USER MOD reduce.3.24.130724 H: found=0, std=0, add=750, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 751 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 52 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 58 TYR OH : rot 0:sc= -3.39! USER MOD Set 2.1: A 51 THR OG1 : rot 180:sc= 0.41 USER MOD Set 2.2: A 77 LYS NZ :NH3+ 165:sc= 1.77 (180deg=0.869) USER MOD Set 3.1: A 41 CYS SG : rot 180:sc= -1.19 USER MOD Set 3.2: A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 159:sc= -0.0879 (180deg=-0.478) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.54 USER MOD Single : A 12 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 17 SER OG : rot 73:sc= 0.778 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 148:sc=-0.00477 (180deg=-0.99) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 148:sc= -4.53! USER MOD Single : A 37 THR OG1 : rot -30:sc= 0.396 USER MOD Single : A 38 ASN :FLIP amide:sc= 0.211 F(o=-0.46,f=0.21) USER MOD Single : A 40 THR OG1 : rot 120:sc= 0.653 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot -130:sc= -2.17 USER MOD Single : A 70 LYS NZ :NH3+ -156:sc= -0.0991 (180deg=-0.462) USER MOD Single : A 74 CYS SG : rot -96:sc= -5.63! USER MOD Single : A 85 HIS : no HE2:sc= -4.09! C(o=-4.1!,f=-7.1!) USER MOD Single : A 86 TYR OH : rot 150:sc= 2.46 USER MOD Single : A 87 ASN : amide:sc= -0.2 K(o=-0.2,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 5.875 -11.300 -4.338 1.00 0.62 N ATOM 21 CA GLU A 2 4.421 -11.402 -4.283 1.00 0.43 C ATOM 22 C GLU A 2 3.779 -10.027 -4.141 1.00 0.39 C ATOM 23 O GLU A 2 2.984 -9.792 -3.231 1.00 0.56 O ATOM 24 CB GLU A 2 3.998 -12.300 -3.117 1.00 0.96 C ATOM 25 CG GLU A 2 2.808 -13.191 -3.434 1.00 1.73 C ATOM 26 CD GLU A 2 2.324 -13.966 -2.226 1.00 2.34 C ATOM 27 OE1 GLU A 2 1.885 -13.326 -1.247 1.00 2.92 O ATOM 28 OE2 GLU A 2 2.382 -15.213 -2.258 1.00 2.59 O ATOM 0 HA GLU A 2 4.078 -11.844 -5.219 1.00 0.43 H new ATOM 0 HB2 GLU A 2 4.842 -12.926 -2.827 1.00 0.96 H new ATOM 0 HB3 GLU A 2 3.754 -11.675 -2.258 1.00 0.96 H new ATOM 0 HG2 GLU A 2 1.993 -12.579 -3.819 1.00 1.73 H new ATOM 0 HG3 GLU A 2 3.082 -13.890 -4.224 1.00 1.73 H new ATOM 35 N VAL A 3 4.127 -9.124 -5.049 1.00 0.37 N ATOM 36 CA VAL A 3 3.586 -7.768 -5.031 1.00 0.36 C ATOM 37 C VAL A 3 2.802 -7.484 -6.309 1.00 0.34 C ATOM 38 O VAL A 3 3.340 -7.590 -7.412 1.00 0.49 O ATOM 39 CB VAL A 3 4.701 -6.707 -4.880 1.00 0.46 C ATOM 40 CG1 VAL A 3 4.165 -5.458 -4.200 1.00 0.47 C ATOM 41 CG2 VAL A 3 5.892 -7.262 -4.109 1.00 0.66 C ATOM 0 H VAL A 3 4.783 -9.305 -5.809 1.00 0.37 H new ATOM 0 HA VAL A 3 2.923 -7.703 -4.168 1.00 0.36 H new ATOM 0 HB VAL A 3 5.042 -6.440 -5.880 1.00 0.46 H new ATOM 0 HG11 VAL A 3 4.965 -4.724 -4.104 1.00 0.47 H new ATOM 0 HG12 VAL A 3 3.357 -5.037 -4.798 1.00 0.47 H new ATOM 0 HG13 VAL A 3 3.788 -5.716 -3.210 1.00 0.47 H new ATOM 0 HG21 VAL A 3 6.658 -6.492 -4.020 1.00 0.66 H new ATOM 0 HG22 VAL A 3 5.570 -7.570 -3.114 1.00 0.66 H new ATOM 0 HG23 VAL A 3 6.301 -8.121 -4.640 1.00 0.66 H new ATOM 51 N LYS A 4 1.529 -7.129 -6.161 1.00 0.29 N ATOM 52 CA LYS A 4 0.680 -6.848 -7.315 1.00 0.31 C ATOM 53 C LYS A 4 0.030 -5.472 -7.209 1.00 0.30 C ATOM 54 O LYS A 4 -0.169 -4.948 -6.114 1.00 0.30 O ATOM 55 CB LYS A 4 -0.399 -7.930 -7.459 1.00 0.32 C ATOM 56 CG LYS A 4 -1.561 -7.787 -6.484 1.00 0.31 C ATOM 57 CD LYS A 4 -1.659 -8.983 -5.553 1.00 0.40 C ATOM 58 CE LYS A 4 -3.004 -9.031 -4.845 1.00 0.44 C ATOM 59 NZ LYS A 4 -4.127 -9.251 -5.797 1.00 1.09 N ATOM 0 H LYS A 4 1.064 -7.029 -5.259 1.00 0.29 H new ATOM 0 HA LYS A 4 1.314 -6.853 -8.202 1.00 0.31 H new ATOM 0 HB2 LYS A 4 -0.788 -7.906 -8.477 1.00 0.32 H new ATOM 0 HB3 LYS A 4 0.062 -8.908 -7.317 1.00 0.32 H new ATOM 0 HG2 LYS A 4 -1.434 -6.877 -5.897 1.00 0.31 H new ATOM 0 HG3 LYS A 4 -2.492 -7.680 -7.040 1.00 0.31 H new ATOM 0 HD2 LYS A 4 -1.514 -9.901 -6.122 1.00 0.40 H new ATOM 0 HD3 LYS A 4 -0.859 -8.936 -4.814 1.00 0.40 H new ATOM 0 HE2 LYS A 4 -2.995 -9.830 -4.104 1.00 0.44 H new ATOM 0 HE3 LYS A 4 -3.163 -8.097 -4.306 1.00 0.44 H new ATOM 0 HZ1 LYS A 4 -4.949 -9.626 -5.283 1.00 1.09 H new ATOM 0 HZ2 LYS A 4 -4.382 -8.349 -6.247 1.00 1.09 H new ATOM 0 HZ3 LYS A 4 -3.835 -9.932 -6.527 1.00 1.09 H new ATOM 73 N ILE A 5 -0.322 -4.903 -8.356 1.00 0.31 N ATOM 74 CA ILE A 5 -0.978 -3.603 -8.395 1.00 0.33 C ATOM 75 C ILE A 5 -2.346 -3.713 -9.056 1.00 0.33 C ATOM 76 O ILE A 5 -2.450 -4.072 -10.229 1.00 0.42 O ATOM 77 CB ILE A 5 -0.136 -2.568 -9.161 1.00 0.45 C ATOM 78 CG1 ILE A 5 1.287 -2.524 -8.605 1.00 0.50 C ATOM 79 CG2 ILE A 5 -0.784 -1.194 -9.081 1.00 0.47 C ATOM 80 CD1 ILE A 5 1.341 -2.368 -7.102 1.00 0.80 C ATOM 0 H ILE A 5 -0.164 -5.323 -9.272 1.00 0.31 H new ATOM 0 HA ILE A 5 -1.092 -3.270 -7.363 1.00 0.33 H new ATOM 0 HB ILE A 5 -0.088 -2.865 -10.209 1.00 0.45 H new ATOM 0 HG12 ILE A 5 1.807 -3.439 -8.887 1.00 0.50 H new ATOM 0 HG13 ILE A 5 1.824 -1.696 -9.068 1.00 0.50 H new ATOM 0 HG21 ILE A 5 -0.176 -0.473 -9.628 1.00 0.47 H new ATOM 0 HG22 ILE A 5 -1.781 -1.236 -9.520 1.00 0.47 H new ATOM 0 HG23 ILE A 5 -0.860 -0.888 -8.038 1.00 0.47 H new ATOM 0 HD11 ILE A 5 2.381 -2.344 -6.776 1.00 0.80 H new ATOM 0 HD12 ILE A 5 0.849 -1.439 -6.815 1.00 0.80 H new ATOM 0 HD13 ILE A 5 0.832 -3.209 -6.630 1.00 0.80 H new ATOM 92 N GLU A 6 -3.393 -3.408 -8.300 1.00 0.29 N ATOM 93 CA GLU A 6 -4.753 -3.488 -8.822 1.00 0.34 C ATOM 94 C GLU A 6 -5.678 -2.501 -8.120 1.00 0.31 C ATOM 95 O GLU A 6 -5.485 -2.174 -6.948 1.00 0.32 O ATOM 96 CB GLU A 6 -5.295 -4.910 -8.661 1.00 0.41 C ATOM 97 CG GLU A 6 -6.189 -5.354 -9.809 1.00 0.79 C ATOM 98 CD GLU A 6 -5.567 -6.462 -10.637 1.00 1.35 C ATOM 99 OE1 GLU A 6 -4.345 -6.402 -10.887 1.00 1.86 O ATOM 100 OE2 GLU A 6 -6.304 -7.387 -11.039 1.00 2.00 O ATOM 0 H GLU A 6 -3.329 -3.104 -7.328 1.00 0.29 H new ATOM 0 HA GLU A 6 -4.720 -3.228 -9.880 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -4.457 -5.602 -8.575 1.00 0.41 H new ATOM 0 HB3 GLU A 6 -5.857 -4.973 -7.729 1.00 0.41 H new ATOM 0 HG2 GLU A 6 -7.144 -5.696 -9.410 1.00 0.79 H new ATOM 0 HG3 GLU A 6 -6.400 -4.499 -10.452 1.00 0.79 H new ATOM 107 N LYS A 7 -6.688 -2.036 -8.846 1.00 0.36 N ATOM 108 CA LYS A 7 -7.660 -1.098 -8.298 1.00 0.36 C ATOM 109 C LYS A 7 -9.014 -1.779 -8.109 1.00 0.37 C ATOM 110 O LYS A 7 -9.794 -1.893 -9.054 1.00 0.43 O ATOM 111 CB LYS A 7 -7.808 0.114 -9.221 1.00 0.42 C ATOM 112 CG LYS A 7 -6.487 0.618 -9.776 1.00 0.51 C ATOM 113 CD LYS A 7 -6.698 1.521 -10.981 1.00 0.76 C ATOM 114 CE LYS A 7 -5.430 1.647 -11.809 1.00 1.18 C ATOM 115 NZ LYS A 7 -5.485 0.812 -13.041 1.00 1.91 N ATOM 0 H LYS A 7 -6.855 -2.294 -9.818 1.00 0.36 H new ATOM 0 HA LYS A 7 -7.300 -0.760 -7.326 1.00 0.36 H new ATOM 0 HB2 LYS A 7 -8.465 -0.149 -10.050 1.00 0.42 H new ATOM 0 HB3 LYS A 7 -8.294 0.921 -8.673 1.00 0.42 H new ATOM 0 HG2 LYS A 7 -5.950 1.164 -9.000 1.00 0.51 H new ATOM 0 HG3 LYS A 7 -5.863 -0.230 -10.060 1.00 0.51 H new ATOM 0 HD2 LYS A 7 -7.501 1.121 -11.601 1.00 0.76 H new ATOM 0 HD3 LYS A 7 -7.015 2.509 -10.646 1.00 0.76 H new ATOM 0 HE2 LYS A 7 -5.279 2.691 -12.084 1.00 1.18 H new ATOM 0 HE3 LYS A 7 -4.572 1.349 -11.206 1.00 1.18 H new ATOM 0 HZ1 LYS A 7 -4.601 0.926 -13.578 1.00 1.91 H new ATOM 0 HZ2 LYS A 7 -5.604 -0.187 -12.778 1.00 1.91 H new ATOM 0 HZ3 LYS A 7 -6.288 1.113 -13.629 1.00 1.91 H new ATOM 129 N PRO A 8 -9.330 -2.203 -6.873 1.00 0.35 N ATOM 130 CA PRO A 8 -10.581 -2.903 -6.580 1.00 0.39 C ATOM 131 C PRO A 8 -11.806 -2.146 -7.075 1.00 0.51 C ATOM 132 O PRO A 8 -11.906 -0.929 -6.923 1.00 0.72 O ATOM 133 CB PRO A 8 -10.597 -2.981 -5.054 1.00 0.44 C ATOM 134 CG PRO A 8 -9.164 -2.949 -4.654 1.00 0.60 C ATOM 135 CD PRO A 8 -8.446 -2.133 -5.695 1.00 0.33 C ATOM 0 HA PRO A 8 -10.623 -3.873 -7.076 1.00 0.39 H new ATOM 0 HB2 PRO A 8 -11.147 -2.145 -4.621 1.00 0.44 H new ATOM 0 HB3 PRO A 8 -11.083 -3.894 -4.710 1.00 0.44 H new ATOM 0 HG2 PRO A 8 -9.047 -2.505 -3.665 1.00 0.60 H new ATOM 0 HG3 PRO A 8 -8.754 -3.957 -4.601 1.00 0.60 H new ATOM 0 HD2 PRO A 8 -8.300 -1.104 -5.366 1.00 0.33 H new ATOM 0 HD3 PRO A 8 -7.459 -2.541 -5.912 1.00 0.33 H new ATOM 143 N THR A 9 -12.732 -2.888 -7.665 1.00 0.48 N ATOM 144 CA THR A 9 -13.970 -2.308 -8.181 1.00 0.63 C ATOM 145 C THR A 9 -15.049 -2.292 -7.102 1.00 0.87 C ATOM 146 O THR A 9 -15.020 -3.098 -6.172 1.00 1.46 O ATOM 147 CB THR A 9 -14.467 -3.090 -9.404 1.00 0.64 C ATOM 148 OG1 THR A 9 -15.849 -2.864 -9.614 1.00 1.47 O ATOM 149 CG2 THR A 9 -14.263 -4.586 -9.296 1.00 1.31 C ATOM 0 H THR A 9 -12.652 -3.896 -7.800 1.00 0.48 H new ATOM 0 HA THR A 9 -13.760 -1.282 -8.482 1.00 0.63 H new ATOM 0 HB THR A 9 -13.869 -2.721 -10.237 1.00 0.64 H new ATOM 0 HG1 THR A 9 -16.148 -3.369 -10.399 1.00 1.47 H new ATOM 0 HG21 THR A 9 -14.639 -5.070 -10.197 1.00 1.31 H new ATOM 0 HG22 THR A 9 -13.200 -4.801 -9.184 1.00 1.31 H new ATOM 0 HG23 THR A 9 -14.803 -4.965 -8.428 1.00 1.31 H new ATOM 157 N PRO A 10 -16.021 -1.369 -7.211 1.00 0.75 N ATOM 158 CA PRO A 10 -17.118 -1.249 -6.254 1.00 1.04 C ATOM 159 C PRO A 10 -17.656 -2.607 -5.815 1.00 0.88 C ATOM 160 O PRO A 10 -18.149 -2.758 -4.697 1.00 1.00 O ATOM 161 CB PRO A 10 -18.195 -0.466 -7.027 1.00 1.48 C ATOM 162 CG PRO A 10 -17.632 -0.226 -8.397 1.00 1.30 C ATOM 163 CD PRO A 10 -16.144 -0.374 -8.277 1.00 0.69 C ATOM 0 HA PRO A 10 -16.799 -0.758 -5.334 1.00 1.04 H new ATOM 0 HB2 PRO A 10 -19.125 -1.032 -7.081 1.00 1.48 H new ATOM 0 HB3 PRO A 10 -18.424 0.476 -6.529 1.00 1.48 H new ATOM 0 HG2 PRO A 10 -18.037 -0.941 -9.114 1.00 1.30 H new ATOM 0 HG3 PRO A 10 -17.895 0.769 -8.756 1.00 1.30 H new ATOM 0 HD2 PRO A 10 -15.692 -0.716 -9.208 1.00 0.69 H new ATOM 0 HD3 PRO A 10 -15.660 0.567 -8.014 1.00 0.69 H new ATOM 171 N GLU A 11 -17.554 -3.596 -6.698 1.00 0.71 N ATOM 172 CA GLU A 11 -18.029 -4.941 -6.394 1.00 0.78 C ATOM 173 C GLU A 11 -17.158 -5.601 -5.331 1.00 0.67 C ATOM 174 O GLU A 11 -17.665 -6.162 -4.360 1.00 0.75 O ATOM 175 CB GLU A 11 -18.042 -5.799 -7.663 1.00 0.84 C ATOM 176 CG GLU A 11 -19.412 -6.363 -8.001 1.00 1.27 C ATOM 177 CD GLU A 11 -19.457 -7.002 -9.375 1.00 2.11 C ATOM 178 OE1 GLU A 11 -18.467 -7.662 -9.755 1.00 2.59 O ATOM 179 OE2 GLU A 11 -20.481 -6.841 -10.072 1.00 2.71 O ATOM 0 H GLU A 11 -17.148 -3.491 -7.628 1.00 0.71 H new ATOM 0 HA GLU A 11 -19.044 -4.860 -6.006 1.00 0.78 H new ATOM 0 HB2 GLU A 11 -17.688 -5.199 -8.501 1.00 0.84 H new ATOM 0 HB3 GLU A 11 -17.339 -6.623 -7.542 1.00 0.84 H new ATOM 0 HG2 GLU A 11 -19.691 -7.103 -7.251 1.00 1.27 H new ATOM 0 HG3 GLU A 11 -20.152 -5.564 -7.952 1.00 1.27 