USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=17 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= 0.315 K(o=0.31,f=-2.7!) USER MOD Set 1.2: A 63 HIS : no HE2:sc=-0.00466 K(o=0.31,f=-1.7) USER MOD Set 2.1: A 26 HIS : no HD1:sc= -0.233 K(o=-0.39,f=-1.2) USER MOD Set 2.2: A 55 THR OG1 : rot -60:sc= -0.152 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 40:sc= 0.641 USER MOD Single : A 7 TYR OH : rot 30:sc= -0.15 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.168 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -128:sc= 1.18 (180deg=-0.366) USER MOD Single : A 15 HIS :FLIP no HE2:sc= -1.45 F(o=-2,f=-1.4) USER MOD Single : A 16 ASN : amide:sc= -1.78 K(o=-1.8,f=-6.9!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) 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 180:sc= 0.0248 USER MOD Single : A 21 THR OG1 : rot 84:sc= 0.292 USER MOD Single : A 27 HIS : no HD1:sc= -0.234 K(o=-0.23,f=-1) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 90:sc= 0.899 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0108 K(o=-0.011,f=-1.3) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -150:sc= -0.193 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= -0.306 X(o=-0.31,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.995 -2.034 0.423 1.00 0.97 N ATOM 66 CA LYS A 5 -13.771 -0.965 -0.540 1.00 0.72 C ATOM 67 C LYS A 5 -13.612 -1.463 -1.965 1.00 0.82 C ATOM 68 O LYS A 5 -13.900 -0.677 -2.857 1.00 1.72 O ATOM 69 CB LYS A 5 -12.565 -0.115 -0.141 1.00 1.10 C ATOM 70 CG LYS A 5 -12.919 1.202 0.559 1.00 1.57 C ATOM 71 CD LYS A 5 -13.852 2.076 -0.279 1.00 1.89 C ATOM 72 CE LYS A 5 -15.266 2.071 0.300 1.00 2.39 C ATOM 73 NZ LYS A 5 -16.222 2.673 -0.651 1.00 3.54 N ATOM 0 HA LYS A 5 -14.671 -0.350 -0.520 1.00 0.72 H new ATOM 0 HB2 LYS A 5 -11.925 -0.702 0.518 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -11.982 0.108 -1.035 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -13.392 0.985 1.517 1.00 1.57 H new ATOM 0 HG3 LYS A 5 -12.004 1.754 0.773 1.00 1.57 H new ATOM 0 HD2 LYS A 5 -13.471 3.097 -0.310 1.00 1.89 H new ATOM 0 HD3 LYS A 5 -13.874 1.712 -1.306 1.00 1.89 H new ATOM 0 HE2 LYS A 5 -15.567 1.049 0.528 1.00 2.39 H new ATOM 0 HE3 LYS A 5 -15.282 2.625 1.239 1.00 2.39 H new ATOM 0 HZ1 LYS A 5 -17.177 2.660 -0.239 1.00 3.54 H new ATOM 0 HZ2 LYS A 5 -15.943 3.655 -0.848 1.00 3.54 H new ATOM 0 HZ3 LYS A 5 -16.220 2.128 -1.537 1.00 3.54 H new ATOM 87 N TYR A 6 -13.190 -2.722 -2.156 1.00 0.74 N ATOM 88 CA TYR A 6 -13.033 -3.398 -3.439 1.00 0.64 C ATOM 89 C TYR A 6 -12.672 -2.449 -4.578 1.00 0.65 C ATOM 90 O TYR A 6 -13.553 -1.991 -5.299 1.00 0.80 O ATOM 91 CB TYR A 6 -14.316 -4.181 -3.747 1.00 0.67 C ATOM 92 CG TYR A 6 -14.552 -5.330 -2.791 1.00 0.73 C ATOM 93 CD1 TYR A 6 -13.579 -6.339 -2.688 1.00 1.81 C ATOM 94 CD2 TYR A 6 -15.717 -5.391 -1.998 1.00 2.07 C ATOM 95 CE1 TYR A 6 -13.742 -7.378 -1.765 1.00 1.86 C ATOM 96 CE2 TYR A 6 -15.879 -6.429 -1.062 1.00 2.39 C ATOM 97 CZ TYR A 6 -14.866 -7.404 -0.914 1.00 1.46 C ATOM 98 OH TYR A 6 -14.928 -8.333 0.078 1.00 1.96 O ATOM 0 H TYR A 6 -12.937 -3.323 -1.372 1.00 0.74 H new ATOM 0 HA TYR A 6 -12.190 -4.084 -3.358 1.00 0.64 H new ATOM 0 HB2 TYR A 6 -15.168 -3.502 -3.707 1.00 0.67 H new ATOM 0 HB3 TYR A 6 -14.264 -4.567 -4.765 1.00 0.67 H new ATOM 0 HD1 TYR A 6 -12.705 -6.312 -3.322 1.00 1.81 H new ATOM 0 HD2 TYR A 6 -16.485 -4.640 -2.109 1.00 2.07 H new ATOM 0 HE1 TYR A 6 -13.003 -8.164 -1.704 1.00 1.86 H new ATOM 0 HE2 TYR A 6 -16.774 -6.481 -0.459 1.00 2.39 H new ATOM 0 HH TYR A 6 -14.043 -8.436 0.485 1.00 1.96 H new ATOM 108 N TYR A 7 -11.384 -2.164 -4.781 1.00 0.58 N ATOM 109 CA TYR A 7 -10.960 -1.247 -5.797 1.00 0.60 C ATOM 110 C TYR A 7 -10.342 -2.008 -6.963 1.00 0.66 C ATOM 111 O TYR A 7 -9.834 -3.121 -6.810 1.00 0.66 O ATOM 112 CB TYR A 7 -9.991 -0.273 -5.134 1.00 0.50 C ATOM 113 CG TYR A 7 -10.669 0.830 -4.342 1.00 0.52 C ATOM 114 CD1 TYR A 7 -11.684 1.602 -4.940 1.00 2.05 C ATOM 115 CD2 TYR A 7 -10.280 1.105 -3.019 1.00 1.75 C ATOM 116 CE1 TYR A 7 -12.272 2.673 -4.250 1.00 2.20 C ATOM 117 CE2 TYR A 7 -10.887 2.161 -2.314 1.00 1.68 C ATOM 118 CZ TYR A 7 -11.863 2.967 -2.936 1.00 0.77 C ATOM 119 OH TYR A 7 -12.385 4.045 -2.285 1.00 0.96 O ATOM 0 H TYR A 7 -10.621 -2.570 -4.239 1.00 0.58 H new ATOM 0 HA TYR A 7 -11.793 -0.686 -6.220 1.00 0.60 H new ATOM 0 HB2 TYR A 7 -9.330 -0.830 -4.469 1.00 0.50 H new ATOM 0 HB3 TYR A 7 -9.363 0.179 -5.902 1.00 0.50 H new ATOM 0 HD1 TYR A 7 -12.014 1.367 -5.941 1.00 2.05 H new ATOM 0 HD2 TYR A 7 -9.516 0.507 -2.544 1.00 1.75 H new ATOM 0 HE1 TYR A 7 -13.036 3.270 -4.726 1.00 2.20 H new ATOM 0 HE2 TYR A 7 -10.604 2.355 -1.290 1.00 1.68 H new ATOM 0 HH TYR A 7 -13.296 4.212 -2.606 1.00 0.96 H new ATOM 129 N THR A 8 -10.414 -1.408 -8.148 1.00 0.72 N ATOM 130 CA THR A 8 -9.896 -2.003 -9.364 1.00 0.79 C ATOM 131 C THR A 8 -8.463 -1.524 -9.538 1.00 0.75 C ATOM 132 O THR A 8 -8.134 -0.436 -9.072 1.00 0.70 O ATOM 133 CB THR A 8 -10.748 -1.550 -10.559 1.00 0.91 C ATOM 134 OG1 THR A 8 -10.603 -0.160 -10.770 1.00 1.22 O ATOM 135 CG2 THR A 8 -12.230 -1.868 -10.357 1.00 0.79 C ATOM 0 H THR A 8 -10.837 -0.490 -8.286 1.00 0.72 H new ATOM 0 HA THR A 8 -9.928 -3.091 -9.307 1.00 0.79 H new ATOM 0 HB THR A 8 -10.391 -2.100 -11.430 1.00 0.91 H new ATOM 0 HG1 THR A 8 -11.150 0.114 -11.536 1.00 1.22 H new ATOM 0 HG21 THR A 8 -12.796 -1.531 -11.225 1.00 0.79 H new ATOM 0 HG22 THR A 8 -12.358 -2.944 -10.236 1.00 0.79 H new ATOM 0 HG23 THR A 8 -12.594 -1.356 -9.466 1.00 0.79 H new ATOM 143 N LEU A 9 -7.620 -2.277 -10.251 1.00 0.79 N ATOM 144 CA LEU A 9 -6.250 -1.849 -10.514 1.00 0.75 C ATOM 145 C LEU A 9 -6.218 -0.447 -11.115 1.00 0.70 C ATOM 146 O LEU A 9 -5.373 0.356 -10.736 1.00 0.67 O ATOM 147 CB LEU A 9 -5.480 -2.803 -11.440 1.00 0.86 C ATOM 148 CG LEU A 9 -5.527 -4.282 -11.048 1.00 0.90 C ATOM 149 CD1 LEU A 9 -5.297 -4.469 -9.548 1.00 1.04 C ATOM 150 CD2 LEU A 9 -6.861 -4.891 -11.482 1.00 1.00 C ATOM 0 H LEU A 9 -7.864 -3.182 -10.653 1.00 0.79 H new ATOM 0 HA LEU A 9 -5.754 -1.855 -9.543 1.00 0.75 H new ATOM 0 HB2 LEU A 9 -5.877 -2.700 -12.450 1.00 0.86 H new ATOM 0 HB3 LEU A 9 -4.437 -2.487 -11.473 1.00 0.86 H new ATOM 0 HG LEU A 9 -4.720 -4.803 -11.563 1.00 0.90 H new ATOM 0 HD11 LEU A 9 -5.337 -5.530 -9.303 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -4.319 -4.071 -9.277 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -6.071 -3.939 -8.992 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -6.889 -5.944 -11.201 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -7.679 -4.362 -10.992 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -6.967 -4.802 -12.563 1.00 1.00 H new ATOM 162 N GLU A 10 -7.133 -0.145 -12.041 1.00 0.74 N ATOM 163 CA GLU A 10 -7.214 1.185 -12.635 1.00 0.75 C ATOM 164 C GLU A 10 -7.470 2.240 -11.565 1.00 0.67 C ATOM 165 O GLU A 10 -6.876 3.315 -11.615 1.00 0.66 O ATOM 166 CB GLU A 10 -8.312 1.248 -13.705 1.00 0.92 C ATOM 167 CG GLU A 10 -7.770 0.834 -15.078 1.00 1.60 C ATOM 168 CD GLU A 10 -8.666 1.347 -16.209 1.00 1.78 C ATOM 169 OE1 GLU A 10 -8.754 2.586 -16.345 1.00 2.33 O ATOM 170 OE2 GLU A 10 -9.229 0.494 -16.929 1.00 2.68 O ATOM 0 H GLU A 10 -7.826 -0.806 -12.393 1.00 0.74 H new ATOM 0 HA GLU A 10 -6.256 1.392 -13.112 1.00 0.75 H new ATOM 0 HB2 GLU A 10 -9.136 0.593 -13.423 1.00 0.92 H new ATOM 0 HB3 GLU A 10 -8.713 2.260 -13.759 1.00 0.92 H new ATOM 0 HG2 GLU A 10 -6.760 1.225 -15.206 1.00 1.60 H new ATOM 0 HG3 GLU A 10 -7.700 -0.252 -15.131 1.00 1.60 H new ATOM 177 N GLU A 11 -8.317 1.936 -10.581 1.00 0.70 N ATOM 178 CA GLU A 11 -8.577 2.879 -9.512 1.00 0.68 C ATOM 179 C GLU A 11 -7.291 3.123 -8.727 1.00 0.54 C ATOM 180 O GLU A 11 -6.874 4.262 -8.562 1.00 0.62 O ATOM 181 CB GLU A 11 -9.717 2.385 -8.609 1.00 0.73 C ATOM 182 CG GLU A 11 -10.205 3.485 -7.656 1.00 0.93 C ATOM 183 CD GLU A 11 -10.839 4.667 -8.407 1.00 1.06 C ATOM 184 OE1 GLU A 11 -11.192 4.506 -9.598 1.00 2.42 O ATOM 185 OE2 GLU A 11 -10.913 5.789 -7.867 1.00 1.41 O ATOM 0 H GLU A 11 -8.825 1.054 -10.509 1.00 0.70 H new ATOM 0 HA GLU A 11 -8.904 3.828 -9.938 1.00 0.68 H new ATOM 0 HB2 GLU A 11 -10.548 2.044 -9.226 1.00 0.73 H new ATOM 0 HB3 GLU A 11 -9.376 1.527 -8.030 1.00 0.73 H new ATOM 0 HG2 GLU A 11 -10.933 3.065 -6.962 1.00 0.93 H new ATOM 0 HG3 GLU A 11 -9.367 3.844 -7.059 1.00 0.93 H new ATOM 192 N ILE A 12 -6.614 2.070 -8.265 1.00 0.41 N ATOM 193 CA ILE A 12 -5.427 2.246 -7.431 1.00 0.34 C ATOM 194 C ILE A 12 -4.323 2.968 -8.218 