A 47 4.573 8.552 -2.903 1.00 1.22 H new ATOM 0 HD2 ARG A 47 4.934 10.781 -2.479 1.00 1.95 H new ATOM 0 HD3 ARG A 47 6.577 10.372 -2.930 1.00 1.95 H new ATOM 0 HE ARG A 47 4.947 11.165 -5.227 1.00 2.46 H new ATOM 0 HH11 ARG A 47 7.068 12.271 -2.610 1.00 4.38 H new ATOM 0 HH12 ARG A 47 7.392 13.830 -3.375 1.00 4.38 H new ATOM 0 HH21 ARG A 47 5.302 13.214 -6.163 1.00 4.39 H new ATOM 0 HH22 ARG A 47 6.394 14.363 -5.383 1.00 4.39 H new ATOM 805 N GLU A 48 7.618 5.239 -5.103 1.00 0.60 N ATOM 806 CA GLU A 48 8.236 4.463 -6.178 1.00 0.58 C ATOM 807 C GLU A 48 7.392 3.226 -6.486 1.00 0.54 C ATOM 808 O GLU A 48 7.270 2.819 -7.636 1.00 0.68 O ATOM 809 CB GLU A 48 9.673 4.089 -5.768 1.00 0.64 C ATOM 810 CG GLU A 48 10.730 4.875 -6.559 1.00 0.73 C ATOM 811 CD GLU A 48 11.267 4.104 -7.768 1.00 1.27 C ATOM 812 OE1 GLU A 48 10.446 3.465 -8.457 1.00 2.41 O ATOM 813 OE2 GLU A 48 12.496 4.175 -7.991 1.00 1.97 O ATOM 0 H GLU A 48 8.123 5.208 -4.217 1.00 0.60 H new ATOM 0 HA GLU A 48 8.284 5.058 -7.090 1.00 0.58 H new ATOM 0 HB2 GLU A 48 9.805 4.278 -4.703 1.00 0.64 H new ATOM 0 HB3 GLU A 48 9.826 3.021 -5.924 1.00 0.64 H new ATOM 0 HG2 GLU A 48 10.297 5.816 -6.898 1.00 0.73 H new ATOM 0 HG3 GLU A 48 11.559 5.126 -5.897 1.00 0.73 H new ATOM 820 N GLN A 49 6.743 2.656 -5.470 1.00 0.48 N ATOM 821 CA GLN A 49 5.916 1.467 -5.644 1.00 0.50 C ATOM 822 C GLN A 49 4.426 1.800 -5.559 1.00 0.46 C ATOM 823 O GLN A 49 3.568 0.916 -5.582 1.00 0.50 O ATOM 824 CB GLN A 49 6.284 0.456 -4.566 1.00 0.54 C ATOM 825 CG GLN A 49 7.739 -0.017 -4.623 1.00 0.59 C ATOM 826 CD GLN A 49 7.988 -0.982 -5.779 1.00 0.82 C ATOM 827 OE1 GLN A 49 7.090 -1.285 -6.556 1.00 1.53 O ATOM 828 NE2 GLN A 49 9.202 -1.497 -5.903 1.00 0.89 N ATOM 0 H GLN A 49 6.777 3.004 -4.512 1.00 0.48 H new ATOM 0 HA GLN A 49 6.102 1.053 -6.635 1.00 0.50 H new ATOM 0 HB2 GLN A 49 6.095 0.899 -3.588 1.00 0.54 H new ATOM 0 HB3 GLN A 49 5.628 -0.410 -4.656 1.00 0.54 H new ATOM 0 HG2 GLN A 49 8.396 0.847 -4.725 1.00 0.59 H new ATOM 0 HG3 GLN A 49 7.998 -0.505 -3.683 1.00 0.59 H new ATOM 0 HE21 GLN A 49 9.937 -1.233 -5.247 1.00 0.89 H new ATOM 0 HE22 GLN A 49 9.402 -2.157 -6.654 1.00 0.89 H new ATOM 837 N ALA A 50 4.106 3.081 -5.410 1.00 0.41 N ATOM 838 CA ALA A 50 2.743 3.537 -5.278 1.00 0.41 C ATOM 839 C ALA A 50 1.896 3.137 -6.486 1.00 0.40 C ATOM 840 O ALA A 50 2.356 3.161 -7.623 1.00 0.48 O ATOM 841 CB ALA A 50 2.744 5.048 -5.123 1.00 0.49 C ATOM 0 H ALA A 50 4.796 3.831 -5.378 1.00 0.41 H new ATOM 0 HA ALA A 50 2.302 3.067 -4.399 1.00 0.41 H new ATOM 0 HB1 ALA A 50 1.719 5.404 -5.022 1.00 0.49 H new ATOM 0 HB2 ALA A 50 3.312 5.322 -4.234 1.00 0.49 H new ATOM 0 HB3 ALA A 50 3.202 5.504 -6.001 1.00 0.49 H new ATOM 847 N GLY A 51 0.629 2.803 -6.236 1.00 0.39 N ATOM 848 CA GLY A 51 -0.289 2.323 -7.262 1.00 0.45 C ATOM 849 C GLY A 51 0.183 0.993 -7.864 1.00 0.41 C ATOM 850 O GLY A 51 -0.346 0.546 -8.886 1.00 0.44 O ATOM 0 H GLY A 51 0.211 2.860 -5.307 1.00 0.39 H new ATOM 0 HA2 GLY A 51 -1.282 2.196 -6.832 1.00 0.45 H new ATOM 0 HA3 GLY A 51 -0.376 3.070 -8.051 1.00 0.45 H new ATOM 854 N GLY A 52 1.176 0.358 -7.238 1.00 0.45 N ATOM 855 CA GLY A 52 1.911 -0.762 -7.776 1.00 0.47 C ATOM 856 C GLY A 52 2.016 -1.833 -6.708 1.00 0.40 C ATOM 857 O GLY A 52 1.461 -1.713 -5.614 1.00 0.42 O ATOM 0 H GLY A 52 1.494 0.629 -6.307 