H new ATOM 186 N LYS A 12 -15.844 -5.529 -5.521 1.00 0.56 N ATOM 187 CA LYS A 12 -14.902 -6.117 -4.575 1.00 0.53 C ATOM 188 C LYS A 12 -14.815 -5.280 -3.305 1.00 0.48 C ATOM 189 O LYS A 12 -14.700 -5.814 -2.202 1.00 0.50 O ATOM 190 CB LYS A 12 -13.516 -6.235 -5.216 1.00 0.53 C ATOM 191 CG LYS A 12 -13.126 -7.661 -5.567 1.00 0.86 C ATOM 192 CD LYS A 12 -12.917 -7.830 -7.064 1.00 0.66 C ATOM 193 CE LYS A 12 -11.627 -7.172 -7.524 1.00 0.83 C ATOM 194 NZ LYS A 12 -10.799 -8.092 -8.353 1.00 1.47 N ATOM 0 H LYS A 12 -15.408 -5.070 -6.321 1.00 0.56 H new ATOM 0 HA LYS A 12 -15.261 -7.111 -4.310 1.00 0.53 H new ATOM 0 HB2 LYS A 12 -13.491 -5.627 -6.121 1.00 0.53 H new ATOM 0 HB3 LYS A 12 -12.773 -5.822 -4.534 1.00 0.53 H new ATOM 0 HG2 LYS A 12 -12.211 -7.930 -5.038 1.00 0.86 H new ATOM 0 HG3 LYS A 12 -13.903 -8.346 -5.228 1.00 0.86 H new ATOM 0 HD2 LYS A 12 -12.894 -8.891 -7.312 1.00 0.66 H new ATOM 0 HD3 LYS A 12 -13.760 -7.396 -7.601 1.00 0.66 H new ATOM 0 HE2 LYS A 12 -11.861 -6.277 -8.100 1.00 0.83 H new ATOM 0 HE3 LYS A 12 -11.053 -6.851 -6.655 1.00 0.83 H new ATOM 0 HZ1 LYS A 12 -9.928 -7.606 -8.647 1.00 1.47 H new ATOM 0 HZ2 LYS A 12 -10.554 -8.935 -7.796 1.00 1.47 H new ATOM 0 HZ3 LYS A 12 -11.337 -8.378 -9.196 1.00 1.47 H new ATOM 208 N LEU A 13 -14.872 -3.963 -3.469 1.00 0.48 N ATOM 209 CA LEU A 13 -14.795 -3.044 -2.340 1.00 0.48 C ATOM 210 C LEU A 13 -15.972 -3.239 -1.391 1.00 0.51 C ATOM 211 O LEU A 13 -15.856 -3.004 -0.189 1.00 0.50 O ATOM 212 CB LEU A 13 -14.760 -1.597 -2.835 1.00 0.60 C ATOM 213 CG LEU A 13 -13.566 -1.247 -3.727 1.00 0.61 C ATOM 214 CD1 LEU A 13 -13.920 -0.105 -4.668 1.00 0.93 C ATOM 215 CD2 LEU A 13 -12.355 -0.887 -2.879 1.00 0.71 C ATOM 0 H LEU A 13 -14.972 -3.507 -4.376 1.00 0.48 H new ATOM 0 HA LEU A 13 -13.876 -3.259 -1.795 1.00 0.48 H new ATOM 0 HB2 LEU A 13 -15.678 -1.395 -3.387 1.00 0.60 H new ATOM 0 HB3 LEU A 13 -14.755 -0.933 -1.971 1.00 0.60 H new ATOM 0 HG LEU A 13 -13.316 -2.121 -4.328 1.00 0.61 H new ATOM 0 HD11 LEU A 13 -13.060 0.130 -5.294 1.00 0.93 H new ATOM 0 HD12 LEU A 13 -14.758 -0.400 -5.299 1.00 0.93 H new ATOM 0 HD13 LEU A 13 -14.196 0.774 -4.086 1.00 0.93 H new ATOM 0 HD21 LEU A 13 -11.516 -0.641 -3.529 1.00 0.71 H new ATOM 0 HD22 LEU A 13 -12.592 -0.028 -2.252 1.00 0.71 H new ATOM 0 HD23 LEU A 13 -12.088 -1.734 -2.247 1.00 0.71 H new ATOM 227 N LYS A 14 -17.109 -3.654 -1.939 1.00 0.61 N ATOM 228 CA LYS A 14 -18.311 -3.858 -1.137 1.00 0.72 C ATOM 229 C LYS A 14 -18.033 -4.781 0.048 1.00 0.73 C ATOM 230 O LYS A 14 -18.408 -4.477 1.181 1.00 0.79 O ATOM 231 CB LYS A 14 -19.431 -4.443 -2.000 1.00 0.82 C ATOM 232 CG LYS A 14 -20.700 -3.607 -1.996 1.00 0.86 C ATOM 233 CD LYS A 14 -21.769 -4.220 -1.107 1.00 1.29 C ATOM 234 CE LYS A 14 -23.112 -4.287 -1.815 1.00 1.57 C ATOM 235 NZ LYS A 14 -23.810 -5.578 -1.561 1.00 2.01 N ATOM 0 H LYS A 14 -17.224 -3.855 -2.932 1.00 0.61 H new ATOM 0 HA LYS A 14 -18.624 -2.888 -0.750 1.00 0.72 H new ATOM 0 HB2 LYS A 14 -19.074 -4.543 -3.025 1.00 0.82 H new ATOM 0 HB3 LYS A 14 -19.666 -5.447 -1.645 1.00 0.82 H new ATOM 0 HG2 LYS A 14 -20.472 -2.599 -1.650 1.00 0.86 H new ATOM 0 HG3 LYS A 14 -21.080 -3.516 -3.014 1.00 0.86 H new ATOM 0 HD2 LYS A 14 -21.464 -5.223 -0.808 1.00 1.29 H new ATOM 0 HD3 LYS A 14 -21.866 -3.631 -0.195 1.00 1.29 H new ATOM 0 HE2 LYS A 14 -23.741 -3.462 -1.480 1.00 1.57 H new ATOM 0 HE3 LYS A 14 -22.964 -4.159 -2.887 1.00 1.57 H new ATOM 0 HZ1 LYS A 14 -24.722 -5.584 -2.061 1.00 2.01 H new ATOM 0 HZ2 LYS A 14 -23.222 -6.364 -1.904 1.00 2.01 H new ATOM 0 HZ3 LYS A 14 -23.975 -5.689 -0.540 1.00 2.01 H new ATOM 249 N GLU A 15 -17.397 -5.917 -0.222 1.00 0.72 N ATOM 250 CA GLU A 15 -17.062 -6.872 0.830 1.00 0.79 C ATOM 251 C GLU A 15 -15.806 -6.432 1.575 1.00 0.73 C ATOM 252 O GLU A 15 -15.613 -6.759 2.745 1.00 0.77 O ATOM 253 CB GLU A 15 -16.855 -8.266 0.234 1.00 0.85 C ATOM 254 CG GLU A 15 -17.980 -8.707 -0.687 1.00 1.40 C ATOM 255 CD GLU A 15 -18.930 -9.685 -0.024 1.00 1.73 C ATOM 256 OE1 GLU A 15 -18.880 -9.812 1.217 1.00 1.86 O ATOM 257 OE2 GLU A 15 -19.725 -10.323 -0.746 1.00 2.35 O ATOM 0 H GLU A 15 -17.104 -6.199 -1.157 1.00 0.72 H new ATOM 0 HA GLU A 15 -17.891 -6.908 1.537 1.00 0.79 H new ATOM 0 HB2 GLU A 15 -15.917 -8.279 -0.320 1.00 0.85 H new ATOM 0 HB3 GLU A 15 -16.756 -8.988 1.045 1.00 0.85 H new ATOM 0 HG2 GLU A 15 -18.539 -7.831 -1.017 1.00 1.40 H new ATOM 0 HG3 GLU A 15 -17.555 -9.168 -1.579 1.00 1.40 H new ATOM 264 N LEU A 16 -14.957 -5.688 0.876 1.00 0.68 N ATOM 265 CA LEU A 16 -13.703 -5.202 1.436 1.00 0.64 C ATOM 266 C LEU A 16 -13.842 -3.789 1.995 1.00 0.55 C ATOM 267 O LEU A 16 -12.839 -3.102 2.185 1.00 0.51 O ATOM 268 CB LEU A 16 -12.615 -5.228 0.368 1.00 0.68 C ATOM 269 CG LEU A 16 -11.798 -6.515 0.314 1.00 0.99 C ATOM 270 CD1 LEU A 16 -12.669 -7.685 -0.121 1.00 1.54 C ATOM 271 CD2 LEU A 16 -10.621 -6.345 -0.626 1.00 1.21 C ATOM 0 H LEU A 16 -15.118 -5.406 -0.091 1.00 0.68 H new ATOM 0 HA LEU A 16 -13.430 -5.862 2.260 1.00 0.64 H new ATOM 0 HB2 LEU A 16 -13.078 -5.068 -0.606 1.00 0.68 H new ATOM 0 HB3 LEU A 16 -11.937 -4.392 0.540 1.00 0.68 H new ATOM 0 HG LEU A 16 -11.418 -6.730 1.313 1.00 0.99 H new ATOM 0 HD11 LEU A 16 -12.068 -8.594 -0.153 1.00 1.54 H new ATOM 0 HD12 LEU A 16 -13.485 -7.815 0.590 1.00 1.54 H new ATOM 0 HD13 LEU A 16 -13.078 -7.485 -1.111 1.00 1.54 H new ATOM 0 HD21 LEU A 16 -10.044 -7.269 -0.658 1.00 1.21 H new ATOM 0 HD22 LEU A 16 -10.985 -6.110 -1.626 1.00 1.21 H new ATOM 0 HD23 LEU A 16 -9.986 -5.533 -0.271 1.00 1.21 H new ATOM 283 N SER A 17 -15.092 -3.344 2.191 1.00 0.55 N ATOM 284 CA SER A 17 -15.400 -1.990 2.678 1.00 0.51 C ATOM 285 C SER A 17 -14.291 -1.409 3.557 1.00 0.44 C ATOM 286 O SER A 17 -14.311 -1.550 4.777 1.00 0.47 O ATOM 287 CB SER A 17 -16.709 -2.016 3.469 1.00 0.57 C ATOM 288 OG SER A 17 -17.830 -2.050 2.603 1.00 0.72 O ATOM 0 H SER A 17 -15.920 -3.914 2.016 1.00 0.55 H new ATOM 0 HA SER A 17 -15.490 -1.348 1.802 1.00 0.51 H new ATOM 0 HB2 SER A 17 -16.725 -2.888 4.123 1.00 0.57 H new ATOM 0 HB3 SER A 17 -16.767 -1.136 4.110 1.00 0.57 H new ATOM 0 HG SER A 17 -17.898 -2.936 2.190 1.00 0.72 H new ATOM 294 N VAL A 18 -13.331 -0.748 2.919 1.00 0.41 N ATOM 295 CA VAL A 18 -12.209 -0.153 3.632 1.00 0.39 C ATOM 296 C VAL A 18 -12.684 0.837 4.693 1.00 0.41 C ATOM 297 O VAL A 18 -11.956 1.152 5.634 1.00 0.63 O ATOM 298 CB VAL A 18 -11.238 0.554 2.666 1.00 0.45 C ATOM 299 CG1 VAL A 18 -10.773 -0.404 1.579 1.00 0.52 C ATOM 300 CG2 VAL A 18 -11.888 1.789 2.055 1.00 1.10 C ATOM 0 H VAL A 18 -13.308 -0.611 1.908 1.00 0.41 H new ATOM 0 HA VAL A 18 -11.681 -0.970 4.125 1.00 0.39 H new ATOM 0 HB VAL A 18 -10.365 0.877 3.234 1.00 0.45 H new ATOM 0 HG11 VAL A 18 -10.088 0.113 0.907 1.00 0.52 H new ATOM 0 HG12 VAL A 18 -10.262 -1.252 2.035 1.00 0.52 H new ATOM 0 HG13 VAL A 18 -11.635 -0.760 1.015 1.00 0.52 H new ATOM 0 HG21 VAL A 18 -11.185 2.272 1.377 1.00 1.10 H new ATOM 0 HG22 VAL A 18 -12.781 1.495 1.503 1.00 1.10 H new ATOM 0 HG23 VAL A 18 -12.164 2.485 2.847 1.00 1.10 H new ATOM 310 N GLU A 19 -13.914 1.313 4.540 1.00 0.44 N ATOM 311 CA GLU A 19 -14.501 2.252 5.485 1.00 0.47 C ATOM 312 C GLU A 19 -14.342 1.761 6.919 1.00 0.44 C ATOM 313 O GLU A 19 -14.338 2.554 7.861 1.00 0.53 O ATOM 314 CB GLU A 19 -15.984 2.435 5.172 1.00 0.51 C ATOM 315 CG GLU A 19 -16.719 1.118 4.991 1.00 0.50 C ATOM 316 CD GLU A 19 -17.866 0.948 5.968 1.00 0.81 C ATOM 317 OE1 GLU A 19 -17.598 0.804 7.179 1.00 1.39 O ATOM 318 OE2 GLU A 19 -19.033 0.962 5.521 1.00 1.36 O ATOM 0 H GLU A 19 -14.527 1.061 3.764 1.00 0.44 H new ATOM 0 HA GLU A 19 -13.980 3.204 5.387 1.00 0.47 H new ATOM 0 HB2 GLU A 19 -16.453 2.999 5.978 1.00 0.51 H new ATOM 0 HB3 GLU A 19 -16.088 3.030 4.265 1.00 0.51 H new ATOM 0 HG2 GLU A 19 -17.103 1.058 3.973 1.00 0.50 H new ATOM 0 HG3 GLU A 19 -16.016 0.294 5.116 1.00 0.50 H new ATOM 325 N LYS A 20 -14.245 0.446 7.080 1.00 0.38 N ATOM 326 CA LYS A 20 -14.090 -0.152 8.404 1.00 0.38 C ATOM 327 C LYS A 20 -12.614 -0.246 8.788 1.00 0.34 C ATOM 328 O LYS A 20 -12.280 -0.395 9.963 1.00 0.39 O ATOM 329 CB LYS A 20 -14.740 -1.548 8.487 1.00 0.42 C ATOM 330 CG LYS A 20 -15.477 -2.000 7.231 1.00 0.51 C ATOM 331 CD LYS A 20 -16.670 -2.878 7.563 1.00 0.54 C ATOM 332 CE LYS A 20 -17.917 -2.048 7.821 1.00 1.69 C ATOM 333 NZ LYS A 20 -18.994 -2.846 8.469 1.00 2.00 N ATOM 0 H LYS A 20 -14.271 -0.226 6.313 1.00 0.38 H new ATOM 0 HA LYS A 20 -14.604 0.502 9.109 1.00 0.38 H new ATOM 0 HB2 LYS A 20 -13.964 -2.279 8.716 1.00 0.42 H new ATOM 0 HB3 LYS A 20 -15.441 -1.555 9.322 1.00 0.42 H new ATOM 0 HG2 LYS A 20 -15.813 -1.126 6.672 1.00 0.51 H new ATOM 0 HG3 LYS A 20 -14.791 -2.548 6.584 1.00 0.51 H new ATOM 0 HD2 LYS A 20 -16.855 -3.569 6.740 1.00 0.54 H new ATOM 0 HD3 LYS A 20 -16.445 -3.482 8.442 1.00 0.54 H new ATOM 0 HE2 LYS A 20 -17.663 -1.199 8.456 1.00 1.69 H new ATOM 0 HE3 LYS A 20 -18.284 -1.642 6.878 1.00 1.69 H new ATOM 0 HZ1 LYS A 20 -19.826 -2.242 8.627 1.00 2.00 H new ATOM 0 HZ2 LYS A 20 -19.256 -3.641 7.852 1.00 2.00 H new ATOM 0 HZ3 LYS A 20 -18.654 -3.212 9.381 1.00 2.00 H new ATOM 347 N TRP A 21 -11.733 -0.149 7.793 1.00 0.31 N ATOM 348 CA TRP A 21 -10.298 -0.221 8.037 1.00 0.32 C ATOM 349 C TRP A 21 -9.779 1.123 8.541 1.00 0.31 C ATOM 350 O TRP A 21 -10.225 2.175 8.082 1.00 0.39 O ATOM 351 CB TRP A 21 -9.548 -0.599 6.752 1.00 0.35 C ATOM 352 CG TRP A 21 -10.185 -1.689 5.931 1.00 0.33 C ATOM 353 CD1 TRP A 21 -11.334 -2.387 6.203 1.00 0.34 C ATOM 354 CD2 TRP A 21 -9.701 -2.197 4.679 1.00 0.35 C ATOM 355 NE1 TRP A 21 -11.586 -3.289 5.197 1.00 0.36 N ATOM 356 CE2 TRP A 21 -10.603 -3.189 4.250 1.00 0.37 C ATOM 357 CE3 TRP A 21 -8.602 -1.893 3.869 1.00 0.39 C ATOM 358 CZ2 TRP A 21 -10.430 -3.890 3.059 1.00 0.43 C ATOM 359 CZ3 TRP A 21 -8.428 -2.592 2.690 1.00 0.44 C ATOM 360 CH2 TRP A 21 -9.340 -3.579 2.293 1.00 0.46 C ATOM 0 H TRP A 21 -11.989 -0.021 6.814 1.00 0.31 H new ATOM 0 HA TRP A 21 -10.123 -0.987 8.792 1.00 0.32 H new ATOM 0 HB2 TRP A 21 -9.453 0.292 6.131 1.00 0.35 H new ATOM 0 HB3 TRP A 21 -8.538 -0.911 7.019 1.00 0.35 H new ATOM 0 HD1 TRP A 21 -11.950 -2.248 7.079 1.00 0.34 H new ATOM 0 HE1 TRP A 21 -12.379 -3.930 5.162 1.00 0.36 H new ATOM 0 HE3 TRP A 21 -7.901 -1.125 4.160 1.00 0.39 H new ATOM 0 HZ2 TRP A 21 -11.131 -4.652 2.751 1.00 0.43 H new ATOM 0 HZ3 TRP A 21 -7.575 -2.374 2.064 1.00 0.44 H new ATOM 0 HH2 TRP A 21 -9.179 -4.105 1.363 1.00 0.46 H new ATOM 371 N PRO A 22 -8.819 1.117 9.482 1.00 0.34 N ATOM 372 CA PRO A 22 -8.237 2.353 10.006 1.00 0.39 C