USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=15 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= -0.88 X(o=-2.2,f=-2) USER MOD Set 1.2: A 63 HIS : no HD1:sc= -1.36 K(o=-2.2,f=-4.4!) USER MOD Set 2.1: A 49 GLN : amide:sc= 0.227 K(o=0.53,f=-3!) USER MOD Set 2.2: A 57 ASN : amide:sc= 0.306 K(o=0.53,f=-3) USER MOD Set 3.1: A 30 TYR OH : rot 30:sc= 0.247 USER MOD Set 3.2: A 71 SER OG : rot 89:sc= 0.385 USER MOD Set 4.1: A 15 HIS : no HE2:sc= -4.54! K(o=-4.3!,f=-3.2) USER MOD Set 4.2: A 20 SER OG : rot 11:sc= 0.23 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.22 K(o=-1.2,f=-0.19) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -120:sc= -0.518 USER MOD Single : A 26 HIS : no HD1:sc= -1.55 K(o=-1.5,f=-2.4!) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 90:sc= 0.0061 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 160:sc= -0.275 USER MOD Single : A 64 SER OG : rot 180:sc= 0.00596 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -1.46 X(o=-1.5,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.082 -1.116 0.976 1.00 1.53 N ATOM 66 CA LYS A 5 -13.800 -0.566 -0.151 1.00 0.76 C ATOM 67 C LYS A 5 -13.143 -1.140 -1.399 1.00 0.99 C ATOM 68 O LYS A 5 -12.244 -0.534 -1.958 1.00 2.16 O ATOM 69 CB LYS A 5 -13.753 0.966 -0.057 1.00 1.38 C ATOM 70 CG LYS A 5 -14.933 1.615 -0.785 1.00 2.09 C ATOM 71 CD LYS A 5 -15.214 2.990 -0.172 1.00 2.27 C ATOM 72 CE LYS A 5 -16.428 3.615 -0.865 1.00 3.38 C ATOM 73 NZ LYS A 5 -17.376 4.203 0.107 1.00 3.84 N ATOM 0 HA LYS A 5 -14.857 -0.831 -0.175 1.00 0.76 H new ATOM 0 HB2 LYS A 5 -13.762 1.267 0.991 1.00 1.38 H new ATOM 0 HB3 LYS A 5 -12.818 1.328 -0.484 1.00 1.38 H new ATOM 0 HG2 LYS A 5 -14.708 1.717 -1.847 1.00 2.09 H new ATOM 0 HG3 LYS A 5 -15.817 0.982 -0.706 1.00 2.09 H new ATOM 0 HD2 LYS A 5 -15.402 2.893 0.897 1.00 2.27 H new ATOM 0 HD3 LYS A 5 -14.344 3.636 -0.285 1.00 2.27 H new ATOM 0 HE2 LYS A 5 -16.093 4.387 -1.558 1.00 3.38 H new ATOM 0 HE3 LYS A 5 -16.939 2.856 -1.457 1.00 3.38 H new ATOM 0 HZ1 LYS A 5 -18.184 4.616 -0.402 1.00 3.84 H new ATOM 0 HZ2 LYS A 5 -17.716 3.462 0.753 1.00 3.84 H new ATOM 0 HZ3 LYS A 5 -16.896 4.946 0.655 1.00 3.84 H new ATOM 87 N TYR A 6 -13.527 -2.365 -1.769 1.00 0.67 N ATOM 88 CA TYR A 6 -13.163 -3.066 -2.979 1.00 0.60 C ATOM 89 C TYR A 6 -12.968 -2.056 -4.098 1.00 0.55 C ATOM 90 O TYR A 6 -13.923 -1.419 -4.534 1.00 0.79 O ATOM 91 CB TYR A 6 -14.241 -4.092 -3.348 1.00 0.67 C ATOM 92 CG TYR A 6 -14.125 -5.412 -2.614 1.00 0.83 C ATOM 93 CD1 TYR A 6 -13.078 -6.298 -2.938 1.00 2.24 C ATOM 94 CD2 TYR A 6 -15.073 -5.774 -1.639 1.00 1.69 C ATOM 95 CE1 TYR A 6 -12.987 -7.550 -2.305 1.00 2.58 C ATOM 96 CE2 TYR A 6 -14.982 -7.020 -0.994 1.00 1.75 C ATOM 97 CZ TYR A 6 -13.938 -7.912 -1.324 1.00 1.59 C ATOM 98 OH TYR A 6 -13.852 -9.113 -0.689 1.00 2.02 O ATOM 0 H TYR A 6 -14.145 -2.923 -1.180 1.00 0.67 H new ATOM 0 HA TYR A 6 -12.230 -3.608 -2.822 1.00 0.60 H new ATOM 0 HB2 TYR A 6 -15.221 -3.661 -3.143 1.00 0.67 H new ATOM 0 HB3 TYR A 6 -14.194 -4.281 -4.420 1.00 0.67 H new ATOM 0 HD1 TYR A 6 -12.342 -6.014 -3.676 1.00 2.24 H new ATOM 0 HD2 TYR A 6 -15.872 -5.093 -1.386 1.00 1.69 H new ATOM 0 HE1 TYR A 6 -12.193 -8.233 -2.568 1.00 2.58 H new ATOM 0 HE2 TYR A 6 -15.711 -7.295 -0.246 1.00 1.75 H new ATOM 0 HH TYR A 6 -14.586 -9.196 -0.045 1.00 2.02 H new ATOM 108 N TYR A 7 -11.718 -1.893 -4.509 1.00 0.37 N ATOM 109 CA TYR A 7 -11.307 -0.966 -5.530 1.00 0.34 C ATOM 110 C TYR A 7 -10.782 -1.709 -6.758 1.00 0.38 C ATOM 111 O TYR A 7 -10.356 -2.865 -6.687 1.00 0.45 O ATOM 112 CB TYR A 7 -10.244 -0.048 -4.925 1.00 0.30 C ATOM 113 CG TYR A 7 -10.798 1.138 -4.155 1.00 0.38 C ATOM 114 CD1 TYR A 7 -11.738 2.000 -4.751 1.00 2.02 C ATOM 115 CD2 TYR A 7 -10.383 1.380 -2.835 1.00 1.72 C ATOM 116 CE1 TYR A 7 -12.245 3.103 -4.047 1.00 2.13 C ATOM 117 CE2 TYR A 7 -10.941 2.440 -2.098 1.00 1.69 C ATOM 118 CZ TYR A 7 -11.865 3.315 -2.705 1.00 0.68 C ATOM 119 OH TYR A 7 -12.378 4.359 -1.995 1.00 0.85 O ATOM 0 H TYR A 7 -10.941 -2.427 -4.120 1.00 0.37 H new ATOM 0 HA TYR A 7 -12.154 -0.370 -5.869 1.00 0.34 H new ATOM 0 HB2 TYR A 7 -9.613 -0.635 -4.258 1.00 0.30 H new ATOM 0 HB3 TYR A 7 -9.604 0.322 -5.726 1.00 0.30 H new ATOM 0 HD1 TYR A 7 -12.072 1.810 -5.760 1.00 2.02 H new ATOM 0 HD2 TYR A 7 -9.632 0.749 -2.384 1.00 1.72 H new ATOM 0 HE1 TYR A 7 -12.925 3.788 -4.532 1.00 2.13 H new ATOM 0 HE2 TYR A 7 -10.661 2.584 -1.065 1.00 1.69 H new ATOM 0 HH TYR A 7 -12.007 4.351 -1.088 1.00 0.85 H new ATOM 129 N THR A 8 -10.821 -1.032 -7.904 1.00 0.41 N ATOM 130 CA THR A 8 -10.427 -1.595 -9.183 1.00 0.49 C ATOM 131 C THR A 8 -8.969 -1.242 -9.424 1.00 0.48 C ATOM 132 O THR A 8 -8.509 -0.213 -8.934 1.00 0.48 O ATOM 133 CB THR A 8 -11.294 -0.974 -10.283 1.00 0.58 C ATOM 134 OG1 THR A 8 -11.164 0.432 -10.250 1.00 0.71 O ATOM 135 CG2 THR A 8 -12.764 -1.342 -10.099 1.00 0.76 C ATOM 0 H THR A 8 -11.133 -0.063 -7.965 1.00 0.41 H new ATOM 0 HA THR A 8 -10.556 -2.677 -9.188 1.00 0.49 H new ATOM 0 HB THR A 8 -10.954 -1.363 -11.243 1.00 0.58 H new ATOM 0 HG1 THR A 8 -11.717 0.828 -10.955 1.00 0.71 H new ATOM 0 HG21 THR A 8 -13.355 -0.887 -10.894 1.00 0.76 H new ATOM 0 HG22 THR A 8 -12.875 -2.426 -10.138 1.00 0.76 H new ATOM 0 HG23 THR A 8 -13.113 -0.976 -9.133 1.00 0.76 H new ATOM 143 N LEU A 9 -8.246 -2.044 -10.210 1.00 0.53 N ATOM 144 CA LEU A 9 -6.826 -1.810 -10.464 1.00 0.56 C ATOM 145 C LEU A 9 -6.593 -0.383 -10.939 1.00 0.52 C ATOM 146 O LEU A 9 -5.682 0.281 -10.455 1.00 0.53 O ATOM 147 CB LEU A 9 -6.244 -2.792 -11.488 1.00 0.68 C ATOM 148 CG LEU A 9 -6.416 -4.274 -11.133 1.00 0.80 C ATOM 149 CD1 LEU A 9 -6.091 -4.543 -9.662 1.00 0.91 C ATOM 150 CD2 LEU A 9 -7.831 -4.761 -11.454 1.00 1.05 C ATOM 0 H LEU A 9 -8.625 -2.865 -10.683 1.00 0.53 H new ATOM 0 HA LEU A 9 -6.310 -1.971 -9.517 1.00 0.56 H new ATOM 0 HB2 LEU A 9 -6.714 -2.608 -12.454 1.00 0.68 H new ATOM 0 HB3 LEU A 9 -5.181 -2.583 -11.606 1.00 0.68 H new ATOM 0 HG LEU A 9 -5.708 -4.831 -11.747 