1.00 0.45 H new ATOM 0 HA2 GLY A 52 1.407 -1.156 -8.658 1.00 0.47 H new ATOM 0 HA3 GLY A 52 2.905 -0.445 -8.092 1.00 0.47 H new ATOM 861 N ASP A 53 2.694 -2.916 -7.048 1.00 0.44 N ATOM 862 CA ASP A 53 2.833 -4.091 -6.238 1.00 0.43 C ATOM 863 C ASP A 53 4.052 -3.894 -5.345 1.00 0.41 C ATOM 864 O ASP A 53 5.143 -4.381 -5.617 1.00 0.66 O ATOM 865 CB ASP A 53 2.875 -5.350 -7.124 1.00 0.51 C ATOM 866 CG ASP A 53 2.842 -5.125 -8.646 1.00 2.24 C ATOM 867 OD1 ASP A 53 3.754 -4.438 -9.157 1.00 3.56 O ATOM 868 OD2 ASP A 53 1.844 -5.550 -9.270 1.00 3.33 O ATOM 0 H ASP A 53 3.182 -2.993 -7.941 1.00 0.44 H new ATOM 0 HA ASP A 53 1.973 -4.245 -5.586 1.00 0.43 H new ATOM 0 HB2 ASP A 53 3.780 -5.907 -6.882 1.00 0.51 H new ATOM 0 HB3 ASP A 53 2.030 -5.984 -6.855 1.00 0.51 H new ATOM 873 N ALA A 54 3.864 -3.180 -4.230 1.00 0.44 N ATOM 874 CA ALA A 54 4.931 -3.005 -3.269 1.00 0.41 C ATOM 875 C ALA A 54 5.157 -4.346 -2.557 1.00 0.46 C ATOM 876 O ALA A 54 6.123 -4.444 -1.828 1.00 0.48 O ATOM 877 CB ALA A 54 4.640 -1.771 -2.357 1.00 0.44 C ATOM 0 H ALA A 54 2.987 -2.722 -3.982 1.00 0.44 H new ATOM 0 HA ALA A 54 5.882 -2.755 -3.739 1.00 0.41 H new ATOM 0 HB1 ALA A 54 5.451 -1.651 -1.638 1.00 0.44 H new ATOM 0 HB2 ALA A 54 4.564 -0.874 -2.972 1.00 0.44 H new ATOM 0 HB3 ALA A 54 3.702 -1.926 -1.824 1.00 0.44 H new ATOM 883 N THR A 55 4.329 -5.382 -2.770 1.00 0.54 N ATOM 884 CA THR A 55 4.407 -6.712 -2.174 1.00 0.69 C ATOM 885 C THR A 55 5.805 -7.298 -2.147 1.00 0.60 C ATOM 886 O THR A 55 6.266 -7.721 -1.090 1.00 0.65 O ATOM 887 CB THR A 55 3.518 -7.678 -2.984 1.00 0.94 C ATOM 888 OG1 THR A 55 2.315 -7.092 -3.439 1.00 1.75 O ATOM 889 CG2 THR A 55 3.183 -8.929 -2.187 1.00 1.07 C ATOM 0 H THR A 55 3.537 -5.300 -3.407 1.00 0.54 H new ATOM 0 HA THR A 55 4.077 -6.598 -1.141 1.00 0.69 H new ATOM 0 HB THR A 55 4.113 -7.940 -3.859 1.00 0.94 H new ATOM 0 HG1 THR A 55 1.800 -7.754 -3.945 1.00 1.75 H new ATOM 0 HG21 THR A 55 2.556 -9.587 -2.789 1.00 1.07 H new ATOM 0 HG22 THR A 55 4.104 -9.449 -1.922 1.00 1.07 H new ATOM 0 HG23 THR A 55 2.649 -8.650 -1.279 1.00 1.07 H new ATOM 897 N GLU A 56 6.461 -7.351 -3.306 1.00 0.59 N ATOM 898 CA GLU A 56 7.825 -7.835 -3.388 1.00 0.60 C ATOM 899 C GLU A 56 8.684 -7.059 -2.410 1.00 0.59 C ATOM 900 O GLU A 56 9.375 -7.691 -1.631 1.00 0.84 O ATOM 901 CB GLU A 56 8.352 -7.735 -4.821 1.00 0.69 C ATOM 902 CG GLU A 56 8.262 -6.311 -5.396 1.00 2.11 C ATOM 903 CD GLU A 56 8.296 -6.336 -6.922 1.00 2.70 C ATOM 904 OE1 GLU A 56 7.417 -7.017 -7.497 1.00 3.16 O ATOM 905 OE2 GLU A 56 9.214 -5.702 -7.489 1.00 3.59 O ATOM 0 H GLU A 56 6.062 -7.062 -4.199 1.00 0.59 H new ATOM 0 HA GLU A 56 7.859 -8.890 -3.116 1.00 0.60 H new ATOM 0 HB2 GLU A 56 9.390 -8.065 -4.844 1.00 0.69 H new ATOM 0 HB3 GLU A 56 7.787 -8.415 -5.459 1.00 0.69 H new ATOM 0 HG2 GLU A 56 7.342 -5.835 -5.057 1.00 2.11 H new ATOM 0 HG3 GLU A 56 9.090 -5.710 -5.020 1.00 2.11 H new ATOM 912 N ASN A 57 8.577 -5.726 -2.372 1.00 0.57 N ATOM 913 CA ASN A 57 9.368 -4.905 -1.467 1.00 0.58 C ATOM 914 C ASN A 57 9.064 -5.292 -0.029 1.00 0.57 C ATOM 915 O ASN A 57 9.985 -5.532 0.740 1.00 0.60 O ATOM 916 CB ASN A 57 9.061 -3.410 -1.680 1.00 0.66 C ATOM 917 CG ASN A 57 10.293 -2.619 -2.089 1.00 0.85 C ATOM 918 OD1 ASN A 57 10.404 -2.162 -3.223 1.00 1.78 O ATOM 919 ND2 ASN A 57 11.227 -2.421 -1.168 