1.00 0.36 C ATOM 195 O ILE A 12 -3.548 3.738 -7.654 1.00 0.38 O ATOM 196 CB ILE A 12 -4.988 0.876 -6.883 1.00 0.39 C ATOM 197 CG1 ILE A 12 -6.144 0.283 -6.057 1.00 0.39 C ATOM 198 CG2 ILE A 12 -3.713 0.937 -6.034 1.00 0.56 C ATOM 199 CD1 ILE A 12 -6.585 -1.091 -6.567 1.00 0.62 C ATOM 0 H ILE A 12 -6.864 1.099 -8.452 1.00 0.41 H new ATOM 0 HA ILE A 12 -5.653 2.882 -6.575 1.00 0.34 H new ATOM 0 HB ILE A 12 -4.750 0.242 -7.737 1.00 0.39 H new ATOM 0 HG12 ILE A 12 -5.835 0.198 -5.015 1.00 0.39 H new ATOM 0 HG13 ILE A 12 -6.993 0.966 -6.083 1.00 0.39 H new ATOM 0 HG21 ILE A 12 -3.463 -0.063 -5.681 1.00 0.56 H new ATOM 0 HG22 ILE A 12 -2.892 1.325 -6.637 1.00 0.56 H new ATOM 0 HG23 ILE A 12 -3.876 1.593 -5.179 1.00 0.56 H new ATOM 0 HD11 ILE A 12 -7.402 -1.463 -5.949 1.00 0.62 H new ATOM 0 HD12 ILE A 12 -6.921 -1.005 -7.600 1.00 0.62 H new ATOM 0 HD13 ILE A 12 -5.746 -1.785 -6.515 1.00 0.62 H new ATOM 211 N LYS A 13 -4.308 2.813 -9.544 1.00 0.38 N ATOM 212 CA LYS A 13 -3.366 3.472 -10.446 1.00 0.45 C ATOM 213 C LYS A 13 -3.664 4.965 -10.637 1.00 0.51 C ATOM 214 O LYS A 13 -3.039 5.591 -11.489 1.00 0.84 O ATOM 215 CB LYS A 13 -3.336 2.696 -11.775 1.00 0.58 C ATOM 216 CG LYS A 13 -2.570 1.376 -11.570 1.00 0.87 C ATOM 217 CD LYS A 13 -3.019 0.259 -12.523 1.00 0.96 C ATOM 218 CE LYS A 13 -2.036 0.013 -13.671 1.00 1.45 C ATOM 219 NZ LYS A 13 -2.738 -0.273 -14.942 1.00 2.27 N ATOM 0 H LYS A 13 -4.970 2.209 -10.031 1.00 0.38 H new ATOM 0 HA LYS A 13 -2.373 3.450 -9.997 1.00 0.45 H new ATOM 0 HB2 LYS A 13 -4.352 2.493 -12.115 1.00 0.58 H new ATOM 0 HB3 LYS A 13 -2.855 3.294 -12.549 1.00 0.58 H new ATOM 0 HG2 LYS A 13 -1.504 1.557 -11.710 1.00 0.87 H new ATOM 0 HG3 LYS A 13 -2.704 1.042 -10.541 1.00 0.87 H new ATOM 0 HD2 LYS A 13 -3.144 -0.664 -11.957 1.00 0.96 H new ATOM 0 HD3 LYS A 13 -3.994 0.514 -12.937 1.00 0.96 H new ATOM 0 HE2 LYS A 13 -1.398 0.887 -13.797 1.00 1.45 H new ATOM 0 HE3 LYS A 13 -1.384 -0.824 -13.419 1.00 1.45 H new ATOM 0 HZ1 LYS A 13 -2.040 -0.434 -15.696 1.00 2.27 H new ATOM 0 HZ2 LYS A 13 -3.328 -1.122 -14.829 1.00 2.27 H new ATOM 0 HZ3 LYS A 13 -3.340 0.536 -15.195 1.00 2.27 H new ATOM 233 N LYS A 14 -4.557 5.571 -9.844 1.00 0.52 N ATOM 234 CA LYS A 14 -4.792 7.015 -9.859 1.00 0.73 C ATOM 235 C LYS A 14 -4.721 7.614 -8.450 1.00 0.59 C ATOM 236 O LYS A 14 -5.167 8.734 -8.238 1.00 0.85 O ATOM 237 CB LYS A 14 -6.112 7.316 -10.589 1.00 1.11 C ATOM 238 CG LYS A 14 -7.327 7.205 -9.660 1.00 1.70 C ATOM 239 CD LYS A 14 -8.541 6.537 -10.301 1.00 2.02 C ATOM 240 CE LYS A 14 -9.586 7.551 -10.765 1.00 2.95 C ATOM 241 NZ LYS A 14 -10.923 6.923 -10.825 1.00 3.97 N ATOM 0 H LYS A 14 -5.138 5.069 -9.172 1.00 0.52 H new ATOM 0 HA LYS A 14 -3.994 7.506 -10.416 1.00 0.73 H new ATOM 0 HB2 LYS A 14 -6.071 8.320 -11.012 1.00 1.11 H new ATOM 0 HB3 LYS A 14 -6.230 6.624 -11.423 1.00 1.11 H new ATOM 0 HG2 LYS A 14 -7.042 6.641 -8.772 1.00 1.70 H new ATOM 0 HG3 LYS A 14 -7.609 8.204 -9.327 1.00 1.70 H new ATOM 0 HD2 LYS A 14 -8.216 5.939 -11.152 1.00 2.02 H new ATOM 0 HD3 LYS A 14 -8.996 5.852 -9.585 1.00 2.02 H new ATOM 0 HE2 LYS A 14 -9.606 8.400 -10.082 1.00 2.95 H new ATOM 0 HE3 LYS A 14 -9.315 7.939 -11.747 1.00 2.95 H new ATOM 0 HZ1 LYS A 14 -11.346 7.095 -11.760 1.00 3.97 H new ATOM 0 HZ2 LYS A 14 -10.833 5.899 -10.669 1.00 3.97 H new ATOM 0 HZ3 LYS A 14 -11.533 7.333 -10.089 1.00 3.97 H new ATOM 255 N HIS A 15 -4.164 6.892 -7.473 1.00 0.51 N ATOM 256 CA HIS A 15 -4.039 7.367 -6.095 1.00 0.73 C ATOM 257 C HIS A 15 -2.573 7.601 -5.748 1.00 1.12 C ATOM 258 O HIS A 15 -2.143 7.334 -4.627 1.00 2.64 O ATOM 259 CB HIS A 15 -4.724 6.379 -5.151 1.00 0.96 C ATOM 260 CG HIS A 15 -6.207 6.610 -5.058 1.00 0.86 C ATOM 261 ND1 HIS A 15 -7.177 5.973 -5.778 1.00 1.26 N flip ATOM 262 CD2 HIS A 15 -6.827 7.482 -4.191 1.00 0.92 C flip ATOM 263 CE1 HIS A 15 -8.410 6.484 -5.364 1.00 1.22 C flip ATOM 264 NE2 HIS A 15 -8.150 7.382 -4.403 1.00 1.02 N flip ATOM 0 H HIS A 15 -3.785 5.956 -7.619 1.00 0.51 H new ATOM 0 HA HIS A 15 -4.542 8.327 -5.981 1.00 0.73 H new ATOM 0 HB2 HIS A 15 -4.538 5.362 -5.497 1.00 0.96 H new ATOM 0 HB3 HIS A 15 -4.283 6.464 -4.158 1.00 0.96 H new ATOM 0 HD1 HIS A 15 -7.029 5.256 -6.488 1.00 1.26 H new ATOM 0 HD2 HIS A 15 -6.340 8.126 -3.474 1.00 0.92 H new ATOM 0 HE1 HIS A 15 -9.383 6.209 -5.744 1.00 1.22 H new ATOM 272 N ASN A 16 -1.821 8.112 -6.725 1.00 0.93 N ATOM 273 CA ASN A 16 -0.403 8.424 -6.609 1.00 1.11 C ATOM 274 C ASN A 16 -0.181 9.922 -6.857 1.00 1.39 C ATOM 275 O ASN A 16 0.233 10.326 -7.940 1.00 2.10 O ATOM 276 CB ASN A 16 0.412 7.588 -7.611 1.00 1.11 C ATOM 277 CG ASN A 16 0.026 6.116 -7.666 1.00 1.69 C ATOM 278 OD1 ASN A 16 -0.551 5.568 -6.738 1.00 3.52 O ATOM 279 ND2 ASN A 16 0.356 5.452 -8.764 1.00 2.14 N ATOM 0 H ASN A 16 -2.199 8.326 -7.648 1.00 0.93 H new ATOM 0 HA ASN A 16 -0.066 8.177 -5.602 1.00 1.11 H new ATOM 0 HB2 ASN A 16 0.294 8.019 -8.605 1.00 1.11 H new ATOM 0 HB3 ASN A 16 1.469 7.664 -7.354 1.00 1.11 H new ATOM 0 HD21 ASN A 16 0.129 4.461 -8.848 1.00 2.14 H new ATOM 0 HD22 ASN A 16 0.837 5.932 -9.525 1.00 2.14 H new ATOM 286 N HIS A 17 -0.467 10.754 -5.859 1.00 1.08 N ATOM 287 CA HIS A 17 -0.322 12.200 -5.881 1.00 1.35 C ATOM 288 C HIS A 17 0.578 12.635 -4.722 1.00 1.25 C ATOM 289 O HIS A 17 1.067 11.804 -3.965 1.00 1.85 O ATOM 290 CB HIS A 17 -1.712 12.838 -5.784 1.00 1.65 C ATOM 291 CG HIS A 17 -2.565 12.559 -6.993 1.00 1.63 C ATOM 292 ND1 HIS A 17 -2.557 13.291 -8.160 1.00 2.55 N ATOM 293 CD2 HIS A 17 -3.456 11.530 -7.147 1.00 1.55 C ATOM 294 CE1 HIS A 17 -3.433 12.713 -9.000 1.00 3.08 C ATOM 295 NE2 HIS A 17 -4.005 11.646 -8.427 1.00 2.34 N ATOM 0 H HIS A 17 -0.825 10.415 -4.966 1.00 1.08 H new ATOM 0 HA HIS A 17 0.144 12.527 -6.811 1.00 1.35 H new ATOM 0 HB2 HIS A 17 -2.218 12.464 -4.894 1.00 1.65 H new ATOM 0 HB3 HIS A 17 -1.605 13.916 -5.661 1.00 1.65 H new ATOM 0 HD2 HIS A 17 -3.691 10.771 -6.416 1.00 1.55 H new ATOM 0 HE1 HIS A 17 -3.646 13.061 -10.000 1.00 3.08 H new ATOM 0 HE2 HIS A 17 -4.707 11.035 -8.845 1.00 2.34 H new ATOM 303 N SER A 18 0.774 13.946 -4.555 1.00 1.75 N ATOM 304 CA SER A 18 1.630 14.523 -3.520 1.00 1.90 C ATOM 305 C SER A 18 1.329 14.032 -2.101 1.00 1.65 C ATOM 306 O SER A 18 2.219 14.054 -1.256 1.00 2.55 O ATOM 307 CB SER A 18 1.484 16.045 -3.566 1.00 2.22 C ATOM 308 OG SER A 18 2.381 16.578 -4.514 1.00 3.27 O ATOM 0 H SER A 18 0.332 14.648 -5.148 1.00 1.75 H new ATOM 0 HA SER A 18 2.647 14.199 -3.739 1.00 1.90 H new ATOM 0 HB2 SER A 18 0.461 16.314 -3.827 1.00 2.22 H new ATOM 0 HB3 SER A 18 1.684 16.469 -2.582 1.00 2.22 H new ATOM 0 HG SER A 18 2.285 17.553 -4.543 1.00 3.27 H new ATOM 314 N LYS A 19 0.096 13.603 -1.813 1.00 1.39 N ATOM 315 CA LYS A 19 -0.220 12.954 -0.546 1.00 2.11 C ATOM 316 C LYS A 19 -0.633 11.517 -0.844 1.00 2.38 C ATOM 317 O LYS A 19 0.131 10.598 -0.568 1.00 4.22 O ATOM 318 CB LYS A 19 -1.283 13.743 0.245 1.00 2.79 C ATOM 319 CG LYS A 19 -0.833 14.052 1.681 1.00 4.30 C ATOM 320 CD LYS A 19 -0.092 15.393 1.802 1.00 5.17 C ATOM 321 CE LYS A 19 -0.742 16.216 2.922 1.00 6.04 C ATOM 322 NZ LYS A 19 -0.296 17.625 2.918 1.00 6.85 N ATOM 0 H LYS A 19 -0.699 13.696 -2.446 1.00 1.39 H new ATOM 0 HA LYS A 19 0.655 12.937 0.103 1.00 2.11 H new ATOM 0 HB2 LYS A 19 -1.500 14.677 -0.274 1.00 2.79 H new ATOM 0 HB3 LYS A 19 -2.210 13.171 0.273 1.00 2.79 H new ATOM 0 HG2 LYS A 19 -1.705 14.065 2.335 1.00 4.30 H new ATOM 0 HG3 LYS A 19 -0.183 13.251 2.033 1.00 4.30 H new ATOM 0 HD2 LYS A 19 0.962 15.224 2.021 1.00 5.17 H new ATOM 0 HD3 LYS A 19 -0.138 15.937 0.858 1.00 5.17 H new ATOM 0 HE2 LYS A 19 -1.826 16.181 2.813 1.00 6.04 H new ATOM 0 HE3 LYS A 19 -0.504 15.765 3.885 1.00 6.04 H new ATOM 0 HZ1 LYS A 19 -0.763 18.139 3.692 1.00 6.85 H new ATOM 0 HZ2 LYS A 19 0.735 17.663 3.049 1.00 6.85 H new ATOM 0 HZ3 LYS A 19 -0.546 18.066 2.010 1.00 6.85 H new ATOM 336 N SER A 20 -1.835 11.343 -1.401 1.00 1.08 N ATOM 337 CA SER A 20 -2.451 10.085 -1.776 1.00 1.06 C ATOM 338 C SER A 20 -1.400 9.150 -2.338 1.00 1.17 C ATOM 339 O SER A 20 -0.828 9.414 -3.383 1.00 2.25 O ATOM 340 CB SER A 20 -3.580 10.359 -2.762 1.00 1.39 C ATOM 341 OG SER A 20 -4.441 11.319 -2.179 1.00 2.02 O ATOM 0 H SER A 20 -2.438 12.138 -1.613 1.00 1.08 H new ATOM 0 HA SER A 20 -2.884 9.592 -0.906 1.00 1.06 H new ATOM 0 HB2 SER A 20 -3.181 10.728 -3.707 1.00 1.39 H new ATOM 0 HB3 SER A 20 -4.125 9.441 -2.983 1.00 1.39 H new ATOM 0 HG SER A 20 -5.177 11.515 -2.795 1.00 2.02 H new ATOM 347 N THR A 21 -1.078 8.107 -1.599 1.00 0.39 N