1.00 0.80 H new ATOM 0 HD11 LEU A 9 -6.224 -5.603 -9.448 1.00 0.91 H new ATOM 0 HD12 LEU A 9 -5.058 -4.259 -9.460 1.00 0.91 H new ATOM 0 HD13 LEU A 9 -6.759 -3.958 -9.029 1.00 0.91 H new ATOM 0 HD21 LEU A 9 -7.921 -5.815 -11.191 1.00 1.05 H new ATOM 0 HD22 LEU A 9 -8.554 -4.181 -10.881 1.00 1.05 H new ATOM 0 HD23 LEU A 9 -8.027 -4.634 -12.519 1.00 1.05 H new ATOM 162 N GLU A 10 -7.430 0.086 -11.866 1.00 0.54 N ATOM 163 CA GLU A 10 -7.391 1.449 -12.373 1.00 0.57 C ATOM 164 C GLU A 10 -7.447 2.450 -11.228 1.00 0.53 C ATOM 165 O GLU A 10 -6.620 3.356 -11.183 1.00 0.63 O ATOM 166 CB GLU A 10 -8.569 1.661 -13.327 1.00 0.68 C ATOM 167 CG GLU A 10 -8.227 1.100 -14.712 1.00 1.30 C ATOM 168 CD GLU A 10 -9.474 0.935 -15.581 1.00 1.84 C ATOM 169 OE1 GLU A 10 -10.413 0.261 -15.104 1.00 3.03 O ATOM 170 OE2 GLU A 10 -9.460 1.467 -16.713 1.00 2.35 O ATOM 0 H GLU A 10 -8.163 -0.483 -12.289 1.00 0.54 H new ATOM 0 HA GLU A 10 -6.455 1.607 -12.909 1.00 0.57 H new ATOM 0 HB2 GLU A 10 -9.459 1.168 -12.935 1.00 0.68 H new ATOM 0 HB3 GLU A 10 -8.800 2.723 -13.402 1.00 0.68 H new ATOM 0 HG2 GLU A 10 -7.522 1.766 -15.210 1.00 1.30 H new ATOM 0 HG3 GLU A 10 -7.731 0.136 -14.601 1.00 1.30 H new ATOM 177 N GLU A 11 -8.379 2.270 -10.288 1.00 0.47 N ATOM 178 CA GLU A 11 -8.498 3.154 -9.141 1.00 0.45 C ATOM 179 C GLU A 11 -7.172 3.207 -8.389 1.00 0.38 C ATOM 180 O GLU A 11 -6.651 4.287 -8.130 1.00 0.40 O ATOM 181 CB GLU A 11 -9.620 2.680 -8.210 1.00 0.52 C ATOM 182 CG GLU A 11 -9.862 3.715 -7.111 1.00 1.20 C ATOM 183 CD GLU A 11 -10.943 4.720 -7.501 1.00 1.19 C ATOM 184 OE1 GLU A 11 -10.684 5.504 -8.444 1.00 1.33 O ATOM 185 OE2 GLU A 11 -12.034 4.652 -6.889 1.00 2.67 O ATOM 0 H GLU A 11 -9.063 1.513 -10.306 1.00 0.47 H new ATOM 0 HA GLU A 11 -8.747 4.155 -9.494 1.00 0.45 H new ATOM 0 HB2 GLU A 11 -10.535 2.523 -8.781 1.00 0.52 H new ATOM 0 HB3 GLU A 11 -9.354 1.721 -7.765 1.00 0.52 H new ATOM 0 HG2 GLU A 11 -10.154 3.207 -6.192 1.00 1.20 H new ATOM 0 HG3 GLU A 11 -8.933 4.245 -6.901 1.00 1.20 H new ATOM 192 N ILE A 12 -6.581 2.060 -8.050 1.00 0.36 N ATOM 193 CA ILE A 12 -5.317 2.064 -7.327 1.00 0.36 C ATOM 194 C ILE A 12 -4.243 2.811 -8.128 1.00 0.36 C ATOM 195 O ILE A 12 -3.445 3.582 -7.588 1.00 0.40 O ATOM 196 CB ILE A 12 -4.918 0.614 -7.039 1.00 0.43 C ATOM 197 CG1 ILE A 12 -5.963 0.002 -6.096 1.00 0.42 C ATOM 198 CG2 ILE A 12 -3.543 0.547 -6.382 1.00 0.56 C ATOM 199 CD1 ILE A 12 -6.775 -1.134 -6.713 1.00 0.63 C ATOM 0 H ILE A 12 -6.952 1.134 -8.262 1.00 0.36 H new ATOM 0 HA ILE A 12 -5.423 2.592 -6.379 1.00 0.36 H new ATOM 0 HB ILE A 12 -4.874 0.062 -7.978 1.00 0.43 H new ATOM 0 HG12 ILE A 12 -5.458 -0.370 -5.205 1.00 0.42 H new ATOM 0 HG13 ILE A 12 -6.646 0.787 -5.771 1.00 0.42 H new ATOM 0 HG21 ILE A 12 -3.283 -0.494 -6.188 1.00 0.56 H new ATOM 0 HG22 ILE A 12 -2.800 0.989 -7.046 1.00 0.56 H new ATOM 0 HG23 ILE A 12 -3.562 1.098 -5.442 1.00 0.56 H new ATOM 0 HD11 ILE A 12 -7.490 -1.510 -5.981 1.00 0.63 H new ATOM 0 HD12 ILE A 12 -7.311 -0.765 -7.587 1.00 0.63 H new ATOM 0 HD13 ILE A 12 -6.105 -1.940 -7.012 1.00 0.63 H new ATOM 211 N LYS A 13 -4.257 2.639 -9.449 1.00 0.38 N ATOM 212 CA LYS A 13 -3.331 3.280 -10.375 1.00 0.47 C ATOM 213 C LYS A 13 -3.753 4.722 -10.681 1.00 0.55 C ATOM 214 O LYS A 13 -3.203 5.344 -11.587 1.00 0.93 O ATOM 215 CB LYS A 13 -3.208 2.396 -11.624 1.00 0.61 C ATOM 216 CG LYS A 13 -2.467 1.107 -11.225 1.00 1.02 C ATOM 217 CD LYS A 13 -2.953 -0.165 -11.926 1.00 1.07 C ATOM 218 CE LYS A 13 -2.207 -0.420 -13.234 1.00 1.41 C ATOM 219 NZ LYS A 13 -2.113 -1.869 -13.519 1.00 2.26 N ATOM 0 H LYS A 13 -4.932 2.033 -9.915 1.00 0.38 H new ATOM 0 HA LYS A 13 -2.342 3.369 -9.925 1.00 0.47 H new ATOM 0 HB2 LYS A 13 -4.195 2.160 -12.022 1.00 0.61 H new ATOM 0 HB3 LYS A 13 -2.664 2.920 -12.410 1.00 0.61 H new ATOM 0 HG2 LYS A 13 -1.405 1.236 -11.436 1.00 1.02 H new ATOM 0 HG3 LYS A 13 -2.564 0.969 -10.148 1.00 1.02 H new ATOM 0 HD2 LYS A 13 -2.820 -1.018 -11.261 1.00 1.07 H new ATOM 0 HD3 LYS A 13 -4.021 -0.082 -12.128 1.00 1.07 H new ATOM 0 HE2 LYS A 13 -2.721 0.083 -14.053 1.00 1.41 H new ATOM 0 HE3 LYS A 13 -1.206 0.008 -13.175 1.00 1.41 H new ATOM 0 HZ1 LYS A 13 -1.602 -2.015 -14.413 1.00 2.26 H new ATOM 0 HZ2 LYS A 13 -1.602 -2.342 -12.747 1.00 2.26 H new ATOM 0 HZ3 LYS A 13 -3.069 -2.270 -13.598 1.00 2.26 H new ATOM 233 N LYS A 14 -4.645 5.292 -9.872 1.00 0.48 N ATOM 234 CA LYS A 14 -5.170 6.647 -9.950 1.00 0.54 C ATOM 235 C LYS A 14 -5.143 7.313 -8.567 1.00 0.63 C ATOM 236 O LYS A 14 -5.809 8.320 -8.351 1.00 1.13 O ATOM 237 CB LYS A 14 -6.594 6.556 -10.504 1.00 0.79 C ATOM 238 CG LYS A 14 -7.161 7.902 -10.979 1.00 1.10 C ATOM 239 CD LYS A 14 -8.638 8.044 -10.580 1.00 1.95 C ATOM 240 CE LYS A 14 -9.518 8.397 -11.782 1.00 2.69 C ATOM 241 NZ LYS A 14 -10.003 9.792 -11.737 1.00 3.59 N ATOM 0 H LYS A 14 -5.047 4.777 -9.088 1.00 0.48 H new ATOM 0 HA LYS A 14 -4.558 7.265 -10.607 1.00 0.54 H new ATOM 0 HB2 LYS A 14 -6.606 5.853 -11.337 1.00 0.79 H new ATOM 0 HB3 LYS A 14 -7.248 6.148 -9.734 1.00 0.79 H new ATOM 0 HG2 LYS A 14 -6.583 8.718 -10.546 1.00 1.10 H new ATOM 0 HG3 LYS A 14 -7.063 7.981 -12.062 1.00 1.10 H new ATOM 0 HD2 LYS A 14 -8.986 7.112 -10.136 1.00 1.95 H new ATOM 0 HD3 LYS A 14 -8.736 8.817 -9.818 1.00 1.95 H new ATOM 0 HE2 LYS A 14 -8.952 8.242 -12.701 1.00 2.69 H new ATOM 0 HE3 LYS A 14 -10.371 7.720 -11.815 1.00 2.69 H new ATOM 0 HZ1 LYS A 14 -10.594 9.981 -12.572 1.00 3.59 H new ATOM 0 HZ2 LYS A 14 -10.566 9.936 -10.875 1.00 3.59 H new ATOM 0 HZ3 LYS A 14 -9.191 10.442 -11.733 1.00 3.59 H new ATOM 255 N HIS A 15 -4.372 6.777 -7.616 1.00 0.48 N ATOM 256 CA HIS A 15 -4.173 7.417 -6.323 1.00 0.69 C ATOM 257 C HIS A 15 -2.696 7.770 -6.104 1.00 0.99 C ATOM 258 O HIS A 15 -2.338 8.422 -5.127 1.00 2.51 O ATOM 259 CB HIS A 15 -4.787 6.510 -5.253 1.00 0.92 C ATOM 260 CG HIS A 15 -6.282 6.677 -5.198 1.00 0.86 C ATOM 261 ND1 HIS A 15 -6.978 7.798 -4.792 1.00 1.11 N ATOM 262 CD2 HIS A 15 -7.196 5.746 -5.590 1.00 