1.00 2.09 N ATOM 0 H ASN A 57 7.941 -5.194 -2.967 1.00 0.57 H new ATOM 0 HA ASN A 57 10.424 -5.075 -1.676 1.00 0.58 H new ATOM 0 HB2 ASN A 57 8.294 -3.305 -2.447 1.00 0.66 H new ATOM 0 HB3 ASN A 57 8.652 -2.991 -0.761 1.00 0.66 H new ATOM 0 HD21 ASN A 57 12.060 -1.879 -1.395 1.00 2.09 H new ATOM 0 HD22 ASN A 57 11.112 -2.811 -0.233 1.00 2.09 H new ATOM 926 N PHE A 58 7.779 -5.331 0.332 1.00 0.63 N ATOM 927 CA PHE A 58 7.358 -5.737 1.685 1.00 0.67 C ATOM 928 C PHE A 58 7.992 -7.056 2.156 1.00 0.60 C ATOM 929 O PHE A 58 8.435 -7.136 3.304 1.00 0.59 O ATOM 930 CB PHE A 58 5.829 -5.801 1.749 1.00 0.79 C ATOM 931 CG PHE A 58 5.254 -6.582 2.918 1.00 1.30 C ATOM 932 CD1 PHE A 58 5.230 -6.025 4.209 1.00 1.40 C ATOM 933 CD2 PHE A 58 4.752 -7.880 2.709 1.00 2.82 C ATOM 934 CE1 PHE A 58 4.719 -6.768 5.289 1.00 1.84 C ATOM 935 CE2 PHE A 58 4.238 -8.622 3.787 1.00 3.42 C ATOM 936 CZ PHE A 58 4.221 -8.064 5.076 1.00 2.61 C ATOM 0 H PHE A 58 7.008 -5.087 -0.290 1.00 0.63 H new ATOM 0 HA PHE A 58 7.723 -4.978 2.377 1.00 0.67 H new ATOM 0 HB2 PHE A 58 5.442 -4.783 1.790 1.00 0.79 H new ATOM 0 HB3 PHE A 58 5.463 -6.245 0.823 1.00 0.79 H new ATOM 0 HD1 PHE A 58 5.604 -5.025 4.372 1.00 1.40 H new ATOM 0 HD2 PHE A 58 4.762 -8.308 1.717 1.00 2.82 H new ATOM 0 HE1 PHE A 58 4.710 -6.342 6.281 1.00 1.84 H new ATOM 0 HE2 PHE A 58 3.857 -9.619 3.624 1.00 3.42 H new ATOM 0 HZ PHE A 58 3.824 -8.632 5.904 1.00 2.61 H new ATOM 946 N GLU A 59 8.033 -8.083 1.306 1.00 0.62 N ATOM 947 CA GLU A 59 8.615 -9.374 1.666 1.00 0.63 C ATOM 948 C GLU A 59 10.146 -9.343 1.619 1.00 0.60 C ATOM 949 O GLU A 59 10.796 -9.985 2.439 1.00 0.65 O ATOM 950 CB GLU A 59 8.090 -10.432 0.688 1.00 0.78 C ATOM 951 CG GLU A 59 6.767 -11.054 1.153 1.00 1.04 C ATOM 952 CD GLU A 59 6.969 -12.128 2.226 1.00 1.28 C ATOM 953 OE1 GLU A 59 7.321 -11.747 3.365 1.00 2.04 O ATOM 954 OE2 GLU A 59 6.732 -13.315 1.907 1.00 2.07 O ATOM 0 H GLU A 59 7.666 -8.043 0.355 1.00 0.62 H new ATOM 0 HA GLU A 59 8.326 -9.613 2.689 1.00 0.63 H new ATOM 0 HB2 GLU A 59 7.950 -9.978 -0.293 1.00 0.78 H new ATOM 0 HB3 GLU A 59 8.837 -11.218 0.572 1.00 0.78 H new ATOM 0 HG2 GLU A 59 6.119 -10.270 1.545 1.00 1.04 H new ATOM 0 HG3 GLU A 59 6.255 -11.492 0.297 1.00 1.04 H new ATOM 961 N ASP A 60 10.725 -8.596 0.675 1.00 0.62 N ATOM 962 CA ASP A 60 12.167 -8.537 0.423 1.00 0.70 C ATOM 963 C ASP A 60 12.826 -7.976 1.659 1.00 0.68 C ATOM 964 O ASP A 60 13.810 -8.505 2.172 1.00 0.81 O ATOM 965 CB ASP A 60 12.504 -7.594 -0.752 1.00 0.78 C ATOM 966 CG ASP A 60 13.417 -8.242 -1.788 1.00 1.08 C ATOM 967 OD1 ASP A 60 14.441 -8.822 -1.369 1.00 1.75 O ATOM 968 OD2 ASP A 60 13.094 -8.125 -2.989 1.00 2.20 O ATOM 0 H ASP A 60 10.188 -7.998 0.047 1.00 0.62 H new ATOM 0 HA ASP A 60 12.517 -9.540 0.178 1.00 0.70 H new ATOM 0 HB2 ASP A 60 11.579 -7.279 -1.236 1.00 0.78 H new ATOM 0 HB3 ASP A 60 12.983 -6.695 -0.364 1.00 0.78 H new ATOM 973 N VAL A 61 12.257 -6.865 2.135 1.00 0.64 N ATOM 974 CA VAL A 61 12.805 -6.223 3.299 1.00 0.73 C ATOM 975 C VAL A 61 12.642 -7.140 4.506 1.00 0.60 C ATOM 976 O VAL A 61 13.494 -7.157 5.392 1.00 0.81 O ATOM 977 CB VAL A 61 12.234 -4.829 3.562 1.00 0.88 C ATOM 978 CG1 VAL A 61 12.536 -3.864 2.412 1.00 2.38 C ATOM 979 CG2 VAL A 61 10.738 -4.905 3.813 1.00 2.59 C ATOM 0 H VAL A 61 11.437 -6.411 1.733 1.00 0.64 H new