ATOM 348 CA THR A 21 -0.051 7.160 -1.918 1.00 0.37 C ATOM 349 C THR A 21 -0.643 5.825 -1.509 1.00 0.33 C ATOM 350 O THR A 21 -0.412 5.309 -0.414 1.00 0.44 O ATOM 351 CB THR A 21 1.226 7.575 -1.189 1.00 0.42 C ATOM 352 OG1 THR A 21 1.814 8.646 -1.893 1.00 0.69 O ATOM 353 CG2 THR A 21 2.234 6.433 -1.126 1.00 0.34 C ATOM 0 H THR A 21 -1.553 7.895 -0.721 1.00 0.39 H new ATOM 0 HA THR A 21 0.242 7.104 -2.966 1.00 0.37 H new ATOM 0 HB THR A 21 0.962 7.860 -0.170 1.00 0.42 H new ATOM 0 HG1 THR A 21 1.396 9.488 -1.616 1.00 0.69 H new ATOM 0 HG21 THR A 21 3.129 6.766 -0.600 1.00 0.34 H new ATOM 0 HG22 THR A 21 1.794 5.589 -0.595 1.00 0.34 H new ATOM 0 HG23 THR A 21 2.500 6.127 -2.138 1.00 0.34 H new ATOM 361 N TRP A 22 -1.510 5.313 -2.376 1.00 0.34 N ATOM 362 CA TRP A 22 -1.955 3.937 -2.285 1.00 0.32 C ATOM 363 C TRP A 22 -0.904 3.043 -2.906 1.00 0.39 C ATOM 364 O TRP A 22 0.092 3.532 -3.433 1.00 0.42 O ATOM 365 CB TRP A 22 -3.281 3.773 -3.021 1.00 0.36 C ATOM 366 CG TRP A 22 -4.471 4.316 -2.310 1.00 0.30 C ATOM 367 CD1 TRP A 22 -4.471 5.031 -1.163 1.00 0.34 C ATOM 368 CD2 TRP A 22 -5.866 4.166 -2.683 1.00 0.31 C ATOM 369 NE1 TRP A 22 -5.765 5.362 -0.824 1.00 0.37 N ATOM 370 CE2 TRP A 22 -6.664 4.890 -1.754 1.00 0.34 C ATOM 371 CE3 TRP A 22 -6.526 3.494 -3.729 1.00 0.41 C ATOM 372 CZ2 TRP A 22 -8.052 5.005 -1.896 1.00 0.41 C ATOM 373 CZ3 TRP A 22 -7.919 3.595 -3.882 1.00 0.48 C ATOM 374 CH2 TRP A 22 -8.671 4.375 -2.989 1.00 0.47 C ATOM 0 H TRP A 22 -1.917 5.837 -3.151 1.00 0.34 H new ATOM 0 HA TRP A 22 -2.100 3.662 -1.240 1.00 0.32 H new ATOM 0 HB2 TRP A 22 -3.203 4.263 -3.992 1.00 0.36 H new ATOM 0 HB3 TRP A 22 -3.444 2.712 -3.211 1.00 0.36 H new ATOM 0 HD1 TRP A 22 -3.591 5.302 -0.598 1.00 0.34 H new ATOM 0 HE1 TRP A 22 -6.024 5.890 0.010 1.00 0.37 H new ATOM 0 HE3 TRP A 22 -5.955 2.894 -4.422 1.00 0.41 H new ATOM 0 HZ2 TRP A 22 -8.635 5.566 -1.181 1.00 0.41 H new ATOM 0 HZ3 TRP A 22 -8.412 3.072 -4.688 1.00 0.48 H new ATOM 0 HH2 TRP A 22 -9.734 4.492 -3.143 1.00 0.47 H new ATOM 385 N LEU A 23 -1.136 1.733 -2.847 1.00 0.47 N ATOM 386 CA LEU A 23 -0.313 0.699 -3.450 1.00 0.56 C ATOM 387 C LEU A 23 -1.057 -0.640 -3.292 1.00 0.66 C ATOM 388 O LEU A 23 -2.130 -0.674 -2.683 1.00 0.80 O ATOM 389 CB LEU A 23 1.089 0.740 -2.810 1.00 0.52 C ATOM 390 CG LEU A 23 1.079 0.735 -1.275 1.00 0.51 C ATOM 391 CD1 LEU A 23 0.814 -0.676 -0.792 1.00 0.75 C ATOM 392 CD2 LEU A 23 2.435 1.192 -0.746 1.00 0.49 C ATOM 0 H LEU A 23 -1.942 1.351 -2.353 1.00 0.47 H new ATOM 0 HA LEU A 23 -0.152 0.849 -4.518 1.00 0.56 H new ATOM 0 HB2 LEU A 23 1.662 -0.118 -3.161 1.00 0.52 H new ATOM 0 HB3 LEU A 23 1.608 1.634 -3.156 1.00 0.52 H new ATOM 0 HG LEU A 23 0.304 1.412 -0.915 1.00 0.51 H new ATOM 0 HD11 LEU A 23 0.805 -0.692 0.298 1.00 0.75 H new ATOM 0 HD12 LEU A 23 -0.152 -1.014 -1.168 1.00 0.75 H new ATOM 0 HD13 LEU A 23 1.598 -1.339 -1.158 1.00 0.75 H new ATOM 0 HD21 LEU A 23 2.421 1.186 0.344 1.00 0.49 H new ATOM 0 HD22 LEU A 23 3.212 0.515 -1.103 1.00 0.49 H new ATOM 0 HD23 LEU A 23 2.643 2.202 -1.101 1.00 0.49 H new ATOM 404 N ILE A 24 -0.494 -1.749 -3.780 1.00 0.57 N ATOM 405 CA ILE A 24 -0.965 -3.102 -3.603 1.00 0.55 C ATOM 406 C ILE A 24 0.095 -3.702 -2.706 1.00 0.58 C ATOM 407 O ILE A 24 1.124 -4.180 -3.179 1.00 0.50 O ATOM 408 CB ILE A 24 -0.964 -3.828 -4.961 1.00 0.59 C ATOM 409 CG1 ILE A 24 -2.075 -3.362 -5.888 1.00 0.72 C ATOM 410 CG2 ILE A 24 -1.093 -5.354 -4.852 1.00 0.91 C ATOM 411 CD1 ILE A 24 -3.322 -2.740 -5.269 1.00 1.80 C ATOM 0 H ILE A 24 0.356 -1.710 -4.343 1.00 0.57 H new ATOM 0 HA ILE A 24 -1.975 -3.170 -3.199 1.00 0.55 H new ATOM 0 HB ILE A 24 0.012 -3.570 -5.372 1.00 0.59 H new ATOM 0 HG12 ILE A 24 -1.648 -2.634 -6.578 1.00 0.72 H new ATOM 0 HG13 ILE A 24 -2.392 -4.218 -6.484 1.00 0.72 H new ATOM 0 HG21 ILE A 24 -1.085 -5.792 -5.850 1.00 0.91 H new ATOM 0 HG22 ILE A 24 -0.257 -5.750 -4.275 1.00 0.91 H new ATOM 0 HG23 ILE A 24 -2.029 -5.605 -4.353 1.00 0.91 H new ATOM 0 HD11 ILE A 24 -4.019 -2.460 -6.059 1.00 1.80 H new ATOM 0 HD12 ILE A 24 -3.797 -3.462 -4.605 1.00 1.80 H new ATOM 0 HD13 ILE A 24 -3.042 -1.853 -4.701 1.00 1.80 H new ATOM 423 N LEU A 25 -0.077 -3.595 -1.398 1.00 0.89 N ATOM 424 CA LEU A 25 0.661 -4.479 -0.539 1.00 0.88 C ATOM 425 C LEU A 25 -0.175 -5.733 -0.420 1.00 0.99 C ATOM 426 O LEU A 25 -1.297 -5.687 0.071 1.00 1.55 O ATOM 427 CB LEU A 25 0.942 -3.814 0.806 1.00 0.87 C ATOM 428 CG LEU A 25 2.348 -3.217 0.800 1.00 0.64 C ATOM 429 CD1 LEU A 25 2.525 -2.299 1.999 1.00 0.70 C ATOM 430 CD2 LEU A 25 3.406 -4.301 0.805 1.00 0.71 C ATOM 0 H LEU A 25 -0.696 -2.932 -0.932 1.00 0.89 H new ATOM 0 HA LEU A 25 1.643 -4.726 -0.942 1.00 0.88 H new ATOM 0 HB2 LEU A 25 0.206 -3.034 0.998 1.00 0.87 H new ATOM 0 HB3 LEU A 25 0.850 -4.544 1.610 1.00 0.87 H new ATOM 0 HG LEU A 25 2.469 -2.639 -0.116 1.00 0.64 H new ATOM 0 HD11 LEU A 25 3.530 -1.877 1.989 1.00 0.70 H new ATOM 0 HD12 LEU A 25 1.792 -1.493 1.952 1.00 0.70 H new ATOM 0 HD13 LEU A 25 2.380 -2.868 2.917 1.00 0.70 H new ATOM 0 HD21 LEU A 25 4.395 -3.844 0.801 1.00 0.71 H new ATOM 0 HD22 LEU A 25 3.294 -4.915 1.699 1.00 0.71 H new ATOM 0 HD23 LEU A 25 3.291 -4.926 -0.081 1.00 0.71 H new ATOM 442 N HIS A 26 0.359 -6.848 -0.904 1.00 0.89 N ATOM 443 CA HIS A 26 -0.338 -8.113 -1.008 1.00 0.97 C ATOM 444 C HIS A 26 -1.596 -7.936 -1.858 1.00 1.33 C ATOM 445 O HIS A 26 -1.876 -6.872 -2.383 1.00 3.05 O ATOM 446 CB HIS A 26 -0.619 -8.678 0.400 1.00 0.92 C ATOM 447 CG HIS A 26 0.584 -9.294 1.066 1.00 1.06 C ATOM 448 ND1 HIS A 26 0.947 -10.620 0.985 1.00 1.79 N ATOM 449 CD2 HIS A 26 1.490 -8.662 1.879 1.00 1.43 C ATOM 450 CE1 HIS A 26 2.062 -10.780 1.720 1.00 2.45 C ATOM 451 NE2 HIS A 26 2.428 -9.617 2.281 1.00 2.26 N ATOM 0 H HIS A 26 1.320 -6.892 -1.244 1.00 0.89 H new ATOM 0 HA HIS A 26 0.283 -8.851 -1.515 1.00 0.97 H new ATOM 0 HB2 HIS A 26 -1.000 -7.876 1.032 1.00 0.92 H new ATOM 0 HB3 HIS A 26 -1.406 -9.429 0.328 1.00 0.92 H new ATOM 0 HD2 HIS A 26 1.480 -7.619 2.157 1.00 1.43 H new ATOM 0 HE1 HIS A 26 2.589 -11.715 1.842 1.00 2.45 H new ATOM 0 HE2 HIS A 26 3.235 -9.460 2.885 1.00 2.26 H new ATOM 459 N HIS A 27 -2.317 -9.018 -2.100 1.00 0.66 N ATOM 460 CA HIS A 27 -3.751 -9.127 -2.377 1.00 0.87 C ATOM 461 C HIS A 27 -4.714 -8.252 -1.543 1.00 0.79 C ATOM 462 O HIS A 27 -5.841 -8.669 -1.291 1.00 0.89 O ATOM 463 CB HIS A 27 -4.138 -10.615 -2.295 1.00 1.16 C ATOM 464 CG HIS A 27 -3.935 -11.266 -0.943 1.00 2.03 C ATOM 465 ND1 HIS A 27 -4.016 -10.652 0.289 1.00 3.31 N ATOM 466 CD2 HIS A 27 -3.658 -12.589 -0.724 1.00 2.90 C ATOM 467 CE1 HIS A 27 -3.773 -11.586 1.225 1.00 4.02 C ATOM 468 NE2 HIS A 27 -3.549 -12.779 0.658 1.00 3.66 N ATOM 0 H HIS A 27 -1.874 -9.937 -2.110 1.00 0.66 H new ATOM 0 HA HIS A 27 -3.885 -8.711 -3.376 1.00 0.87 H new ATOM 0 HB2 HIS A 27 -5.187 -10.716 -2.574 1.00 1.16 H new ATOM 0 HB3 HIS A 27 -3.557 -11.165 -3.035 1.00 1.16 H new ATOM 0 HD2 HIS A 27 -3.544 -13.350 -1.482 1.00 2.90 H new ATOM 0 HE1 HIS A 27 -3.760 -11.400 2.289 1.00 4.02 H new ATOM 0 HE2 HIS A 27 -3.340 -13.654 1.139 1.00 3.66 H new ATOM 476 N LYS A 28 -4.322 -7.071 -1.068 1.00 0.72 N ATOM 477 CA LYS A 28 -5.203 -6.082 -0.482 1.00 0.56 C ATOM 478 C LYS A 28 -4.709 -4.716 -0.958 1.00 0.51 C ATOM 479 O LYS A 28 -3.701 -4.618 -1.653 1.00 0.61 O ATOM 480 CB LYS A 28 -5.226 -6.235 1.048 1.00 0.72 C ATOM 481 CG LYS A 28 -6.455 -7.039 1.510 1.00 1.06 C ATOM 482 CD LYS A 28 -6.148 -8.194 2.466 1.00 1.29 C ATOM 483 CE LYS A 28 -7.398 -9.082 2.565 1.00 1.91 C ATOM 484 NZ LYS A 28 -8.169 -8.863 3.804 1.00 2.74 N ATOM 0 H LYS A 28 -3.347 -6.773 -1.085 1.00 0.72 H new ATOM 0 HA LYS A 28 -6.239 -6.208 -0.797 1.00 0.56 H new ATOM 0 HB2 LYS A 28 -4.316 -6.735 1.380 1.00 0.72 H new ATOM 0 HB3 LYS A 28 -5.237 -5.250 1.514 1.00 0.72 H new ATOM 0 HG2 LYS A 28 -7.153 -6.359 1.998 1.00 1.06 H new ATOM 0 HG3 LYS A 28 -6.961 -7.439 0.631 1.00 1.06 H new ATOM 0 HD2 LYS A 28 -5.299 -8.773 2.102 1.00 1.29 H new ATOM 0 HD3 LYS A 28 -5.875 -7.811 3.449 1.00 1.29 H new ATOM 0 HE2 LYS A 28 -8.041 -8.891 1.706 1.00 1.91 H new ATOM 0 HE3 LYS A 28 -7.098 -10.128 2.512 1.00 1.91 H new ATOM 0 HZ1 LYS A 28 -8.999 -9.490 3.812 1.00 2.74 H new ATOM 0 HZ2 LYS A 28 -7.569 -9.072 4.628 1.00 2.74 H new ATOM 0 HZ3 LYS A 28 -8.483 -7.873 3.847 1.00 2.74 H new ATOM 498 N VAL A 29 -5.427 -3.649 -0.637 1.00 0.43 N ATOM 499 CA VAL A 29 -5.120 -2.326 -1.117 1.00 0.46 C ATOM 500 C VAL A 29 -4.852 -1.510 0.126 1.00 0.41 C ATOM 501 O VAL A 29 -5.647 -1.518 1.071 1.00 0.46 O ATOM 