0.89 C ATOM 263 CE1 HIS A 15 -8.289 7.526 -4.934 1.00 1.18 C ATOM 264 NE2 HIS A 15 -8.470 6.291 -5.414 1.00 1.01 N ATOM 0 H HIS A 15 -3.874 5.894 -7.724 1.00 0.48 H new ATOM 0 HA HIS A 15 -4.683 8.379 -6.267 1.00 0.69 H new ATOM 0 HB2 HIS A 15 -4.541 5.470 -5.468 1.00 0.92 H new ATOM 0 HB3 HIS A 15 -4.355 6.745 -4.280 1.00 0.92 H new ATOM 0 HD1 HIS A 15 -6.574 8.670 -4.449 1.00 1.11 H new ATOM 0 HD2 HIS A 15 -6.974 4.760 -5.970 1.00 0.89 H new ATOM 0 HE1 HIS A 15 -9.087 8.213 -4.693 1.00 1.18 H new ATOM 272 N ASN A 16 -1.828 7.427 -7.057 1.00 0.93 N ATOM 273 CA ASN A 16 -0.404 7.737 -7.021 1.00 0.92 C ATOM 274 C ASN A 16 -0.172 9.230 -7.270 1.00 1.23 C ATOM 275 O ASN A 16 0.222 9.626 -8.360 1.00 2.03 O ATOM 276 CB ASN A 16 0.377 6.858 -8.023 1.00 0.84 C ATOM 277 CG ASN A 16 -0.198 6.858 -9.437 1.00 1.38 C ATOM 278 OD1 ASN A 16 0.257 7.557 -10.332 1.00 2.47 O ATOM 279 ND2 ASN A 16 -1.212 6.036 -9.666 1.00 1.86 N ATOM 0 H ASN A 16 -2.106 6.914 -7.894 1.00 0.93 H new ATOM 0 HA ASN A 16 -0.023 7.507 -6.026 1.00 0.92 H new ATOM 0 HB2 ASN A 16 1.410 7.203 -8.063 1.00 0.84 H new ATOM 0 HB3 ASN A 16 0.397 5.834 -7.651 1.00 0.84 H new ATOM 0 HD21 ASN A 16 -1.623 5.980 -10.598 1.00 1.86 H new ATOM 0 HD22 ASN A 16 -1.581 5.459 -8.910 1.00 1.86 H new ATOM 286 N HIS A 17 -0.384 10.075 -6.258 1.00 0.75 N ATOM 287 CA HIS A 17 -0.147 11.504 -6.388 1.00 1.02 C ATOM 288 C HIS A 17 0.796 11.968 -5.288 1.00 1.13 C ATOM 289 O HIS A 17 1.902 12.414 -5.571 1.00 2.68 O ATOM 290 CB HIS A 17 -1.476 12.265 -6.377 1.00 1.15 C ATOM 291 CG HIS A 17 -2.352 11.929 -7.556 1.00 1.39 C ATOM 292 ND1 HIS A 17 -2.292 12.512 -8.802 1.00 2.55 N ATOM 293 CD2 HIS A 17 -3.332 10.974 -7.589 1.00 1.36 C ATOM 294 CE1 HIS A 17 -3.220 11.913 -9.569 1.00 3.14 C ATOM 295 NE2 HIS A 17 -3.878 10.973 -8.874 1.00 2.35 N ATOM 0 H HIS A 17 -0.720 9.787 -5.339 1.00 0.75 H new ATOM 0 HA HIS A 17 0.332 11.715 -7.344 1.00 1.02 H new ATOM 0 HB2 HIS A 17 -2.012 12.037 -5.456 1.00 1.15 H new ATOM 0 HB3 HIS A 17 -1.276 13.336 -6.373 1.00 1.15 H new ATOM 0 HD2 HIS A 17 -3.629 10.337 -6.769 1.00 1.36 H new ATOM 0 HE1 HIS A 17 -3.410 12.156 -10.604 1.00 3.14 H new ATOM 0 HE2 HIS A 17 -4.630 10.375 -9.217 1.00 2.35 H new ATOM 303 N SER A 18 0.347 11.898 -4.035 1.00 1.26 N ATOM 304 CA SER A 18 1.106 12.317 -2.856 1.00 1.26 C ATOM 305 C SER A 18 0.201 12.260 -1.629 1.00 1.44 C ATOM 306 O SER A 18 0.583 11.757 -0.579 1.00 2.67 O ATOM 307 CB SER A 18 1.623 13.752 -3.031 1.00 1.38 C ATOM 308 OG SER A 18 0.597 14.561 -3.579 1.00 2.87 O ATOM 0 H SER A 18 -0.580 11.539 -3.805 1.00 1.26 H new ATOM 0 HA SER A 18 1.956 11.647 -2.729 1.00 1.26 H new ATOM 0 HB2 SER A 18 1.943 14.154 -2.070 1.00 1.38 H new ATOM 0 HB3 SER A 18 2.494 13.758 -3.686 1.00 1.38 H new ATOM 0 HG SER A 18 0.927 15.477 -3.689 1.00 2.87 H new ATOM 314 N LYS A 19 -1.041 12.727 -1.790 1.00 0.85 N ATOM 315 CA LYS A 19 -2.051 12.744 -0.733 1.00 1.04 C ATOM 316 C LYS A 19 -2.991 11.534 -0.825 1.00 0.98 C ATOM 317 O LYS A 19 -4.066 11.536 -0.232 1.00 1.49 O ATOM 318 CB LYS A 19 -2.789 14.094 -0.739 1.00 1.50 C ATOM 319 CG LYS A 19 -2.294 14.959 0.430 1.00 2.69 C ATOM 320 CD LYS A 19 -3.058 16.284 0.501 1.00 3.13 C ATOM 321 CE LYS A 19 -2.561 17.246 -0.584 1.00 3.74 C ATOM 322 NZ LYS A 19 -3.675 17.899 -1.305 1.00 4.32 N ATOM 0 H LYS A 19 -1.376 13.110 -2.674 1.00 0.85 H new ATOM 0 HA LYS A 19 -1.558 12.649 0.234 1.00 1.04 H new ATOM 0 HB2 LYS A 19 -2.617 14.609 -1.684 1.00 1.50 H new ATOM 0 HB3 LYS A 19 -3.864 13.932 -0.655 1.00 1.50 H new ATOM 0 HG2 LYS A 19 -2.417 14.415 1.366 1.00 2.69 H new ATOM 0 HG3 LYS A 19 -1.228 15.156 0.314 1.00 2.69 H new ATOM 0 HD2 LYS A 19 -4.125 16.103 0.374 1.00 3.13 H new ATOM 0 HD3 LYS A 19 -2.926 16.735 1.484 1.00 3.13 H new ATOM 0 HE2 LYS A 19 -1.929 18.008 -0.129 1.00 3.74 H new ATOM 0 HE3 LYS A 19 -1.941 16.700 -1.295 1.00 3.74 H new ATOM 0 HZ1 LYS A 19 -3.292 18.540 -2.029 1.00 4.32 H new ATOM 0 HZ2 LYS A 19 -4.265 17.174 -1.762 1.00 4.32 H new ATOM 0 HZ3 LYS A 19 -4.253 18.442 -0.632 1.00 4.32 H new ATOM 336 N SER A 20 -2.591 10.517 -1.587 1.00 0.68 N ATOM 337 CA SER A 20 -3.314 9.267 -1.764 1.00 0.68 C ATOM 338 C SER A 20 -2.321 8.138 -2.061 1.00 0.77 C ATOM 339 O SER A 20 -2.690 7.182 -2.723 1.00 1.69 O ATOM 340 CB SER A 20 -4.321 9.408 -2.913 1.00 0.84 C ATOM 341 OG SER A 20 -5.448 10.186 -2.571 1.00 1.43 O ATOM 0 H SER A 20 -1.720 10.546 -2.117 1.00 0.68 H new ATOM 0 HA SER A 20 -3.858 9.028 -0.850 1.00 0.68 H new ATOM 0 HB2 SER A 20 -3.823 9.859 -3.771 1.00 0.84 H new ATOM 0 HB3 SER A 20 -4.652 8.416 -3.222 1.00 0.84 H new ATOM 0 HG SER A 20 -5.289 10.632 -1.713 1.00 1.43 H new ATOM 347 N THR A 21 -1.060 8.236 -1.625 1.00 0.42 N ATOM 348 CA THR A 21 -0.059 7.186 -1.776 1.00 0.36 C ATOM 349 C THR A 21 -0.603 5.822 -1.358 1.00 0.35 C ATOM 350 O THR A 21 -0.558 5.436 -0.189 1.00 0.39 O ATOM 351 CB THR A 21 1.199 7.558 -0.992 1.00 0.38 C ATOM 352 OG1 THR A 21 1.732 8.717 -1.597 1.00 0.57 O ATOM 353 CG2 THR A 21 2.232 6.432 -1.003 1.00 0.37 C ATOM 0 H THR A 21 -0.705 9.065 -1.149 1.00 0.42 H new ATOM 0 HA THR A 21 0.201 7.103 -2.831 1.00 0.36 H new ATOM 0 HB THR A 21 0.945 7.734 0.053 1.00 0.38 H new ATOM 0 HG1 THR A 21 2.640 8.531 -1.916 1.00 0.57 H new ATOM 0 HG21 THR A 21 3.110 6.738 -0.434 1.00 0.37 H new ATOM 0 HG22 THR A 21 1.801 5.538 -0.552 1.00 0.37 H new ATOM 0 HG23 THR A 21 2.523 6.215 -2.031 1.00 0.37 H new ATOM 361 N TRP A 22 -1.128 5.093 -2.338 1.00 0.43 N ATOM 362 CA TRP A 22 -1.636 3.752 -2.167 1.00 0.41 C ATOM 363 C TRP A 22 -0.602 2.790 -2.696 1.00 0.40 C ATOM 364 O TRP A 22 0.419 3.218 -3.224 1.00 0.45 O ATOM 365 CB TRP A 22 -2.957 3.615 -2.923 1.00 0.43 C ATOM 366 CG TRP A 22 -4.127 4.275 -2.272 1.00 0.41 C ATOM 367 CD1 TRP A 22 -4.093 5.101 -1.203 1.00 0.44 C ATOM 368 CD2 TRP A 22 -5.529 4.149 -2.625 1.00 0.42 C ATOM 369 NE1 TRP A 22 -5.366 5.539 -0.910 1.00 0.45 N ATOM 370 CE2 TRP A 22 -6.289 5.008 -1.781 1.00 0.46 C ATOM 371 CE3 TRP A 22 -6.231 3.381 -3.573 1.00 