ATOM 373 C PRO A 22 -7.710 3.236 8.883 1.00 0.34 C ATOM 374 O PRO A 22 -7.381 2.747 7.803 1.00 0.48 O ATOM 375 CB PRO A 22 -7.085 1.885 10.904 1.00 0.51 C ATOM 376 CG PRO A 22 -6.889 0.440 10.594 1.00 0.42 C ATOM 377 CD PRO A 22 -8.208 -0.075 10.081 1.00 0.45 C ATOM 0 HA PRO A 22 -8.973 2.952 10.543 1.00 0.39 H new ATOM 0 HB2 PRO A 22 -6.177 2.454 10.704 1.00 0.51 H new ATOM 0 HB3 PRO A 22 -7.327 2.030 11.957 1.00 0.51 H new ATOM 0 HG2 PRO A 22 -6.105 0.307 9.848 1.00 0.42 H new ATOM 0 HG3 PRO A 22 -6.579 -0.108 11.484 1.00 0.42 H new ATOM 0 HD2 PRO A 22 -8.073 -0.870 9.348 1.00 0.45 H new ATOM 0 HD3 PRO A 22 -8.822 -0.482 10.884 1.00 0.45 H new ATOM 385 N ILE A 23 -7.642 4.536 9.134 1.00 0.38 N ATOM 386 CA ILE A 23 -7.168 5.472 8.126 1.00 0.36 C ATOM 387 C ILE A 23 -5.748 5.936 8.423 1.00 0.31 C ATOM 388 O ILE A 23 -5.342 6.030 9.580 1.00 0.32 O ATOM 389 CB ILE A 23 -8.090 6.702 8.015 1.00 0.47 C ATOM 390 CG1 ILE A 23 -9.548 6.262 7.874 1.00 1.15 C ATOM 391 CG2 ILE A 23 -7.675 7.569 6.837 1.00 0.97 C ATOM 392 CD1 ILE A 23 -9.815 5.436 6.634 1.00 1.60 C ATOM 0 H ILE A 23 -7.907 4.964 10.021 1.00 0.38 H new ATOM 0 HA ILE A 23 -7.178 4.937 7.176 1.00 0.36 H new ATOM 0 HB ILE A 23 -7.996 7.293 8.926 1.00 0.47 H new ATOM 0 HG12 ILE A 23 -9.831 5.683 8.753 1.00 1.15 H new ATOM 0 HG13 ILE A 23 -10.185 7.146 7.856 1.00 1.15 H new ATOM 0 HG21 ILE A 23 -8.335 8.434 6.771 1.00 0.97 H new ATOM 0 HG22 ILE A 23 -6.648 7.906 6.977 1.00 0.97 H new ATOM 0 HG23 ILE A 23 -7.744 6.989 5.917 1.00 0.97 H new ATOM 0 HD11 ILE A 23 -10.869 5.160 6.601 1.00 1.60 H new ATOM 0 HD12 ILE A 23 -9.564 6.019 5.748 1.00 1.60 H new ATOM 0 HD13 ILE A 23 -9.204 4.534 6.660 1.00 1.60 H new ATOM 404 N TRP A 24 -4.996 6.217 7.364 1.00 0.31 N ATOM 405 CA TRP A 24 -3.614 6.655 7.502 1.00 0.31 C ATOM 406 C TRP A 24 -3.395 8.010 6.838 1.00 0.31 C ATOM 407 O TRP A 24 -3.932 8.281 5.764 1.00 0.44 O ATOM 408 CB TRP A 24 -2.674 5.620 6.878 1.00 0.38 C ATOM 409 CG TRP A 24 -1.336 5.544 7.545 1.00 0.38 C ATOM 410 CD1 TRP A 24 -1.075 5.667 8.880 1.00 0.47 C ATOM 411 CD2 TRP A 24 -0.072 5.323 6.907 1.00 0.44 C ATOM 412 NE1 TRP A 24 0.274 5.537 9.110 1.00 0.55 N ATOM 413 CE2 TRP A 24 0.910 5.325 7.915 1.00 0.51 C ATOM 414 CE3 TRP A 24 0.323 5.124 5.582 1.00 0.55 C ATOM 415 CZ2 TRP A 24 2.262 5.136 7.638 1.00 0.61 C ATOM 416 CZ3 TRP A 24 1.665 4.936 5.308 1.00 0.66 C ATOM 417 CH2 TRP A 24 2.621 4.944 6.331 1.00 0.66 C ATOM 0 H TRP A 24 -5.322 6.149 6.400 1.00 0.31 H new ATOM 0 HA TRP A 24 -3.397 6.755 8.565 1.00 0.31 H new ATOM 0 HB2 TRP A 24 -3.148 4.639 6.921 1.00 0.38 H new ATOM 0 HB3 TRP A 24 -2.532 5.860 5.824 1.00 0.38 H new ATOM 0 HD1 TRP A 24 -1.819 5.841 9.643 1.00 0.47 H new ATOM 0 HE1 TRP A 24 0.728 5.590 10.022 1.00 0.55 H new ATOM 0 HE3 TRP A 24 -0.407 5.117 4.786 1.00 0.55 H new ATOM 0 HZ2 TRP A 24 3.000 5.141 8.426 1.00 0.61 H new ATOM 0 HZ3 TRP A 24 1.981 4.780 4.287 1.00 0.66 H new ATOM 0 HH2 TRP A 24 3.662 4.796 6.084 1.00 0.66 H new ATOM 428 N GLU A 25 -2.598 8.857 7.483 1.00 0.34 N ATOM 429 CA GLU A 25 -2.270 10.171 6.941 1.00 0.36 C ATOM 430 C GLU A 25 -0.783 10.238 6.618 1.00 0.37 C ATOM 431 O GLU A 25 0.050 9.834 7.429 1.00 0.42 O ATOM 432 CB GLU A 25 -2.642 11.271 7.937 1.00 0.39 C ATOM 433 CG GLU A 25 -4.127 11.596 7.959 1.00 0.98 C ATOM 434 CD GLU A 25 -4.694 11.647 9.365 1.00 1.52 C ATOM 435 OE1 GLU A 25 -4.615 10.623 10.075 1.00 2.05 O ATOM 436 OE2 GLU A 25 -5.215 12.713 9.755 1.00 1.91 O ATOM 0 H GLU A 25 -2.166 8.655 8.385 1.00 0.34 H new ATOM 0 HA GLU A 25 -2.843 10.326 6.027 1.00 0.36 H new ATOM 0 HB2 GLU A 25 -2.331 10.965 8.936 1.00 0.39 H new ATOM 0 HB3 GLU A 25 -2.084 12.175 7.692 1.00 0.39 H new ATOM 0 HG2 GLU A 25 -4.292 12.556 7.470 1.00 0.98 H new ATOM 0 HG3 GLU A 25 -4.667 10.847 7.381 1.00 0.98 H new ATOM 443 N LYS A 26 -0.446 10.720 5.426 1.00 0.39 N ATOM 444 CA LYS A 26 0.950 10.769 5.013 1.00 0.44 C ATOM 445 C LYS A 26 1.264 11.974 4.137 1.00 0.40 C ATOM 446 O LYS A 26 0.569 12.256 3.161 1.00 0.44 O ATOM 447 CB LYS A 26 1.312 9.492 4.261 1.00 0.51 C ATOM 448 CG LYS A 26 2.730 9.017 4.514 1.00 0.58 C ATOM 449 CD LYS A 26 3.035 7.757 3.727 1.00 1.19 C ATOM 450 CE LYS A 26 4.525 7.473 3.693 1.00 1.62 C ATOM 451 NZ LYS A 26 4.848 6.274 2.871 1.00 2.39 N ATOM 0 H LYS A 26 -1.110 11.077 4.739 1.00 0.39 H new ATOM 0 HA LYS A 26 1.546 10.861 5.921 1.00 0.44 H new ATOM 0 HB2 LYS A 26 0.617 8.703 4.548 1.00 0.51 H new ATOM 0 HB3 LYS A 26 1.180 9.660 3.192 1.00 0.51 H new ATOM 0 HG2 LYS A 26 3.434 9.802 4.237 1.00 0.58 H new ATOM 0 HG3 LYS A 26 2.868 8.827 5.578 1.00 0.58 H new ATOM 0 HD2 LYS A 26 2.512 6.911 4.174 1.00 1.19 H new ATOM 0 HD3 LYS A 26 2.660 7.862 2.709 1.00 1.19 H new ATOM 0 HE2 LYS A 26 5.050 8.340 3.291 1.00 1.62 H new ATOM 0 HE3 LYS A 26 4.888 7.324 4.710 1.00 1.62 H new ATOM 0 HZ1 LYS A 26 5.779 6.399 2.425 1.00 2.39 H new ATOM 0 HZ2 LYS A 26 4.866 5.431 3.479 1.00 2.39 H new ATOM 0 HZ3 LYS A 26 4.124 6.153 2.134 1.00 2.39 H new ATOM 465 N GLU A 27 2.343 12.658 4.490 1.00 0.49 N ATOM 466 CA GLU A 27 2.838 13.794 3.724 1.00 0.49 C ATOM 467 C GLU A 27 3.920 13.329 2.754 1.00 0.44 C ATOM 468 O GLU A 27 4.421 12.219 2.896 1.00 0.77 O ATOM 469 CB GLU A 27 3.390 14.875 4.655 1.00 0.72 C ATOM 470 CG GLU A 27 4.333 14.336 5.720 1.00 1.25 C ATOM 471 CD GLU A 27 3.749 14.430 7.117 1.00 1.93 C ATOM 472 OE1 GLU A 27 3.713 15.548 7.670 1.00 2.20 O ATOM 473 OE2 GLU A 27 3.330 13.384 7.657 1.00 2.64 O ATOM 0 H GLU A 27 2.901 12.441 5.316 1.00 0.49 H new ATOM 0 HA GLU A 27 2.010 14.222 3.159 1.00 0.49 H new ATOM 0 HB2 GLU A 27 3.916 15.622 4.060 1.00 0.72 H new ATOM 0 HB3 GLU A 27 2.558 15.384 5.142 1.00 0.72 H new ATOM 0 HG2 GLU A 27 4.569 13.295 5.498 1.00 1.25 H new ATOM 0 HG3 GLU A 27 5.271 14.890 5.684 1.00 1.25 H new ATOM 480 N VAL A 28 4.193 14.135 1.720 1.00 0.34 N ATOM 481 CA VAL A 28 5.203 13.809 0.693 1.00 0.26 C ATOM 482 C VAL A 28 6.602 13.552 1.283 1.00 0.28 C ATOM 483 O VAL A 28 7.548 14.282 0.986 1.00 0.43 O ATOM 484 CB VAL A 28 5.321 14.957 -0.327 1.00 0.29 C ATOM 485 CG1 VAL A 28 6.300 14.595 -1.433 1.00 1.00 C ATOM 486 CG2 VAL A 28 3.956 15.307 -0.898 1.00 0.37 C ATOM 0 H VAL A 28 3.725 15.028 1.568 1.00 0.34 H new ATOM 0 HA VAL A 28 4.857 12.892 0.215 1.00 0.26 H new ATOM 0 HB VAL A 28 5.707 15.837 0.188 1.00 0.29 H new ATOM 0 HG11 VAL A 28 6.368 15.420 -2.143 1.00 1.00 H new ATOM 0 HG12 VAL A 28 7.283 14.405 -1.001 1.00 1.00 H new ATOM 0 HG13 VAL A 28 5.952 13.700 -1.949 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.060 16.120 -1.617 1.00 0.37 H new ATOM 0 HG22 VAL A 28 3.535 14.434 -1.396 1.00 0.37 H new ATOM 0 HG23 VAL A 28 3.293 15.619 -0.091 1.00 0.37 H new ATOM 496 N SER A 29 6.695 12.604 2.208 1.00 0.29 N ATOM 497 CA SER A 29 7.961 12.256 2.849 1.00 0.40 C ATOM 498 C SER A 29 8.617 11.035 2.195 1.00 0.35 C ATOM 499 O SER A 29 8.322 10.697 1.048 1.00 0.35 O ATOM 500 CB SER A 29 7.728 12.012 4.343 1.00 0.56 C ATOM 501 OG SER A 29 8.611 12.793 5.131 1.00 1.09 O ATOM 0 H SER A 29 5.899 12.056 2.535 1.00 0.29 H new ATOM 0 HA SER A 29 8.649 13.092 2.721 1.00 0.40 H new ATOM 0 HB2 SER A 29 6.696 12.255 4.598 1.00 0.56 H new ATOM 0 HB3 SER A 29 7.872 10.955 4.569 1.00 0.56 H new ATOM 0 HG SER A 29 8.441 12.621 6.081 1.00 1.09 H new ATOM 507 N GLU A 30 9.478 10.354 2.959 1.00 0.42 N ATOM 508 CA GLU A 30 10.119 9.123 2.518 1.00 0.41 C ATOM 509 C GLU A 30 10.214 8.168 3.703 1.00 0.50 C ATOM 510 O GLU A 30 10.716 8.535 4.766 1.00 0.70 O ATOM 511 CB GLU A 30 11.511 9.409 1.953 1.00 0.61 C ATOM 512 CG GLU A 30 11.670 9.004 0.497 1.00 0.76 C ATOM 513 CD GLU A 30 12.279 10.103 -0.351 1.00 1.14 C ATOM 514 OE1 GLU A 30 13.484 10.385 -0.181 1.00 1.70 O ATOM 515 OE2 GLU A 30 11.552 10.681 -1.186 1.00 1.60 O ATOM 0 H GLU A 30 9.746 10.645 3.899 1.00 0.42 H new ATOM 0 HA GLU A 30 9.525 8.670 1.725 1.00 0.41 H new ATOM 0 HB2 GLU A 30 11.722 10.474 2.051 1.00 0.61 H new ATOM 0 HB3 GLU A 30 12.253 8.881 2.552 1.00 0.61 H new ATOM 0 HG2 GLU A 30 12.297 8.115 0.438 1.00 0.76 H new ATOM 0 HG3 GLU A 30 10.695 8.734 0.090 1.00 0.76 H new ATOM 522 N PHE A 31 9.690 6.962 3.535 1.00 0.46 N ATOM 523 CA PHE A 31 9.656 5.992 4.622 1.00 0.63 C ATOM 524 C PHE A 31 10.303 4.671 4.227 1.00 0.58 C ATOM 525 O PHE A 31 10.251 4.271 3.071 1.00 0.48 O ATOM 526 CB PHE A 31 8.209 5.739 5.038 1.00 0.83 C ATOM 527 CG PHE A 31 7.508 6.946 5.586 1.00 0.84 C ATOM 528 CD1 PHE A 31 7.184 8.005 4.756 1.00 0.79 C ATOM 529 CD2 PHE A 31 7.138 7.005 6.920 1.00 1.70 C ATOM 530 CE1 PHE A 31 6.509 9.106 5.247 1.00 1.49 C ATOM 531 CE2 PHE A 31 6.471 8.108 7.419 1.00 2.52 C ATOM 532 CZ PHE A 31 6.158 9.161 6.580 1.00 2.40 C ATOM 0 H PHE A 31 9.284 6.632 2.660 1.00 0.46 H new ATOM 0 HA PHE A 31 10.223 6.409 5.454 1.00 0.63 H new ATOM 0 HB2 PHE A 31 7.654 5.370 4.175 1.00 0.83 H new ATOM 0 HB3 PHE A 31 8.191 4.950 5.790 1.00 0.83 H new ATOM 0 HD1 PHE A 31 7.462 7.970 3.713 1.00 0.79 H new ATOM 0 HD2 PHE A 31 7.373 6.181 7.577 1.00 1.70 H new ATOM 0 HE1 PHE A 31 6.256 9.923 4.588 1.00 1.49 H new ATOM 0 HE2 PHE A 31 6.195 8.147 8.462 1.00 2.52 H new ATOM 0 HZ PHE A 31 5.639 10.025 6.967 1.00 2.40 H new ATOM 542 N ASP A 32 10.885 3.983 5.202 1.00 0.73 N ATOM 543 CA ASP A 32 11.480 2.674 4.957 1.00 0.74 C ATOM 544 C ASP A 32 10.419 1.583 5.083 1.00 0.90 C ATOM 545 O ASP A 32 9.500 1.696 5.894 1.00 1.42 O ATOM 546 CB ASP A 32 12.623 2.413 5.939 1.00 1.06 C ATOM 547 CG ASP A 32 12.152 2.370 7.379 1.00 2.02 C ATOM 548 OD1 ASP A 32 11.024 2.834 7.650 1.00 2.89 O ATOM 549 OD2 ASP A 32 12.912 1.875 8.238 1.00 2.36 O ATOM 0 H ASP A 32 10.958 4.308 6.166 1.00 0.73 H new ATOM 0 HA ASP A 32 11.883 2.660 3.944 1.00 0.74 H new ATOM 0 HB2 ASP A 32 13.104 1.467 5.689 1.00 1.06 H new ATOM 0 HB3 ASP A 32 13.377 3.193 5.830 1.00 1.06 H new ATOM 554 N TRP A 33 10.548 0.528 4.283 1.00 0.63 N ATOM 555 CA TRP A 33 9.581 -0.567 4.309 1.00 0.93 C ATOM 556 C TRP A 33 10.228 -1.851 4.804 1.00 0.61 C ATOM 557 O TRP A 33 11.219 -2.321 4.243 1.00 0.45 O ATOM 558 CB TRP A 33 8.998 -0.783 2.901 1.00 1.36 C ATOM 559 CG TRP A 33 7.899 -1.808 2.786 1.00 1.58 C ATOM 560 CD1 TRP A 33 7.599 -2.528 1.666 1.00 2.21 C ATOM 561 CD2 TRP A 33 6.921 -2.194 3.770 1.00 1.38 C ATOM 562 NE1 TRP A 33 6.522 -3.337 1.893 1.00 2.32 N ATOM 563 CE2 TRP A 33 6.093 -3.160 3.168 1.00 1.76 C ATOM 564 CE3 TRP A 33 6.667 -1.839 5.094 1.00 1.34 C ATOM 565 CZ2 TRP A 33 5.037 -3.760 3.833 1.00 1.72 C ATOM 566 CZ3 TRP A 33 5.619 -2.445 5.760 1.00 1.52 C ATOM 567 CH2 TRP A 33 4.819 -3.400 5.125 1.00 1.51 C