ATOM 0 HA VAL A 61 13.865 -6.055 3.109 1.00 0.73 H new ATOM 0 HB VAL A 61 12.722 -4.438 4.455 1.00 0.88 H new ATOM 0 HG11 VAL A 61 12.113 -2.885 2.638 1.00 2.38 H new ATOM 0 HG12 VAL A 61 13.615 -3.773 2.287 1.00 2.38 H new ATOM 0 HG13 VAL A 61 12.095 -4.246 1.491 1.00 2.38 H new ATOM 0 HG21 VAL A 61 10.349 -3.904 3.998 1.00 2.59 H new ATOM 0 HG22 VAL A 61 10.244 -5.331 2.940 1.00 2.59 H new ATOM 0 HG23 VAL A 61 10.546 -5.535 4.681 1.00 2.59 H new ATOM 989 N GLY A 62 11.552 -7.915 4.530 1.00 0.43 N ATOM 990 CA GLY A 62 11.362 -8.918 5.562 1.00 0.57 C ATOM 991 C GLY A 62 10.841 -8.229 6.812 1.00 0.73 C ATOM 992 O GLY A 62 11.427 -8.350 7.886 1.00 1.75 O ATOM 0 H GLY A 62 10.797 -7.861 3.847 1.00 0.43 H new ATOM 0 HA2 GLY A 62 10.657 -9.678 5.226 1.00 0.57 H new ATOM 0 HA3 GLY A 62 12.302 -9.427 5.774 1.00 0.57 H new ATOM 996 N HIS A 63 9.763 -7.454 6.639 1.00 0.53 N ATOM 997 CA HIS A 63 9.235 -6.522 7.627 1.00 0.52 C ATOM 998 C HIS A 63 9.006 -7.152 9.001 1.00 0.60 C ATOM 999 O HIS A 63 8.775 -8.355 9.127 1.00 1.21 O ATOM 1000 CB HIS A 63 7.917 -5.925 7.107 1.00 0.57 C ATOM 1001 CG HIS A 63 8.052 -4.616 6.384 1.00 0.56 C ATOM 1002 ND1 HIS A 63 8.080 -4.484 5.025 1.00 0.78 N ATOM 1003 CD2 HIS A 63 8.065 -3.362 6.940 1.00 0.41 C ATOM 1004 CE1 HIS A 63 8.118 -3.171 4.746 1.00 0.73 C ATOM 1005 NE2 HIS A 63 8.114 -2.445 5.880 1.00 0.47 N ATOM 0 H HIS A 63 9.220 -7.464 5.776 1.00 0.53 H new ATOM 0 HA HIS A 63 9.989 -5.747 7.764 1.00 0.52 H new ATOM 0 HB2 HIS A 63 7.449 -6.646 6.437 1.00 0.57 H new ATOM 0 HB3 HIS A 63 7.240 -5.788 7.951 1.00 0.57 H new ATOM 0 HD2 HIS A 63 8.042 -3.126 7.994 1.00 0.41 H new ATOM 0 HE1 HIS A 63 8.148 -2.755 3.750 1.00 0.73 H new ATOM 0 HE2 HIS A 63 8.141 -1.428 5.954 1.00 0.47 H new ATOM 1013 N SER A 64 9.003 -6.304 10.034 1.00 0.48 N ATOM 1014 CA SER A 64 8.695 -6.696 11.397 1.00 0.60 C ATOM 1015 C SER A 64 7.194 -6.961 11.573 1.00 0.54 C ATOM 1016 O SER A 64 6.356 -6.574 10.759 1.00 0.48 O ATOM 1017 CB SER A 64 9.186 -5.582 12.330 1.00 0.82 C ATOM 1018 OG SER A 64 8.834 -4.323 11.791 1.00 2.28 O ATOM 0 H SER A 64 9.219 -5.312 9.937 1.00 0.48 H new ATOM 0 HA SER A 64 9.201 -7.630 11.642 1.00 0.60 H new ATOM 0 HB2 SER A 64 8.745 -5.702 13.319 1.00 0.82 H new ATOM 0 HB3 SER A 64 10.267 -5.647 12.453 1.00 0.82 H new ATOM 0 HG SER A 64 9.147 -3.612 12.389 1.00 2.28 H new ATOM 1024 N THR A 65 6.821 -7.616 12.673 1.00 0.65 N ATOM 1025 CA THR A 65 5.430 -7.939 12.931 1.00 0.70 C ATOM 1026 C THR A 65 4.634 -6.688 13.294 1.00 0.65 C ATOM 1027 O THR A 65 3.507 -6.527 12.837 1.00 0.67 O ATOM 1028 CB THR A 65 5.403 -8.988 14.041 1.00 0.88 C ATOM 1029 OG1 THR A 65 5.870 -10.206 13.503 1.00 1.00 O ATOM 1030 CG2 THR A 65 4.008 -9.199 14.606 1.00 1.03 C ATOM 0 H THR A 65 7.468 -7.931 13.396 1.00 0.65 H new ATOM 0 HA THR A 65 4.954 -8.343 12.038 1.00 0.70 H new ATOM 0 HB THR A 65 6.034 -8.638 14.858 1.00 0.88 H new ATOM 0 HG1 THR A 65 5.863 -10.895 14.200 1.00 1.00 H new ATOM 0 HG21 THR A 65 4.044 -9.954 15.391 1.00 1.03 H new ATOM 0 HG22 THR A 65 3.638 -8.261 15.021 1.00 1.03 H new ATOM 0 HG23 THR A 65 3.340 -9.533 13.812 1.00 1.03 H new ATOM 1038 N ASP A 66 5.229 -5.767 14.056 1.00 0.68 N ATOM 1039 CA ASP A 66 4.563 -4.518 14.422 1.00 0.76 C ATOM 1040 C ASP A 66 4.185 -3.754 13.153 1.00 0.65 C ATOM 1041 O ASP A 66 3.147 -3.110 