502 CB VAL A 29 -6.322 -1.825 -1.909 1.00 0.52 C ATOM 503 CG1 VAL A 29 -6.337 -0.314 -2.007 1.00 0.70 C ATOM 504 CG2 VAL A 29 -6.397 -2.410 -3.302 1.00 0.75 C ATOM 0 H VAL A 29 -6.245 -3.687 -0.029 1.00 0.43 H new ATOM 0 HA VAL A 29 -4.258 -2.274 -1.782 1.00 0.46 H new ATOM 0 HB VAL A 29 -7.195 -2.163 -1.351 1.00 0.52 H new ATOM 0 HG11 VAL A 29 -7.209 0.005 -2.579 1.00 0.70 H new ATOM 0 HG12 VAL A 29 -6.383 0.115 -1.006 1.00 0.70 H new ATOM 0 HG13 VAL A 29 -5.430 0.027 -2.507 1.00 0.70 H new ATOM 0 HG21 VAL A 29 -7.274 -2.015 -3.816 1.00 0.75 H new ATOM 0 HG22 VAL A 29 -5.499 -2.141 -3.858 1.00 0.75 H new ATOM 0 HG23 VAL A 29 -6.473 -3.495 -3.237 1.00 0.75 H new ATOM 514 N TYR A 30 -3.715 -0.832 0.132 1.00 0.42 N ATOM 515 CA TYR A 30 -3.203 -0.162 1.289 1.00 0.45 C ATOM 516 C TYR A 30 -3.017 1.307 0.944 1.00 0.42 C ATOM 517 O TYR A 30 -2.859 1.665 -0.225 1.00 0.46 O ATOM 518 CB TYR A 30 -1.886 -0.840 1.630 1.00 0.54 C ATOM 519 CG TYR A 30 -2.010 -2.117 2.431 1.00 0.49 C ATOM 520 CD1 TYR A 30 -2.213 -3.364 1.807 1.00 1.86 C ATOM 521 CD2 TYR A 30 -1.880 -2.053 3.822 1.00 1.63 C ATOM 522 CE1 TYR A 30 -2.215 -4.545 2.574 1.00 1.79 C ATOM 523 CE2 TYR A 30 -1.917 -3.227 4.583 1.00 1.73 C ATOM 524 CZ TYR A 30 -2.042 -4.487 3.968 1.00 0.57 C ATOM 525 OH TYR A 30 -2.025 -5.636 4.703 1.00 0.70 O ATOM 0 H TYR A 30 -3.119 -0.738 -0.691 1.00 0.42 H new ATOM 0 HA TYR A 30 -3.872 -0.217 2.148 1.00 0.45 H new ATOM 0 HB2 TYR A 30 -1.358 -1.061 0.702 1.00 0.54 H new ATOM 0 HB3 TYR A 30 -1.268 -0.138 2.189 1.00 0.54 H new ATOM 0 HD1 TYR A 30 -2.367 -3.414 0.739 1.00 1.86 H new ATOM 0 HD2 TYR A 30 -1.751 -1.098 4.309 1.00 1.63 H new ATOM 0 HE1 TYR A 30 -2.350 -5.500 2.089 1.00 1.79 H new ATOM 0 HE2 TYR A 30 -1.849 -3.165 5.659 1.00 1.73 H new ATOM 0 HH TYR A 30 -1.895 -5.417 5.649 1.00 0.70 H new ATOM 535 N ASP A 31 -3.010 2.139 1.978 1.00 0.42 N ATOM 536 CA ASP A 31 -2.961 3.580 1.900 1.00 0.35 C ATOM 537 C ASP A 31 -1.958 4.013 2.935 1.00 0.37 C ATOM 538 O ASP A 31 -2.163 3.802 4.131 1.00 0.62 O ATOM 539 CB ASP A 31 -4.325 4.165 2.237 1.00 0.49 C ATOM 540 CG ASP A 31 -4.371 5.682 2.134 1.00 0.56 C ATOM 541 OD1 ASP A 31 -3.301 6.311 2.260 1.00 1.52 O ATOM 542 OD2 ASP A 31 -5.466 6.216 1.854 1.00 1.75 O ATOM 0 H ASP A 31 -3.040 1.802 2.940 1.00 0.42 H new ATOM 0 HA ASP A 31 -2.687 3.918 0.901 1.00 0.35 H new ATOM 0 HB2 ASP A 31 -5.071 3.739 1.566 1.00 0.49 H new ATOM 0 HB3 ASP A 31 -4.600 3.868 3.249 1.00 0.49 H new ATOM 547 N LEU A 32 -0.839 4.545 2.466 1.00 0.27 N ATOM 548 CA LEU A 32 0.214 4.969 3.350 1.00 0.35 C ATOM 549 C LEU A 32 0.390 6.480 3.252 1.00 0.29 C ATOM 550 O LEU A 32 1.408 6.992 3.685 1.00 0.40 O ATOM 551 CB LEU A 32 1.516 4.227 3.049 1.00 0.52 C ATOM 552 CG LEU A 32 1.425 2.780 2.537 1.00 0.37 C ATOM 553 CD1 LEU A 32 2.868 2.287 2.507 1.00 0.48 C ATOM 554 CD2 LEU A 32 0.622 1.808 3.402 1.00 0.50 C ATOM 0 H LEU A 32 -0.645 4.690 1.475 1.00 0.27 H new ATOM 0 HA LEU A 32 -0.062 4.722 4.375 1.00 0.35 H new ATOM 0 HB2 LEU A 32 2.067 4.808 2.310 1.00 0.52 H new ATOM 0 HB3 LEU A 32 2.114 4.221 3.960 1.00 0.52 H new ATOM 0 HG LEU A 32 0.903 2.799 1.581 1.00 0.37 H new ATOM 0 HD11 LEU A 32 2.893 1.257 2.151 1.00 0.48 H new ATOM 0 HD12 LEU A 32 3.454 2.917 1.837 1.00 0.48 H new ATOM 0 HD13 LEU A 32 3.290 2.335 3.511 1.00 0.48 H new ATOM 0 HD21 LEU A 32 0.628 0.820 2.941 1.00 0.50 H new ATOM 0 HD22 LEU A 32 1.070 1.748 4.394 1.00 0.50 H new ATOM 0 HD23 LEU A 32 -0.405 2.161 3.489 1.00 0.50 H new ATOM 566 N THR A 33 -0.578 7.216 2.709 1.00 0.26 N ATOM 567 CA THR A 33 -0.544 8.657 2.556 1.00 0.28 C ATOM 568 C THR A 33 -0.205 9.363 3.859 1.00 0.29 C ATOM 569 O THR A 33 0.737 10.145 3.923 1.00 0.36 O ATOM 570 CB THR A 33 -1.961 9.071 2.131 1.00 0.51 C ATOM 571 OG1 THR A 33 -2.343 8.453 0.937 1.00 1.58 O ATOM 572 CG2 THR A 33 -2.132 10.570 2.013 1.00 0.74 C ATOM 0 H THR A 33 -1.439 6.802 2.351 1.00 0.26 H new ATOM 0 HA THR A 33 0.221 8.932 1.830 1.00 0.28 H new ATOM 0 HB THR A 33 -2.616 8.730 2.932 1.00 0.51 H new ATOM 0 HG1 THR A 33 -2.781 7.599 1.136 1.00 1.58 H new ATOM 0 HG21 THR A 33 -3.154 10.797 1.710 1.00 0.74 H new ATOM 0 HG22 THR A 33 -1.927 11.037 2.977 1.00 0.74 H new ATOM 0 HG23 THR A 33 -1.438 10.958 1.267 1.00 0.74 H new ATOM 580 N LYS A 34 -0.976 9.101 4.918 1.00 0.35 N ATOM 581 CA LYS A 34 -0.720 9.754 6.197 1.00 0.38 C ATOM 582 C LYS A 34 0.491 9.121 6.884 1.00 0.33 C ATOM 583 O LYS A 34 0.921 9.599 7.924 1.00 0.39 O ATOM 584 CB LYS A 34 -1.965 9.710 7.099 1.00 0.50 C ATOM 585 CG LYS A 34 -1.865 10.775 8.208 1.00 1.16 C ATOM 586 CD LYS A 34 -1.972 10.238 9.643 1.00 1.15 C ATOM 587 CE LYS A 34 -3.422 10.220 10.143 1.00 2.54 C ATOM 588 NZ LYS A 34 -4.118 8.948 9.850 1.00 4.10 N ATOM 0 H LYS A 34 -1.765 8.455 4.914 1.00 0.35 H new ATOM 0 HA LYS A 34 -0.492 10.803 6.010 1.00 0.38 H new ATOM 0 HB2 LYS A 34 -2.860 9.881 6.502 1.00 0.50 H new ATOM 0 HB3 LYS A 34 -2.064 8.720 7.545 1.00 0.50 H new ATOM 0 HG2 LYS A 34 -0.914 11.298 8.103 1.00 1.16 H new ATOM 0 HG3 LYS A 34 -2.653 11.512 8.053 1.00 1.16 H new ATOM 0 HD2 LYS A 34 -1.562 9.229 9.684 1.00 1.15 H new ATOM 0 HD3 LYS A 34 -1.367 10.855 10.307 1.00 1.15 H new ATOM 0 HE2 LYS A 34 -3.432 10.394 11.219 1.00 2.54 H new ATOM 0 HE3 LYS A 34 -3.970 11.042 9.682 1.00 2.54 H new ATOM 0 HZ1 LYS A 34 -5.092 8.994 10.211 1.00 4.10 H new ATOM 0 HZ2 LYS A 34 -4.136 8.791 8.822 1.00 4.10 H new ATOM 0 HZ3 LYS A 34 -3.615 8.163 10.311 1.00 4.10 H new ATOM 602 N PHE A 35 1.026 8.040 6.319 1.00 0.27 N ATOM 603 CA PHE A 35 2.110 7.270 6.887 1.00 0.28 C ATOM 604 C PHE A 35 3.433 7.528 6.178 1.00 0.26 C ATOM 605 O PHE A 35 4.475 7.129 6.670 1.00 0.29 O ATOM 606 CB PHE A 35 1.752 5.797 6.772 1.00 0.31 C ATOM 607 CG PHE A 35 2.728 4.904 7.495 1.00 0.30 C ATOM 608 CD1 PHE A 35 3.004 5.128 8.855 1.00 2.17 C ATOM 609 CD2 PHE A 35 3.396 3.881 6.801 1.00 1.99 C ATOM 610 CE1 PHE A 35 3.954 4.338 9.518 1.00 2.25 C ATOM 611 CE2 PHE A 35 4.322 3.071 7.469 1.00 1.92 C ATOM 612 CZ PHE A 35 4.609 3.307 8.826 1.00 0.40 C ATOM 0 H PHE A 35 0.700 7.672 5.425 1.00 0.27 H new ATOM 0 HA PHE A 35 2.240 7.567 7.928 1.00 0.28 H new ATOM 0 HB2 PHE A 35 0.752 5.638 7.175 1.00 0.31 H new ATOM 0 HB3 PHE A 35 1.720 5.516 5.719 1.00 0.31 H new ATOM 0 HD1 PHE A 35 2.484 5.909 9.390 1.00 2.17 H new ATOM 0 HD2 PHE A 35 3.195 3.720 5.752 1.00 1.99 H new ATOM 0 HE1 PHE A 35 4.181 4.522 10.558 1.00 2.25 H new ATOM 0 HE2 PHE A 35 4.815 2.266 6.944 1.00 1.92 H new ATOM 0 HZ PHE A 35 5.336 2.693 9.337 1.00 0.40 H new ATOM 622 N LEU A 36 3.408 8.212 5.041 1.00 0.25 N ATOM 623 CA LEU A 36 4.583 8.630 4.287 1.00 0.29 C ATOM 624 C LEU A 36 5.567 9.314 5.218 1.00 0.37 C ATOM 625 O LEU A 36 6.606 8.749 5.553 1.00 0.47 O ATOM 626 CB LEU A 36 4.074 9.617 3.195 1.00 0.35 C ATOM 627 CG LEU A 36 3.524 9.045 1.888 1.00 0.46 C ATOM 628 CD1 LEU A 36 3.226 10.168 0.894 1.00 1.07 C ATOM 629 CD2 LEU A 36 4.538 8.096 1.307 1.00 0.59 C ATOM 0 H LEU A 36 2.534 8.502 4.602 1.00 0.25 H new ATOM 0 HA LEU A 36 5.097 7.784 3.831 1.00 0.29 H new ATOM 0 HB2 LEU A 36 3.292 10.230 3.642 1.00 0.35 H new ATOM 0 HB3 LEU A 36 4.898 10.285 2.943 1.00 0.35 H new ATOM 0 HG LEU A 36 2.593 8.514 2.089 1.00 0.46 H new ATOM 0 HD11 LEU A 36 2.835 9.742 -0.030 1.00 1.07 H new ATOM 0 HD12 LEU A 36 2.487 10.846 1.322 1.00 1.07 H new ATOM 0 HD13 LEU A 36 4.143 10.718 0.681 1.00 1.07 H new ATOM 0 HD21 LEU A 36 4.156 7.682 0.374 1.00 0.59 H new ATOM 0 HD22 LEU A 36 5.468 8.631 1.113 1.00 0.59 H new ATOM 0 HD23 LEU A 36 4.726 7.287 2.013 1.00 0.59 H new ATOM 641 N GLU A 37 5.213 10.496 5.705 1.00 0.53 N ATOM 642 CA GLU A 37 6.055 11.254 6.618 1.00 0.67 C ATOM 643 C GLU A 37 5.956 10.700 8.052 1.00 0.72 C ATOM 644 O GLU A 37 6.291 11.389 9.011 1.00 1.08 O ATOM 645 CB GLU A 37 5.663 12.734 6.506 1.00 0.84 C ATOM 646 CG GLU A 37 6.068 13.313 5.139 1.00 1.30 C ATOM 647 CD GLU A 37 7.535 13.747 5.128 1.00 2.28 C ATOM 648 OE1 GLU A 37 8.401 12.845 5.140 1.00 3.65 O ATOM 649 OE2 GLU A 37 7.766 14.977 5.134 1.00 2.94 O ATOM 0 H GLU A 37 4.332 10.956 5.477 1.00 0.53 H new ATOM 0 HA GLU A 37 7.107 11.156 6.348 1.00 0.67 H new ATOM 0 HB2 GLU A 37 4.587 12.840 6.645 1.00 0.84 H new ATOM 0 HB3 GLU A 37 6.144 13.302 7.302 1.00 0.84 H new ATOM 0 HG2 GLU A 37 5.902 12.566 4.363 1.00 1.30 H new ATOM 0 HG3 GLU A 37 5.433 14.166 4.901 1.00 1.30 H new ATOM 656 N GLU A 38 5.489 9.456 8.217 1.00 0.52 N ATOM 657 CA GLU A 38 5.352 8.769 9.495 1.00 0.58 C ATOM 658 C GLU A 38 5.979 7.357 9.463 1.00 0.56 C ATOM 659 O GLU A 38 5.938 6.666 