ATOM 0 H TRP A 33 11.307 0.408 3.613 1.00 0.63 H new ATOM 0 HA TRP A 33 8.778 -0.300 4.997 1.00 0.93 H new ATOM 0 HB2 TRP A 33 8.616 0.171 2.538 1.00 1.36 H new ATOM 0 HB3 TRP A 33 9.810 -1.075 2.235 1.00 1.36 H new ATOM 0 HD1 TRP A 33 8.137 -2.467 0.732 1.00 2.21 H new ATOM 0 HE1 TRP A 33 6.106 -3.973 1.212 1.00 2.32 H new ATOM 0 HE3 TRP A 33 7.280 -1.102 5.591 1.00 1.34 H new ATOM 0 HZ2 TRP A 33 4.409 -4.488 3.342 1.00 1.72 H new ATOM 0 HZ3 TRP A 33 5.415 -2.177 6.786 1.00 1.52 H new ATOM 0 HH2 TRP A 33 4.011 -3.861 5.673 1.00 1.51 H new ATOM 578 N TYR A 34 9.643 -2.422 5.845 1.00 0.69 N ATOM 579 CA TYR A 34 10.112 -3.679 6.401 1.00 0.52 C ATOM 580 C TYR A 34 8.929 -4.597 6.659 1.00 0.54 C ATOM 581 O TYR A 34 8.067 -4.302 7.488 1.00 0.68 O ATOM 582 CB TYR A 34 10.894 -3.446 7.691 1.00 0.70 C ATOM 583 CG TYR A 34 11.450 -4.717 8.295 1.00 0.67 C ATOM 584 CD1 TYR A 34 12.051 -5.682 7.495 1.00 0.86 C ATOM 585 CD2 TYR A 34 11.368 -4.956 9.661 1.00 0.78 C ATOM 586 CE1 TYR A 34 12.558 -6.846 8.040 1.00 0.98 C ATOM 587 CE2 TYR A 34 11.872 -6.117 10.214 1.00 0.87 C ATOM 588 CZ TYR A 34 12.467 -7.059 9.399 1.00 0.88 C ATOM 589 OH TYR A 34 12.970 -8.217 9.946 1.00 1.07 O ATOM 0 H TYR A 34 8.834 -2.029 6.326 1.00 0.69 H new ATOM 0 HA TYR A 34 10.782 -4.150 5.682 1.00 0.52 H new ATOM 0 HB2 TYR A 34 11.716 -2.759 7.490 1.00 0.70 H new ATOM 0 HB3 TYR A 34 10.244 -2.961 8.419 1.00 0.70 H new ATOM 0 HD1 TYR A 34 12.123 -5.519 6.430 1.00 0.86 H new ATOM 0 HD2 TYR A 34 10.902 -4.222 10.301 1.00 0.78 H new ATOM 0 HE1 TYR A 34 13.023 -7.585 7.405 1.00 0.98 H new ATOM 0 HE2 TYR A 34 11.801 -6.287 11.278 1.00 0.87 H new ATOM 0 HH TYR A 34 12.826 -8.210 10.915 1.00 1.07 H new ATOM 599 N TYR A 35 8.878 -5.691 5.924 1.00 0.46 N ATOM 600 CA TYR A 35 7.772 -6.627 6.024 1.00 0.52 C ATOM 601 C TYR A 35 8.055 -7.719 7.050 1.00 0.55 C ATOM 602 O TYR A 35 9.103 -8.364 7.009 1.00 0.73 O ATOM 603 CB TYR A 35 7.531 -7.247 4.659 1.00 0.51 C ATOM 604 CG TYR A 35 6.113 -7.684 4.416 1.00 0.79 C ATOM 605 CD1 TYR A 35 5.073 -6.824 4.680 1.00 1.33 C ATOM 606 CD2 TYR A 35 5.812 -8.964 3.981 1.00 1.06 C ATOM 607 CE1 TYR A 35 3.763 -7.205 4.496 1.00 1.67 C ATOM 608 CE2 TYR A 35 4.503 -9.360 3.794 1.00 1.31 C ATOM 609 CZ TYR A 35 3.523 -8.511 3.891 1.00 1.50 C ATOM 610 OH TYR A 35 2.178 -8.852 3.891 1.00 1.87 O ATOM 0 H TYR A 35 9.594 -5.956 5.247 1.00 0.46 H new ATOM 0 HA TYR A 35 6.885 -6.087 6.356 1.00 0.52 H new ATOM 0 HB2 TYR A 35 7.813 -6.526 3.891 1.00 0.51 H new ATOM 0 HB3 TYR A 35 8.189 -8.109 4.544 1.00 0.51 H new ATOM 0 HD1 TYR A 35 5.288 -5.829 5.039 1.00 1.33 H new ATOM 0 HD2 TYR A 35 6.613 -9.662 3.785 1.00 1.06 H new ATOM 0 HE1 TYR A 35 2.945 -6.563 4.788 1.00 1.67 H new ATOM 0 HE2 TYR A 35 4.289 -10.393 3.563 1.00 1.31 H new ATOM 0 HH TYR A 35 1.979 -9.398 3.102 1.00 1.87 H new ATOM 620 N ASP A 36 7.102 -7.944 7.947 1.00 0.56 N ATOM 621 CA ASP A 36 7.261 -8.956 8.985 1.00 0.68 C ATOM 622 C ASP A 36 6.046 -9.881 9.086 1.00 0.67 C ATOM 623 O ASP A 36 6.092 -10.889 9.790 1.00 0.88 O ATOM 624 CB ASP A 36 7.509 -8.285 10.337 1.00 0.85 C ATOM 625 CG ASP A 36 7.942 -9.271 11.404 1.00 1.30 C ATOM 626 OD1 ASP A 36 9.130 -9.656 11.409 1.00 2.12 O ATOM 627 OD2 ASP A 36 7.093 -9.660 12.233 1.00 1.59 O ATOM 0 H ASP A 36 6.215 -7.442 7.977 1.00 0.56 H new ATOM 0 HA ASP A 36 8.120 -9.568 8.709 1.00 0.68 H new ATOM 0 HB2 ASP A 36 8.275 -7.518 10.223 1.00 0.85 H new ATOM 0 HB3 ASP A 36 6.599 -7.781 10.661 1.00 0.85 H new ATOM 632 N THR A 37 4.958 -9.541 8.394 1.00 0.64 N ATOM 633 CA THR A 37 3.749 -10.357 8.444 1.00 0.64 C ATOM 634 C THR A 37 2.773 -9.990 7.330 1.00 0.66 C ATOM 635 O THR A 37 2.569 -8.814 7.028 1.00 0.92 O ATOM 636 CB THR A 37 3.059 -10.195 9.800 1.00 0.72 C ATOM 637 OG1 THR A 37 3.966 -10.435 10.860 1.00 1.70 O ATOM 638 CG2 THR A 37 1.879 -11.124 9.984 1.00 1.49 C ATOM 0 H THR A 37 4.891 -8.715 7.799 1.00 0.64 H new ATOM 0 HA THR A 37 4.050 -11.395 8.304 1.00 0.64 H new ATOM 0 HB THR A 37 2.698 -9.167 9.818 1.00 0.72 H new ATOM 0 HG1 THR A 37 4.641 -11.084 10.572 1.00 1.70 H new ATOM 0 HG21 THR A 37 1.435 -10.958 10.966 1.00 1.49 H new ATOM 0 HG22 THR A 37 1.136 -10.926 9.211 1.00 1.49 H new ATOM 0 HG23 THR A 37 2.215 -12.158 9.908 1.00 1.49 H new ATOM 646 N ASN A 38 2.129 -11.011 6.766 1.00 0.52 N ATOM 647 CA ASN A 38 1.140 -10.825 5.704 1.00 0.56 C ATOM 648 C ASN A 38 0.242 -9.621 5.982 1.00 0.65 C ATOM 649 O ASN A 38 -0.580 -9.641 6.898 1.00 0.82 O ATOM 650 CB ASN A 38 0.284 -12.084 5.556 1.00 0.59 C ATOM 651 CG ASN A 38 -0.199 -12.290 4.134 1.00 1.06 C ATOM 652 OD1 ASN A 38 0.739 -12.469 3.212 1.00 2.08 O flip ATOM 653 ND2 ASN A 38 -1.401 -12.287 3.868 1.00 1.04 N flip ATOM 0 H ASN A 38 2.277 -11.985 7.030 1.00 0.52 H new ATOM 0 HA ASN A 38 1.680 -10.640 4.775 1.00 0.56 H new ATOM 0 HB2 ASN A 38 0.863 -12.953 5.870 1.00 0.59 H new ATOM 0 HB3 ASN A 38 -0.576 -12.016 6.223 1.00 0.59 H new ATOM 0 HD21 ASN A 38 -2.087 -12.146 4.609 1.00 1.04 H new ATOM 0 HD22 ASN A 38 -1.711 -12.426 2.906 1.00 1.04 H new ATOM 660 N GLU A 39 0.424 -8.569 5.195 1.00 0.59 N ATOM 661 CA GLU A 39 -0.342 -7.339 5.356 1.00 0.69 C ATOM 662 C GLU A 39 -0.889 -6.855 4.010 1.00 0.54 C ATOM 663 O GLU A 39 -0.298 -7.107 2.958 1.00 0.60 O ATOM 664 CB GLU A 39 0.544 -6.269 6.034 1.00 0.94 C ATOM 665 CG GLU A 39 0.372 -4.840 5.517 1.00 0.81 C ATOM 666 CD GLU A 39 1.065 -3.814 6.392 1.00 1.14 C ATOM 667 OE1 GLU A 39 1.814 -4.222 7.304 1.00 1.36 O ATOM 668 OE2 GLU A 39 0.858 -2.604 6.166 1.00 1.45 O ATOM 0 H GLU A 39 1.101 -8.543 4.433 1.00 0.59 H new ATOM 0 HA GLU A 39 -1.203 -7.530 5.996 1.00 0.69 H new ATOM 0 HB2 GLU A 39 0.336 -6.276 7.104 1.00 0.94 H new ATOM 0 HB3 GLU A 39 1.588 -6.557 5.911 1.00 0.94 H new ATOM 0 HG2 GLU A 39 0.768 -4.774 4.504 1.00 0.81 H new ATOM 0 HG3 GLU A 39 -0.691 -4.604 5.460 1.00 0.81 H new ATOM 675 N THR A 40 -2.014 -6.149 4.061 1.00 0.43 N ATOM 676 CA THR A 40 -2.633 -5.599 2.861 1.00 0.35 C ATOM 677 C THR A 40 -3.170 -4.196 3.129 1.00 0.36 C ATOM 678 O THR A 40 -3.900 -3.976 4.094 1.00 0.41 O ATOM 679 CB THR A 40 -3.768 -6.504 2.381 1.00 0.31 C ATOM 680 OG1 THR A 40 -3.329 -7.847 2.284 1.00 0.40 O ATOM 681 CG2 THR A 40 -4.324 -6.101 1.033 1.00 0.40 C ATOM 0 H THR A 40 -2.517 -5.944 4.924 1.00 0.43 H new ATOM 0 HA THR A 40 -1.872 -5.542 2.083 1.00 0.35 H new ATOM 0 HB THR A 40 -4.558 -6.400 3.125 1.00 0.31 H new ATOM 0 HG1 THR A 40 -3.872 -8.412 2.872 1.00 0.40 H new ATOM 0 HG21 THR A 40 -5.126 -6.784 0.751 1.00 0.40 H new ATOM 0 HG22 THR A 40 -4.716 -5.085 1.090 1.00 0.40 H new ATOM 0 HG23 THR A 40 -3.532 -6.143 0.285 1.00 0.40 H new ATOM 689 N CYS A 41 -2.807 -3.252 2.269 1.00 0.34 N ATOM 690 CA CYS A 41 -3.256 -1.870 2.419 1.00 0.33 C ATOM 691 C CYS A 41 -3.872 -1.356 1.120 1.00 0.30 C ATOM 692 O CYS A 41 -3.547 -1.836 0.034 1.00 0.31 O ATOM 693 CB CYS A 41 -2.097 -0.965 2.850 1.00 0.36 C ATOM 694 SG CYS A 41 -0.458 -1.513 2.306 1.00 0.63 S ATOM 0 H CYS A 41 -2.205 -3.416 1.462 1.00 0.34 H new ATOM 0 HA CYS A 41 -4.020 -1.848 3.196 1.00 0.33 H new ATOM 0 HB2 CYS A 41 -2.275 0.038 2.463 1.00 0.36 H new ATOM 0 HB3 CYS A 41 -2.097 -0.892 3.938 1.00 0.36 H new ATOM 0 HG CYS A 41 0.442 -0.673 2.725 1.00 0.63 H new ATOM 700 N TYR A 42 -4.776 -0.387 1.241 1.00 0.27 N ATOM 701 CA TYR A 42 -5.461 0.177 0.081 1.00 0.26 C ATOM 702 C TYR A 42 -5.284 1.696 0.032 1.00 0.24 C ATOM 703 O TYR A 42 -5.499 2.385 1.023 1.00 0.26 O ATOM 704 CB TYR A 42 -6.952 -0.193 0.138 1.00 0.26 C ATOM 705 CG TYR A 42 -7.848 0.647 -0.747 1.00 0.27 C ATOM 706 CD1 TYR A 42 -7.971 0.369 -2.103 1.00 0.39 C ATOM 707 CD2 TYR A 42 -8.564 1.718 -0.229 1.00 0.28 C ATOM 708 CE1 TYR A 42 -8.786 1.131 -2.916 1.00 0.43 C ATOM 709 CE2 TYR A 42 -9.380 2.487 -1.037 1.00 0.36 C ATOM 710 CZ TYR A 42 -9.501 2.194 -2.361 1.00 0.39 C ATOM 711 OH TYR A 42 -10.300 2.952 -3.187 1.00 0.47 O ATOM 0 H TYR A 42 -5.052 0.025 2.133 1.00 0.27 H new ATOM 0 HA TYR A 42 -5.024 -0.239 -0.827 1.00 0.26 H new ATOM 0 HB2 TYR A 42 -7.063 -1.240 -0.145 1.00 0.26 H new ATOM 0 HB3 TYR A 42 -7.295 -0.103 1.169 1.00 0.26 H new ATOM 0 HD1 TYR A 42 -7.420 -0.457 -2.528 1.00 0.39 H new ATOM 0 HD2 TYR A 42 -8.482 1.954 0.822 1.00 0.28 H new ATOM 0 HE1 TYR A 42 -8.870 0.907 -3.969 1.00 0.43 H new ATOM 0 HE2 TYR A 42 -9.922 3.321 -0.618 1.00 0.36 H new ATOM 0 HH TYR A 42 -10.738 3.655 -2.663 1.00 0.47 H new ATOM 721 N ILE A 43 -4.905 2.212 -1.134 1.00 0.23 N ATOM 722 CA ILE A 43 -4.719 3.649 -1.304 1.00 0.24 C ATOM 723 C ILE A 43 -6.064 4.362 -1.406 1.00 0.27 C ATOM 724 O ILE A 43 -7.044 3.800 -1.893 1.00 0.35 O ATOM 725 CB ILE A 43 -3.877 3.970 -2.561 1.00 0.25 C ATOM 726 CG1 ILE A 43 -2.482 3.343 -2.442 1.00 0.26 C ATOM 727 CG2 ILE A 43 -3.780 5.478 -2.787 1.00 0.29 C ATOM 728 CD1 ILE A 43 -1.516 4.144 -1.592 1.00 1.07 C ATOM 0 H ILE A 43 -4.722 1.659 -1.971 1.00 0.23 H new ATOM 0 HA ILE A 43 -4.183 4.006 -0.424 1.00 0.24 H new ATOM 0 HB ILE A 43 -4.377 3.537 -3.428 1.00 0.25 H new ATOM 0 HG12 ILE A 43 -2.579 2.343 -2.019 1.00 0.26 H new ATOM 0 HG13 ILE A 43 -2.061 3.227 -3.441 1.00 0.26 H new ATOM 0 HG21 ILE A 43 -3.183 5.675 -3.677 1.00 0.29 H new ATOM 0 HG22 ILE A 43 -4.780 5.891 -2.922 1.00 0.29 H new ATOM 0 HG23 ILE A 43 -3.308 5.946 -1.923 1.00 0.29 H new ATOM 0 HD11 ILE A 43 -0.553 3.634 -1.557 1.00 1.07 H new ATOM 0 HD12 ILE A 43 -1.386 5.136 -2.025 1.00 1.07 H new ATOM 0 HD13 ILE A 43 -1.913 4.239 -0.581 1.00 1.07 H new ATOM 740 N LEU A 44 -6.095 5.611 -0.955 1.00 0.26 N ATOM 741 CA LEU A 44 -7.308 6.416 -1.007 1.00 0.29 C ATOM 742 C LEU A 44 -7.091 7.657 -1.869 1.00 0.26 C ATOM 743 O LEU A 44 -7.985 8.085 -2.599 1.00 0.35 O ATOM 744 CB LEU A 44 -7.733 6.828 0.403 1.00 0.37 C ATOM 745 CG LEU A 44 -9.074 7.558 0.485 1.00 0.41 C ATOM 746 CD1 LEU A 44 -10.216 6.616 0.137 1.00 0.90 C ATOM 747 CD2 LEU A 44 -9.272 8.154 1.871 1.00 0.69 C ATOM 0 H LEU A 44 -5.291 6.089 -0.548 1.00 0.26 H new ATOM 0 HA LEU A 44 -8.100 5.814 -1.453 1.00 0.29 H new ATOM 0 HB2 LEU A 44 -7.783 5.935 1.027 1.00 0.37 H new ATOM 0 HB3 LEU A 44 -6.960 7.470 0.826 1.00 0.37 H new ATOM 0 HG LEU A 44 -9.069 8.372 -0.240 1.00 0.41 H new ATOM 0 HD11 LEU A 44 -11.163 7.153 0.201 1.00 0.90 H new ATOM 0 HD12 LEU A 44 -10.080 6.239 -0.876 1.00 0.90 H new ATOM 0 HD13 LEU A 44 -10.225 5.781 0.837 1.00 0.90 H new ATOM 0 HD21 LEU A 44 -10.231 8.670 1.912 1.00 0.69 H new ATOM 0 HD22 LEU A 44 -9.256 7.358 2.615 1.00 0.69 H new ATOM 0 HD23 LEU A 44 -8.470 8.862 2.081 1.00 0.69 H new ATOM 759 N GLU A 45 -5.891 8.221 -1.785 1.00 0.22 N ATOM 760 CA