0.43 C ATOM 372 CZ2 TRP A 22 -7.673 5.156 -1.919 1.00 0.53 C ATOM 373 CZ3 TRP A 22 -7.626 3.492 -3.701 1.00 0.49 C ATOM 374 CH2 TRP A 22 -8.340 4.402 -2.899 1.00 0.54 C ATOM 0 H TRP A 22 -1.210 5.435 -3.295 1.00 0.43 H new ATOM 0 HA TRP A 22 -1.825 3.533 -1.116 1.00 0.41 H new ATOM 0 HB2 TRP A 22 -2.832 4.033 -3.922 1.00 0.43 H new ATOM 0 HB3 TRP A 22 -3.179 2.555 -3.047 1.00 0.43 H new ATOM 0 HD1 TRP A 22 -3.201 5.377 -0.660 1.00 0.44 H new ATOM 0 HE1 TRP A 22 -5.595 6.175 -0.146 1.00 0.45 H new ATOM 0 HE3 TRP A 22 -5.690 2.697 -4.211 1.00 0.43 H new ATOM 0 HZ2 TRP A 22 -8.219 5.838 -1.284 1.00 0.53 H new ATOM 0 HZ3 TRP A 22 -8.152 2.877 -4.417 1.00 0.49 H new ATOM 0 HH2 TRP A 22 -9.404 4.521 -3.037 1.00 0.54 H new ATOM 385 N LEU A 23 -0.863 1.495 -2.563 1.00 0.37 N ATOM 386 CA LEU A 23 -0.026 0.433 -3.091 1.00 0.39 C ATOM 387 C LEU A 23 -0.764 -0.888 -2.906 1.00 0.42 C ATOM 388 O LEU A 23 -1.746 -0.955 -2.165 1.00 0.49 O ATOM 389 CB LEU A 23 1.375 0.485 -2.449 1.00 0.39 C ATOM 390 CG LEU A 23 1.386 0.657 -0.919 1.00 0.40 C ATOM 391 CD1 LEU A 23 1.189 -0.680 -0.230 1.00 0.49 C ATOM 392 CD2 LEU A 23 2.724 1.237 -0.443 1.00 0.44 C ATOM 0 H LEU A 23 -1.686 1.149 -2.071 1.00 0.37 H new ATOM 0 HA LEU A 23 0.154 0.553 -4.159 1.00 0.39 H new ATOM 0 HB2 LEU A 23 1.907 -0.433 -2.700 1.00 0.39 H new ATOM 0 HB3 LEU A 23 1.932 1.309 -2.896 1.00 0.39 H new ATOM 0 HG LEU A 23 0.573 1.337 -0.665 1.00 0.40 H new ATOM 0 HD11 LEU A 23 1.200 -0.538 0.851 1.00 0.49 H new ATOM 0 HD12 LEU A 23 0.232 -1.107 -0.530 1.00 0.49 H new ATOM 0 HD13 LEU A 23 1.994 -1.358 -0.515 1.00 0.49 H new ATOM 0 HD21 LEU A 23 2.707 1.349 0.641 1.00 0.44 H new ATOM 0 HD22 LEU A 23 3.533 0.564 -0.725 1.00 0.44 H new ATOM 0 HD23 LEU A 23 2.884 2.211 -0.906 1.00 0.44 H new ATOM 404 N ILE A 24 -0.287 -1.938 -3.568 1.00 0.43 N ATOM 405 CA ILE A 24 -0.849 -3.272 -3.515 1.00 0.50 C ATOM 406 C ILE A 24 0.182 -4.145 -2.811 1.00 0.55 C ATOM 407 O ILE A 24 1.234 -4.447 -3.377 1.00 0.58 O ATOM 408 CB ILE A 24 -1.116 -3.813 -4.933 1.00 0.53 C ATOM 409 CG1 ILE A 24 -2.113 -2.937 -5.689 1.00 0.51 C ATOM 410 CG2 ILE A 24 -1.636 -5.262 -4.892 1.00 0.65 C ATOM 411 CD1 ILE A 24 -3.354 -2.633 -4.854 1.00 2.04 C ATOM 0 H ILE A 24 0.530 -1.875 -4.175 1.00 0.43 H new ATOM 0 HA ILE A 24 -1.802 -3.269 -2.986 1.00 0.50 H new ATOM 0 HB ILE A 24 -0.162 -3.794 -5.460 1.00 0.53 H new ATOM 0 HG12 ILE A 24 -1.630 -2.002 -5.975 1.00 0.51 H new ATOM 0 HG13 ILE A 24 -2.410 -3.438 -6.611 1.00 0.51 H new ATOM 0 HG21 ILE A 24 -1.814 -5.613 -5.908 1.00 0.65 H new ATOM 0 HG22 ILE A 24 -0.895 -5.901 -4.412 1.00 0.65 H new ATOM 0 HG23 ILE A 24 -2.567 -5.298 -4.327 1.00 0.65 H new ATOM 0 HD11 ILE A 24 -4.036 -2.008 -5.430 1.00 2.04 H new ATOM 0 HD12 ILE A 24 -3.852 -3.566 -4.590 1.00 2.04 H new ATOM 0 HD13 ILE A 24 -3.061 -2.108 -3.945 1.00 2.04 H new ATOM 423 N LEU A 25 -0.105 -4.548 -1.576 1.00 0.66 N ATOM 424 CA LEU A 25 0.732 -5.471 -0.837 1.00 0.73 C ATOM 425 C LEU A 25 -0.062 -6.741 -0.606 1.00 0.86 C ATOM 426 O LEU A 25 -0.900 -6.779 0.279 1.00 1.23 O ATOM 427 CB LEU A 25 1.190 -4.829 0.479 1.00 0.75 C ATOM 428 CG LEU A 25 2.398 -3.926 0.263 1.00 0.67 C ATOM 429 CD1 LEU A 25 2.595 -2.996 1.457 1.00 0.70 C ATOM 430 CD2 LEU A 25 3.638 -4.783 0.120 1.00 0.77 C ATOM 0 H LEU A 25 -0.930 -4.238 -1.063 1.00 0.66 H new ATOM 0 HA LEU A 25 1.634 -5.715 -1.398 1.00 0.73 H new ATOM 0 HB2 LEU A 25 0.372 -4.250 0.908 1.00 0.75 H new ATOM 0 HB3 LEU A 25 1.440 -5.608 1.199 1.00 0.75 H new ATOM 0 HG LEU A 25 2.230 -3.331 -0.635 1.00 0.67 H new ATOM 0 HD11 LEU A 25 3.463 -2.359 1.283 1.00 0.70 H new ATOM 0 HD12 LEU A 25 1.709 -2.375 1.584 1.00 0.70 H new ATOM 0 HD13 LEU A 25 2.755 -3.589 2.358 1.00 0.70 H new ATOM 0 HD21 LEU A 25 4.507 -4.143 -0.035 1.00 0.77 H new ATOM 0 HD22 LEU A 25 3.779 -5.373 1.026 1.00 0.77 H new ATOM 0 HD23 LEU A 25 3.522 -5.451 -0.734 1.00 0.77 H new ATOM 442 N HIS A 26 0.185 -7.782 -1.397 1.00 0.84 N ATOM 443 CA HIS A 26 -0.539 -9.046 -1.289 1.00 0.90 C ATOM 444 C HIS A 26 -2.044 -8.890 -1.551 1.00 0.81 C ATOM 445 O HIS A 26 -2.848 -8.974 -0.626 1.00 1.24 O ATOM 446 CB HIS A 26 -0.296 -9.712 0.079 1.00 1.08 C ATOM 447 CG HIS A 26 1.147 -9.985 0.404 1.00 1.71 C ATOM 448 ND1 HIS A 26 1.791 -11.190 0.243 1.00 2.35 N ATOM 449 CD2 HIS A 26 2.026 -9.113 0.989 1.00 2.09 C ATOM 450 CE1 HIS A 26 3.039 -11.045 0.721 1.00 3.01 C ATOM 451 NE2 HIS A 26 3.223 -9.802 1.197 1.00 2.85 N ATOM 0 H HIS A 26 0.893 -7.773 -2.131 1.00 0.84 H new ATOM 0 HA HIS A 26 -0.142 -9.695 -2.070 1.00 0.90 H new ATOM 0 HB2 HIS A 26 -0.714 -9.073 0.857 1.00 1.08 H new ATOM 0 HB3 HIS A 26 -0.845 -10.653 0.111 1.00 1.08 H new ATOM 0 HD2 HIS A 26 1.830 -8.082 1.243 1.00 2.09 H new ATOM 0 HE1 HIS A 26 3.790 -11.821 0.722 1.00 3.01 H new ATOM 0 HE2 HIS A 26 4.072 -9.433 1.627 1.00 2.85 H new ATOM 459 N HIS A 27 -2.431 -8.803 -2.831 1.00 0.79 N ATOM 460 CA HIS A 27 -3.807 -8.637 -3.313 1.00 0.79 C ATOM 461 C HIS A 27 -4.706 -7.816 -2.387 1.00 0.72 C ATOM 462 O HIS A 27 -5.848 -8.177 -2.133 1.00 0.77 O ATOM 463 CB HIS A 27 -4.442 -10.028 -3.510 1.00 0.87 C ATOM 464 CG HIS A 27 -3.520 -11.072 -4.079 1.00 2.16 C ATOM 465 ND1 HIS A 27 -3.023 -12.153 -3.386 1.00 2.55 N ATOM 466 CD2 HIS A 27 -3.017 -11.117 -5.350 1.00 3.94 C ATOM 467 CE1 HIS A 27 -2.231 -12.837 -4.228 1.00 3.82 C ATOM 468 NE2 HIS A 27 -2.191 -12.242 -5.431 1.00 4.75 N ATOM 0 H HIS A 27 -1.758 -8.849 -3.596 1.00 0.79 H new ATOM 0 HA HIS A 27 -3.735 -8.082 -4.248 1.00 0.79 H new ATOM 0 HB2 HIS A 27 -4.816 -10.380 -2.548 1.00 0.87 H new ATOM 0 HB3 HIS A 27 -5.304 -9.927 -4.170 1.00 0.87 H new ATOM 0 HD2 HIS A 27 -3.220 -10.414 -6.144 1.00 3.94 H new ATOM 0 HE1 HIS A 27 -1.699 -13.742 -3.972 1.00 3.82 H new ATOM 0 HE2 HIS A 27 -1.661 -12.551 -6.246 1.00 4.75 H new ATOM 476 N LYS A 28 -4.209 -6.677 -1.915 1.00 0.71 N ATOM 477 CA LYS A 28 -4.880 -5.833 -0.941 1.00 0.60 C ATOM 478 C LYS A 28 -4.492 -4.405 -1.246 1.00 0.48 C ATOM 479 O LYS A 28 -3.422 -4.194 -1.808 