13.044 1.00 0.69 O ATOM 1042 CB ASP A 66 5.529 -3.680 15.276 1.00 0.92 C ATOM 1043 CG ASP A 66 4.823 -2.818 16.319 1.00 1.81 C ATOM 1044 OD1 ASP A 66 3.704 -3.195 16.723 1.00 2.44 O ATOM 1045 OD2 ASP A 66 5.449 -1.816 16.728 1.00 2.98 O ATOM 0 H ASP A 66 6.172 -5.865 14.431 1.00 0.68 H new ATOM 0 HA ASP A 66 3.657 -4.724 14.991 1.00 0.76 H new ATOM 0 HB2 ASP A 66 6.229 -4.347 15.780 1.00 0.92 H new ATOM 0 HB3 ASP A 66 6.117 -3.037 14.621 1.00 0.92 H new ATOM 1050 N ALA A 67 5.027 -3.896 12.130 1.00 0.54 N ATOM 1051 CA ALA A 67 4.809 -3.301 10.835 1.00 0.46 C ATOM 1052 C ALA A 67 3.576 -3.946 10.178 1.00 0.47 C ATOM 1053 O ALA A 67 2.687 -3.267 9.667 1.00 0.56 O ATOM 1054 CB ALA A 67 6.121 -3.471 10.053 1.00 0.50 C ATOM 0 H ALA A 67 5.889 -4.438 12.190 1.00 0.54 H new ATOM 0 HA ALA A 67 4.579 -2.236 10.877 1.00 0.46 H new ATOM 0 HB1 ALA A 67 6.012 -3.036 9.060 1.00 0.50 H new ATOM 0 HB2 ALA A 67 6.929 -2.966 10.583 1.00 0.50 H new ATOM 0 HB3 ALA A 67 6.355 -4.532 9.961 1.00 0.50 H new ATOM 1060 N ARG A 68 3.438 -5.270 10.262 1.00 0.49 N ATOM 1061 CA ARG A 68 2.218 -5.899 9.778 1.00 0.61 C ATOM 1062 C ARG A 68 0.977 -5.425 10.591 1.00 0.68 C ATOM 1063 O ARG A 68 -0.144 -5.609 10.132 1.00 0.82 O ATOM 1064 CB ARG A 68 2.319 -7.428 9.906 1.00 0.71 C ATOM 1065 CG ARG A 68 2.734 -8.113 8.599 1.00 1.06 C ATOM 1066 CD ARG A 68 3.827 -9.163 8.843 1.00 1.80 C ATOM 1067 NE ARG A 68 3.619 -10.373 8.034 1.00 2.20 N ATOM 1068 CZ ARG A 68 2.733 -11.337 8.321 1.00 2.60 C ATOM 1069 NH1 ARG A 68 1.964 -11.240 9.407 1.00 3.63 N ATOM 1070 NH2 ARG A 68 2.616 -12.397 7.520 1.00 2.96 N ATOM 0 H ARG A 68 4.134 -5.907 10.649 1.00 0.49 H new ATOM 0 HA ARG A 68 2.099 -5.612 8.733 1.00 0.61 H new ATOM 0 HB2 ARG A 68 3.041 -7.675 10.684 1.00 0.71 H new ATOM 0 HB3 ARG A 68 1.356 -7.824 10.228 1.00 0.71 H new ATOM 0 HG2 ARG A 68 1.865 -8.588 8.143 1.00 1.06 H new ATOM 0 HG3 ARG A 68 3.096 -7.366 7.893 1.00 1.06 H new ATOM 0 HD2 ARG A 68 4.801 -8.733 8.609 1.00 1.80 H new ATOM 0 HD3 ARG A 68 3.843 -9.431 9.899 1.00 1.80 H new ATOM 0 HE ARG A 68 4.189 -10.487 7.196 1.00 2.20 H new ATOM 0 HH11 ARG A 68 2.049 -10.431 10.022 1.00 3.63 H new ATOM 0 HH12 ARG A 68 1.291 -11.975 9.623 1.00 3.63 H new ATOM 0 HH21 ARG A 68 3.201 -12.475 6.688 1.00 2.96 H new ATOM 0 HH22 ARG A 68 1.941 -13.130 7.739 1.00 2.96 H new ATOM 1084 N GLU A 69 1.118 -4.878 11.810 1.00 0.67 N ATOM 1085 CA GLU A 69 -0.030 -4.439 12.623 1.00 0.77 C ATOM 1086 C GLU A 69 -0.509 -3.057 12.211 1.00 0.73 C ATOM 1087 O GLU A 69 -1.707 -2.859 12.032 1.00 0.77 O ATOM 1088 CB GLU A 69 0.300 -4.388 14.122 1.00 0.94 C ATOM 1089 CG GLU A 69 0.322 -5.780 14.759 1.00 1.11 C ATOM 1090 CD GLU A 69 -0.749 -5.911 15.847 1.00 1.41 C ATOM 1091 OE1 GLU A 69 -1.942 -5.794 15.483 1.00 2.47 O ATOM 1092 OE2 GLU A 69 -0.368 -6.144 17.015 1.00 2.33 O ATOM 0 H GLU A 69 2.022 -4.728 12.257 1.00 0.67 H new ATOM 0 HA GLU A 69 -0.810 -5.180 12.447 1.00 0.77 H new ATOM 0 HB2 GLU A 69 1.270 -3.911 14.262 1.00 0.94 H new ATOM 0 HB3 GLU A 69 -0.437 -3.768 14.633 1.00 0.94 H new ATOM 0 HG2 GLU A 69 0.158 -6.536 13.991 1.00 1.11 H new ATOM 0 HG3 GLU A 69 1.305 -5.970 15.189 1.00 1.11 H new ATOM 1099 N LEU A 70 0.389 -2.086 12.019 1.00 0.71 N ATOM 1100 CA LEU A 70 -0.015 -0.808 11.482 1.00 0.75 C ATOM 1101 C LEU A 70 -0.678 -1.006 10.125 