GLU A 45 -5.541 9.407 -2.557 1.00 0.23 C ATOM 761 C GLU A 45 -4.079 9.777 -2.333 1.00 0.23 C ATOM 762 O GLU A 45 -3.691 10.169 -1.233 1.00 0.38 O ATOM 763 CB GLU A 45 -6.442 10.580 -2.165 1.00 0.29 C ATOM 764 CG GLU A 45 -6.146 11.136 -0.782 1.00 0.52 C ATOM 765 CD GLU A 45 -7.280 11.983 -0.238 1.00 0.80 C ATOM 766 OE1 GLU A 45 -7.367 13.171 -0.613 1.00 1.12 O ATOM 767 OE2 GLU A 45 -8.081 11.457 0.565 1.00 1.44 O ATOM 0 H GLU A 45 -5.141 7.874 -1.187 1.00 0.22 H new ATOM 0 HA GLU A 45 -5.688 9.185 -3.614 1.00 0.23 H new ATOM 0 HB2 GLU A 45 -6.328 11.377 -2.900 1.00 0.29 H new ATOM 0 HB3 GLU A 45 -7.482 10.257 -2.203 1.00 0.29 H new ATOM 0 HG2 GLU A 45 -5.953 10.311 -0.097 1.00 0.52 H new ATOM 0 HG3 GLU A 45 -5.237 11.736 -0.823 1.00 0.52 H new ATOM 774 N GLY A 46 -3.270 9.642 -3.378 1.00 0.18 N ATOM 775 CA GLY A 46 -1.861 9.958 -3.262 1.00 0.21 C ATOM 776 C GLY A 46 -1.010 9.133 -4.202 1.00 0.19 C ATOM 777 O GLY A 46 -1.460 8.112 -4.723 1.00 0.25 O ATOM 0 H GLY A 46 -3.565 9.320 -4.300 1.00 0.18 H new ATOM 0 HA2 GLY A 46 -1.710 11.017 -3.472 1.00 0.21 H new ATOM 0 HA3 GLY A 46 -1.536 9.787 -2.236 1.00 0.21 H new ATOM 781 N LYS A 47 0.219 9.577 -4.423 1.00 0.23 N ATOM 782 CA LYS A 47 1.134 8.874 -5.306 1.00 0.29 C ATOM 783 C LYS A 47 2.296 8.285 -4.522 1.00 0.25 C ATOM 784 O LYS A 47 2.897 8.954 -3.682 1.00 0.24 O ATOM 785 CB LYS A 47 1.659 9.818 -6.386 1.00 0.41 C ATOM 786 CG LYS A 47 1.287 9.388 -7.791 1.00 0.57 C ATOM 787 CD LYS A 47 2.367 9.767 -8.789 1.00 1.12 C ATOM 788 CE LYS A 47 3.508 8.762 -8.780 1.00 0.50 C ATOM 789 NZ LYS A 47 3.249 7.619 -9.697 1.00 1.10 N ATOM 0 H LYS A 47 0.604 10.422 -4.002 1.00 0.23 H new ATOM 0 HA LYS A 47 0.588 8.059 -5.781 1.00 0.29 H new ATOM 0 HB2 LYS A 47 1.268 10.819 -6.205 1.00 0.41 H new ATOM 0 HB3 LYS A 47 2.744 9.880 -6.308 1.00 0.41 H new ATOM 0 HG2 LYS A 47 1.130 8.310 -7.814 1.00 0.57 H new ATOM 0 HG3 LYS A 47 0.344 9.853 -8.078 1.00 0.57 H new ATOM 0 HD2 LYS A 47 1.937 9.823 -9.789 1.00 1.12 H new ATOM 0 HD3 LYS A 47 2.752 10.759 -8.552 1.00 1.12 H new ATOM 0 HE2 LYS A 47 4.432 9.260 -9.073 1.00 0.50 H new ATOM 0 HE3 LYS A 47 3.654 8.388 -7.767 1.00 0.50 H new ATOM 0 HZ1 LYS A 47 4.050 6.957 -9.661 1.00 1.10 H new ATOM 0 HZ2 LYS A 47 2.381 7.128 -9.403 1.00 1.10 H new ATOM 0 HZ3 LYS A 47 3.135 7.972 -10.668 1.00 1.10 H new ATOM 803 N VAL A 48 2.609 7.028 -4.805 1.00 0.31 N ATOM 804 CA VAL A 48 3.686 6.341 -4.109 1.00 0.32 C ATOM 805 C VAL A 48 4.523 5.506 -5.082 1.00 0.30 C ATOM 806 O VAL A 48 4.001 4.658 -5.803 1.00 0.34 O ATOM 807 CB VAL A 48 3.110 5.461 -2.960 1.00 0.39 C ATOM 808 CG1 VAL A 48 3.970 4.234 -2.656 1.00 0.52 C ATOM 809 CG2 VAL A 48 2.943 6.300 -1.704 1.00 0.64 C ATOM 0 H VAL A 48 2.133 6.465 -5.510 1.00 0.31 H new ATOM 0 HA VAL A 48 4.346 7.088 -3.668 1.00 0.32 H new ATOM 0 HB VAL A 48 2.142 5.091 -3.299 1.00 0.39 H new ATOM 0 HG11 VAL A 48 3.515 3.662 -1.847 1.00 0.52 H new ATOM 0 HG12 VAL A 48 4.040 3.609 -3.546 1.00 0.52 H new ATOM 0 HG13 VAL A 48 4.968 4.554 -2.358 1.00 0.52 H new ATOM 0 HG21 VAL A 48 2.540 5.680 -0.903 1.00 0.64 H new ATOM 0 HG22 VAL A 48 3.911 6.699 -1.402 1.00 0.64 H new ATOM 0 HG23 VAL A 48 2.258 7.124 -1.905 1.00 0.64 H new ATOM 819 N GLU A 49 5.834 5.729 -5.051 1.00 0.31 N ATOM 820 CA GLU A 49 6.759 4.971 -5.882 1.00 0.30 C ATOM 821 C GLU A 49 7.575 4.023 -5.010 1.00 0.30 C ATOM 822 O GLU A 49 8.362 4.457 -4.169 1.00 0.36 O ATOM 823 CB GLU A 49 7.682 5.914 -6.655 1.00 0.36 C ATOM 824 CG GLU A 49 6.940 6.861 -7.585 1.00 0.38 C ATOM 825 CD GLU A 49 7.871 7.644 -8.488 1.00 0.51 C ATOM 826 OE1 GLU A 49 8.980 7.998 -8.034 1.00 0.96 O ATOM 827 OE2 GLU A 49 7.493 7.905 -9.650 1.00 0.75 O ATOM 0 H GLU A 49 6.278 6.430 -4.458 1.00 0.31 H new ATOM 0 HA GLU A 49 6.188 4.387 -6.604 1.00 0.30 H new ATOM 0 HB2 GLU A 49 8.268 6.499 -5.946 1.00 0.36 H new ATOM 0 HB3 GLU A 49 8.387 5.322 -7.239 1.00 0.36 H new ATOM 0 HG2 GLU A 49 6.242 6.290 -8.197 1.00 0.38 H new ATOM 0 HG3 GLU A 49 6.347 7.556 -6.991 1.00 0.38 H new ATOM 834 N VAL A 50 7.351 2.727 -5.189 1.00 0.26 N ATOM 835 CA VAL A 50 8.003 1.712 -4.370 1.00 0.28 C ATOM 836 C VAL A 50 9.168 1.046 -5.095 1.00 0.26 C ATOM 837 O VAL A 50 9.045 0.636 -6.247 1.00 0.21 O ATOM 838 CB VAL A 50 6.988 0.625 -3.947 1.00 0.29 C ATOM 839 CG1 VAL A 50 7.671 -0.533 -3.233 1.00 0.35 C ATOM 840 CG2 VAL A 50 5.905 1.230 -3.069 1.00 0.33 C ATOM 0 H VAL A 50 6.720 2.353 -5.897 1.00 0.26 H new ATOM 0 HA VAL A 50 8.394 2.223 -3.490 1.00 0.28 H new ATOM 0 HB VAL A 50 6.529 0.227 -4.852 1.00 0.29 H new ATOM 0 HG11 VAL A 50 6.926 -1.277 -2.951 1.00 0.35 H new ATOM 0 HG12 VAL A 50 8.405 -0.988 -3.898 1.00 0.35 H new ATOM 0 HG13 VAL A 50 8.172 -0.164 -2.338 1.00 0.35 H new ATOM 0 HG21 VAL A 50 5.197 0.454 -2.778 1.00 0.33 H new ATOM 0 HG22 VAL A 50 6.359 1.660 -2.176 1.00 0.33 H new ATOM 0 HG23 VAL A 50 5.382 2.010 -3.622 1.00 0.33 H new ATOM 850 N THR A 51 10.290 0.923 -4.391 1.00 0.32 N ATOM 851 CA THR A 51 11.457 0.227 -4.913 1.00 0.33 C ATOM 852 C THR A 51 11.937 -0.819 -3.909 1.00 0.37 C ATOM 853 O THR A 51 12.406 -0.476 -2.823 1.00 0.44 O ATOM 854 CB THR A 51 12.583 1.217 -5.218 1.00 0.40 C ATOM 855 OG1 THR A 51 12.106 2.289 -6.012 1.00 0.49 O ATOM 856 CG2 THR A 51 13.749 0.588 -5.945 1.00 0.42 C ATOM 0 H THR A 51 10.413 1.300 -3.451 1.00 0.32 H new ATOM 0 HA THR A 51 11.175 -0.273 -5.840 1.00 0.33 H new ATOM 0 HB THR A 51 12.930 1.570 -4.247 1.00 0.40 H new ATOM 0 HG1 THR A 51 12.840 2.912 -6.195 1.00 0.49 H new ATOM 0 HG21 THR A 51 14.512 1.344 -6.131 1.00 0.42 H new ATOM 0 HG22 THR A 51 14.170 -0.211 -5.335 1.00 0.42 H new ATOM 0 HG23 THR A 51 13.407 0.177 -6.895 1.00 0.42 H new ATOM 864 N THR A 52 11.842 -2.093 -4.279 1.00 0.33 N ATOM 865 CA THR A 52 12.263 -3.175 -3.390 1.00 0.39 C ATOM 866 C THR A 52 13.720 -3.553 -3.636 1.00 0.42 C ATOM 867 O THR A 52 14.237 -3.391 -4.742 1.00 0.42 O ATOM 868 CB THR A 52 11.361 -4.406 -3.556 1.00 0.37 C ATOM 869 OG1 THR A 52 11.895 -5.295 -4.522 1.00 0.39 O ATOM 870 CG2 THR A 52 9.944 -4.069 -3.971 1.00 0.36 C ATOM 0 H THR A 52 11.480 -2.402 -5.181 1.00 0.33 H new ATOM 0 HA THR A 52 12.170 -2.813 -2.366 1.00 0.39 H new ATOM 0 HB THR A 52 11.328 -4.868 -2.569 1.00 0.37 H new ATOM 0 HG1 THR A 52 11.306 -6.073 -4.611 1.00 0.39 H new ATOM 0 HG21 THR A 52 9.365 -4.988 -4.069 1.00 0.36 H new ATOM 0 HG22 THR A 52 9.486 -3.430 -3.216 1.00 0.36 H new ATOM 0 HG23 THR A 52 9.960 -3.546 -4.927 1.00 0.36 H new ATOM 878 N GLU A 53 14.382 -4.044 -2.591 1.00 0.59 N ATOM 879 CA GLU A 53 15.787 -4.423 -2.679 1.00 0.65 C ATOM 880 C GLU A 53 16.026 -5.426 -3.804 1.00 0.55 C ATOM 881 O GLU A 53 17.015 -5.334 -4.529 1.00 0.52 O ATOM 882 CB GLU A 53 16.262 -5.011 -1.346 1.00 0.79 C ATOM 883 CG GLU A 53 15.734 -6.410 -1.070 1.00 1.21 C ATOM 884 CD GLU A 53 14.237 -6.433 -0.829 1.00 2.08 C ATOM 885 OE1 GLU A 53 13.477 -6.420 -1.820 1.00 2.77 O ATOM 886 OE2 GLU A 53 13.825 -6.463 0.350 1.00 2.47 O ATOM 0 H GLU A 53 13.965 -4.188 -1.671 1.00 0.59 H new ATOM 0 HA GLU A 53 16.360 -3.523 -2.901 1.00 0.65 H new ATOM 0 HB2 GLU A 53 17.352 -5.036 -1.338 1.00 0.79 H new ATOM 0 HB3 GLU A 53 15.952 -4.350 -0.537 1.00 0.79 H new ATOM 0 HG2 GLU A 53 15.972 -7.057 -1.914 1.00 1.21 H new ATOM 0 HG3 GLU A 53 16.245 -6.821 -0.199 1.00 1.21 H new ATOM 893 N ASP A 54 15.116 -6.386 -3.943 1.00 0.52 N ATOM 894 CA ASP A 54 15.235 -7.411 -4.975 1.00 0.46 C ATOM 895 C ASP A 54 15.548 -6.790 -6.334 1.00 0.38 C ATOM 896 O ASP A 54 16.225 -7.396 -7.165 1.00 0.39 O ATOM 897 CB ASP A 54 13.945 -8.228 -5.061 1.00 0.49 C ATOM 898 CG ASP A 54 14.126 -9.517 -5.837 1.00 1.10 C ATOM 899 OD1 ASP A 54 15.033 -9.570 -6.696 1.00 1.43 O ATOM 900 OD2 ASP A 54 13.362 -10.473 -5.589 1.00 1.88 O ATOM 0 H ASP A 54 14.288 -6.475 -3.354 1.00 0.52 H new ATOM 0 HA ASP A 54 16.059 -8.069 -4.701 1.00 0.46 H new ATOM 0 HB2 ASP A 54 13.597 -8.459 -4.054 1.00 0.49 H new ATOM 0 HB3 ASP A 54 13.169 -7.627 -5.536 1.00 0.49 H new ATOM 905 N GLY A 55 15.057 -5.575 -6.547 1.00 0.35 N ATOM 906 CA GLY A 55 15.284 -4.892 -7.806 1.00 0.33 C ATOM 907 C GLY A 55 13.993 -4.604 -8.549 1.00 0.31 C ATOM 908 O GLY A 55 14.012 -4.284 -9.738 1.00 0.40 O ATOM 0 H GLY A 55 14.505 -5.050 -5.869 1.00 0.35 H new ATOM 0 HA2 GLY A 55 15.809 -3.955 -7.619 1.00 0.33 H new ATOM 0 HA3 GLY A 55 15.934 -5.501 -8.435 1.00 0.33 H new ATOM 912 N LYS A 56 12.868 -4.718 -7.848 1.00 0.26 N ATOM 913 CA LYS A 56 11.565 -4.468 -8.444 1.00 0.25 C ATOM 914 C LYS A 56 11.080 -3.062 -8.117 1.00 0.24 C ATOM 915 O LYS A 56 11.741 -2.318 -7.392 1.00 0.26 O ATOM 916 CB LYS A 56 10.553 -5.495 -7.939 1.00 0.26 C ATOM 917 CG LYS A 56 11.036 -6.932 -8.047 1.00 0.37 C ATOM 918 CD LYS A 56 9.884 -7.889 -8.302 1.00 0.81 C ATOM 919 CE LYS A 56 10.131 -8.743 -9.535 1.00 0.86 C ATOM 920 NZ LYS A 56 9.775 -8.025 -10.789 1.00 1.72 N ATOM 0 H LYS A 56 12.836 -4.983 -6.864 1.00 0.26 H new ATOM 0 HA LYS A 56 11.661 -4.558 -9.526 1.00 0.25 H new ATOM 0 HB2 LYS A 56 10.317 -5.278 -6.897 1.00 0.26 H new ATOM 0 HB3 LYS A 56 9.627 -5.389 -8.505 1.00 0.26 H new ATOM 0 HG2 LYS A 56 11.763 -7.013 -8.855 1.00 0.37 H new ATOM 0 HG3 LYS A 56 11.549 -7.215 -7.128 1.00 0.37 H new ATOM 0 HD2 LYS A 56 9.746 -8.533 -7.434 1.00 0.81 H new ATOM 0 HD3 LYS A 56 8.961 -7.323 -8.429 1.00 0.81 H new ATOM 0 HE2 LYS A 56 11.181 -9.035 -9.570 1.00 0.86 H new ATOM 0 HE3 LYS A 56 9.547 -9.661 -9.464 1.00 0.86 H new ATOM 0 HZ1 LYS A 56 9.958 -8.642 -11.606 1.00 1.72 H new ATOM 0 HZ2 LYS A 56 8.767 -7.768 -10.768 1.00 1.72 H new ATOM 0 HZ3 LYS A 56 10.350 -7.162 -10.870 1.00 1.72 H new ATOM 934 N LYS A 57 9.921 -2.705 -8.655 1.00 0.24 N ATOM 935 CA LYS A 57 9.337 -1.394 -8.407 1.00 0.23 C ATOM 936 C LYS A 57 7.828 -1.430 -8.608 1.00 0.26 C ATOM 937 O LYS A 57 7.333 -2.043 -9.555 1.00 0.36 O ATOM 938 CB LYS A 57 9.965 -0.348 -9.331 1.00 0.29 C ATOM 939 CG LYS A 57 10.527 0.856 -8.591 1.00 0.54 C ATOM 940 CD LYS A 57 11.556 1.594 -9.430 1.00 0.73 C ATOM 941 CE LYS A 57 12.695 0.679 -9.846 1.00 0.67 C ATOM 942 NZ LYS A 57 14.020 1.348 -9.733 1.00 1.32 N ATOM 0 H LYS A 57 9.367 -3.305 -9.266 1.00 0.24 H new ATOM 0 HA LYS A 57 9.542 -1.120 -7.372 1.00 0.23 H new ATOM 0 HB2 LYS A 57 10.764 -0.816 -9.907 1.00 0.29 H new ATOM 0 HB3 LYS A 57 9.215 -0.008 -10.045 1.00 0.29 H new ATOM 0 HG2 LYS A 57 9.715 1.535 -8.329 1.00 0.54 H new ATOM 0 HG3 LYS A 57 10.984 0.530 -7.657 1.00 0.54 H new ATOM 0 HD2 LYS A 57 11.076 2.005 -10.318 1.00 0.73 H new ATOM 0 HD3 LYS A 57 11.953 2.436 -8.863 1.00 0.73 H new ATOM 0 HE2 LYS A 57 12.687 -0.216 -9.223 1.00 0.67 H new ATOM 0 HE3 LYS A 57 12.540 0.353 -10.875 1.00 0.67 H new ATOM 0 HZ1 LYS A 57 14.768 0.688 -10.027 1.00 1.32 H new ATOM 0 HZ2 LYS A 57 14.038 2.188 -10.347 1.00 1.32 H new ATOM 0 HZ3 LYS A 57 14.180 1.636 -8.747 1.00 1.32 H new ATOM 956 N TYR A 58 7.098 -0.775 -7.712 1.00 0.23 N ATOM 957 CA TYR A 58 5.642 -0.746 -7.794 1.00 0.28 C ATOM 958 C TYR A 58 5.102 0.654 -7.527 1.00 0.23 C ATOM 959 O TYR A 58 5.257 1.190 -6.430 1.00 0.23 O ATOM 960 CB TYR A 58 5.016 -1.731 -6.797 1.00 0.37 C ATOM 961 CG TYR A 58 5.914 -2.885 -6.411 1.00 0.39 C ATOM 962 CD1 TYR A 58 6.371 -3.783 -7.367 1.00 0.43 C ATOM 963 CD2 TYR A 58 6.307 -3.073 -5.093 1.00 0.40 C ATOM 964 CE1 TYR A 58 7.193 -4.838 -7.020 1.00 0.47 C ATOM 965 CE2 TYR A 58 7.129 -4.125 -4.737 1.00 0.44 C ATOM 966 CZ TYR A 58 7.564 -5.007 -5.700 1.00 0.46 C ATOM 967 OH TYR A 58 8.387 -6.053 -5.352 1.00 0.51 O ATOM 0 H TYR A 58 7.488 -0.259 -6.924 1.00 0.23 H new ATOM 0 HA TYR A 58 5.370 -1.042 -8.807 1.00 0.28 H new ATOM 0 HB2 TYR A 58 4.736 -1.187 -5.895 1.00 0.37 H new ATOM 0 HB3 TYR A 58 4.097 -2.130 -7.227 1.00 0.37 H new ATOM 0 HD1 TYR A 58 6.079 -3.654 -8.399 1.00 0.43 H new ATOM 0 HD2 TYR A 58 5.965 -2.386 -4.333 1.00 0.40 H new ATOM 0 HE1 TYR A 58 7.543 -5.526 -7.775 1.00 0.47 H new ATOM 0 HE2 TYR A 58 7.429 -4.255 -3.708 1.00 0.44 H new ATOM 0 HH TYR A 58 8.615 -6.570 -6.153 1.00 0.51 H new ATOM 977 N VAL A 59 4.451 1.231 -8.529 1.00 0.27 N ATOM 978 CA VAL A 59 3.849 2.549 -8.385 1.00 0.26 C ATOM 979 C VAL A 59 2.349 2.419 -8.157 1.00 0.28 C ATOM 980 O VAL A 59 1.619 1.940 -9.025 1.00 0.37 O ATOM 981 CB VAL A 59 4.102 3.429 -9.623 1.00 0.37 C ATOM 982 CG1 VAL A 59 5.595 3.606 -9.855 1.00 1.24 C ATOM 983 CG2 VAL A 59 3.431 2.834 -10.850 1.00 0.47 C ATOM 0 H VAL A 59 4.327 0.807 -9.449 1.00 0.27 H new ATOM 0 HA VAL A 59 4.315 3.028 -7.524 1.00 0.26 H new ATOM 0 HB VAL A 59 3.666 4.412 -9.442 1.00 0.37 H new ATOM 0 HG11 VAL A 59 5.755 4.231 -10.734 1.00 1.24 H new ATOM 0 HG12 VAL A 59 6.045 4.083 -8.984 1.00 1.24 H new ATOM 0 HG13 VAL A 59 6.057 2.631 -10.014 1.00 1.24 H new ATOM 0 HG21 VAL A 59 3.622 3.471 -11.714 1.00 0.47 H new ATOM 0 HG22 VAL A 59 3.833 1.838 -11.037 1.00 0.47 H new ATOM 0 HG23 VAL A 59 2.357 2.766 -10.680 1.00 0.47 H new ATOM 993 N ILE A 60 1.894 2.833 -6.979 1.00 0.27 N ATOM 994 CA ILE A 60 0.482 2.733 -6.633 1.00 0.33 C ATOM 995 C ILE A 60 -0.110 4.099 -6.314 1.00 0.29 C ATOM 996 O ILE A 60 0.383 4.812 -5.440 1.00 0.40 O ATOM 997 CB ILE A 60 0.267 1.802 -5.427 1.00 0.42 C ATOM 998 CG1 ILE A 60 1.267 2.129 -4.317 1.00 0.43 C ATOM 999 CG2 ILE A 60 0.397 0.349 -5.852 1.00 0.52 C ATOM 1000 CD1 ILE A 60 0.691 1.995 -2.925 1.00 0.94 C ATOM 0 H ILE A 60 2.481 3.240 -6.250 1.00 0.27 H new ATOM 0 HA ILE A 60 -0.025 2.317 -7.504 1.00 0.33 H new ATOM 0 HB ILE A 60 -0.740 1.959 -5.040 1.00 0.42 H new ATOM 0 HG12 ILE A 60 2.129 1.468 -4.410 1.00 0.43 H new ATOM 0 HG13 ILE A 60 1.630 3.148 -4.455 1.00 0.43 H new ATOM 0 HG21 ILE A 60 0.242 -0.298 -4.988 1.00 0.52 H new ATOM 0 HG22 ILE A 60 -0.351 0.124 -6.612 1.00 0.52 H new ATOM 0 HG23 ILE A 60 1.393 0.177 -6.261 1.00 0.52 H new ATOM 0 HD11 ILE A 60 1.456 2.242 -2.189 1.00 0.94 H new ATOM 0 HD12 ILE A 60 -0.153 2.676 -2.813 1.00 0.94 H new ATOM 0 HD13 ILE A 60 0.354 0.970 -2.768 1.00 0.94 H new ATOM 1012 N GLU A 61 -1.159 4.471 -7.043 1.00 0.26 N ATOM 1013 CA GLU A 61 -1.808 5.754 -6.830 1.00 0.24 C ATOM 1014 C GLU A 61 -3.324 5.645 -6.899 1.00 0.23 C ATOM 1015 O GLU A 61 -3.881 5.027 -7.806 1.00 0.41 O ATOM 1016 CB GLU A 61 -1.316 6.773 -7.857 1.00 0.39 C ATOM 1017 CG GLU A 61 -1.934 8.149 -7.683 1.00 0.41 C ATOM 1018 CD GLU A 61 -1.761 9.027 -8.907 1.00 0.47 C ATOM 1019 OE1 GLU A 61 -1.287 8.514 -9.943 1.00 0.57 O ATOM 1020 OE2 GLU A 61 -2.098 10.227 -8.830 1.00 0.79 O ATOM 0 H GLU A 61 -1.573 3.903 -7.782 1.00 0.26 H new ATOM 0 HA GLU A 61 -1.543 6.088 -5.827 1.00 0.24 H new ATOM 0 HB2 GLU A 61 -0.232 6.858 -7.784 1.00 0.39 H new ATOM 0 HB3 GLU A 61 -1.540 6.406 -8.859 1.00 0.39 H new ATOM 0 HG2 GLU A 61 -2.997 8.041 -7.466 1.00 0.41 H new ATOM 0 HG3 GLU A 61 -1.481 8.640 -6.822 1.00 0.41 H new ATOM 1027 N LYS A 62 -3.977 6.281 -5.939 1.00 0.19 N ATOM 1028 CA LYS A 62 -5.429 6.343 -5.886 1.00 0.25 C ATOM 1029 C LYS A 62 -6.103 4.975 -5.990 1.00 0.28 C ATOM 1030 O LYS A 62 -6.072 4.323 -7.033 1.00 0.41 O ATOM 1031 CB LYS A 62 -5.960 7.251 -6.998 1.00 0.40 C ATOM 1032 CG LYS A 62 -7.114 8.143 -6.562 1.00 0.50 C ATOM 1033 CD LYS A 62 -8.088 7.408 -5.648 1.00 0.57 C ATOM 1034 CE LYS A 62 -9.308 8.256 -5.342 1.00 0.97 C ATOM 1035 NZ LYS A 62 -10.424 7.446 -4.780 1.00 0.82 N ATOM 0 H LYS A 62 -3.514 6.770 -5.173 1.00 0.19 H new ATOM 0 HA LYS A 62 -5.677 6.749 -4.906 1.00 0.25 H new ATOM 0 HB2 LYS A 62 -5.146 7.878 -7.363 1.00 0.40 H new ATOM 0 HB3 LYS A 62 -6.286 6.633 -7.835 1.00 0.40 H new ATOM 0 HG2 LYS A 62 -6.721 9.018 -6.045 1.00 0.50 H new ATOM 0 HG3 LYS A 62 -7.645 8.505 -7.442 1.00 0.50 H new ATOM 0 HD2 LYS A 62 -8.400 6.476 -6.120 1.00 0.57 H new ATOM 0 HD3 LYS A 62 -7.586 7.141 -4.718 1.00 0.57 H new ATOM 0 HE2 LYS A 62 -9.037 9.039 -4.634 1.00 0.97 H new ATOM 0 HE3 LYS A 62 -9.643 8.752 -6.253 1.00 0.97 H new ATOM 0 HZ1 LYS A 62 -11.238 8.064 -4.585 1.00 0.82 H new ATOM 0 HZ2 LYS A 62 -10.701 6.714 -5.465 1.00 0.82 H new ATOM 0 HZ3 LYS A 62 -10.114 6.993 -3.897 1.00 0.82 H new ATOM 1049 N GLY A 63 -6.795 4.611 -4.917 1.00 0.30 N ATOM 1050 CA GLY A 63 -7.583 3.386 -4.882 1.00 0.39 C ATOM 1051 C GLY A 63 -6.935 2.196 -5.561 1.00 0.39 C ATOM 1052 O GLY A 63 -7.468 1.665 -6.535 1.00 0.68 O ATOM 0 H GLY A 63 -6.826 5.152 -4.053 1.00 0.30 H new ATOM 0 HA2 GLY A 63 -7.783 3.129 -3.842 1.00 0.39 H new ATOM 0 HA3 GLY A 63 -8.547 3.576 -5.355 1.00 0.39 H new ATOM 1056 N ASP A 64 -5.817 1.743 -5.015 1.00 0.33 N ATOM 1057 CA ASP A 64 -5.139 0.558 -5.528 1.00 0.35 C ATOM 1058 C ASP A 64 -4.449 -0.192 -4.394 1.00 0.32 C ATOM 1059 O ASP A 64 -3.643 0.380 -3.659 1.00 0.49 O ATOM 1060 CB ASP A 64 -4.131 0.940 -6.609 1.00 0.41 C ATOM 1061 CG ASP A 64 -3.120 1.954 -6.127 1.00 1.12 C ATOM 1062 OD1 ASP A 64 -3.340 2.553 -5.053 1.00 2.00 O ATOM 1063 OD2 ASP A 64 -2.107 2.152 -6.823 1.00 1.51 O ATOM 0 H ASP A 64 -5.358 2.178 -4.215 1.00 0.33 H new ATOM 0 HA ASP A 64 -5.885 -0.099 -5.974 1.00 0.35 H new ATOM 0 HB2 ASP A 64 -3.609 0.045 -6.947 1.00 0.41 H new ATOM 0 HB3 ASP A 64 -4.663 1.344 -7.471 1.00 0.41 H new ATOM 1068 N LEU A 65 -4.784 -1.469 -4.245 1.00 0.29 N ATOM 1069 CA LEU A 65 -4.215 -2.282 -3.177 1.00 0.26 C ATOM 1070 C LEU A 65 -3.110 -3.199 -3.695 1.00 0.24 C ATOM 1071 O LEU A 65 -3.145 -3.656 -4.837 1.00 0.27 O ATOM 1072 CB LEU A 65 -5.302 -3.112 -2.493 1.00 0.31 C ATOM 1073 CG LEU A 65 -6.529 -3.431 -3.347 1.00 0.53 C ATOM 1074 CD1 LEU A 65 -6.134 -4.274 -4.551 1.00 0.37 C ATOM 1075 CD2 LEU A 65 -7.577 -4.144 -2.508 1.00 0.47 C ATOM 0 H LEU A 65 -5.444 -1.961 -4.847 1.00 0.29 H new ATOM 0 HA LEU A 65 -3.776 -1.600 -2.449 1.00 0.26 H new ATOM 0 HB2 LEU A 65 -4.860 -4.051 -2.160 1.00 0.31 H new ATOM 0 HB3 LEU A 65 -5.632 -2.580 -1.601 1.00 0.31 H new ATOM 0 HG LEU A 65 -6.956 -2.498 -3.713 1.00 0.53 H new ATOM 0 HD11 LEU A 65 -7.019 -4.492 -5.148 1.00 0.37 H new ATOM 0 HD12 LEU A 65 -5.413 -3.726 -5.158 1.00 0.37 H new ATOM 0 HD13 LEU A 65 -5.687 -5.208 -4.210 1.00 0.37 H new ATOM 0 HD21 LEU A 65 -8.447 -4.367 -3.125 1.00 0.47 H new ATOM 0 HD22 LEU A 65 -7.161 -5.073 -2.118 1.00 0.47 H new ATOM 0 HD23 LEU A 65 -7.876 -3.504 -1.678 1.00 0.47 H new ATOM 1087 N VAL A 66 -2.128 -3.457 -2.837 1.00 0.22 N ATOM 1088 CA VAL A 66 -0.994 -4.303 -3.187 1.00 0.24 C ATOM 1089 C VAL A 66 -0.759 -5.379 -2.128 1.00 0.22 C ATOM 1090 O VAL A 66 -1.056 -5.181 -0.950 1.00 0.24 O ATOM 1091 CB VAL A 66 0.289 -3.463 -3.340 1.00 0.29 C ATOM 1092 CG1 VAL A 66 1.486 -4.345 -3.664 1.00 0.54 C ATOM 1093 CG2 VAL A 66 0.097 -2.400 -4.406 1.00 0.30 C ATOM 0 H VAL A 66 -2.096 -3.088 -1.887 1.00 0.22 H new ATOM 0 HA VAL A 66 -1.231 -4.783 -4.137 1.00 0.24 H new ATOM 0 HB VAL A 66 0.490 -2.969 -2.389 1.00 0.29 H new ATOM 0 HG11 VAL A 66 2.377 -3.726 -3.766 1.00 0.54 H new ATOM 0 HG12 VAL A 66 1.635 -5.066 -2.860 1.00 0.54 H new ATOM 0 HG13 VAL A 66 1.304 -4.876 -4.598 1.00 0.54 H new ATOM 0 HG21 VAL A 66 1.011 -1.814 -4.504 1.00 0.30 H new ATOM 0 HG22 VAL A 66 -0.132 -2.877 -5.359 1.00 0.30 H new ATOM 0 HG23 VAL A 66 -0.726 -1.744 -4.122 1.00 0.30 H new ATOM 1103 N THR A 67 -0.222 -6.516 -2.559 1.00 0.24 N ATOM 1104 CA THR A 67 0.099 -7.607 -1.646 1.00 0.24 C ATOM 1105 C THR A 67 1.587 -7.602 -1.341 1.00 0.27 C ATOM 1106 O THR A 67 2.389 -7.132 -2.146 1.00 0.32 O ATOM 1107 CB THR A 67 -0.307 -8.953 -2.250 1.00 0.22 C ATOM 1108 OG1 THR A 67 -1.707 -9.005 -2.463 1.00 0.29 O ATOM 1109 CG2 THR A 67 0.073 -10.136 -1.388 1.00 0.25 C ATOM 0 H THR A 67 0.000 -6.706 -3.536 1.00 0.24 H new ATOM 0 HA THR A 67 -0.459 -7.462 -0.721 1.00 0.24 H new ATOM 0 HB THR A 67 0.238 -9.023 -3.191 1.00 0.22 H new ATOM 0 HG1 THR A 67 -2.066 -9.833 -2.080 1.00 0.29 H new ATOM 0 HG21 THR A 67 -0.244 -11.058 -1.875 1.00 0.25 H new ATOM 0 HG22 THR A 67 1.154 -10.152 -1.249 1.00 0.25 H new ATOM 0 HG23 THR A 67 -0.417 -10.051 -0.418 1.00 0.25 H new ATOM 1117 N PHE A 68 1.960 -8.109 -0.176 1.00 0.31 N ATOM 1118 CA PHE A 68 3.358 -8.119 0.219 1.00 0.39 C ATOM 1119 C PHE A 68 3.763 -9.475 0.807 1.00 0.37 C ATOM 1120 O PHE A 68 3.029 -10.060 1.604 1.00 0.40 O ATOM 1121 CB PHE A 68 3.613 -6.992 1.221 1.00 0.55 C ATOM 1122 CG PHE A 68 3.393 -5.623 0.644 1.00 0.49 C ATOM 1123 CD1 PHE A 68 3.884 -5.294 -0.609 1.00 0.53 C ATOM 1124 CD2 PHE A 68 2.675 -4.669 1.349 1.00 0.62 C ATOM 1125 CE1 PHE A 68 3.675 -4.036 -1.143 1.00 0.55 C ATOM 1126 CE2 PHE A 68 2.462 -3.410 0.821 1.00 0.67 C ATOM 1127 CZ PHE A 68 2.963 -3.093 -0.426 1.00 0.57 C ATOM 0 H PHE A 68 1.320 -8.515 0.506 1.00 0.31 H new ATOM 0 HA PHE A 68 3.972 -7.956 -0.667 1.00 0.39 H new ATOM 0 HB2 PHE A 68 2.958 -7.125 2.082 1.00 0.55 H new ATOM 0 HB3 PHE A 68 4.638 -7.065 1.586 1.00 0.55 H new ATOM 0 HD1 PHE A 68 4.437 -6.029 -1.175 1.00 0.53 H new ATOM 0 HD2 PHE A 68 2.277 -4.913 2.323 1.00 0.62 H new ATOM 0 HE1 PHE A 68 4.067 -3.791 -2.119 1.00 0.55 H new ATOM 0 HE2 PHE A 68 1.905 -2.675 1.383 1.00 0.67 H new ATOM 0 HZ PHE A 68 2.799 -2.109 -0.841 1.00 0.57 H new ATOM 1137 N PRO A 69 4.938 -9.997 0.403 1.00 0.39 N ATOM 1138 CA PRO A 69 5.441 -11.297 0.849 1.00 0.43 C ATOM 1139 C PRO A 69 6.366 -11.204 2.049 1.00 0.48 C ATOM 1140 O PRO A 69 7.416 -10.565 1.974 1.00 0.63 O ATOM 1141 CB