10.481 1.00 0.72 O ATOM 660 CB GLU A 38 3.859 8.721 9.892 1.00 0.77 C ATOM 661 CG GLU A 38 3.499 9.634 11.072 1.00 1.12 C ATOM 662 CD GLU A 38 2.333 9.068 11.894 1.00 1.26 C ATOM 663 OE1 GLU A 38 1.181 9.109 11.402 1.00 2.12 O ATOM 664 OE2 GLU A 38 2.605 8.600 13.023 1.00 2.20 O ATOM 0 H GLU A 38 5.186 8.883 7.429 1.00 0.52 H new ATOM 0 HA GLU A 38 5.903 9.328 10.252 1.00 0.58 H new ATOM 0 HB2 GLU A 38 3.255 9.003 9.030 1.00 0.77 H new ATOM 0 HB3 GLU A 38 3.593 7.695 10.145 1.00 0.77 H new ATOM 0 HG2 GLU A 38 4.371 9.758 11.715 1.00 1.12 H new ATOM 0 HG3 GLU A 38 3.234 10.623 10.699 1.00 1.12 H new ATOM 671 N HIS A 39 6.569 6.910 8.340 1.00 0.46 N ATOM 672 CA HIS A 39 7.119 5.567 8.193 1.00 0.50 C ATOM 673 C HIS A 39 8.565 5.575 8.658 1.00 0.50 C ATOM 674 O HIS A 39 9.351 6.377 8.154 1.00 0.74 O ATOM 675 CB HIS A 39 7.008 5.086 6.739 1.00 0.58 C ATOM 676 CG HIS A 39 7.748 3.808 6.376 1.00 0.38 C ATOM 677 ND1 HIS A 39 8.667 3.732 5.365 1.00 0.52 N ATOM 678 CD2 HIS A 39 7.543 2.526 6.830 1.00 0.40 C ATOM 679 CE1 HIS A 39 9.002 2.447 5.182 1.00 0.56 C ATOM 680 NE2 HIS A 39 8.324 1.667 6.040 1.00 0.37 N ATOM 0 H HIS A 39 6.674 7.485 7.504 1.00 0.46 H new ATOM 0 HA HIS A 39 6.548 4.871 8.807 1.00 0.50 H new ATOM 0 HB2 HIS A 39 5.952 4.943 6.509 1.00 0.58 H new ATOM 0 HB3 HIS A 39 7.370 5.883 6.090 1.00 0.58 H new ATOM 0 HD1 HIS A 39 9.036 4.523 4.837 1.00 0.52 H new ATOM 0 HD2 HIS A 39 6.899 2.233 7.646 1.00 0.40 H new ATOM 0 HE1 HIS A 39 9.713 2.091 4.451 1.00 0.56 H new ATOM 688 N PRO A 40 8.937 4.698 9.601 1.00 0.63 N ATOM 689 CA PRO A 40 10.296 4.603 10.086 1.00 0.60 C ATOM 690 C PRO A 40 11.184 3.956 9.026 1.00 1.05 C ATOM 691 O PRO A 40 11.371 2.743 8.991 1.00 1.98 O ATOM 692 CB PRO A 40 10.216 3.817 11.396 1.00 0.89 C ATOM 693 CG PRO A 40 8.963 2.963 11.234 1.00 1.31 C ATOM 694 CD PRO A 40 8.069 3.755 10.286 1.00 1.16 C ATOM 0 HA PRO A 40 10.753 5.574 10.279 1.00 0.60 H new ATOM 0 HB2 PRO A 40 11.103 3.201 11.547 1.00 0.89 H new ATOM 0 HB3 PRO A 40 10.138 4.481 12.257 1.00 0.89 H new ATOM 0 HG2 PRO A 40 9.204 1.982 10.824 1.00 1.31 H new ATOM 0 HG3 PRO A 40 8.472 2.796 12.193 1.00 1.31 H new ATOM 0 HD2 PRO A 40 7.574 3.094 9.574 1.00 1.16 H new ATOM 0 HD3 PRO A 40 7.285 4.276 10.835 1.00 1.16 H new ATOM 702 N GLY A 41 11.733 4.799 8.152 1.00 0.63 N ATOM 703 CA GLY A 41 12.644 4.398 7.104 1.00 1.03 C ATOM 704 C GLY A 41 12.628 5.439 5.993 1.00 0.58 C ATOM 705 O GLY A 41 13.509 6.292 5.940 1.00 0.87 O ATOM 0 H GLY A 41 11.546 5.802 8.161 1.00 0.63 H new ATOM 0 HA2 GLY A 41 13.652 4.293 7.504 1.00 1.03 H new ATOM 0 HA3 GLY A 41 12.355 3.424 6.709 1.00 1.03 H new ATOM 709 N GLY A 42 11.646 5.364 5.095 1.00 0.47 N ATOM 710 CA GLY A 42 11.567 6.290 3.968 1.00 0.68 C ATOM 711 C GLY A 42 10.162 6.404 3.401 1.00 0.53 C ATOM 712 O GLY A 42 9.524 5.390 3.140 1.00 1.38 O ATOM 0 H GLY A 42 10.896 4.673 5.127 1.00 0.47 H new ATOM 0 HA2 GLY A 42 11.906 7.275 4.288 1.00 0.68 H new ATOM 0 HA3 GLY A 42 12.246 5.959 3.182 1.00 0.68 H new ATOM 716 N GLU A 43 9.695 7.620 3.139 1.00 0.66 N ATOM 717 CA GLU A 43 8.397 7.845 2.526 1.00 0.52 C ATOM 718 C GLU A 43 8.452 7.588 1.022 1.00 0.47 C ATOM 719 O GLU A 43 7.476 7.167 0.411 1.00 0.42 O ATOM 720 CB GLU A 43 7.972 9.282 2.850 1.00 0.73 C ATOM 721 CG GLU A 43 8.501 10.387 1.923 1.00 1.28 C ATOM 722 CD GLU A 43 7.602 10.613 0.703 1.00 2.81 C ATOM 723 OE1 GLU A 43 6.426 10.979 0.920 1.00 3.97 O ATOM 724 OE2 GLU A 43 8.096 10.419 -0.428 1.00 3.76 O ATOM 0 H GLU A 43 10.209 8.476 3.347 1.00 0.66 H new ATOM 0 HA GLU A 43 7.658 7.149 2.925 1.00 0.52 H new ATOM 0 HB2 GLU A 43 6.883 9.324 2.841 1.00 0.73 H new ATOM 0 HB3 GLU A 43 8.292 9.510 3.867 1.00 0.73 H new ATOM 0 HG2 GLU A 43 8.586 11.317 2.484 1.00 1.28 H new ATOM 0 HG3 GLU A 43 9.504 10.125 1.587 1.00 1.28 H new ATOM 731 N GLU A 44 9.624 7.804 0.429 1.00 0.54 N ATOM 732 CA GLU A 44 9.741 7.809 -1.029 1.00 0.54 C ATOM 733 C GLU A 44 9.569 6.394 -1.532 1.00 0.50 C ATOM 734 O GLU A 44 8.970 6.175 -2.578 1.00 0.45 O ATOM 735 CB GLU A 44 11.076 8.383 -1.522 1.00 0.66 C ATOM 736 CG GLU A 44 11.113 8.388 -3.066 1.00 1.22 C ATOM 737 CD GLU A 44 11.721 9.661 -3.660 1.00 2.26 C ATOM 738 OE1 GLU A 44 11.027 10.700 -3.623 1.00 3.65 O ATOM 739 OE2 GLU A 44 12.857 9.577 -4.179 1.00 2.59 O ATOM 0 H GLU A 44 10.497 7.976 0.928 1.00 0.54 H new ATOM 0 HA GLU A 44 8.962 8.461 -1.424 1.00 0.54 H new ATOM 0 HB2 GLU A 44 11.207 9.397 -1.144 1.00 0.66 H new ATOM 0 HB3 GLU A 44 11.902 7.789 -1.132 1.00 0.66 H new ATOM 0 HG2 GLU A 44 11.686 7.527 -3.410 1.00 1.22 H new ATOM 0 HG3 GLU A 44 10.098 8.268 -3.446 1.00 1.22 H new ATOM 746 N VAL A 45 10.025 5.410 -0.759 1.00 0.54 N ATOM 747 CA VAL A 45 9.754 4.039 -1.092 1.00 0.56 C ATOM 748 C VAL A 45 8.249 3.805 -1.106 1.00 0.55 C ATOM 749 O VAL A 45 7.779 3.080 -1.983 1.00 0.57 O ATOM 750 CB VAL A 45 10.523 3.113 -0.145 1.00 0.56 C ATOM 751 CG1 VAL A 45 9.707 2.639 1.056 1.00 2.99 C ATOM 752 CG2 VAL A 45 11.012 1.931 -0.967 1.00 2.71 C ATOM 0 H VAL A 45 10.576 5.547 0.089 1.00 0.54 H new ATOM 0 HA VAL A 45 10.109 3.805 -2.096 1.00 0.56 H new ATOM 0 HB VAL A 45 11.352 3.673 0.287 1.00 0.56 H new ATOM 0 HG11 VAL A 45 10.321 1.988 1.679 1.00 2.99 H new ATOM 0 HG12 VAL A 45 9.385 3.501 1.640 1.00 2.99 H new ATOM 0 HG13 VAL A 45 8.833 2.089 0.708 1.00 2.99 H new ATOM 0 HG21 VAL A 45 11.566 1.246 -0.325 1.00 2.71 H new ATOM 0 HG22 VAL A 45 10.158 1.411 -1.400 1.00 2.71 H new ATOM 0 HG23 VAL A 45 11.663 2.287 -1.765 1.00 2.71 H new ATOM 762 N LEU A 46 7.462 4.447 -0.219 1.00 0.58 N ATOM 763 CA LEU A 46 6.031 4.232 -0.373 1.00 0.51 C ATOM 764 C LEU A 46 5.516 4.814 -1.706 1.00 0.45 C ATOM 765 O LEU A 46 4.530 4.318 -2.248 1.00 0.47 O ATOM 766 CB LEU A 46 5.327 4.844 0.835 1.00 0.52 C ATOM 767 CG LEU A 46 5.995 4.538 2.196 1.00 0.56 C ATOM 768 CD1 LEU A 46 5.146 4.951 3.403 1.00 0.76 C ATOM 769 CD2 LEU A 46 6.424 3.082 2.378 1.00 0.74 C ATOM 0 H LEU A 46 7.763 5.060 0.539 1.00 0.58 H new ATOM 0 HA LEU A 46 5.814 3.165 -0.412 1.00 0.51 H new ATOM 0 HB2 LEU A 46 5.282 5.925 0.703 1.00 0.52 H new ATOM 0 HB3 LEU A 46 4.299 4.483 0.861 1.00 0.52 H new ATOM 0 HG LEU A 46 6.893 5.155 2.162 1.00 0.56 H new ATOM 0 HD11 LEU A 46 5.678 4.706 4.323 1.00 0.76 H new ATOM 0 HD12 LEU A 46 4.959 6.024 3.366 1.00 0.76 H new ATOM 0 HD13 LEU A 46 4.196 4.417 3.380 1.00 0.76 H new ATOM 0 HD21 LEU A 46 6.882 2.958 3.359 1.00 0.74 H new ATOM 0 HD22 LEU A 46 5.552 2.433 2.300 1.00 0.74 H new ATOM 0 HD23 LEU A 46 7.144 2.816 1.605 1.00 0.74 H new ATOM 781 N ARG A 47 6.184 5.829 -2.279 1.00 0.43 N ATOM 782 CA ARG A 47 5.760 6.446 -3.539 1.00 0.47 C ATOM 783 C ARG A 47 6.359 5.774 -4.775 1.00 0.49 C ATOM 784 O ARG A 47 5.791 5.905 -5.860 1.00 0.59 O ATOM 785 CB ARG A 47 6.113 7.945 -3.547 1.00 0.57 C ATOM 786 CG ARG A 47 5.015 8.826 -4.177 1.00 0.96 C ATOM 787 CD ARG A 47 5.425 9.537 -5.474 1.00 1.39 C ATOM 788 NE ARG A 47 5.243 8.699 -6.672 1.00 2.77 N ATOM 789 CZ ARG A 47 5.092 9.174 -7.915 1.00 3.73 C ATOM 790 NH1 ARG A 47 5.212 10.483 -8.152 1.00 3.96 N ATOM 791 NH2 ARG A 47 4.819 8.345 -8.925 1.00 5.20 N ATOM 0 H ARG A 47 7.028 6.240 -1.881 1.00 0.43 H new ATOM 0 HA ARG A 47 4.680 6.312 -3.594 1.00 0.47 H new ATOM 0 HB2 ARG A 47 6.291 8.275 -2.524 1.00 0.57 H new ATOM 0 HB3 ARG A 47 7.044 8.089 -4.095 1.00 0.57 H new ATOM 0 HG2 ARG A 47 4.143 8.205 -4.380 1.00 0.96 H new ATOM 0 HG3 ARG A 47 4.709 9.577 -3.449 1.00 0.96 H new ATOM 0 HD2 ARG A 47 4.838 10.449 -5.583 1.00 1.39 H new ATOM 0 HD3 ARG A 47 6.470 9.837 -5.403 1.00 1.39 H new ATOM 0 HE ARG A 47 5.231 7.687 -6.546 1.00 2.77 H new ATOM 0 HH11 ARG A 47 5.419 11.123 -7.385 1.00 3.96 H new ATOM 0 HH12 ARG A 47 5.097 10.842 -9.100 1.00 3.96 H new ATOM 0 HH21 ARG A 47 4.724 7.344 -8.752 1.00 5.20 H new ATOM 0 HH22 ARG A 47 4.705 8.712 -9.870 1.00 5.20 H new ATOM 805 N GLU A 48 7.475 5.053 -4.653 1.00 0.46 N ATOM 806 CA GLU A 48 8.143 4.432 -5.800 1.00 0.53 C ATOM 807 C GLU A 48 7.309 3.265 -6.328 1.00 0.53 C ATOM 808 O GLU A 48 7.431 2.870 -7.482 1.00 0.68 O ATOM 809 CB GLU A 48 9.555 3.939 -5.417 1.00 0.52 C ATOM 810 CG GLU A 48 10.646 4.619 -6.261 1.00 0.54 C ATOM 811 CD GLU A 48 11.900 3.750 -6.415 1.00 1.03 C ATOM 812 OE1 GLU A 48 11.745 2.584 -6.843 1.00 1.71 O ATOM 813 OE2 GLU A 48 13.004 4.265 -6.129 1.00 2.32 O ATOM 0 H GLU A 48 7.940 4.883 -3.761 1.00 0.46 H new ATOM 0 HA GLU A 48 8.242 5.184 -6.582 1.00 0.53 H new ATOM 0 HB2 GLU A 48 9.736 4.138 -4.361 1.00 0.52 H new ATOM 0 HB3 GLU A 48 9.612 2.859 -5.552 1.00 0.52 H