1.00 0.65 C ATOM 1102 O LEU A 70 -1.581 -0.249 9.774 1.00 0.69 O ATOM 1103 CB LEU A 70 1.229 0.049 11.329 1.00 0.86 C ATOM 1104 CG LEU A 70 1.841 0.513 12.657 1.00 0.84 C ATOM 1105 CD1 LEU A 70 3.342 0.193 12.724 1.00 2.09 C ATOM 1106 CD2 LEU A 70 1.612 2.009 12.847 1.00 1.23 C ATOM 0 H LEU A 70 1.384 -2.170 12.228 1.00 0.71 H new ATOM 0 HA LEU A 70 -0.729 -0.323 12.148 1.00 0.75 H new ATOM 0 HB2 LEU A 70 1.979 -0.515 10.774 1.00 0.86 H new ATOM 0 HB3 LEU A 70 0.981 0.925 10.730 1.00 0.86 H new ATOM 0 HG LEU A 70 1.347 -0.030 13.463 1.00 0.84 H new ATOM 0 HD11 LEU A 70 3.745 0.535 13.677 1.00 2.09 H new ATOM 0 HD12 LEU A 70 3.489 -0.883 12.633 1.00 2.09 H new ATOM 0 HD13 LEU A 70 3.859 0.700 11.909 1.00 2.09 H new ATOM 0 HD21 LEU A 70 2.051 2.327 13.793 1.00 1.23 H new ATOM 0 HD22 LEU A 70 2.080 2.556 12.028 1.00 1.23 H new ATOM 0 HD23 LEU A 70 0.542 2.215 12.856 1.00 1.23 H new ATOM 1118 N SER A 71 -0.302 -2.058 9.383 1.00 0.60 N ATOM 1119 CA SER A 71 -0.971 -2.343 8.127 1.00 0.63 C ATOM 1120 C SER A 71 -2.491 -2.406 8.292 1.00 0.61 C ATOM 1121 O SER A 71 -3.250 -1.992 7.419 1.00 0.66 O ATOM 1122 CB SER A 71 -0.380 -3.574 7.432 1.00 0.69 C ATOM 1123 OG SER A 71 -1.131 -4.740 7.670 1.00 2.17 O ATOM 0 H SER A 71 0.445 -2.706 9.632 1.00 0.60 H new ATOM 0 HA SER A 71 -0.782 -1.505 7.456 1.00 0.63 H new ATOM 0 HB2 SER A 71 -0.329 -3.392 6.359 1.00 0.69 H new ATOM 0 HB3 SER A 71 0.642 -3.727 7.778 1.00 0.69 H new ATOM 0 HG SER A 71 -0.871 -5.126 8.532 1.00 2.17 H new ATOM 1129 N LYS A 72 -2.958 -2.876 9.447 1.00 0.64 N ATOM 1130 CA LYS A 72 -4.373 -3.010 9.737 1.00 0.70 C ATOM 1131 C LYS A 72 -5.102 -1.670 9.647 1.00 0.63 C ATOM 1132 O LYS A 72 -6.227 -1.644 9.159 1.00 0.72 O ATOM 1133 CB LYS A 72 -4.532 -3.625 11.135 1.00 0.92 C ATOM 1134 CG LYS A 72 -5.811 -4.462 11.229 1.00 1.08 C ATOM 1135 CD LYS A 72 -5.492 -5.898 10.799 1.00 1.75 C ATOM 1136 CE LYS A 72 -6.752 -6.768 10.784 1.00 2.13 C ATOM 1137 NZ LYS A 72 -6.911 -7.547 12.032 1.00 3.09 N ATOM 0 H LYS A 72 -2.353 -3.176 10.212 1.00 0.64 H new ATOM 0 HA LYS A 72 -4.826 -3.662 8.990 1.00 0.70 H new ATOM 0 HB2 LYS A 72 -3.668 -4.250 11.361 1.00 0.92 H new ATOM 0 HB3 LYS A 72 -4.557 -2.833 11.883 1.00 0.92 H new ATOM 0 HG2 LYS A 72 -6.196 -4.450 12.249 1.00 1.08 H new ATOM 0 HG3 LYS A 72 -6.587 -4.040 10.590 1.00 1.08 H new ATOM 0 HD2 LYS A 72 -5.041 -5.891 9.807 1.00 1.75 H new ATOM 0 HD3 LYS A 72 -4.758 -6.329 11.480 1.00 1.75 H new ATOM 0 HE2 LYS A 72 -7.627 -6.134 10.640 1.00 2.13 H new ATOM 0 HE3 LYS A 72 -6.710 -7.450 9.935 1.00 2.13 H new ATOM 0 HZ1 LYS A 72 -7.777 -8.120 11.976 1.00 3.09 H new ATOM 0 HZ2 LYS A 72 -6.090 -8.172 12.158 1.00 3.09 H new ATOM 0 HZ3 LYS A 72 -6.978 -6.897 12.841 1.00 3.09 H new ATOM 1151 N THR A 73 -4.481 -0.572 10.090 1.00 0.62 N ATOM 1152 CA THR A 73 -5.096 0.754 10.034 1.00 0.64 C ATOM 1153 C THR A 73 -4.816 1.438 8.687 1.00 0.53 C ATOM 1154 O THR A 73 -5.272 2.552 8.445 1.00 0.67 O ATOM 1155 CB THR A 73 -4.675 1.572 11.271 1.00 0.81 C ATOM 1156 OG1 THR A 73 -5.705 2.459 11.640 1.00 1.56 O ATOM 1157 CG2 THR A 73 -3.387 2.374 11.103 1.00 1.23 C ATOM 0 H THR A 73 -3.545 -0.579 10.494 1.00 0.62 H new ATOM 0 HA THR A 73 -6.182 0.668 10.079 1.00 0.64 H new ATOM 0 HB THR A 73 -4.484 0.829 12.045 1.00 0.81 H new ATOM 0 HG1 THR A 73 -5.428 2.972 12.427 1.00 