PRO A 69 6.241 -11.751 -0.357 1.00 0.50 C ATOM 1142 CG PRO A 69 6.834 -10.492 -0.889 1.00 0.50 C ATOM 1143 CD PRO A 69 5.860 -9.382 -0.566 1.00 0.43 C ATOM 0 HA PRO A 69 4.634 -11.959 1.164 1.00 0.43 H new ATOM 0 HB2 PRO A 69 7.012 -12.469 -0.078 1.00 0.50 H new ATOM 0 HB3 PRO A 69 5.606 -12.237 -1.097 1.00 0.50 H new ATOM 0 HG2 PRO A 69 7.805 -10.299 -0.433 1.00 0.50 H new ATOM 0 HG3 PRO A 69 6.995 -10.565 -1.965 1.00 0.50 H new ATOM 0 HD2 PRO A 69 6.367 -8.515 -0.142 1.00 0.43 H new ATOM 0 HD3 PRO A 69 5.334 -9.039 -1.457 1.00 0.43 H new ATOM 1151 N LYS A 70 5.998 -11.902 3.124 1.00 0.44 N ATOM 1152 CA LYS A 70 6.775 -11.920 4.378 1.00 0.49 C ATOM 1153 C LYS A 70 8.280 -11.767 4.136 1.00 0.51 C ATOM 1154 O LYS A 70 8.920 -12.645 3.559 1.00 0.69 O ATOM 1155 CB LYS A 70 6.509 -13.217 5.146 1.00 0.61 C ATOM 1156 CG LYS A 70 6.881 -13.136 6.618 1.00 0.82 C ATOM 1157 CD LYS A 70 6.113 -14.154 7.444 1.00 0.78 C ATOM 1158 CE LYS A 70 6.859 -14.514 8.719 1.00 1.10 C ATOM 1159 NZ LYS A 70 8.113 -15.265 8.436 1.00 1.62 N ATOM 0 H LYS A 70 5.154 -12.473 3.157 1.00 0.44 H new ATOM 0 HA LYS A 70 6.447 -11.064 4.967 1.00 0.49 H new ATOM 0 HB2 LYS A 70 5.453 -13.471 5.060 1.00 0.61 H new ATOM 0 HB3 LYS A 70 7.071 -14.027 4.681 1.00 0.61 H new ATOM 0 HG2 LYS A 70 7.952 -13.306 6.734 1.00 0.82 H new ATOM 0 HG3 LYS A 70 6.675 -12.133 6.992 1.00 0.82 H new ATOM 0 HD2 LYS A 70 5.131 -13.753 7.696 1.00 0.78 H new ATOM 0 HD3 LYS A 70 5.947 -15.054 6.852 1.00 0.78 H new ATOM 0 HE2 LYS A 70 7.097 -13.604 9.269 1.00 1.10 H new ATOM 0 HE3 LYS A 70 6.213 -15.114 9.360 1.00 1.10 H new ATOM 0 HZ1 LYS A 70 8.374 -15.831 9.269 1.00 1.62 H new ATOM 0 HZ2 LYS A 70 7.964 -15.895 7.622 1.00 1.62 H new ATOM 0 HZ3 LYS A 70 8.878 -14.594 8.219 1.00 1.62 H new ATOM 1173 N GLY A 71 8.825 -10.628 4.561 1.00 0.46 N ATOM 1174 CA GLY A 71 10.243 -10.361 4.377 1.00 0.46 C ATOM 1175 C GLY A 71 10.498 -9.101 3.564 1.00 0.36 C ATOM 1176 O GLY A 71 11.517 -8.433 3.742 1.00 0.36 O ATOM 0 H GLY A 71 8.308 -9.884 5.030 1.00 0.46 H new ATOM 0 HA2 GLY A 71 10.720 -10.263 5.352 1.00 0.46 H new ATOM 0 HA3 GLY A 71 10.708 -11.212 3.878 1.00 0.46 H new ATOM 1180 N LEU A 72 9.561 -8.777 2.679 1.00 0.36 N ATOM 1181 CA LEU A 72 9.667 -7.607 1.804 1.00 0.34 C ATOM 1182 C LEU A 72 10.309 -6.398 2.498 1.00 0.31 C ATOM 1183 O LEU A 72 9.857 -5.948 3.551 1.00 0.60 O ATOM 1184 CB LEU A 72 8.265 -7.263 1.276 1.00 0.43 C ATOM 1185 CG LEU A 72 8.014 -5.822 0.807 1.00 0.51 C ATOM 1186 CD1 LEU A 72 9.233 -5.245 0.098 1.00 1.13 C ATOM 1187 CD2 LEU A 72 6.811 -5.795 -0.125 1.00 1.08 C ATOM 0 H LEU A 72 8.705 -9.316 2.545 1.00 0.36 H new ATOM 0 HA LEU A 72 10.331 -7.857 0.976 1.00 0.34 H new ATOM 0 HB2 LEU A 72 8.047 -7.930 0.442 1.00 0.43 H new ATOM 0 HB3 LEU A 72 7.545 -7.490 2.062 1.00 0.43 H new ATOM 0 HG LEU A 72 7.817 -5.206 1.685 1.00 0.51 H new ATOM 0 HD11 LEU A 72 9.020 -4.225 -0.220 1.00 1.13 H new ATOM 0 HD12 LEU A 72 10.083 -5.242 0.780 1.00 1.13 H new ATOM 0 HD13 LEU A 72 9.469 -5.855 -0.774 1.00 1.13 H new ATOM 0 HD21 LEU A 72 6.632 -4.773 -0.458 1.00 1.08 H new ATOM 0 HD22 LEU A 72 7.006 -6.430 -0.989 1.00 1.08 H new ATOM 0 HD23 LEU A 72 5.932 -6.163 0.404 1.00 1.08 H new ATOM 1199 N ARG A 73 11.352 -5.864 1.857 1.00 0.26 N ATOM 1200 CA ARG A 73 12.045 -4.663 2.324 1.00 0.23 C ATOM 1201 C ARG A 73 12.192 -3.674 1.162 1.00 0.20 C ATOM 1202 O ARG A 73 12.707 -4.028 0.103 1.00 0.24 O ATOM 1203 CB ARG A 73 13.421 -5.020 2.891 1.00 0.27 C ATOM 1204 CG ARG A 73 13.849 -4.136 4.050 1.00 0.43 C ATOM 1205 CD ARG A 73 15.346 -4.225 4.296 1.00 0.68 C ATOM 1206 NE ARG A 73 15.746 -3.514 5.507 1.00 1.54 N ATOM 1207 CZ ARG A 73 16.881 -3.749 6.157 1.00 2.09 C ATOM 1208 NH1 ARG A 73 17.724 -4.671 5.713 1.00 2.40 N ATOM 1209 NH2 ARG A 73 17.175 -3.061 7.252 1.00 2.73 N ATOM 0 H ARG A 73 11.740 -6.254 0.998 1.00 0.26 H new ATOM 0 HA ARG A 73 11.458 -4.203 3.119 1.00 0.23 H new ATOM 0 HB2 ARG A 73 13.410 -6.059 3.222 1.00 0.27 H new ATOM 0 HB3 ARG A 73 14.163 -4.947 2.096 1.00 0.27 H new ATOM 0 HG2 ARG A 73 13.575 -3.102 3.841 1.00 0.43 H new ATOM 0 HG3 ARG A 73 13.313 -4.432 4.952 1.00 0.43 H new ATOM 0 HD2 ARG A 73 15.638 -5.272 4.377 1.00 0.68 H new ATOM 0 HD3 ARG A 73 15.879 -3.811 3.440 1.00 0.68 H new ATOM 0 HE ARG A 73 15.120 -2.798 5.874 1.00 1.54 H new ATOM 0 HH11 ARG A 73 17.502 -5.202 4.871 1.00 2.40 H new ATOM 0 HH12 ARG A 73 18.595 -4.850 6.214 1.00 2.40 H new ATOM 0 HH21 ARG A 73 16.530 -2.350 7.596 1.00 2.73 H new ATOM 0 HH22 ARG A 73 18.047 -3.243 7.750 1.00 2.73 H new ATOM 1223 N CYS A 74 11.680 -2.459 1.340 1.00 0.20 N ATOM 1224 CA CYS A 74 11.699 -1.452 0.271 1.00 0.22 C ATOM 1225 C CYS A 74 11.728 -0.027 0.829 1.00 0.24 C ATOM 1226 O CYS A 74 11.468 0.195 2.004 1.00 0.31 O ATOM 1227 CB CYS A 74 10.489 -1.656 -0.675 1.00 0.27 C ATOM 1228 SG CYS A 74 9.123 -0.463 -0.517 1.00 0.63 S ATOM 0 H CYS A 74 11.248 -2.144 2.209 1.00 0.20 H new ATOM 0 HA CYS A 74 12.618 -1.587 -0.300 1.00 0.22 H new ATOM 0 HB2 CYS A 74 10.851 -1.626 -1.703 1.00 0.27 H new ATOM 0 HB3 CYS A 74 10.089 -2.656 -0.507 1.00 0.27 H new ATOM 0 HG CYS A 74 8.207 -0.953 0.265 1.00 0.63 H new ATOM 1234 N ARG A 75 12.067 0.933 -0.023 1.00 0.25 N ATOM 1235 CA ARG A 75 12.021 2.333 0.373 1.00 0.28 C ATOM 1236 C ARG A 75 10.758 2.997 -0.182 1.00 0.31 C ATOM 1237 O ARG A 75 10.542 3.023 -1.394 1.00 0.37 O ATOM 1238 CB ARG A 75 13.263 3.077 -0.118 1.00 0.33 C ATOM 1239 CG ARG A 75 13.575 4.330 0.685 1.00 0.54 C ATOM 1240 CD ARG A 75 12.773 5.525 0.198 1.00 0.99 C ATOM 1241 NE ARG A 75 13.426 6.207 -0.916 1.00 1.50 N ATOM 1242 CZ ARG A 75 14.481 7.003 -0.776 1.00 1.80 C ATOM 1243 NH1 ARG A 75 15.000 7.214 0.426 1.00 2.25 N ATOM 1244 NH2 ARG A 75 15.018 7.588 -1.839 1.00 2.32 N ATOM 0 H ARG A 75 12.373 0.770 -0.982 1.00 0.25 H new ATOM 0 HA ARG A 75 11.999 2.380 1.462 1.00 0.28 H new ATOM 0 HB2 ARG A 75 14.120 2.405 -0.076 1.00 0.33 H new ATOM 0 HB3 ARG A 75 13.124 3.350 -1.164 1.00 0.33 H new ATOM 0 HG2 ARG A 75 13.358 4.151 1.738 1.00 0.54 H new ATOM 0 HG3 ARG A 75 14.640 4.553 0.613 1.00 0.54 H new ATOM 0 HD2 ARG A 75 11.781 5.194 -0.111 1.00 0.99 H new ATOM 0 HD3 ARG A 75 12.633 6.227 1.020 1.00 0.99 H new ATOM 0 HE ARG A 75 13.051 6.064 -1.854 1.00 1.50 H new ATOM 0 HH11 ARG A 75 14.589 6.765 1.245 1.00 2.25 H new ATOM 0 HH12 ARG A 75 15.810 7.825 0.532 1.00 2.25 H new ATOM 0 HH21 ARG A 75 14.621 7.427 -2.765 1.00 2.32 H new ATOM 0 HH22 ARG A 75 15.828 8.199 -1.730 1.00 2.32 H new ATOM 1258 N TRP A 76 9.940 3.547 0.712 1.00 0.41 N ATOM 1259 CA TRP A 76 8.702 4.223 0.322 1.00 0.48 C ATOM 1260 C TRP A 76 8.970 5.666 -0.075 1.00 0.38 C ATOM 1261 O TRP A 76 9.863 6.315 0.470 1.00 0.49 O ATOM 1262 CB TRP A 76 7.692 4.230 1.476 1.00 0.72 C ATOM 1263 CG TRP A 76 7.039 2.911 1.741 1.00 0.63 C ATOM 1264 CD1 TRP A 76 7.273 2.092 2.803 1.00 0.97 C ATOM 1265 CD2 TRP A 76 5.995 2.293 0.979 1.00 0.89 C ATOM 1266 NE1 TRP A 76 6.473 0.979 2.728 1.00 1.28 N ATOM 1267 CE2 TRP A 76 5.675 1.081 1.620 1.00 1.28 C ATOM 1268 CE3 TRP A 76 5.312 2.636 -0.190 1.00 1.19 C ATOM 1269 CZ2 TRP A 76 4.702 0.213 1.131 1.00 1.78 C ATOM 1270 CZ3 TRP A 76 4.344 1.774 -0.672 1.00 1.71 C ATOM 1271 CH2 TRP A 76 4.049 0.574 -0.015 1.00 1.95 C ATOM 0 H TRP A 76 10.112 3.538 1.717 1.00 0.41 H new ATOM 0 HA TRP A 76 8.295 3.673 -0.526 1.00 0.48 H new ATOM 0 HB2 TRP A 76 8.199 4.558 2.383 1.00 0.72 H new ATOM 0 HB3 TRP A 76 6.918 4.967 1.260 1.00 0.72 H new ATOM 0 HD1 TRP A 76 7.985 2.289 3.591 1.00 0.97 H new ATOM 0 HE1 TRP A 76 6.473 0.203 3.390 1.00 1.28 H new ATOM 0 HE3 TRP A 76 5.536 3.557 -0.708 1.00 1.19 H new ATOM 0 HZ2 TRP A 76 4.471 -0.712 1.639 1.00 1.78 H new ATOM 0 HZ3 TRP A 76 3.806 2.032 -1.572 1.00 1.71 H new ATOM 0 HH2 TRP A 76 3.291 -0.080 -0.421 1.00 1.95 H new ATOM 1282 N LYS A 77 8.153 6.184 -0.981 1.00 0.35 N ATOM 1283 CA LYS A 77 8.263 7.577 -1.395 1.00 0.32 C ATOM 1284 C LYS A 77 6.911 8.090 -1.867 1.00 0.28 C ATOM 1285 O LYS A 77 6.417 7.683 -2.919 1.00 0.37 O ATOM 1286 CB LYS A 77 9.305 7.760 -2.511 1.00 0.42 C ATOM 1287 CG LYS A 77 10.135 6.523 -2.819 1.00 0.62 C ATOM 1288 CD LYS A 77 10.715 6.581 -4.223 1.00 0.67 C ATOM 1289 CE LYS A 77 11.494 5.321 -4.561 1.00 0.84 C ATOM 1290 NZ LYS A 77 10.857 4.102 -3.988 1.00 1.58 N ATOM 0 H LYS A 77 7.408 5.663 -1.443 1.00 0.35 H new ATOM 0 HA LYS A 77 8.593 8.152 -0.530 1.00 0.32 H new ATOM 0 HB2 LYS A 77 8.791 8.071 -3.421 1.00 0.42 H new ATOM 0 HB3 LYS A 77 9.977 8.571 -2.231 1.00 0.42 H new ATOM 0 HG2 LYS A 77 10.943 6.435 -2.093 1.00 0.62 H new ATOM 0 HG3 LYS A 77 9.515 5.632 -2.716 1.00 0.62 H new ATOM 0 HD2 LYS A 77 9.909 6.715 -4.945 1.00 0.67 H new ATOM 0 HD3 LYS A 77 11.369 7.448 -4.311 1.00 0.67 H new ATOM 0 HE2 LYS A 77 11.565 5.218 -5.644 1.00 0.84 H new ATOM 0 HE3 LYS A 77 12.512 5.411 -4.182 1.00 0.84 H new ATOM 0 HZ1 LYS A 77 11.258 3.256 -4.440 1.00 1.58 H new ATOM 0 HZ2 LYS A 77 11.036 4.065 -2.964 1.00 1.58 H new ATOM 0 HZ3 LYS A 77 9.832 4.133 -4.159 1.00 1.58 H new ATOM 1304 N VAL A 78 6.322 8.992 -1.092 1.00 0.28 N ATOM 1305 CA VAL A 78 5.037 9.566 -1.454 1.00 0.27 C ATOM 1306 C VAL A 78 5.227 10.958 -2.050 1.00 0.25 C ATOM 1307 O VAL A 78 5.828 11.834 -1.432 1.00 0.35 O ATOM 1308 CB VAL A 78 4.056 9.596 -0.263 1.00 0.39 C ATOM 1309 CG1 VAL A 78 3.996 8.233 0.407 1.00 0.58 C ATOM 1310 CG2 VAL A 78 4.436 10.660 0.745 1.00 0.91 C ATOM 0 H VAL A 78 6.712 9.338 -0.215 1.00 0.28 H new ATOM 0 HA VAL A 78 4.589 8.922 -2.211 1.00 0.27 H new ATOM 0 HB VAL A 78 3.069 9.845 -0.653 1.00 0.39 H new ATOM 0 HG11 VAL A 78 3.300 8.270 1.245 1.00 0.58 H new ATOM 0 HG12 VAL A 78 3.658 7.488 -0.313 1.00 0.58 H new ATOM 0 HG13 VAL A 78 4.987 7.962 0.770 1.00 0.58 H new ATOM 0 HG21 VAL A 78 3.723 10.652 1.569 1.00 0.91 H new ATOM 0 HG22 VAL A 78 5.436 10.458 1.128 1.00 0.91 H new ATOM 0 HG23 VAL A 78 4.423 11.638 0.264 1.00 0.91 H new ATOM 1320 N LEU A 79 4.796 11.121 -3.295 1.00 0.21 N ATOM 1321 CA LEU A 79 4.980 12.375 -4.017 1.00 0.21 C ATOM 1322 C LEU A 79 3.932 13.413 -3.625 1.00 0.21 C ATOM 1323 O LEU A 79 4.132 14.611 -3.823 1.00 0.39 O ATOM 1324 CB LEU A 79 4.921 12.120 -5.524 1.00 0.24 C ATOM 1325 CG LEU A 79 6.051 11.249 -6.081 1.00 0.44 C ATOM 1326 CD1 LEU A 79 6.026 9.863 -5.455 1.00 0.51 C ATOM 1327 CD2 LEU A 79 5.949 11.153 -7.595 1.00 0.38 C ATOM 0 H LEU A 79 4.314 10.397 -3.828 1.00 0.21 H new ATOM 0 HA LEU A 79 5.959 12.773 -3.749 1.00 0.21 H new ATOM 0 HB2 LEU A 79 3.968 11.646 -5.759 1.00 0.24 H new ATOM 0 HB3 LEU A 79 4.935 13.080 -6.040 1.00 0.24 H new