new ATOM 0 HG2 GLU A 48 10.245 4.850 -7.248 1.00 0.54 H new ATOM 0 HG3 GLU A 48 10.920 5.567 -5.798 1.00 0.54 H new ATOM 820 N GLN A 49 6.427 2.741 -5.478 1.00 0.46 N ATOM 821 CA GLN A 49 5.556 1.614 -5.764 1.00 0.50 C ATOM 822 C GLN A 49 4.096 2.049 -5.704 1.00 0.53 C ATOM 823 O GLN A 49 3.196 1.223 -5.601 1.00 0.51 O ATOM 824 CB GLN A 49 5.822 0.554 -4.709 1.00 0.51 C ATOM 825 CG GLN A 49 7.262 0.038 -4.757 1.00 0.52 C ATOM 826 CD GLN A 49 7.528 -0.835 -5.982 1.00 0.87 C ATOM 827 OE1 GLN A 49 6.620 -1.198 -6.719 1.00 1.62 O ATOM 828 NE2 GLN A 49 8.782 -1.187 -6.228 1.00 0.87 N ATOM 0 H GLN A 49 6.299 3.108 -4.535 1.00 0.46 H new ATOM 0 HA GLN A 49 5.752 1.224 -6.763 1.00 0.50 H new ATOM 0 HB2 GLN A 49 5.619 0.968 -3.721 1.00 0.51 H new ATOM 0 HB3 GLN A 49 5.134 -0.279 -4.853 1.00 0.51 H new ATOM 0 HG2 GLN A 49 7.948 0.885 -4.762 1.00 0.52 H new ATOM 0 HG3 GLN A 49 7.470 -0.535 -3.854 1.00 0.52 H new ATOM 0 HE21 GLN A 49 9.530 -0.878 -5.607 1.00 0.87 H new ATOM 0 HE22 GLN A 49 8.999 -1.767 -7.039 1.00 0.87 H new ATOM 837 N ALA A 50 3.859 3.357 -5.704 1.00 0.60 N ATOM 838 CA ALA A 50 2.525 3.918 -5.596 1.00 0.63 C ATOM 839 C ALA A 50 1.593 3.319 -6.652 1.00 0.48 C ATOM 840 O ALA A 50 1.951 3.212 -7.826 1.00 0.57 O ATOM 841 CB ALA A 50 2.592 5.432 -5.755 1.00 0.83 C ATOM 0 H ALA A 50 4.595 4.059 -5.780 1.00 0.60 H new ATOM 0 HA ALA A 50 2.124 3.674 -4.612 1.00 0.63 H new ATOM 0 HB1 ALA A 50 1.589 5.851 -5.674 1.00 0.83 H new ATOM 0 HB2 ALA A 50 3.225 5.852 -4.974 1.00 0.83 H new ATOM 0 HB3 ALA A 50 3.009 5.677 -6.732 1.00 0.83 H new ATOM 847 N GLY A 51 0.381 2.946 -6.250 1.00 0.35 N ATOM 848 CA GLY A 51 -0.610 2.338 -7.120 1.00 0.35 C ATOM 849 C GLY A 51 -0.094 1.024 -7.728 1.00 0.36 C ATOM 850 O GLY A 51 -0.628 0.577 -8.741 1.00 0.48 O ATOM 0 H GLY A 51 0.058 3.062 -5.290 1.00 0.35 H new ATOM 0 HA2 GLY A 51 -1.522 2.146 -6.556 1.00 0.35 H new ATOM 0 HA3 GLY A 51 -0.870 3.033 -7.919 1.00 0.35 H new ATOM 854 N GLY A 52 0.947 0.417 -7.143 1.00 0.36 N ATOM 855 CA GLY A 52 1.684 -0.714 -7.682 1.00 0.39 C ATOM 856 C GLY A 52 2.070 -1.687 -6.569 1.00 0.44 C ATOM 857 O GLY A 52 1.859 -1.415 -5.390 1.00 0.59 O ATOM 0 H GLY A 52 1.308 0.722 -6.239 1.00 0.36 H new ATOM 0 HA2 GLY A 52 1.077 -1.228 -8.427 1.00 0.39 H new ATOM 0 HA3 GLY A 52 2.581 -0.361 -8.190 1.00 0.39 H new ATOM 861 N ASP A 53 2.591 -2.854 -6.941 1.00 0.43 N ATOM 862 CA ASP A 53 2.837 -3.939 -5.995 1.00 0.45 C ATOM 863 C ASP A 53 4.144 -3.740 -5.246 1.00 0.42 C ATOM 864 O ASP A 53 5.226 -4.026 -5.754 1.00 0.54 O ATOM 865 CB ASP A 53 2.815 -5.304 -6.673 1.00 0.54 C ATOM 866 CG ASP A 53 2.691 -6.427 -5.636 1.00 2.19 C ATOM 867 OD1 ASP A 53 3.459 -6.408 -4.646 1.00 3.55 O ATOM 868 OD2 ASP A 53 1.801 -7.283 -5.828 1.00 2.98 O ATOM 0 H ASP A 53 2.853 -3.073 -7.902 1.00 0.43 H new ATOM 0 HA ASP A 53 2.021 -3.913 -5.273 1.00 0.45 H new ATOM 0 HB2 ASP A 53 1.980 -5.354 -7.371 1.00 0.54 H new ATOM 0 HB3 ASP A 53 3.726 -5.440 -7.255 1.00 0.54 H new ATOM 873 N ALA A 54 4.038 -3.245 -4.017 1.00 0.42 N ATOM 874 CA ALA A 54 5.202 -3.072 -3.174 1.00 0.41 C ATOM 875 C ALA A 54 5.443 -4.285 -2.276 1.00 0.44 C ATOM 876 O ALA A 54 6.412 -4.284 -1.518 1.00 0.46 O ATOM 877 CB ALA A 54 4.999 -1.821 -2.332 1.00 0.46 C ATOM 0 H ALA A 54 3.157 -2.959 -3.589 1.00 0.42 H new ATOM 0 HA ALA A 54 6.084 -2.969 -3.806 1.00 0.41 H new ATOM 0 HB1 ALA A 54 5.866 -1.671 -1.688 1.00 0.46 H new ATOM 0 HB2 ALA A 54 4.879 -0.957 -2.986 1.00 0.46 H new ATOM 0 HB3 ALA A 54 4.106 -1.937 -1.718 1.00 0.46 H new ATOM 883 N THR A 55 4.577 -5.304 -2.322 1.00 0.51 N ATOM 884 CA THR A 55 4.726 -6.482 -1.477 1.00 0.62 C ATOM 885 C THR A 55 6.060 -7.149 -1.725 1.00 0.55 C ATOM 886 O THR A 55 6.683 -7.608 -0.775 1.00 0.55 O ATOM 887 CB THR A 55 3.556 -7.464 -1.657 1.00 0.86 C ATOM 888 OG1 THR A 55 2.907 -7.542 -0.411 1.00 1.94 O ATOM 889 CG2 THR A 55 3.923 -8.895 -2.057 1.00 0.93 C ATOM 0 H THR A 55 3.765 -5.331 -2.939 1.00 0.51 H new ATOM 0 HA THR A 55 4.703 -6.154 -0.438 1.00 0.62 H new ATOM 0 HB THR A 55 2.957 -7.073 -2.480 1.00 0.86 H new ATOM 0 HG1 THR A 55 3.536 -7.868 0.266 1.00 1.94 H new ATOM 0 HG21 THR A 55 3.015 -9.490 -2.153 1.00 0.93 H new ATOM 0 HG22 THR A 55 4.451 -8.882 -3.011 1.00 0.93 H new ATOM 0 HG23 THR A 55 4.565 -9.333 -1.293 1.00 0.93 H new ATOM 897 N GLU A 56 6.516 -7.170 -2.978 1.00 0.56 N ATOM 898 CA GLU A 56 7.802 -7.762 -3.307 1.00 0.60 C ATOM 899 C GLU A 56 8.896 -7.133 -2.450 1.00 0.53 C ATOM 900 O GLU A 56 9.742 -7.845 -1.933 1.00 0.70 O ATOM 901 CB GLU A 56 8.092 -7.556 -4.797 1.00 0.71 C ATOM 902 CG GLU A 56 7.274 -8.515 -5.674 1.00 1.67 C ATOM 903 CD GLU A 56 8.080 -9.746 -6.097 1.00 2.64 C ATOM 904 OE1 GLU A 56 9.010 -9.563 -6.914 1.00 2.94 O ATOM 905 OE2 GLU A 56 7.736 -10.851 -5.624 1.00 3.92 O ATOM 0 H GLU A 56 6.012 -6.784 -3.776 1.00 0.56 H new ATOM 0 HA GLU A 56 7.778 -8.832 -3.100 1.00 0.60 H new ATOM 0 HB2 GLU A 56 7.864 -6.527 -5.073 1.00 0.71 H new ATOM 0 HB3 GLU A 56 9.155 -7.708 -4.985 1.00 0.71 H new ATOM 0 HG2 GLU A 56 6.386 -8.835 -5.129 1.00 1.67 H new ATOM 0 HG3 GLU A 56 6.929 -7.986 -6.563 1.00 1.67 H new ATOM 912 N ASN A 57 8.867 -5.813 -2.244 1.00 0.50 N ATOM 913 CA ASN A 57 9.867 -5.136 -1.423 1.00 0.54 C ATOM 914 C ASN A 57 9.638 -5.429 0.055 1.00 0.50 C ATOM 915 O ASN A 57 10.553 -5.870 0.742 1.00 0.55 O ATOM 916 CB ASN A 57 9.812 -3.627 -1.661 1.00 0.66 C ATOM 917 CG ASN A 57 10.759 -3.163 -2.750 1.00 1.00 C ATOM 918 OD1 ASN A 57 11.612 -2.316 -2.522 1.00 1.93 O ATOM 919 ND2 ASN A 57 10.613 -3.689 -3.956 1.00 2.18 N ATOM 0 H ASN A 57 8.159 -5.193 -2.637 1.00 0.50 H new ATOM 0 HA ASN A 57 10.851 -5.510 -1.707 1.00 0.54 H new ATOM 0 HB2 ASN A 57 8.794 -3.344 -1.928 1.00 0.66 H new ATOM 0 HB3 ASN A 57 10.054 -3.109 -0.733 1.00 0.66 H new ATOM 0 HD21 ASN A 57 11.219 -3.390 -4.720 1.00 2.18 H new ATOM 0 HD22 ASN A 57 9.894 -4.394 -4.121 1.00 2.18 H new ATOM 926 N PHE A 58 8.422 -5.168 0.549 1.00 0.50 N ATOM 927 CA PHE A 58 8.017 -5.522 1.921 1.00 0.47 C ATOM 928 C PHE A 58 8.502 -6.919 2.360 1.00 0.45 C ATOM 929 O PHE A 58 8.928 -7.063 3.504 1.00 0.43 O ATOM 930 CB PHE A 58 6.491 -5.374 2.060 1.00 0.57 C ATOM 931 CG PHE A 58 5.875 -6.139 3.218 1.00 0.80 C ATOM 932 CD1 PHE A 58 5.775 -5.563 4.499 1.00 1.71 C ATOM 933 CD2 PHE A 58 5.441 -7.462 3.012 1.00 2.63 C ATOM 934 CE1 PHE A 58 5.293 -6.327 5.578 1.00 1.78 C ATOM 935 CE2 PHE A 58 4.963 -8.225 4.088 1.00 3.27 C ATOM 936 CZ PHE A 58 4.908 -7.664 5.373 1.00 2.16 C ATOM 0 H PHE A 58 7.689 -4.706 0.012 1.00 0.50 H new ATOM 0 HA PHE A 58 8.508 -4.826 2.601 1.00 0.47 H new ATOM 0 HB2 PHE A 58 6.253 -4.317 2.175 1.00 0.57 H new ATOM 0 HB3 PHE A 58 6.023 -5.707 1.134 1.00 0.57 H new ATOM 0 HD1 PHE A 58 6.068 -4.535 4.653 1.00 1.71 H new ATOM 0 HD2 PHE A 58 5.476 -7.892 2.022 1.00 2.63 H new ATOM 0 HE1 PHE A 58 5.219 -5.887 6.562 1.00 1.78 H new ATOM 0 HE2 PHE A 58 4.638 -9.242 3.928 1.00 3.27 H new ATOM 0 HZ PHE A 58 4.569 -8.261 6.207 1.00 2.16 H new ATOM 946 N GLU A 59 8.466 -7.930 1.487 1.00 0.51 N ATOM 947 CA GLU A 59 8.896 -9.294 1.801 1.00 0.59 C ATOM 948 C GLU A 59 10.393 -9.481 1.553 1.00 0.61 C ATOM 949 O GLU A 59 11.046 -10.168 2.334 1.00 0.70 O ATOM 950 CB GLU A 59 8.103 -10.301 0.951 1.00 0.78 C ATOM 951 CG GLU A 59 6.981 -10.978 1.749 1.00 1.13 C ATOM 952 CD GLU A 59 7.470 -12.171 2.577 1.00 1.33 C ATOM 953 OE1 GLU A 59 7.957 -13.143 1.957 1.00 1.89 O ATOM 954 OE2 GLU A 59 7.299 -12.121 3.815 1.00 2.19 O ATOM 0 H GLU A 59 8.133 -7.822 0.529 1.00 0.51 H new ATOM 0 HA GLU A 59 8.703 -9.470 2.859 1.00 0.59 H new ATOM 0 HB2 GLU A 59 7.675 -9.789 0.089 1.00 0.78 H new ATOM 0 HB3 GLU A 59 8.782 -11.062 0.565 1.00 0.78 H new ATOM 0 HG2 GLU A 59 6.522 -10.246 2.413 1.00 1.13 H new ATOM 0 HG3 GLU A 59 6.205 -11.314 1.061 1.00 1.13 H new ATOM 961 N ASP A 60 10.958 -8.850 0.516 1.00 0.62 N ATOM 962 CA ASP A 60 12.394 -8.924 0.225 1.00 0.73 C ATOM 963 C ASP A 60 13.179 -8.448 1.442 1.00 0.70 C ATOM 964 O ASP A 60 14.282 -8.921 1.708 1.00 0.88 O ATOM 965 CB ASP A 60 12.783 -8.041 -0.980 1.00 0.82 C ATOM 966 CG ASP A 60 13.235 -8.845 -2.200 1.00 1.37 C ATOM 967 OD1 ASP A 60 12.589 -9.871 -2.502 1.00 2.82 O ATOM 968 OD2 ASP A 60 14.240 -8.421 -2.815 1.00 1.75 O ATOM 0 H ASP A 60 10.433 -8.275 -0.143 1.00 0.62 H new ATOM 0 HA ASP A 60 12.629 -9.961 -0.015 1.00 0.73 H new ATOM 0 HB2 ASP A 60 11.930 -7.422 -1.258 1.00 0.82 H new ATOM 0 HB3 ASP A 60 13.584 -7.365 -0.682 1.00 0.82 H new ATOM 973 N VAL A 61 12.599 -7.497 2.178 1.00 0.64 N ATOM 974 CA VAL A 