1.56 H new ATOM 0 HG21 THR A 73 -3.173 2.916 12.024 1.00 1.23 H new ATOM 0 HG22 THR A 73 -2.563 1.696 10.881 1.00 1.23 H new ATOM 0 HG23 THR A 73 -3.504 3.083 10.284 1.00 1.23 H new ATOM 1165 N PHE A 74 -4.045 0.796 7.805 1.00 0.42 N ATOM 1166 CA PHE A 74 -3.679 1.351 6.508 1.00 0.39 C ATOM 1167 C PHE A 74 -4.504 0.750 5.392 1.00 0.37 C ATOM 1168 O PHE A 74 -4.634 1.365 4.342 1.00 0.42 O ATOM 1169 CB PHE A 74 -2.230 1.014 6.197 1.00 0.47 C ATOM 1170 CG PHE A 74 -1.193 1.597 7.101 1.00 0.51 C ATOM 1171 CD1 PHE A 74 -1.495 2.462 8.169 1.00 1.89 C ATOM 1172 CD2 PHE A 74 0.128 1.247 6.824 1.00 2.00 C ATOM 1173 CE1 PHE A 74 -0.467 2.932 8.994 1.00 1.86 C ATOM 1174 CE2 PHE A 74 1.154 1.775 7.595 1.00 2.10 C ATOM 1175 CZ PHE A 74 0.853 2.571 8.706 1.00 0.75 C ATOM 0 H PHE A 74 -3.656 -0.131 7.977 1.00 0.42 H new ATOM 0 HA PHE A 74 -3.848 2.426 6.565 1.00 0.39 H new ATOM 0 HB2 PHE A 74 -2.123 -0.071 6.212 1.00 0.47 H new ATOM 0 HB3 PHE A 74 -2.016 1.341 5.179 1.00 0.47 H new ATOM 0 HD1 PHE A 74 -2.516 2.762 8.351 1.00 1.89 H new ATOM 0 HD2 PHE A 74 0.351 0.569 6.014 1.00 2.00 H new ATOM 0 HE1 PHE A 74 -0.690 3.564 9.841 1.00 1.86 H new ATOM 0 HE2 PHE A 74 2.183 1.572 7.338 1.00 2.10 H new ATOM 0 HZ PHE A 74 1.651 2.911 9.350 1.00 0.75 H new ATOM 1185 N ILE A 75 -4.990 -0.482 5.536 1.00 0.38 N ATOM 1186 CA ILE A 75 -5.808 -1.061 4.495 1.00 0.38 C ATOM 1187 C ILE A 75 -7.009 -0.141 4.326 1.00 0.39 C ATOM 1188 O ILE A 75 -7.604 0.272 5.312 1.00 0.52 O ATOM 1189 CB ILE A 75 -6.134 -2.524 4.854 1.00 0.42 C ATOM 1190 CG1 ILE A 75 -5.666 -3.456 3.728 1.00 0.68 C ATOM 1191 CG2 ILE A 75 -7.616 -2.779 5.157 1.00 0.62 C ATOM 1192 CD1 ILE A 75 -5.443 -4.883 4.242 1.00 0.94 C ATOM 0 H ILE A 75 -4.831 -1.080 6.347 1.00 0.38 H new ATOM 0 HA ILE A 75 -5.309 -1.125 3.528 1.00 0.38 H new ATOM 0 HB ILE A 75 -5.594 -2.735 5.777 1.00 0.42 H new ATOM 0 HG12 ILE A 75 -6.408 -3.467 2.930 1.00 0.68 H new ATOM 0 HG13 ILE A 75 -4.741 -3.074 3.298 1.00 0.68 H new ATOM 0 HG21 ILE A 75 -7.762 -3.831 5.400 1.00 0.62 H new ATOM 0 HG22 ILE A 75 -7.925 -2.165 6.003 1.00 0.62 H new ATOM 0 HG23 ILE A 75 -8.215 -2.522 4.284 1.00 0.62 H new ATOM 0 HD11 ILE A 75 -5.112 -5.518 3.420 1.00 0.94 H new ATOM 0 HD12 ILE A 75 -4.682 -4.874 5.023 1.00 0.94 H new ATOM 0 HD13 ILE A 75 -6.376 -5.273 4.649 1.00 0.94 H new ATOM 1204 N ILE A 76 -7.322 0.201 3.081 1.00 0.37 N ATOM 1205 CA ILE A 76 -8.494 0.991 2.734 1.00 0.40 C ATOM 1206 C ILE A 76 -9.395 0.189 1.787 1.00 0.45 C ATOM 1207 O ILE A 76 -10.515 0.591 1.471 1.00 0.54 O ATOM 1208 CB ILE A 76 -8.053 2.361 2.172 1.00 0.38 C ATOM 1209 CG1 ILE A 76 -7.160 2.249 0.921 1.00 0.39 C ATOM 1210 CG2 ILE A 76 -7.269 3.147 3.222 1.00 0.41 C ATOM 1211 CD1 ILE A 76 -8.008 2.209 -0.328 1.00 0.60 C ATOM 0 H ILE A 76 -6.759 -0.068 2.274 1.00 0.37 H new ATOM 0 HA ILE A 76 -9.093 1.204 3.619 1.00 0.40 H new ATOM 0 HB ILE A 76 -8.977 2.870 1.898 1.00 0.38 H new ATOM 0 HG12 ILE A 76 -6.476 3.097 0.877 1.00 0.39 H new ATOM 0 HG13 ILE A 76 -6.548 1.349 0.982 1.00 0.39 H new ATOM 0 HG21 ILE A 76 -6.968 4.109 2.807 1.00 0.41 H new ATOM 0 HG22 ILE A 76 -7.897 3.311 4.098 1.00 0.41 H new ATOM 0 HG23 ILE A 76 -6.382 2.583 3.512 1.00 0.41 H new ATOM 0 HD11 ILE A 76 -7.363 2.130 -1.203 1.00 0.60 H new ATOM 0 HD12 ILE A 76 -8.674 1.347 -0.288 1.00 0.60 H new ATOM 0 