1.00 0.53 O ATOM 480 CB LYS A 28 -4.364 -6.219 0.441 1.00 0.83 C ATOM 481 CG LYS A 28 -5.329 -7.145 1.168 1.00 0.94 C ATOM 482 CD LYS A 28 -4.601 -8.044 2.172 1.00 1.35 C ATOM 483 CE LYS A 28 -5.023 -7.704 3.601 1.00 1.98 C ATOM 484 NZ LYS A 28 -5.223 -8.933 4.393 1.00 2.32 N ATOM 0 H LYS A 28 -3.304 -6.309 -2.209 1.00 0.71 H new ATOM 0 HA LYS A 28 -5.963 -5.947 -0.976 1.00 0.60 H new ATOM 0 HB2 LYS A 28 -3.395 -6.709 0.343 1.00 0.83 H new ATOM 0 HB3 LYS A 28 -4.208 -5.318 1.035 1.00 0.83 H new ATOM 0 HG2 LYS A 28 -6.081 -6.552 1.689 1.00 0.94 H new ATOM 0 HG3 LYS A 28 -5.857 -7.763 0.442 1.00 0.94 H new ATOM 0 HD2 LYS A 28 -4.823 -9.090 1.960 1.00 1.35 H new ATOM 0 HD3 LYS A 28 -3.523 -7.919 2.066 1.00 1.35 H new ATOM 0 HE2 LYS A 28 -4.262 -7.082 4.072 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -5.945 -7.122 3.585 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -5.509 -8.680 5.360 1.00 2.32 H new ATOM 0 HZ2 LYS A 28 -5.966 -9.513 3.953 1.00 2.32 H new ATOM 0 HZ3 LYS A 28 -4.335 -9.474 4.425 1.00 2.32 H new ATOM 498 N VAL A 29 -5.309 -3.435 -0.849 1.00 0.41 N ATOM 499 CA VAL A 29 -5.101 -2.052 -1.218 1.00 0.37 C ATOM 500 C VAL A 29 -4.823 -1.312 0.072 1.00 0.37 C ATOM 501 O VAL A 29 -5.684 -1.245 0.947 1.00 0.39 O ATOM 502 CB VAL A 29 -6.369 -1.549 -1.902 1.00 0.35 C ATOM 503 CG1 VAL A 29 -6.607 -0.062 -1.718 1.00 0.60 C ATOM 504 CG2 VAL A 29 -6.509 -1.950 -3.353 1.00 0.60 C ATOM 0 H VAL A 29 -6.130 -3.592 -0.264 1.00 0.41 H new ATOM 0 HA VAL A 29 -4.271 -1.908 -1.910 1.00 0.37 H new ATOM 0 HB VAL A 29 -7.162 -2.074 -1.370 1.00 0.35 H new ATOM 0 HG11 VAL A 29 -7.525 0.226 -2.230 1.00 0.60 H new ATOM 0 HG12 VAL A 29 -6.699 0.163 -0.655 1.00 0.60 H new ATOM 0 HG13 VAL A 29 -5.768 0.495 -2.136 1.00 0.60 H new ATOM 0 HG21 VAL A 29 -7.439 -1.547 -3.754 1.00 0.60 H new ATOM 0 HG22 VAL A 29 -5.668 -1.555 -3.922 1.00 0.60 H new ATOM 0 HG23 VAL A 29 -6.521 -3.037 -3.430 1.00 0.60 H new ATOM 514 N TYR A 30 -3.614 -0.786 0.199 1.00 0.39 N ATOM 515 CA TYR A 30 -3.176 -0.063 1.354 1.00 0.39 C ATOM 516 C TYR A 30 -3.077 1.411 0.997 1.00 0.35 C ATOM 517 O TYR A 30 -2.939 1.760 -0.176 1.00 0.43 O ATOM 518 CB TYR A 30 -1.796 -0.594 1.696 1.00 0.47 C ATOM 519 CG TYR A 30 -1.754 -1.992 2.258 1.00 0.63 C ATOM 520 CD1 TYR A 30 -1.900 -3.117 1.430 1.00 2.20 C ATOM 521 CD2 TYR A 30 -1.602 -2.159 3.639 1.00 1.60 C ATOM 522 CE1 TYR A 30 -1.924 -4.401 2.004 1.00 2.32 C ATOM 523 CE2 TYR A 30 -1.655 -3.437 4.204 1.00 1.54 C ATOM 524 CZ TYR A 30 -1.815 -4.574 3.398 1.00 0.90 C ATOM 525 OH TYR A 30 -1.964 -5.797 3.984 1.00 1.01 O ATOM 0 H TYR A 30 -2.901 -0.860 -0.526 1.00 0.39 H new ATOM 0 HA TYR A 30 -3.862 -0.181 2.192 1.00 0.39 H new ATOM 0 HB2 TYR A 30 -1.183 -0.566 0.795 1.00 0.47 H new ATOM 0 HB3 TYR A 30 -1.335 0.082 2.417 1.00 0.47 H new ATOM 0 HD1 TYR A 30 -1.993 -2.997 0.361 1.00 2.20 H new ATOM 0 HD2 TYR A 30 -1.443 -1.298 4.271 1.00 1.60 H new ATOM 0 HE1 TYR A 30 -2.027 -5.267 1.367 1.00 2.32 H new ATOM 0 HE2 TYR A 30 -1.572 -3.550 5.275 1.00 1.54 H new ATOM 0 HH TYR A 30 -1.674 -6.496 3.361 1.00 1.01 H new ATOM 535 N ASP A 31 -3.053 2.252 2.024 1.00 0.34 N ATOM 536 CA ASP A 31 -2.909 3.686 1.943 1.00 0.30 C ATOM 537 C ASP A 31 -1.987 4.092 3.069 1.00 0.32 C ATOM 538 O ASP A 31 -2.327 3.950 4.243 1.00 0.52 O ATOM 539 CB ASP A 31 -4.263 4.367 2.102 1.00 0.39 C ATOM 540 CG ASP A 31 -4.163 5.875 1.925 1.00 0.41 C ATOM 541 OD1 ASP A 31 -3.020 6.363 1.803 1.00 1.64 O ATOM 542 OD2 ASP A 31 -5.218 6.525 1.766 1.00 1.54 O ATOM 0 H ASP A 31 -3.139 1.925 2.986 1.00 0.34 H new ATOM 0 HA ASP A 31 -2.505 3.983 0.975 1.00 0.30 H new ATOM 0 HB2 ASP A 31 -4.962 3.961 1.371 1.00 0.39 H new ATOM 0 HB3 ASP A 31 -4.668 4.143 3.089 1.00 0.39 H new ATOM 547 N LEU A 32 -0.791 4.538 2.710 1.00 0.30 N ATOM 548 CA LEU A 32 0.187 4.979 3.679 1.00 0.42 C ATOM 549 C LEU A 32 0.485 6.452 3.430 1.00 0.35 C ATOM 550 O LEU A 32 1.552 6.933 3.772 1.00 0.43 O ATOM 551 CB LEU A 32 1.428 4.068 3.720 1.00 0.69 C ATOM 552 CG LEU A 32 1.479 2.910 2.723 1.00 0.35 C ATOM 553 CD1 LEU A 32 2.863 2.270 2.779 1.00 0.39 C ATOM 554 CD2 LEU A 32 0.412 1.869 3.055 1.00 0.62 C ATOM 0 H LEU A 32 -0.478 4.602 1.741 1.00 0.30 H new ATOM 0 HA LEU A 32 -0.219 4.891 4.687 1.00 0.42 H new ATOM 0 HB2 LEU A 32 2.309 4.690 3.560 1.00 0.69 H new ATOM 0 HB3 LEU A 32 1.509 3.653 4.724 1.00 0.69 H new ATOM 0 HG LEU A 32 1.285 3.290 1.720 1.00 0.35 H new ATOM 0 HD11 LEU A 32 2.910 1.442 2.071 1.00 0.39 H new ATOM 0 HD12 LEU A 32 3.618 3.012 2.520 1.00 0.39 H new ATOM 0 HD13 LEU A 32 3.051 1.897 3.786 1.00 0.39 H new ATOM 0 HD21 LEU A 32 0.464 1.053 2.335 1.00 0.62 H new ATOM 0 HD22 LEU A 32 0.584 1.479 4.058 1.00 0.62 H new ATOM 0 HD23 LEU A 32 -0.574 2.331 3.009 1.00 0.62 H new ATOM 566 N THR A 33 -0.465 7.204 2.882 1.00 0.30 N ATOM 567 CA THR A 33 -0.382 8.638 2.714 1.00 0.30 C ATOM 568 C THR A 33 -0.048 9.316 4.034 1.00 0.34 C ATOM 569 O THR A 33 0.956 10.008 4.137 1.00 0.47 O ATOM 570 CB THR A 33 -1.747 9.100 2.198 1.00 0.46 C ATOM 571 OG1 THR A 33 -1.898 8.688 0.869 1.00 1.22 O ATOM 572 CG2 THR A 33 -1.913 10.604 2.220 1.00 0.75 C ATOM 0 H THR A 33 -1.340 6.812 2.534 1.00 0.30 H new ATOM 0 HA THR A 33 0.409 8.903 2.013 1.00 0.30 H new ATOM 0 HB THR A 33 -2.493 8.660 2.860 1.00 0.46 H new ATOM 0 HG1 THR A 33 -2.312 7.800 0.847 1.00 1.22 H new ATOM 0 HG21 THR A 33 -2.901 10.867 1.842 1.00 0.75 H new ATOM 0 HG22 THR A 33 -1.807 10.967 3.242 1.00 0.75 H new ATOM 0 HG23 THR A 33 -1.150 11.063 1.591 1.00 0.75 H new ATOM 580 N LYS A 34 -0.861 9.106 5.073 1.00 0.37 N ATOM 581 CA LYS A 34 -0.594 9.725 6.368 1.00 0.42 C ATOM 582 C LYS A 34 0.563 9.024 7.072 1.00 0.39 C ATOM 583 O LYS A 34 0.966 9.429 8.151 1.00 0.48 O ATOM 584 CB LYS A 34 -1.864 9.701 7.228 1.00 0.56 C ATOM 585 CG LYS A 34 -1.752 10.591 8.478 1.00 1.29 C ATOM 586 CD LYS A 34 -1.840 9.765 9.766 1.00 1.37 C ATOM 587 CE LYS A 34 -1.895 10.696 10.978 1.00 2.09 C ATOM 588 NZ LYS A 34 -3.290 11.059 11.317 1.00 2.61 