61 13.188 -6.965 3.389 1.00 0.72 C ATOM 975 C VAL A 61 12.679 -7.692 4.621 1.00 0.55 C ATOM 976 O VAL A 61 13.430 -7.862 5.580 1.00 0.74 O ATOM 977 CB VAL A 61 13.004 -5.435 3.398 1.00 0.91 C ATOM 978 CG1 VAL A 61 11.594 -5.025 3.830 1.00 1.71 C ATOM 979 CG2 VAL A 61 14.031 -4.726 4.278 1.00 2.26 C ATOM 0 H VAL A 61 11.700 -7.077 1.940 1.00 0.64 H new ATOM 0 HA VAL A 61 14.262 -7.148 3.413 1.00 0.72 H new ATOM 0 HB VAL A 61 13.160 -5.120 2.366 1.00 0.91 H new ATOM 0 HG11 VAL A 61 11.512 -3.938 3.821 1.00 1.71 H new ATOM 0 HG12 VAL A 61 10.864 -5.450 3.140 1.00 1.71 H new ATOM 0 HG13 VAL A 61 11.400 -5.395 4.837 1.00 1.71 H new ATOM 0 HG21 VAL A 61 13.855 -3.651 4.248 1.00 2.26 H new ATOM 0 HG22 VAL A 61 13.937 -5.080 5.304 1.00 2.26 H new ATOM 0 HG23 VAL A 61 15.035 -4.940 3.911 1.00 2.26 H new ATOM 989 N GLY A 62 11.445 -8.191 4.589 1.00 0.45 N ATOM 990 CA GLY A 62 10.950 -9.111 5.585 1.00 0.68 C ATOM 991 C GLY A 62 9.955 -8.363 6.444 1.00 1.04 C ATOM 992 O GLY A 62 8.861 -8.860 6.702 1.00 2.55 O ATOM 0 H GLY A 62 10.765 -7.961 3.864 1.00 0.45 H new ATOM 0 HA2 GLY A 62 10.476 -9.970 5.111 1.00 0.68 H new ATOM 0 HA3 GLY A 62 11.769 -9.494 6.193 1.00 0.68 H new ATOM 996 N HIS A 63 10.351 -7.154 6.864 1.00 0.51 N ATOM 997 CA HIS A 63 9.683 -6.365 7.884 1.00 0.44 C ATOM 998 C HIS A 63 9.508 -7.158 9.185 1.00 0.59 C ATOM 999 O HIS A 63 9.743 -8.365 9.252 1.00 1.25 O ATOM 1000 CB HIS A 63 8.376 -5.774 7.327 1.00 0.44 C ATOM 1001 CG HIS A 63 8.543 -4.484 6.568 1.00 0.39 C ATOM 1002 ND1 HIS A 63 8.741 -4.391 5.219 1.00 0.39 N ATOM 1003 CD2 HIS A 63 8.408 -3.217 7.075 1.00 0.39 C ATOM 1004 CE1 HIS A 63 8.718 -3.085 4.897 1.00 0.37 C ATOM 1005 NE2 HIS A 63 8.501 -2.329 5.993 1.00 0.34 N ATOM 0 H HIS A 63 11.176 -6.690 6.483 1.00 0.51 H new ATOM 0 HA HIS A 63 10.314 -5.518 8.155 1.00 0.44 H new ATOM 0 HB2 HIS A 63 7.912 -6.509 6.670 1.00 0.44 H new ATOM 0 HB3 HIS A 63 7.687 -5.606 8.155 1.00 0.44 H new ATOM 0 HD1 HIS A 63 8.881 -5.169 4.574 1.00 0.39 H new ATOM 0 HD2 HIS A 63 8.258 -2.953 8.111 1.00 0.39 H new ATOM 0 HE1 HIS A 63 8.854 -2.696 3.899 1.00 0.37 H new ATOM 1013 N SER A 64 9.103 -6.469 10.248 1.00 0.46 N ATOM 1014 CA SER A 64 8.798 -7.106 11.517 1.00 0.54 C ATOM 1015 C SER A 64 7.286 -7.198 11.680 1.00 0.51 C ATOM 1016 O SER A 64 6.523 -6.577 10.939 1.00 0.52 O ATOM 1017 CB SER A 64 9.437 -6.304 12.650 1.00 0.77 C ATOM 1018 OG SER A 64 10.809 -6.127 12.374 1.00 1.92 O ATOM 0 H SER A 64 8.979 -5.457 10.250 1.00 0.46 H new ATOM 0 HA SER A 64 9.206 -8.117 11.545 1.00 0.54 H new ATOM 0 HB2 SER A 64 8.946 -5.336 12.749 1.00 0.77 H new ATOM 0 HB3 SER A 64 9.309 -6.825 13.599 1.00 0.77 H new ATOM 0 HG SER A 64 11.224 -5.612 13.097 1.00 1.92 H new ATOM 1024 N THR A 65 6.816 -7.951 12.675 1.00 0.62 N ATOM 1025 CA THR A 65 5.390 -8.088 12.876 1.00 0.68 C ATOM 1026 C THR A 65 4.777 -6.768 13.351 1.00 0.66 C ATOM 1027 O THR A 65 3.622 -6.488 13.047 1.00 0.74 O ATOM 1028 CB THR A 65 5.162 -9.249 13.841 1.00 0.89 C ATOM 1029 OG1 THR A 65 5.535 -10.439 13.177 1.00 1.11 O ATOM 1030 CG2 THR A 65 3.705 -9.365 14.258 1.00 0.99 C ATOM 0 H THR A 65 7.397 -8.463 13.339 1.00 0.62 H new ATOM 0 HA THR A 65 4.882 -8.317 11.939 1.00 0.68 H new ATOM 0 HB THR A 65 5.754 -9.077 14.740 1.00 0.89 H new ATOM 0 HG1 THR A 65 5.400 -11.203 13.775 1.00 1.11 H new ATOM 0 HG21 THR A 65 3.589 -10.204 14.944 1.00 0.99 H new ATOM 0 HG22 THR A 65 3.394 -8.445 14.753 1.00 0.99 H new ATOM 0 HG23 THR A 65 3.086 -9.529 13.376 1.00 0.99 H new ATOM 1038 N ASP A 66 5.556 -5.908 14.011 1.00 0.69 N ATOM 1039 CA ASP A 66 5.076 -4.593 14.419 1.00 0.80 C ATOM 1040 C ASP A 66 4.680 -3.772 13.190 1.00 0.68 C ATOM 1041 O ASP A 66 3.664 -3.083 13.171 1.00 0.72 O ATOM 1042 CB ASP A 66 6.181 -3.892 15.211 1.00 0.98 C ATOM 1043 CG ASP A 66 5.616 -2.729 16.018 1.00 1.76 C ATOM 1044 OD1 ASP A 66 4.918 -3.029 17.010 1.00 1.97 O ATOM 1045 OD2 ASP A 66 5.913 -1.574 15.645 1.00 3.35 O ATOM 0 H ASP A 66 6.522 -6.102 14.273 1.00 0.69 H new ATOM 0 HA ASP A 66 4.192 -4.697 15.049 1.00 0.80 H new ATOM 0 HB2 ASP A 66 6.663 -4.605 15.881 1.00 0.98 H new ATOM 0 HB3 ASP A 66 6.948 -3.527 14.528 1.00 0.98 H new ATOM 1050 N ALA A 67 5.431 -3.920 12.097 1.00 0.55 N ATOM 1051 CA ALA A 67 5.036 -3.316 10.840 1.00 0.44 C ATOM 1052 C ALA A 67 3.845 -4.054 10.244 1.00 0.43 C ATOM 1053 O ALA A 67 2.926 -3.407 9.748 1.00 0.51 O ATOM 1054 CB ALA A 67 6.197 -3.324 9.856 1.00 0.51 C ATOM 0 H ALA A 67 6.304 -4.447 12.064 1.00 0.55 H new ATOM 0 HA ALA A 67 4.748 -2.283 11.035 1.00 0.44 H new ATOM 0 HB1 ALA A 67 5.882 -2.867 8.918 1.00 0.51 H new ATOM 0 HB2 ALA A 67 7.031 -2.760 10.273 1.00 0.51 H new ATOM 0 HB3 ALA A 67 6.510 -4.352 9.671 1.00 0.51 H new ATOM 1060 N ARG A 68 3.821 -5.395 10.309 1.00 0.44 N ATOM 1061 CA ARG A 68 2.673 -6.148 9.802 1.00 0.52 C ATOM 1062 C ARG A 68 1.369 -5.652 10.506 1.00 0.58 C ATOM 1063 O ARG A 68 0.267 -5.881 10.008 1.00 0.71 O ATOM 1064 CB ARG A 68 2.799 -7.653 10.007 1.00 0.64 C ATOM 1065 CG ARG A 68 3.786 -8.183 8.968 1.00 1.49 C ATOM 1066 CD ARG A 68 3.854 -9.707 8.986 1.00 1.93 C ATOM 1067 NE ARG A 68 2.947 -10.306 7.991 1.00 2.11 N ATOM 1068 CZ ARG A 68 2.888 -11.618 7.737 1.00 2.65 C ATOM 1069 NH1 ARG A 68 3.582 -12.465 8.497 1.00 3.42 N ATOM 1070 NH2 ARG A 68 2.144 -12.080 6.730 1.00 3.13 N ATOM 0 H ARG A 68 4.570 -5.967 10.700 1.00 0.44 H new ATOM 0 HA ARG A 68 2.635 -5.969 8.728 1.00 0.52 H new ATOM 0 HB2 ARG A 68 3.150 -7.873 11.015 1.00 0.64 H new ATOM 0 HB3 ARG A 68 1.829 -8.137 9.894 1.00 0.64 H new ATOM 0 HG2 ARG A 68 3.489 -7.843 7.976 1.00 1.49 H new ATOM 0 HG3 ARG A 68 4.776 -7.771 9.163 1.00 1.49 H new ATOM 0 HD2 ARG A 68 4.876 -10.028 8.786 1.00 1.93 H new ATOM 0 HD3 ARG A 68 3.595 -10.071 9.980 1.00 1.93 H new ATOM 0 HE ARG A 68 2.330 -9.686 7.467 1.00 2.11 H new ATOM 0 HH11 ARG A 68 4.152 -12.111 9.265 1.00 3.42 H new ATOM 0 HH12 ARG A 68 3.543 -13.467 8.310 1.00 3.42 H new ATOM 0 HH21 ARG A 68 1.615 -11.431 6.147 1.00 3.13 H new ATOM 0 HH22 ARG A 68 2.104 -13.082 6.543 1.00 3.13 H new ATOM 1084 N GLU A 69 1.472 -5.038 11.704 1.00 0.59 N ATOM 1085 CA GLU A 69 0.335 -4.546 12.494 1.00 0.71 C ATOM 1086 C GLU A 69 -0.178 -3.195 12.012 1.00 0.62 C ATOM 1087 O GLU A 69 -1.384 -3.035 11.850 1.00 0.65 O ATOM 1088 CB GLU A 69 0.693 -4.414 13.986 1.00 0.92 C ATOM 1089 CG GLU A 69 0.488 -5.723 14.753 1.00 1.16 C ATOM 1090 CD GLU A 69 -0.532 -5.568 15.888 1.00 1.41 C ATOM 1091 OE1 GLU A 69 -0.279 -4.737 16.787 1.00 2.24 O ATOM 1092 OE2 GLU A 69 -1.560 -6.282 15.833 1.00 2.03 O ATOM 0 H GLU A 69 2.371 -4.869 12.155 1.00 0.59 H new ATOM 0 HA GLU A 69 -0.448 -5.292 12.360 1.00 0.71 H new ATOM 0 HB2 GLU A 69 1.732 -4.099 14.081 1.00 0.92 H new ATOM 0 HB3 GLU A 69 0.081 -3.633 14.436 1.00 0.92 H new ATOM 0 HG2 GLU A 69 0.150 -6.498 14.065 1.00 1.16 H new ATOM 0 HG3 GLU A 69 1.441 -6.056 15.164 1.00 1.16 H new ATOM 1099 N LEU A 70 0.680 -2.197 11.784 1.00 0.59 N ATOM 1100 CA LEU A 70 0.225 -0.919 11.272 1.00 0.64 C ATOM 1101 C LEU A 70 -0.414 -1.090 9.882 1.00 0.54 C ATOM 1102 O LEU A 70 -1.341 -0.359 9.544 1.00 0.61 O ATOM 1103 CB LEU A 70 1.431 0.013 11.242 1.00 0.80 C ATOM 1104 CG LEU A 70 1.949 0.431 12.622 1.00 0.83 C ATOM 1105 CD1 LEU A 70 3.471 0.276 12.696 1.00 2.13 C ATOM 1106 CD2 LEU A 70 1.611 1.885 12.918 1.00 1.18 C ATOM 0 H LEU A 70 1.685 -2.256 11.947 1.00 0.59 H new ATOM 0 HA LEU A 70 -0.548 -0.492 11.910 1.00 0.64 H new ATOM 0 HB2 LEU A 70 2.239 -0.477 10.698 1.00 0.80 H new ATOM 0 HB3 LEU A 70 1.167 0.909 10.681 1.00 0.80 H new ATOM 0 HG LEU A 70 1.466 -0.216 13.354 1.00 0.83 H new ATOM 0 HD11 LEU A 70 3.820 0.578 13.684 1.00 2.13 H new ATOM 0 HD12 LEU A 70 3.740 -0.765 12.519 1.00 2.13 H new ATOM 0 HD13 LEU A 70 3.938 0.905 11.938 1.00 2.13 H new ATOM 0 HD21 LEU A 70 1.991 2.153 13.904 1.00 1.18 H new ATOM 0 HD22 LEU A 70 2.070 2.526 12.165 1.00 1.18 H new ATOM 0 HD23 LEU A 70 0.529 2.019 12.897 1.00 1.18 H new ATOM 1118 N SER A 71 -0.032 -2.119 9.116 1.00 0.47 N ATOM 1119 CA SER A 71 -0.768 -2.557 7.924 1.00 0.56 C ATOM 1120 C SER A 71 -2.263 -2.687 8.197 1.00 0.56 C ATOM 1121 O SER A 71 -3.087 -2.286 7.376 1.00 0.67 O ATOM 1122 CB SER A 71 -0.158 -3.854 7.365 1.00 0.69 C ATOM 1123 OG SER A 71 1.089 -4.194 7.922 1.00 1.60 O ATOM 0 H SER A 71 0.802 -2.675 9.307 1.00 0.47 H new ATOM 0 HA SER A 71 -0.668 -1.788 7.158 1.00 0.56 H new ATOM 0 HB2 SER A 71 -0.856 -4.674 7.537 1.00 0.69 H new ATOM 0 HB3 SER A 71 -0.045 -3.753 6.286 1.00 0.69 H new ATOM 0 HG SER A 71 1.620 -4.685 7.260 1.00 