HD13 ILE A 76 -8.600 3.122 -0.395 1.00 0.60 H new ATOM 1223 N GLY A 77 -8.922 -0.965 1.307 1.00 0.59 N ATOM 1224 CA GLY A 77 -9.654 -1.754 0.342 1.00 0.76 C ATOM 1225 C GLY A 77 -8.929 -3.062 0.072 1.00 0.55 C ATOM 1226 O GLY A 77 -7.914 -3.383 0.693 1.00 0.47 O ATOM 0 H GLY A 77 -8.026 -1.367 1.581 1.00 0.59 H new ATOM 0 HA2 GLY A 77 -10.658 -1.957 0.715 1.00 0.76 H new ATOM 0 HA3 GLY A 77 -9.766 -1.194 -0.586 1.00 0.76 H new ATOM 1230 N GLU A 78 -9.445 -3.817 -0.888 1.00 0.57 N ATOM 1231 CA GLU A 78 -8.810 -5.006 -1.418 1.00 0.51 C ATOM 1232 C GLU A 78 -8.904 -4.885 -2.934 1.00 0.60 C ATOM 1233 O GLU A 78 -9.763 -4.154 -3.431 1.00 0.70 O ATOM 1234 CB GLU A 78 -9.532 -6.242 -0.852 1.00 0.49 C ATOM 1235 CG GLU A 78 -9.018 -7.587 -1.368 1.00 2.09 C ATOM 1236 CD GLU A 78 -9.735 -8.768 -0.705 1.00 2.06 C ATOM 1237 OE1 GLU A 78 -10.839 -9.150 -1.150 1.00 2.85 O ATOM 1238 OE2 GLU A 78 -9.174 -9.262 0.299 1.00 2.42 O ATOM 0 H GLU A 78 -10.341 -3.610 -1.329 1.00 0.57 H new ATOM 0 HA GLU A 78 -7.762 -5.111 -1.136 1.00 0.51 H new ATOM 0 HB2 GLU A 78 -9.443 -6.229 0.234 1.00 0.49 H new ATOM 0 HB3 GLU A 78 -10.594 -6.162 -1.086 1.00 0.49 H new ATOM 0 HG2 GLU A 78 -9.157 -7.638 -2.448 1.00 2.09 H new ATOM 0 HG3 GLU A 78 -7.947 -7.662 -1.181 1.00 2.09 H new ATOM 1245 N LEU A 79 -8.030 -5.587 -3.657 1.00 0.70 N ATOM 1246 CA LEU A 79 -8.180 -5.784 -5.088 1.00 0.86 C ATOM 1247 C LEU A 79 -9.591 -6.304 -5.357 1.00 0.53 C ATOM 1248 O LEU A 79 -10.090 -7.149 -4.617 1.00 0.63 O ATOM 1249 CB LEU A 79 -7.100 -6.779 -5.554 1.00 1.37 C ATOM 1250 CG LEU A 79 -5.889 -6.067 -6.164 1.00 0.86 C ATOM 1251 CD1 LEU A 79 -5.306 -5.017 -5.226 1.00 1.40 C ATOM 1252 CD2 LEU A 79 -4.798 -7.077 -6.544 1.00 1.86 C ATOM 0 H LEU A 79 -7.202 -6.032 -3.262 1.00 0.70 H new ATOM 0 HA LEU A 79 -8.050 -4.854 -5.642 1.00 0.86 H new ATOM 0 HB2 LEU A 79 -6.776 -7.385 -4.708 1.00 1.37 H new ATOM 0 HB3 LEU A 79 -7.528 -7.461 -6.289 1.00 1.37 H new ATOM 0 HG LEU A 79 -6.243 -5.559 -7.061 1.00 0.86 H new ATOM 0 HD11 LEU A 79 -4.450 -4.539 -5.702 1.00 1.40 H new ATOM 0 HD12 LEU A 79 -6.064 -4.266 -5.005 1.00 1.40 H new ATOM 0 HD13 LEU A 79 -4.987 -5.494 -4.299 1.00 1.40 H new ATOM 0 HD21 LEU A 79 -3.948 -6.549 -6.975 1.00 1.86 H new ATOM 0 HD22 LEU A 79 -4.476 -7.617 -5.654 1.00 1.86 H new ATOM 0 HD23 LEU A 79 -5.194 -7.783 -7.273 1.00 1.86 H new ATOM 1264 N HIS A 80 -10.243 -5.789 -6.397 1.00 0.43 N ATOM 1265 CA HIS A 80 -11.575 -6.234 -6.782 1.00 0.58 C ATOM 1266 C HIS A 80 -11.654 -7.762 -6.865 1.00 0.93 C ATOM 1267 O HIS A 80 -10.655 -8.444 -7.103 1.00 1.10 O ATOM 1268 CB HIS A 80 -11.974 -5.615 -8.131 1.00 0.66 C ATOM 1269 CG HIS A 80 -13.183 -4.728 -8.071 1.00 0.74 C ATOM 1270 ND1 HIS A 80 -14.289 -4.776 -8.891 1.00 1.26 N ATOM 1271 CD2 HIS A 80 -13.331 -3.663 -7.233 1.00 0.90 C ATOM 1272 CE1 HIS A 80 -15.094 -3.759 -8.530 1.00 1.22 C ATOM 1273 NE2 HIS A 80 -14.553 -3.058 -7.525 1.00 0.96 N ATOM 0 H HIS A 80 -9.862 -5.054 -6.993 1.00 0.43 H new ATOM 0 HA HIS A 80 -12.271 -5.901 -6.012 1.00 0.58 H new ATOM 0 HB2 HIS A 80 -11.133 -5.038 -8.515 1.00 0.66 H new ATOM 0 HB3 HIS A 80 -12.162 -6.418 -8.844 1.00 0.66 H new ATOM 0 HD2 HIS A 80 -12.628 -3.345 -6.478 1.00 0.90 H new ATOM 0 HE1 HIS A 80 -16.047 -3.538 -8.989 1.00 1.22 H new ATOM 0 HE2 HIS A 80 -14.956 -2.242 -7.064 1.00 0.96 H new