N ATOM 0 H LYS A 34 -1.696 8.521 5.042 1.00 0.37 H new ATOM 0 HA LYS A 34 -0.303 10.764 6.212 1.00 0.42 H new ATOM 0 HB2 LYS A 34 -2.711 10.031 6.627 1.00 0.56 H new ATOM 0 HB3 LYS A 34 -2.071 8.676 7.534 1.00 0.56 H new ATOM 0 HG2 LYS A 34 -0.807 11.133 8.456 1.00 1.29 H new ATOM 0 HG3 LYS A 34 -2.547 11.336 8.468 1.00 1.29 H new ATOM 0 HD2 LYS A 34 -2.727 9.132 9.742 1.00 1.37 H new ATOM 0 HD3 LYS A 34 -0.977 9.103 9.844 1.00 1.37 H new ATOM 0 HE2 LYS A 34 -1.426 10.210 11.833 1.00 2.09 H new ATOM 0 HE3 LYS A 34 -1.322 11.600 10.771 1.00 2.09 H new ATOM 0 HZ1 LYS A 34 -3.293 11.691 12.143 1.00 2.61 H new ATOM 0 HZ2 LYS A 34 -3.729 11.544 10.508 1.00 2.61 H new ATOM 0 HZ3 LYS A 34 -3.829 10.197 11.538 1.00 2.61 H new ATOM 602 N PHE A 35 1.085 7.953 6.485 1.00 0.32 N ATOM 603 CA PHE A 35 2.179 7.202 7.042 1.00 0.32 C ATOM 604 C PHE A 35 3.469 7.488 6.306 1.00 0.30 C ATOM 605 O PHE A 35 4.511 7.038 6.749 1.00 0.33 O ATOM 606 CB PHE A 35 1.855 5.732 6.898 1.00 0.33 C ATOM 607 CG PHE A 35 2.844 4.835 7.593 1.00 0.32 C ATOM 608 CD1 PHE A 35 3.082 4.979 8.971 1.00 1.47 C ATOM 609 CD2 PHE A 35 3.528 3.854 6.857 1.00 1.31 C ATOM 610 CE1 PHE A 35 4.019 4.154 9.608 1.00 1.50 C ATOM 611 CE2 PHE A 35 4.420 2.994 7.503 1.00 1.30 C ATOM 612 CZ PHE A 35 4.699 3.177 8.869 1.00 0.40 C ATOM 0 H PHE A 35 0.747 7.585 5.596 1.00 0.32 H new ATOM 0 HA PHE A 35 2.310 7.484 8.087 1.00 0.32 H new ATOM 0 HB2 PHE A 35 0.860 5.545 7.301 1.00 0.33 H new ATOM 0 HB3 PHE A 35 1.824 5.476 5.839 1.00 0.33 H new ATOM 0 HD1 PHE A 35 2.544 5.724 9.538 1.00 1.47 H new ATOM 0 HD2 PHE A 35 3.365 3.764 5.793 1.00 1.31 H new ATOM 0 HE1 PHE A 35 4.216 4.271 10.663 1.00 1.50 H new ATOM 0 HE2 PHE A 35 4.893 2.192 6.956 1.00 1.30 H new ATOM 0 HZ PHE A 35 5.443 2.560 9.352 1.00 0.40 H new ATOM 622 N LEU A 36 3.422 8.216 5.196 1.00 0.29 N ATOM 623 CA LEU A 36 4.585 8.470 4.371 1.00 0.36 C ATOM 624 C LEU A 36 5.731 8.973 5.237 1.00 0.48 C ATOM 625 O LEU A 36 6.738 8.296 5.398 1.00 0.62 O ATOM 626 CB LEU A 36 4.207 9.488 3.281 1.00 0.36 C ATOM 627 CG LEU A 36 3.678 8.906 1.968 1.00 0.43 C ATOM 628 CD1 LEU A 36 3.564 10.024 0.924 1.00 0.98 C ATOM 629 CD2 LEU A 36 4.543 7.751 1.480 1.00 0.62 C ATOM 0 H LEU A 36 2.567 8.647 4.845 1.00 0.29 H new ATOM 0 HA LEU A 36 4.917 7.552 3.887 1.00 0.36 H new ATOM 0 HB2 LEU A 36 3.451 10.160 3.687 1.00 0.36 H new ATOM 0 HB3 LEU A 36 5.085 10.094 3.058 1.00 0.36 H new ATOM 0 HG LEU A 36 2.685 8.491 2.137 1.00 0.43 H new ATOM 0 HD11 LEU A 36 3.187 9.611 -0.012 1.00 0.98 H new ATOM 0 HD12 LEU A 36 2.878 10.790 1.285 1.00 0.98 H new ATOM 0 HD13 LEU A 36 4.546 10.467 0.756 1.00 0.98 H new ATOM 0 HD21 LEU A 36 4.138 7.362 0.546 1.00 0.62 H new ATOM 0 HD22 LEU A 36 5.561 8.103 1.315 1.00 0.62 H new ATOM 0 HD23 LEU A 36 4.550 6.960 2.230 1.00 0.62 H new ATOM 641 N GLU A 37 5.557 10.144 5.833 1.00 0.60 N ATOM 642 CA GLU A 37 6.514 10.723 6.756 1.00 0.76 C ATOM 643 C GLU A 37 6.444 10.075 8.144 1.00 0.74 C ATOM 644 O GLU A 37 7.359 10.230 8.948 1.00 1.34 O ATOM 645 CB GLU A 37 6.261 12.234 6.845 1.00 0.90 C ATOM 646 CG GLU A 37 4.796 12.620 7.134 1.00 2.26 C ATOM 647 CD GLU A 37 4.032 13.080 5.884 1.00 2.88 C ATOM 648 OE1 GLU A 37 4.117 12.365 4.861 1.00 3.87 O ATOM 649 OE2 GLU A 37 3.364 14.134 5.967 1.00 3.62 O ATOM 0 H GLU A 37 4.732 10.725 5.684 1.00 0.60 H new ATOM 0 HA GLU A 37 7.519 10.535 6.379 1.00 0.76 H new ATOM 0 HB2 GLU A 37 6.895 12.650 7.628 1.00 0.90 H new ATOM 0 HB3 GLU A 37 6.567 12.697 5.907 1.00 0.90 H new ATOM 0 HG2 GLU A 37 4.282 11.764 7.572 1.00 2.26 H new ATOM 0 HG3 GLU A 37 4.777 13.417 7.877 1.00 2.26 H new ATOM 656 N GLU A 38 5.375 9.336 8.435 1.00 0.56 N ATOM 657 CA GLU A 38 5.180 8.654 9.709 1.00 0.66 C ATOM 658 C GLU A 38 5.794 7.238 9.674 1.00 0.68 C ATOM 659 O GLU A 38 5.686 6.508 10.660 1.00 0.89 O ATOM 660 CB GLU A 38 3.671 8.692 10.058 1.00 0.85 C ATOM 661 CG GLU A 38 3.339 9.425 11.372 1.00 1.14 C ATOM 662 CD GLU A 38 1.968 10.133 11.353 1.00 2.05 C ATOM 663 OE1 GLU A 38 0.940 9.463 11.617 1.00 2.31 O ATOM 664 OE2 GLU A 38 1.959 11.366 11.141 1.00 3.65 O ATOM 0 H GLU A 38 4.607 9.193 7.779 1.00 0.56 H new ATOM 0 HA GLU A 38 5.710 9.163 10.513 1.00 0.66 H new ATOM 0 HB2 GLU A 38 3.134 9.175 9.241 1.00 0.85 H new ATOM 0 HB3 GLU A 38 3.300 7.669 10.123 1.00 0.85 H new ATOM 0 HG2 GLU A 38 3.357 8.708 12.193 1.00 1.14 H new ATOM 0 HG3 GLU A 38 4.117 10.162 11.574 1.00 1.14 H new ATOM 671 N HIS A 39 6.454 6.851 8.567 1.00 0.57 N ATOM 672 CA HIS A 39 7.081 5.551 8.360 1.00 0.57 C ATOM 673 C HIS A 39 8.522 5.612 8.838 1.00 0.56 C ATOM 674 O HIS A 39 9.286 6.452 8.366 1.00 0.73 O ATOM 675 CB HIS A 39 7.008 5.124 6.886 1.00 0.62 C ATOM 676 CG HIS A 39 7.774 3.875 6.482 1.00 0.44 C ATOM 677 ND1 HIS A 39 8.710 3.838 5.480 1.00 0.60 N ATOM 678 CD2 HIS A 39 7.561 2.579 6.885 1.00 0.43 C ATOM 679 CE1 HIS A 39 9.038 2.550 5.263 1.00 0.63 C ATOM 680 NE2 HIS A 39 8.330 1.739 6.071 1.00 0.40 N ATOM 0 H HIS A 39 6.564 7.469 7.763 1.00 0.57 H new ATOM 0 HA HIS A 39 6.541 4.801 8.937 1.00 0.57 H new ATOM 0 HB2 HIS A 39 5.959 4.974 6.630 1.00 0.62 H new ATOM 0 HB3 HIS A 39 7.369 5.953 6.277 1.00 0.62 H new ATOM 0 HD1 HIS A 39 9.091 4.645 4.986 1.00 0.60 H new ATOM 0 HD2 HIS A 39 6.913 2.263 7.689 1.00 0.43 H new ATOM 0 HE1 HIS A 39 9.768 2.214 4.541 1.00 0.63 H new ATOM 688 N PRO A 40 8.913 4.726 9.762 1.00 0.71 N ATOM 689 CA PRO A 40 10.277 4.640 10.227 1.00 0.64 C ATOM 690 C PRO A 40 11.146 4.037 9.120 1.00 1.04 C ATOM 691 O PRO A 40 11.256 2.824 8.973 1.00 1.99 O ATOM 692 CB PRO A 40 10.218 3.807 11.506 1.00 0.94 C ATOM 693 CG PRO A 40 8.965 2.948 11.347 1.00 1.35 C ATOM 694 CD PRO A 40 8.078 3.706 10.370 1.00 1.19 C ATOM 0 HA PRO A 40 10.733 5.604 10.455 1.00 0.64 H new ATOM 0 HB2 PRO A 40 11.110 3.191 11.619 1.00 0.94 H new ATOM 0 HB3 PRO A 40 10.154 4.441 12.390 1.00 0.94 H new ATOM 0 HG2 PRO A 40 9.213 1.958 10.965 1.00 1.35 H new ATOM 0 HG3 PRO A 40 8.463 2.804 12.304 1.00 1.35 H new ATOM 0 HD2 PRO A 40 7.672 