1.60 H new ATOM 1129 N LYS A 72 -2.646 -3.190 9.359 1.00 0.53 N ATOM 1130 CA LYS A 72 -4.048 -3.370 9.679 1.00 0.61 C ATOM 1131 C LYS A 72 -4.817 -2.045 9.694 1.00 0.57 C ATOM 1132 O LYS A 72 -6.008 -2.052 9.397 1.00 0.75 O ATOM 1133 CB LYS A 72 -4.146 -4.092 11.024 1.00 0.71 C ATOM 1134 CG LYS A 72 -5.459 -4.871 11.147 1.00 0.94 C ATOM 1135 CD LYS A 72 -5.156 -6.367 11.263 1.00 1.98 C ATOM 1136 CE LYS A 72 -6.452 -7.126 11.544 1.00 2.32 C ATOM 1137 NZ LYS A 72 -6.261 -8.586 11.422 1.00 3.46 N ATOM 0 H LYS A 72 -2.003 -3.481 10.096 1.00 0.53 H new ATOM 0 HA LYS A 72 -4.516 -3.972 8.900 1.00 0.61 H new ATOM 0 HB2 LYS A 72 -3.304 -4.776 11.134 1.00 0.71 H new ATOM 0 HB3 LYS A 72 -4.075 -3.366 11.834 1.00 0.71 H new ATOM 0 HG2 LYS A 72 -6.014 -4.533 12.022 1.00 0.94 H new ATOM 0 HG3 LYS A 72 -6.089 -4.683 10.277 1.00 0.94 H new ATOM 0 HD2 LYS A 72 -4.701 -6.730 10.341 1.00 1.98 H new ATOM 0 HD3 LYS A 72 -4.437 -6.543 12.064 1.00 1.98 H new ATOM 0 HE2 LYS A 72 -6.805 -6.887 12.547 1.00 2.32 H new ATOM 0 HE3 LYS A 72 -7.225 -6.799 10.848 1.00 2.32 H new ATOM 0 HZ1 LYS A 72 -7.159 -9.071 11.619 1.00 3.46 H new ATOM 0 HZ2 LYS A 72 -5.948 -8.816 10.457 1.00 3.46 H new ATOM 0 HZ3 LYS A 72 -5.541 -8.900 12.104 1.00 3.46 H new ATOM 1151 N THR A 73 -4.164 -0.915 9.988 1.00 0.45 N ATOM 1152 CA THR A 73 -4.818 0.392 9.971 1.00 0.49 C ATOM 1153 C THR A 73 -4.587 1.143 8.655 1.00 0.48 C ATOM 1154 O THR A 73 -5.112 2.242 8.489 1.00 0.63 O ATOM 1155 CB THR A 73 -4.431 1.207 11.217 1.00 0.58 C ATOM 1156 OG1 THR A 73 -5.508 2.048 11.563 1.00 1.38 O ATOM 1157 CG2 THR A 73 -3.199 2.095 11.056 1.00 1.09 C ATOM 0 H THR A 73 -3.177 -0.883 10.242 1.00 0.45 H new ATOM 0 HA THR A 73 -5.895 0.233 10.018 1.00 0.49 H new ATOM 0 HB THR A 73 -4.193 0.467 11.981 1.00 0.58 H new ATOM 0 HG1 THR A 73 -5.272 2.571 12.357 1.00 1.38 H new ATOM 0 HG21 THR A 73 -3.010 2.627 11.988 1.00 1.09 H new ATOM 0 HG22 THR A 73 -2.335 1.478 10.809 1.00 1.09 H new ATOM 0 HG23 THR A 73 -3.371 2.815 10.256 1.00 1.09 H new ATOM 1165 N PHE A 74 -3.809 0.574 7.732 1.00 0.44 N ATOM 1166 CA PHE A 74 -3.503 1.158 6.430 1.00 0.45 C ATOM 1167 C PHE A 74 -4.273 0.475 5.312 1.00 0.50 C ATOM 1168 O PHE A 74 -4.375 1.020 4.219 1.00 0.59 O ATOM 1169 CB PHE A 74 -2.022 0.961 6.148 1.00 0.50 C ATOM 1170 CG PHE A 74 -1.049 1.604 7.084 1.00 0.52 C ATOM 1171 CD1 PHE A 74 -1.422 2.541 8.066 1.00 1.60 C ATOM 1172 CD2 PHE A 74 0.285 1.219 6.942 1.00 1.80 C ATOM 1173 CE1 PHE A 74 -0.449 3.062 8.929 1.00 1.61 C ATOM 1174 CE2 PHE A 74 1.258 1.787 7.754 1.00 1.86 C ATOM 1175 CZ PHE A 74 0.886 2.672 8.771 1.00 0.72 C ATOM 0 H PHE A 74 -3.363 -0.332 7.877 1.00 0.44 H new ATOM 0 HA PHE A 74 -3.780 2.212 6.461 1.00 0.45 H new ATOM 0 HB2 PHE A 74 -1.821 -0.110 6.138 1.00 0.50 H new ATOM 0 HB3 PHE A 74 -1.819 1.333 5.144 1.00 0.50 H new ATOM 0 HD1 PHE A 74 -2.451 2.856 8.154 1.00 1.60 H new ATOM 0 HD2 PHE A 74 0.560 0.481 6.203 1.00 1.80 H new ATOM 0 HE1 PHE A 74 -0.726 3.757 9.708 1.00 1.61 H new ATOM 0 HE2 PHE A 74 2.299 1.546 7.600 1.00 1.86 H new ATOM 0 HZ PHE A 74 1.638 3.059 9.443 1.00 0.72 H new ATOM 1185 N ILE A 75 -4.796 -0.728 5.534 1.00 0.51 N ATOM 1186 CA ILE A 75 -5.660 -1.348 4.552 1.00 0.52 C ATOM 1187 C ILE A 75 -6.880 -0.449 4.387 1.00 0.52 C ATOM 1188 O ILE A 75 -7.588 -0.169 5.352 1.00 0.60 O ATOM 1189 CB ILE A 75 -5.963 -2.802 4.970 1.00 0.55 C ATOM 1190 CG1 ILE A 75 -5.468 -3.715 3.847 1.00 0.78 C ATOM 1191 CG2 ILE A 75 -7.434 -3.109 5.278 1.00 0.70 C ATOM 1192 CD1 ILE A 75 -5.360 -5.169 4.313 1.00 1.02 C ATOM 0 H ILE A 75 -4.636 -1.281 6.376 1.00 0.51 H new ATOM 0 HA ILE A 75 -5.194 -1.436 3.571 1.00 0.52 H new ATOM 0 HB ILE A 75 -5.447 -2.973 5.915 1.00 0.55 H new ATOM 0 HG12 ILE A 75 -6.150 -3.653 2.999 1.00 0.78 H new ATOM 0 HG13 ILE A 75 -4.494 -3.370 3.499 1.00 0.78 H new ATOM 0 HG21 ILE A 75 -7.536 -4.157 5.561 1.00 0.70 H new ATOM 0 HG22 ILE A 75 -7.773 -2.477 6.099 1.00 0.70 H new ATOM 0 HG23 ILE A 75 -8.040 -2.912 4.394 1.00 0.70 H new ATOM 0 HD11 ILE A 75 -5.006 -5.789 3.490 1.00 1.02 H new ATOM 0 HD12 ILE A 75 -4.658 -5.233 5.144 1.00 1.02 H new ATOM 0 HD13 ILE A 75 -6.339 -5.521 4.637 1.00 1.02 H new ATOM 1204 N ILE A 76 -7.110 0.030 3.167 1.00 0.49 N ATOM 1205 CA ILE A 76 -8.302 0.804 2.857 1.00 0.50 C ATOM 1206 C ILE A 76 -9.285 -0.028 2.061 1.00 0.53 C ATOM 1207 O ILE A 76 -10.438 0.364 1.953 1.00 0.74 O ATOM 1208 CB ILE A 76 -7.955 2.113 2.132 1.00 0.49 C ATOM 1209 CG1 ILE A 76 -7.241 1.883 0.780 1.00 0.51 C ATOM 1210 CG2 ILE A 76 -7.144 2.974 3.095 1.00 0.53 C ATOM 1211 CD1 ILE A 76 -8.240 1.995 -0.365 1.00 0.66 C ATOM 0 H ILE A 76 -6.481 -0.107 2.376 1.00 0.49 H new ATOM 0 HA ILE A 76 -8.777 1.079 3.799 1.00 0.50 H new ATOM 0 HB ILE A 76 -8.872 2.635 1.858 1.00 0.49 H new ATOM 0 HG12 ILE A 76 -6.445 2.616 0.651 1.00 0.51 H new ATOM 0 HG13 ILE A 76 -6.773 0.899 0.770 1.00 0.51 H new ATOM 0 HG21 ILE A 76 -6.881 3.914 2.609 1.00 0.53 H new ATOM 0 HG22 ILE A 76 -7.737 3.180 3.986 1.00 0.53 H new ATOM 0 HG23 ILE A 76 -6.234 2.445 3.378 1.00 0.53 H new ATOM 0 HD11 ILE A 76 -7.727 1.831 -1.313 1.00 0.66 H new ATOM 0 HD12 ILE A 76 -9.021 1.245 -0.241 1.00 0.66 H new ATOM 0 HD13 ILE A 76 -8.688 2.989 -0.362 1.00 0.66 H new ATOM 1223 N GLY A 77 -8.869 -1.172 1.518 1.00 0.54 N ATOM 1224 CA GLY A 77 -9.730 -1.990 0.690 1.00 0.57 C ATOM 1225 C GLY A 77 -8.991 -3.258 0.319 1.00 0.48 C ATOM 1226 O GLY A 77 -7.987 -3.605 0.940 1.00 0.48 O ATOM 0 H GLY A 77 -7.930 -1.549 1.644 1.00 0.54 H new ATOM 0 HA2 GLY A 77 -10.649 -2.232 1.225 1.00 0.57 H new ATOM 0 HA3 GLY A 77 -10.018 -1.445 -0.209 1.00 0.57 H new ATOM 1230 N GLU A 78 -9.461 -3.945 -0.713 1.00 0.52 N ATOM 1231 CA GLU A 78 -8.707 -5.030 -1.298 1.00 0.54 C ATOM 1232 C GLU A 78 -8.884 -4.980 -2.804 1.00 0.61 C ATOM 1233 O GLU A 78 -9.723 -4.211 -3.287 1.00 0.69 O ATOM 1234 CB GLU A 78 -9.080 -6.359 -0.623 1.00 0.66 C ATOM 1235 CG GLU A 78 -10.550 -6.795 -0.700 1.00 1.70 C ATOM 1236 CD GLU A 78 -10.922 -7.772 0.437 1.00 1.87 C ATOM 1237 OE1 GLU A 78 -9.999 -8.282 1.123 1.00 2.22 O ATOM 1238 OE2 GLU A 78 -12.139 -7.989 0.638 1.00 2.87 O ATOM 0 H GLU A 78 -10.361 -3.766 -1.158 1.00 0.52 H new ATOM 0 HA GLU A 78 -7.637 -4.931 -1.118 1.00 0.54 H new ATOM 0 HB2 GLU A 78 -8.470 -7.146 -1.066 1.00 0.66 H new ATOM 0 HB3 GLU A 78 -8.801 -6.294 0.429 1.00 0.66 H new ATOM 0 HG2 GLU A 78 -11.192 -5.916 -0.648 1.00 1.70 H new ATOM 0 HG3 GLU A 78 -10.738 -7.270 -1.663 1.00 1.70 H new ATOM 1245 N LEU A 79 -8.069 -5.735 -3.549 1.00 0.73 N ATOM 1246 CA LEU A 79 -8.279 -5.817 -4.977 1.00 0.83 C ATOM 1247 C LEU A 79 -9.677 -6.351 -5.239 1.00 0.55 C ATOM 1248 O LEU A 79 -10.257 -7.056 -4.412 1.00 0.71 O ATOM 1249 CB LEU A 79 -7.235 -6.731 -5.636 1.00 1.33 C ATOM 1250 CG LEU A 79 -5.879 -6.080 -5.925 1.00 0.84 C ATOM 1251 CD1 LEU A 79 -6.014 -4.622 -6.343 1.00 1.33 C ATOM 1252 CD2 LEU A 79 -4.908 -6.176 -4.751 1.00 1.57 C ATOM 0 H LEU A 79 -7.284 -6.279 -3.190 1.00 0.73 H new ATOM 0 HA LEU A 79 -8.172 -4.822 -5.409 1.00 0.83 H new ATOM 0 HB2 LEU A 79 -7.074 -7.594 -4.990 1.00 1.33 H new ATOM 0 HB3 LEU A 79 -7.646 -7.106 -6.573 1.00 1.33 H new ATOM 0 HG LEU A 79 -5.468 -6.652 -6.757 1.00 0.84 H new ATOM 0 HD11 LEU A 79 -5.025 -4.206 -6.537 1.00 1.33 H new ATOM 0 HD12 LEU A 79 -6.618 -4.557 -7.248 1.00 1.33 H new ATOM 0 HD13 LEU A 79 -6.495 -4.058 -5.544 1.00 1.33 H new ATOM 0 HD21 LEU A 79 -3.966 -5.697 -5.018 1.00 1.57 H new ATOM 0 HD22 LEU A 79 -5.336 -5.676 -3.883 1.00 1.57 H new ATOM 0 HD23 LEU A 79 -4.727 -7.224 -4.513 1.00 1.57 H new ATOM 1264 N HIS A 80 -10.209 -6.005 -6.409 1.00 0.53 N ATOM 1265 CA HIS A 80 -11.540 -6.432 -6.795 1.00 0.57 C ATOM 1266 C HIS A 80 -11.707 -7.941 -6.622 1.00 1.06 C ATOM 1267 O HIS A 80 -10.784 -8.709 -6.883 1.00 1.31 O ATOM 1268 CB HIS A 80 -11.812 -6.052 -8.254 1.00 0.72 C ATOM 1269 CG HIS A 80 -12.940 -5.075 -8.409 1.00 0.81 C ATOM 1270 ND1 HIS A 80 -13.982 -5.181 -9.298 1.00 1.37 N ATOM 1271 CD2 HIS A 80 -13.117 -3.928 -7.690 1.00 0.93 C ATOM 1272 CE1 HIS A 80 -14.769 -4.106 -9.121 1.00 1.38 C ATOM 1273 NE2 HIS A 80 -14.280 -3.311 -8.156 1.00 1.10 N ATOM 0 H HIS A 80 -9.733 -5.429 -7.103 1.00 0.53 H new ATOM 0 HA HIS A 80 -12.255 -5.927 -6.145 1.00 0.57 H new ATOM 0 HB2 HIS A 80 -10.907 -5.624 -8.686 1.00 0.72 H new ATOM 0 HB3 HIS A 80 -12.041 -6.954 -8.821 1.00 0.72 H new ATOM 0 HD2 HIS A 80 -12.474 -3.564 -6.903 1.00 0.93 H new ATOM 0 HE1 HIS A 80 -15.672 -3.909 -9.679 1.00 1.38 H new ATOM 0 HE2 HIS A 80 -14.679 -2.431 -7.828 1.00 1.10 H new