ATOM 0 HG LEU A 79 7.001 11.718 -5.826 1.00 0.44 H new ATOM 0 HD11 LEU A 79 6.838 9.263 -5.867 1.00 0.51 H new ATOM 0 HD12 LEU A 79 6.150 9.949 -4.375 1.00 0.51 H new ATOM 0 HD13 LEU A 79 5.073 9.382 -5.674 1.00 0.51 H new ATOM 0 HD21 LEU A 79 6.759 10.531 -7.976 1.00 0.38 H new ATOM 0 HD22 LEU A 79 4.992 10.709 -7.868 1.00 0.38 H new ATOM 0 HD23 LEU A 79 6.023 12.150 -8.029 1.00 0.38 H new ATOM 1339 N GLU A 80 2.820 12.951 -3.069 1.00 0.18 N ATOM 1340 CA GLU A 80 1.745 13.846 -2.658 1.00 0.18 C ATOM 1341 C GLU A 80 1.065 13.332 -1.397 1.00 0.16 C ATOM 1342 O GLU A 80 1.101 12.134 -1.113 1.00 0.19 O ATOM 1343 CB GLU A 80 0.716 13.976 -3.780 1.00 0.24 C ATOM 1344 CG GLU A 80 1.115 14.961 -4.867 1.00 0.93 C ATOM 1345 CD GLU A 80 0.225 16.188 -4.898 1.00 1.67 C ATOM 1346 OE1 GLU A 80 -0.937 16.089 -4.450 1.00 2.16 O ATOM 1347 OE2 GLU A 80 0.689 17.248 -5.368 1.00 2.24 O ATOM 0 H GLU A 80 2.638 11.963 -2.892 1.00 0.18 H new ATOM 0 HA GLU A 80 2.177 14.824 -2.446 1.00 0.18 H new ATOM 0 HB2 GLU A 80 0.558 12.996 -4.231 1.00 0.24 H new ATOM 0 HB3 GLU A 80 -0.237 14.288 -3.352 1.00 0.24 H new ATOM 0 HG2 GLU A 80 2.148 15.270 -4.710 1.00 0.93 H new ATOM 0 HG3 GLU A 80 1.075 14.463 -5.836 1.00 0.93 H new ATOM 1354 N PRO A 81 0.416 14.225 -0.628 1.00 0.20 N ATOM 1355 CA PRO A 81 -0.311 13.840 0.585 1.00 0.22 C ATOM 1356 C PRO A 81 -1.075 12.537 0.383 1.00 0.20 C ATOM 1357 O PRO A 81 -2.014 12.470 -0.409 1.00 0.22 O ATOM 1358 CB PRO A 81 -1.258 15.015 0.795 1.00 0.28 C ATOM 1359 CG PRO A 81 -0.498 16.185 0.269 1.00 0.33 C ATOM 1360 CD PRO A 81 0.300 15.669 -0.902 1.00 0.28 C ATOM 0 HA PRO A 81 0.340 13.654 1.439 1.00 0.22 H new ATOM 0 HB2 PRO A 81 -2.196 14.873 0.258 1.00 0.28 H new ATOM 0 HB3 PRO A 81 -1.510 15.142 1.848 1.00 0.28 H new ATOM 0 HG2 PRO A 81 -1.174 16.982 -0.040 1.00 0.33 H new ATOM 0 HG3 PRO A 81 0.157 16.601 1.035 1.00 0.33 H new ATOM 0 HD2 PRO A 81 -0.207 15.859 -1.848 1.00 0.28 H new ATOM 0 HD3 PRO A 81 1.278 16.146 -0.963 1.00 0.28 H new ATOM 1368 N VAL A 82 -0.622 11.490 1.059 1.00 0.20 N ATOM 1369 CA VAL A 82 -1.179 10.162 0.869 1.00 0.19 C ATOM 1370 C VAL A 82 -2.115 9.757 2.015 1.00 0.18 C ATOM 1371 O VAL A 82 -1.911 10.129 3.170 1.00 0.24 O ATOM 1372 CB VAL A 82 -0.018 9.133 0.665 1.00 0.24 C ATOM 1373 CG1 VAL A 82 0.020 8.024 1.717 1.00 0.31 C ATOM 1374 CG2 VAL A 82 -0.085 8.533 -0.730 1.00 0.34 C ATOM 0 H VAL A 82 0.131 11.537 1.745 1.00 0.20 H new ATOM 0 HA VAL A 82 -1.798 10.171 -0.028 1.00 0.19 H new ATOM 0 HB VAL A 82 0.908 9.695 0.786 1.00 0.24 H new ATOM 0 HG11 VAL A 82 0.852 7.352 1.507 1.00 0.31 H new ATOM 0 HG12 VAL A 82 0.150 8.464 2.705 1.00 0.31 H new ATOM 0 HG13 VAL A 82 -0.915 7.464 1.689 1.00 0.31 H new ATOM 0 HG21 VAL A 82 0.728 7.819 -0.858 1.00 0.34 H new ATOM 0 HG22 VAL A 82 -1.039 8.023 -0.861 1.00 0.34 H new ATOM 0 HG23 VAL A 82 0.008 9.326 -1.472 1.00 0.34 H new ATOM 1384 N ARG A 83 -3.115 8.953 1.671 1.00 0.14 N ATOM 1385 CA ARG A 83 -4.060 8.413 2.640 1.00 0.17 C ATOM 1386 C ARG A 83 -4.286 6.936 2.341 1.00 0.22 C ATOM 1387 O ARG A 83 -4.826 6.588 1.290 1.00 0.25 O ATOM 1388 CB ARG A 83 -5.384 9.176 2.588 1.00 0.20 C ATOM 1389 CG ARG A 83 -5.276 10.612 3.074 1.00 0.62 C ATOM 1390 CD ARG A 83 -6.137 10.850 4.304 1.00 0.92 C ATOM 1391 NE ARG A 83 -7.553 10.961 3.968 1.00 1.25 N ATOM 1392 CZ ARG A 83 -8.082 12.010 3.346 1.00 1.71 C ATOM 1393 NH1 ARG A 83 -7.315 13.033 2.996 1.00 2.02 N ATOM 1394 NH2 ARG A 83 -9.380 12.037 3.076 1.00 2.42 N ATOM 0 H ARG A 83 -3.293 8.657 0.711 1.00 0.14 H new ATOM 0 HA ARG A 83 -3.650 8.525 3.644 1.00 0.17 H new ATOM 0 HB2 ARG A 83 -5.755 9.175 1.563 1.00 0.20 H new ATOM 0 HB3 ARG A 83 -6.121 8.650 3.194 1.00 0.20 H new ATOM 0 HG2 ARG A 83 -4.236 10.841 3.307 1.00 0.62 H new ATOM 0 HG3 ARG A 83 -5.582 11.291 2.278 1.00 0.62 H new ATOM 0 HD2 ARG A 83 -5.995 10.031 5.010 1.00 0.92 H new ATOM 0 HD3 ARG A 83 -5.811 11.762 4.804 1.00 0.92 H new ATOM 0 HE ARG A 83 -8.171 10.191 4.225 1.00 1.25 H new ATOM 0 HH11 ARG A 83 -6.317 13.016 3.204 1.00 2.02 H new ATOM 0 HH12 ARG A 83 -7.723 13.837 2.519 1.00 2.02 H new ATOM 0 HH21 ARG A 83 -9.973 11.252 3.346 1.00 2.42 H new ATOM 0 HH22 ARG A 83 -9.785 12.842 2.599 1.00 2.42 H new ATOM 1408 N LYS A 84 -3.809 6.066 3.223 1.00 0.28 N ATOM 1409 CA LYS A 84 -3.876 4.634 2.971 1.00 0.37 C ATOM 1410 C LYS A 84 -4.769 3.904 3.968 1.00 0.27 C ATOM 1411 O LYS A 84 -4.837 4.257 5.145 1.00 0.23 O ATOM 1412 CB LYS A 84 -2.463 4.049 3.010 1.00 0.56 C ATOM 1413 CG LYS A 84 -2.417 2.532 2.931 1.00 0.47 C ATOM 1414 CD LYS A 84 -0.988 2.023 2.998 1.00 0.91 C ATOM 1415 CE LYS A 84 -0.405 1.820 1.609 1.00 1.17 C ATOM 1416 NZ LYS A 84 1.083 1.876 1.619 1.00 1.63 N ATOM 0 H LYS A 84 -3.376 6.324 4.110 1.00 0.28 H new ATOM 0 HA LYS A 84 -4.320 4.492 1.986 1.00 0.37 H new ATOM 0 HB2 LYS A 84 -1.887 4.463 2.182 1.00 0.56 H new ATOM 0 HB3 LYS A 84 -1.974 4.369 3.930 1.00 0.56 H new ATOM 0 HG2 LYS A 84 -2.997 2.105 3.749 1.00 0.47 H new ATOM 0 HG3 LYS A 84 -2.882 2.199 2.003 1.00 0.47 H new ATOM 0 HD2 LYS A 84 -0.373 2.732 3.552 1.00 0.91 H new ATOM 0 HD3 LYS A 84 -0.961 1.081 3.547 1.00 0.91 H new ATOM 0 HE2 LYS A 84 -0.730 0.857 1.216 1.00 1.17 H new ATOM 0 HE3 LYS A 84 -0.793 2.585 0.937 1.00 1.17 H new ATOM 0 HZ1 LYS A 84 1.442 1.733 0.654 1.00 1.63 H new ATOM 0 HZ2 LYS A 84 1.393 2.805 1.970 1.00 1.63 H new ATOM 0 HZ3 LYS A 84 1.454 1.129 2.240 1.00 1.63 H new ATOM 1430 N HIS A 85 -5.422 2.854 3.479 1.00 0.28 N ATOM 1431 CA HIS A 85 -6.263 2.005 4.308 1.00 0.22 C ATOM 1432 C HIS A 85 -5.492 0.751 4.687 1.00 0.22 C ATOM 1433 O HIS A 85 -4.443 0.464 4.110 1.00 0.27 O ATOM 1434 CB HIS A 85 -7.563 1.651 3.586 1.00 0.28 C ATOM 1435 CG HIS A 85 -8.498 2.811 3.471 1.00 0.31 C ATOM 1436 ND1 HIS A 85 -9.726 2.865 4.096 1.00 0.41 N ATOM 1437 CD2 HIS A 85 -8.358 3.985 2.819 1.00 0.37 C ATOM 1438 CE1 HIS A 85 -10.311 4.016 3.815 1.00 0.50 C ATOM 1439 NE2 HIS A 85 -9.499 4.715 3.042 1.00 0.48 N ATOM 0 H HIS A 85 -5.382 2.571 2.500 1.00 0.28 H new ATOM 0 HA HIS A 85 -6.532 2.546 5.215 1.00 0.22 H new ATOM 0 HB2 HIS A 85 -7.329 1.279 2.589 1.00 0.28 H new ATOM 0 HB3 HIS A 85 -8.060 0.841 4.120 1.00 0.28 H new ATOM 0 HD1 HIS A 85 -10.121 2.131 4.684 1.00 0.41 H new ATOM 0 HD2 HIS A 85 -7.506 4.293 2.231 1.00 0.37 H new ATOM 0 HE1 HIS A 85 -11.285 4.331 4.158 1.00 0.50 H new ATOM 1448 N TYR A 86 -5.968 0.044 5.696 1.00 0.22 N ATOM 1449 CA TYR A 86 -5.236 -1.105 6.210 1.00 0.26 C ATOM 1450 C TYR A 86 -6.026 -2.405 6.138 1.00 0.26 C ATOM 1451 O TYR A 86 -7.254 -2.408 6.105 1.00 0.30 O ATOM 1452 CB TYR A 86 -4.838 -0.823 7.650 1.00 0.36 C ATOM 1453 CG TYR A 86 -3.654 0.097 7.765 1.00 0.37 C ATOM 1454 CD1 TYR A 86 -2.394 -0.316 7.355 1.00 0.52 C ATOM 1455 CD2 TYR A 86 -3.786 1.361 8.316 1.00 0.64 C ATOM 1456 CE1 TYR A 86 -1.300 0.515 7.472 1.00 0.53 C ATOM 1457 CE2 TYR A 86 -2.699 2.200 8.437 1.00 0.72 C ATOM 1458 CZ TYR A 86 -1.478 1.813 7.941 1.00 0.48 C ATOM 1459 OH TYR A 86 -0.369 2.610 8.133 1.00 0.57 O ATOM 0 H TYR A 86 -6.848 0.240 6.173 1.00 0.22 H new ATOM 0 HA TYR A 86 -4.359 -1.245 5.578 1.00 0.26 H new ATOM 0 HB2 TYR A 86 -5.685 -0.382 8.175 1.00 0.36 H new ATOM 0 HB3 TYR A 86 -4.609 -1.765 8.148 1.00 0.36 H new ATOM 0 HD1 TYR A 86 -2.268 -1.304 6.938 1.00 0.52 H new ATOM 0 HD2 TYR A 86 -4.755 1.694 8.656 1.00 0.64 H new ATOM 0 HE1 TYR A 86 -0.315 0.162 7.203 1.00 0.53 H new ATOM 0 HE2 TYR A 86 -2.807 3.160 8.921 1.00 0.72 H new ATOM 0 HH TYR A 86 -0.612 3.549 7.989 1.00 0.57 H new ATOM 1469 N ASN A 87 -5.292 -3.515 6.151 1.00 0.27 N ATOM 1470 CA ASN A 87 -5.889 -4.843 6.102 1.00 0.27 C ATOM 1471 C ASN A 87 -4.834 -5.907 6.389 1.00 0.32 C ATOM 1472 O ASN A 87 -4.424 -6.648 5.496 1.00 0.39 O ATOM 1473 CB ASN A 87 -6.523 -5.091 4.730 1.00 0.26 C ATOM 1474 CG ASN A 87 -7.362 -6.352 4.698 1.00 0.39 C ATOM 1475 OD1 ASN A 87 -7.341 -7.151 5.635 1.00 1.27 O ATOM 1476 ND2 ASN A 87 -8.107 -6.540 3.615 1.00 1.00 N ATOM 0 H ASN A 87 -4.273 -3.518 6.196 1.00 0.27 H new ATOM 0 HA ASN A 87 -6.666 -4.902 6.864 1.00 0.27 H new ATOM 0 HB2 ASN A 87 -7.145 -4.237 4.461 1.00 0.26 H new ATOM 0 HB3 ASN A 87 -5.737 -5.162 3.978 1.00 0.26 H new ATOM 0 HD21 ASN A 87 -8.692 -7.372 3.536 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -8.095 -5.852 2.862 1.00 1.00 H new ATOM 1483 N LEU A 88 -4.374 -5.954 7.638 1.00 0.36 N ATOM 1484 CA LEU A 88 -3.351 -6.913 8.042 1.00 0.43 C ATOM 1485 C LEU A 88 -3.978 -8.207 8.546 1.00 0.49 C ATOM 1486 O LEU A 88 -5.064 -8.197 9.126 1.00 0.52 O ATOM 1487 CB LEU A 88 -2.449 -6.321 9.131 1.00 0.53 C ATOM 1488 CG LEU A 88 -2.280 -4.798 9.099 1.00 0.62 C ATOM 1489 CD1 LEU A 88 -1.699 -4.300 10.413 1.00 1.56 C ATOM 1490 CD2 LEU A 88 -1.398 -4.388 7.934 1.00 1.21 C ATOM 0 H LEU A 88 -4.694 -5.339 8.386 1.00 0.36 H new ATOM 0 HA LEU A 88 -2.748 -7.136 7.162 1.00 0.43 H new ATOM 0 HB2 LEU A 88 -2.852 -6.603 10.104 1.00 0.53 H new ATOM 0 HB3 LEU A 88 -1.463 -6.779 9.049 1.00 0.53 H new ATOM 0 HG LEU A 88 -3.261 -4.343 8.964 1.00 0.62 H new ATOM 0 HD11 LEU A 88 -1.585 -3.217 10.373 1.00 1.56 H new ATOM 0 HD12 LEU A 88 -2.369 -4.565 11.231 1.00 1.56 H new ATOM 0 HD13 LEU A 88 -0.725 -4.761 10.578 1.00 1.56 H new ATOM 0 HD21 LEU A 88 -1.288 -3.304 7.925 1.00 1.21 H new ATOM 0 HD22 LEU A 88 -0.417 -4.852 8.039 1.00 1.21 H new ATOM 0 HD23 LEU A 88 -1.855 -4.714 7.000 1.00 1.21 H new ATOM 1502 N PHE A 89 -3.294 -9.322 8.311 1.00 0.57 N ATOM 1503 CA PHE A 89 -3.783 -10.624 8.746 1.00 0.67 C ATOM 1504 C PHE A 89 -2.722 -11.701 8.544 1.00 1.02 C ATOM 1505 O PHE A 89 -3.085 -12.896 8.541 1.00 1.77 O ATOM 1506 CB PHE A 89 -5.055 -10.995 7.983 1.00 1.01 C ATOM 1507 CG PHE A 89 -4.925 -10.847 6.494 1.00 0.71 C ATOM 1508 CD1 PHE A 89 -4.397 -11.872 5.728 1.00 1.00 C ATOM 1509 CD2 PHE A 89 -5.332 -9.682 5.862 1.00 1.05 C ATOM 1510 CE1 PHE A 89 -4.276 -11.739 4.357 1.00 1.03 C ATOM 1511 CE2 PHE A 89 -5.215 -9.544 4.492 1.00 1.19 C ATOM 1512 CZ PHE A 89 -4.686 -10.573 3.739 1.00 0.93 C ATOM 1513 OXT PHE A 89 -1.537 -11.340 8.388 1.00 1.45 O ATOM 0 H PHE A 89 -2.399 -9.349 7.822 1.00 0.57 H new ATOM 0 HA PHE A 89 -4.011 -10.561 9.810 1.00 0.67 H new ATOM 0 HB2 PHE A 89 -5.321 -12.026 8.216 1.00 1.01 H new ATOM 0 HB3 PHE A 89 -5.875 -10.367 8.332 1.00 1.01 H new ATOM 0 HD1 PHE A 89 -4.076 -12.786 6.206 1.00 1.00 H new ATOM 0 HD2 PHE A 89 -5.745 -8.873 6.447 1.00 1.05 H new ATOM 0 HE1 PHE A 89 -3.862 -12.545 3.770 1.00 1.03 H new ATOM 0 HE2 PHE A 89 -5.537 -8.632 4.011 1.00 1.19 H new ATOM 0 HZ PHE A 89 -4.593 -10.467 2.668 1.00 0.93 H new