3.035 9.613 1.00 1.19 H new ATOM 0 HD3 PRO A 40 7.229 4.156 10.885 1.00 1.19 H new ATOM 702 N GLY A 41 11.747 4.905 8.307 1.00 0.65 N ATOM 703 CA GLY A 41 12.668 4.498 7.264 1.00 1.02 C ATOM 704 C GLY A 41 12.764 5.588 6.213 1.00 0.67 C ATOM 705 O GLY A 41 13.783 6.260 6.089 1.00 0.93 O ATOM 0 H GLY A 41 11.603 5.913 8.359 1.00 0.65 H new ATOM 0 HA2 GLY A 41 13.652 4.303 7.690 1.00 1.02 H new ATOM 0 HA3 GLY A 41 12.328 3.568 6.808 1.00 1.02 H new ATOM 709 N GLY A 42 11.692 5.747 5.443 1.00 0.68 N ATOM 710 CA GLY A 42 11.588 6.743 4.397 1.00 1.04 C ATOM 711 C GLY A 42 10.118 7.057 4.159 1.00 0.95 C ATOM 712 O GLY A 42 9.299 6.885 5.049 1.00 1.71 O ATOM 0 H GLY A 42 10.856 5.171 5.536 1.00 0.68 H new ATOM 0 HA2 GLY A 42 12.125 7.647 4.683 1.00 1.04 H new ATOM 0 HA3 GLY A 42 12.048 6.376 3.480 1.00 1.04 H new ATOM 716 N GLU A 43 9.816 7.458 2.931 1.00 0.51 N ATOM 717 CA GLU A 43 8.529 7.910 2.397 1.00 0.42 C ATOM 718 C GLU A 43 8.528 7.645 0.896 1.00 0.39 C ATOM 719 O GLU A 43 7.573 7.124 0.334 1.00 0.38 O ATOM 720 CB GLU A 43 8.373 9.422 2.654 1.00 0.52 C ATOM 721 CG GLU A 43 7.468 10.175 1.652 1.00 2.12 C ATOM 722 CD GLU A 43 8.182 10.642 0.375 1.00 2.68 C ATOM 723 OE1 GLU A 43 9.408 10.875 0.454 1.00 2.85 O ATOM 724 OE2 GLU A 43 7.500 10.723 -0.672 1.00 4.11 O ATOM 0 H GLU A 43 10.536 7.478 2.209 1.00 0.51 H new ATOM 0 HA GLU A 43 7.706 7.382 2.878 1.00 0.42 H new ATOM 0 HB2 GLU A 43 7.971 9.563 3.657 1.00 0.52 H new ATOM 0 HB3 GLU A 43 9.362 9.880 2.639 1.00 0.52 H new ATOM 0 HG2 GLU A 43 6.638 9.526 1.372 1.00 2.12 H new ATOM 0 HG3 GLU A 43 7.039 11.044 2.151 1.00 2.12 H new ATOM 731 N GLU A 44 9.637 8.013 0.264 1.00 0.47 N ATOM 732 CA GLU A 44 9.765 7.949 -1.206 1.00 0.48 C ATOM 733 C GLU A 44 9.699 6.492 -1.622 1.00 0.46 C ATOM 734 O GLU A 44 9.141 6.165 -2.664 1.00 0.45 O ATOM 735 CB GLU A 44 11.075 8.530 -1.775 1.00 0.58 C ATOM 736 CG GLU A 44 11.035 8.609 -3.324 1.00 1.34 C ATOM 737 CD GLU A 44 12.420 8.730 -3.965 1.00 2.00 C ATOM 738 OE1 GLU A 44 12.927 9.871 -4.039 1.00 2.69 O ATOM 739 OE2 GLU A 44 12.939 7.684 -4.412 1.00 3.13 O ATOM 0 H GLU A 44 10.469 8.362 0.740 1.00 0.47 H new ATOM 0 HA GLU A 44 8.953 8.559 -1.603 1.00 0.48 H new ATOM 0 HB2 GLU A 44 11.242 9.525 -1.363 1.00 0.58 H new ATOM 0 HB3 GLU A 44 11.915 7.910 -1.463 1.00 0.58 H new ATOM 0 HG2 GLU A 44 10.540 7.719 -3.713 1.00 1.34 H new ATOM 0 HG3 GLU A 44 10.430 9.466 -3.621 1.00 1.34 H new ATOM 746 N VAL A 45 10.207 5.593 -0.777 1.00 0.52 N ATOM 747 CA VAL A 45 10.020 4.187 -1.020 1.00 0.57 C ATOM 748 C VAL A 45 8.536 3.896 -1.121 1.00 0.50 C ATOM 749 O VAL A 45 8.159 3.137 -2.016 1.00 0.52 O ATOM 750 CB VAL A 45 10.675 3.326 0.059 1.00 0.65 C ATOM 751 CG1 VAL A 45 12.165 3.143 -0.234 1.00 1.01 C ATOM 752 CG2 VAL A 45 10.466 3.863 1.483 1.00 1.12 C ATOM 0 H VAL A 45 10.739 5.821 0.063 1.00 0.52 H new ATOM 0 HA VAL A 45 10.509 3.930 -1.960 1.00 0.57 H new ATOM 0 HB VAL A 45 10.175 2.358 0.023 1.00 0.65 H new ATOM 0 HG11 VAL A 45 12.616 2.527 0.544 1.00 1.01 H new ATOM 0 HG12 VAL A 45 12.288 2.654 -1.200 1.00 1.01 H new ATOM 0 HG13 VAL A 45 12.654 4.117 -0.255 1.00 1.01 H new ATOM 0 HG21 VAL A 45 10.958 3.202 2.197 1.00 1.12 H new ATOM 0 HG22 VAL A 45 10.892 4.863 1.561 1.00 1.12 H new ATOM 0 HG23 VAL A 45 9.399 3.905 1.703 1.00 1.12 H new ATOM 762 N LEU A 46 7.663 4.513 -0.296 1.00 0.49 N ATOM 763 CA LEU A 46 6.280 4.141 -0.557 1.00 0.36 C ATOM 764 C LEU A 46 5.778 4.681 -1.916 1.00 0.36 C ATOM 765 O LEU A 46 4.832 4.138 -2.485 1.00 0.41 O ATOM 766 CB LEU A 46 5.426 4.605 0.608 1.00 0.39 C ATOM 767 CG LEU A 46 6.124 4.433 1.980 1.00 0.40 C ATOM 768 CD1 LEU A 46 5.156 4.644 3.137 1.00 0.54 C ATOM 769 CD2 LEU A 46 6.825 3.079 2.142 1.00 0.45 C ATOM 0 H LEU A 46 7.858 5.178 0.453 1.00 0.49 H new ATOM 0 HA LEU A 46 6.206 3.057 -0.638 1.00 0.36 H new ATOM 0 HB2 LEU A 46 5.169 5.655 0.467 1.00 0.39 H new ATOM 0 HB3 LEU A 46 4.491 4.046 0.610 1.00 0.39 H new ATOM 0 HG LEU A 46 6.892 5.206 2.005 1.00 0.40 H new ATOM 0 HD11 LEU A 46 5.684 4.515 4.082 1.00 0.54 H new ATOM 0 HD12 LEU A 46 4.743 5.652 3.087 1.00 0.54 H new ATOM 0 HD13 LEU A 46 4.347 3.917 3.071 1.00 0.54 H new ATOM 0 HD21 LEU A 46 7.292 3.027 3.125 1.00 0.45 H new ATOM 0 HD22 LEU A 46 6.094 2.277 2.045 1.00 0.45 H new ATOM 0 HD23 LEU A 46 7.588 2.970 1.371 1.00 0.45 H new ATOM 781 N ARG A 47 6.421 5.715 -2.475 1.00 0.37 N ATOM 782 CA ARG A 47 6.091 6.248 -3.795 1.00 0.43 C ATOM 783 C ARG A 47 6.697 5.433 -4.935 1.00 0.47 C ATOM 784 O ARG A 47 6.137 5.436 -6.029 1.00 0.53 O ATOM 785 CB ARG A 47 6.568 7.700 -3.931 1.00 0.52 C ATOM 786 CG ARG A 47 5.620 8.498 -4.838 1.00 0.97 C ATOM 787 CD ARG A 47 6.339 9.714 -5.431 1.00 1.44 C ATOM 788 NE ARG A 47 6.959 9.386 -6.726 1.00 2.58 N ATOM 789 CZ ARG A 47 7.935 10.079 -7.326 1.00 3.21 C ATOM 790 NH1 ARG A 47 8.492 11.124 -6.713 1.00 3.33 N ATOM 791 NH2 ARG A 47 8.346 9.729 -8.546 1.00 4.43 N ATOM 0 H ARG A 47 7.189 6.205 -2.017 1.00 0.37 H new ATOM 0 HA ARG A 47 5.005 6.192 -3.874 1.00 0.43 H new ATOM 0 HB2 ARG A 47 6.617 8.166 -2.947 1.00 0.52 H new ATOM 0 HB3 ARG A 47 7.577 7.720 -4.343 1.00 0.52 H new ATOM 0 HG2 ARG A 47 5.252 7.859 -5.641 1.00 0.97 H new ATOM 0 HG3 ARG A 47 4.751 8.825 -4.267 1.00 0.97 H new ATOM 0 HD2 ARG A 47 5.630 10.532 -5.561 1.00 1.44 H new ATOM 0 HD3 ARG A 47 7.103 10.062 -4.736 1.00 1.44 H new ATOM 0 HE ARG A 47 6.614 8.557 -7.209 1.00 2.58 H new ATOM 0 HH11 ARG A 47 8.175 11.398 -5.783 1.00 3.33 H new ATOM 0 HH12 ARG A 47 9.235 11.649 -7.174 1.00 3.33 H new ATOM 0 HH21 ARG A 47 7.917 8.935 -9.020 1.00 4.43 H new ATOM 0 HH22 ARG A 47 9.089 10.256 -9.004 1.00 4.43 H new ATOM 805 N GLU A 48 7.812 4.732 -4.719 1.00 0.48 N ATOM 806 CA GLU A 48 8.468 3.983 -5.795 1.00 0.53 C ATOM 807 C GLU A 48 7.601 2.808 -6.245 1.00 0.47 C ATOM 808 O GLU A 48 7.781 2.280 -7.337 1.00 0.61 O ATOM 809 CB GLU A 48 9.855 3.474 -5.356 1.00 0.58 C ATOM 810 CG GLU A 48 10.996 4.164 -6.118 1.00 0.73 C ATOM 811 CD GLU A 48 12.199 3.231 -6.285 1.00 1.33 C ATOM 812 OE1 GLU A 48 12.791 2.854 -5.249 1.00 2.68 O ATOM 813 OE2 GLU A 48 12.499 2.888 -7.452 1.00 1.77 O ATOM 0 H GLU A 48 8.278 4.667 -3.814 1.00 0.48 H new ATOM 0 HA GLU A 48 8.601 4.665 -6.635 1.00 0.53 H new ATOM 0 HB2 GLU A 48 9.980 3.644 -4.287 1.00 0.58 H new ATOM 0 HB3 GLU A 48 9.912 2.397 -5.517 1.00 0.58 H new ATOM 0 HG2 GLU A 48 10.641 4.482 -7.098 1.00 0.73 H new ATOM 0 HG3 GLU A 48 11.302 5.063 -5.583 1.00 0.73 H new ATOM 820 N GLN A 49 6.640 2.421 -5.408 1.00 0.35 N ATOM 821 CA GLN A 49 5.732 1.315 -5.645 1.00 0.36 C ATOM 822 C GLN A 49 4.287 1.792 -5.511 1.00 0.36 C ATOM 823 O GLN A 49 3.367 0.991 -5.370 1.00 0.37 O ATOM 824 CB GLN A 49 6.035 0.240 -4.610 1.00 0.37 C ATOM 825 CG GLN A 49 7.485 -0.262 -4.663 1.00 0.41 C ATOM 826 CD GLN A 49 7.746 -1.207 -5.832 1.00 0.85 C ATOM 827 OE1 GLN A 49 7.007 -1.234 -6.808 1.00 1.59 O ATOM 828 NE2 GLN A 49 8.796 -2.013 -5.739 1.00 1.13 N ATOM 0 H GLN A 49 6.472 2.889 -4.517 1.00 0.35 H new ATOM 0 HA GLN A 49 5.863 0.916 -6.651 1.00 0.36 H new ATOM 0 HB2 GLN A 49 5.831 0.635 -3.615 1.00 0.37 H new ATOM 0 HB3 GLN A 49 5.360 -0.602 -4.763 1.00 0.37 H new ATOM 0 HG2 GLN A 49 8.157 0.593 -4.737 1.00 0.41 H new ATOM 0 HG3 GLN A 49 7.721 -0.773 -3.730 1.00 0.41 H new ATOM 0 HE21 GLN A 49 9.398 -1.973 -4.917 1.00 1.13 H new ATOM 0 HE22 GLN A 49 9.001 -2.672 -6.490 1.00 1.13 H new ATOM 837 N ALA A 50 4.084 3.108 -5.501 1.00 0.43 N ATOM 838 CA ALA A 50 2.764 3.707 -5.409 1.00 0.48 C ATOM 839 C ALA A 50 1.835 3.149 -6.482 1.00 0.37 C ATOM 840 O ALA A 50 2.204 3.040 -7.649 1.00 0.41 O ATOM 841 CB ALA A 50 2.844 5.223 -5.552 1.00 0.67 C ATOM 0 H ALA A 50 4.841 3.790 -5.557 1.00 0.43 H new ATOM 0 HA ALA A 50 2.362 3.460 -4.426 1.00 0.48 H new ATOM 0 HB1 ALA A 50 1.843 5.649 -5.480 1.00 0.67 H new ATOM 0 HB2 ALA A 50 3.470 5.631 -4.758 1.00 0.67 H new ATOM 0 HB3 ALA A 50 3.276 5.475 -6.520 1.00 0.67 H new ATOM 847 N GLY A 51 0.607 2.827 -6.081 1.00 0.37 N ATOM 848 CA GLY A 51 -0.401 2.191 -6.906 1.00 0.42 C ATOM 849 C GLY A 51 0.116 0.922 -7.591 1.00 0.42 C ATOM 850 O GLY A 51 -0.413 0.536 -8.631 1.00 0.49 O ATOM 0 H GLY A 51 0.280 3.012 -5.133 1.00 0.37 H new ATOM 0 HA2 GLY A 51 -1.265 1.941 -6.290 1.00 0.42 H new ATOM 0 HA3 GLY A 51 -0.743 2.896 -7.664 1.00 0.42 H new ATOM 854 N GLY A 52 1.151 0.289 -7.032 1.00 0.43 N ATOM 855 CA GLY A 52 1.900 -0.795 -7.635 1.00 0.46 C ATOM 856 C GLY A 52 2.300 -1.805 -6.564 1.00 0.54 C ATOM 857 O GLY A 52 1.952 -1.662 -5.394 1.00 0.60 O ATOM 0 H GLY A 52 1.498 0.536 -6.105 1.00 0.43 H new ATOM 0 HA2 GLY A 52 1.298 -1.283 -8.401 1.00 0.46 H new ATOM 0 HA3 GLY A 52 2.789 -0.404 -8.129 1.00 0.46 H new ATOM 861 N ASP A 53 2.983 -2.868 -6.967 1.00 0.60 N ATOM 862 CA ASP A 53 3.283 -4.023 -6.151 1.00 0.64 C ATOM 863 C ASP A 53 4.545 -3.787 -5.325 1.00 0.64 C ATOM 864 O ASP A 53 5.657 -4.100 -5.738 1.00 0.74 O ATOM 865 CB ASP A 53 3.366 -5.299 -7.012 1.00 0.67 C ATOM 866 CG ASP A 53 3.458 -5.111 -8.530 1.00 2.32 C ATOM 867 OD1 ASP A 53 4.337 -4.344 -8.976 1.00 3.90 O ATOM 868 OD2 ASP A 53 2.584 -5.676 -9.224 1.00 2.88 O ATOM 0 H ASP A 53 3.356 -2.946 -7.913 1.00 0.60 H new ATOM 0 HA ASP A 53 2.467 -4.176 -5.445 1.00 0.64 H new ATOM 0 HB2 ASP A 53 4.236 -5.870 -6.688 1.00 0.67 H new ATOM 0 HB3 ASP A 53 2.488 -5.909 -6.799 1.00 0.67 H new ATOM 873 N ALA A 54 4.375 -3.279 -4.103 1.00 0.61 N ATOM 874 CA ALA A 54 5.517 -3.040 -3.230 1.00 0.62 C ATOM 875 C ALA A 54 5.906 -4.305 -2.468 1.00 0.69 C ATOM 876 O ALA A 54 6.835 -4.275 -1.665 1.00 0.68 O ATOM 877 CB ALA A 54 5.216 -1.893 -2.263 1.00 0.58 C ATOM 0 H ALA A 54 3.470 -3.030 -3.703 1.00 0.61 H new ATOM 0 HA ALA A 54 6.366 -2.756 -3.852 1.00 0.62 H new ATOM 0 HB1 ALA A 54 6.078 -1.726 -1.617 1.00 0.58 H new ATOM 0 HB2 ALA A 54 5.005 -0.986 -2.829 1.00 0.58 H new ATOM 0 HB3 ALA A 54 4.350 -2.149 -1.653 1.00 0.58 H new ATOM 883 N THR A 55 5.183 -5.407 -2.679 1.00 0.77 N ATOM 884 CA THR A 55 5.375 -6.664 -1.992 1.00 0.85 C ATOM 885 C THR A 55 6.805 -7.156 -2.103 1.00 0.89 C ATOM 886 O THR A 55 7.346 -7.630 -1.112 1.00 0.88 O ATOM 887 CB THR A 55 4.381 -7.672 -2.576 1.00 1.00 C ATOM 888 OG1 THR A 55 3.087 -7.102 -2.686 1.00 1.32 O ATOM 889 CG2 THR A 55 4.300 -8.888 -1.676 1.00 1.03 C ATOM 0 H THR A 55 4.424 -5.439 -3.359 1.00 0.77 H new ATOM 0 HA THR A 55 5.190 -6.534 -0.926 1.00 0.85 H new ATOM 0 HB THR A 55 4.731 -7.957 -3.568 1.00 1.00 H new ATOM 0 HG1 THR A 55 2.558 -7.614 -3.333 1.00 1.32 H new ATOM 0 HG21 THR A 55 3.592 -9.604 -2.094 1.00 1.03 H new ATOM 0 HG22 THR A 55 5.284 -9.352 -1.602 1.00 1.03 H new ATOM 0 HG23 THR A 55 3.966 -8.585 -0.684 1.00 1.03 H new ATOM 897 N GLU A 56 7.429 -6.982 -3.269 1.00 0.97 N ATOM 898 CA GLU A 56 8.836 -7.301 -3.458 1.00 1.08 C ATOM 899 C GLU A 56 9.674 -6.638 -2.370 1.00 0.93 C ATOM 900 O GLU A 56 10.494 -7.308 -1.765 1.00 1.00 O ATOM 901 CB GLU A 56 9.275 -6.842 -4.855 1.00 1.27 C ATOM 902 CG GLU A 56 9.144 -7.970 -5.885 1.00 1.85 C ATOM 903 CD GLU A 56 10.371 -8.883 -5.891 1.00 2.83 C ATOM 904 OE1 GLU A 56 11.410 -8.432 -6.422 1.00 3.74 O ATOM 905 OE2 GLU A 56 10.236 -10.022 -5.394 1.00 3.71 O ATOM 0 H GLU A 56 6.971 -6.617 -4.104 1.00 0.97 H new ATOM 0 HA GLU A 56 8.985 -8.378 -3.382 1.00 1.08 H new ATOM 0 HB2 GLU A 56 8.669 -5.991 -5.167 1.00 1.27 H new ATOM 0 HB3 GLU A 56 10.309 -6.500 -4.818 1.00 1.27 H new ATOM 0 HG2 GLU A 56 8.254 -8.560 -5.666 1.00 1.85 H new ATOM 0 HG3 GLU A 56 9.006 -7.541 -6.877 1.00 1.85 H new ATOM 912 N ASN A 57 9.449 -5.355 -2.069 1.00 0.87 N ATOM 913 CA ASN A 57 10.203 -4.644 -1.044 1.00 0.82 C ATOM 914 C ASN A 57 9.835 -5.127 0.343 1.00 0.68 C ATOM 915 O ASN A 57 10.706 -5.527 1.110 1.00 0.69 O ATOM 916 CB ASN A 57 9.928 -3.142 -1.109 1.00 0.86 C ATOM 917 CG ASN A 57 10.858 -2.462 -2.088 1.00 1.01 C ATOM 918 OD1 ASN A 57 10.431 -1.979 -3.133 1.00 1.81 O ATOM 919 ND2 ASN A 57 12.143 -2.437 -1.756 1.00 2.05 N ATOM 0 H ASN A 57 8.740 -4.786 -2.531 1.00 0.87 H new ATOM 0 HA ASN A 57 11.258 -4.841 -1.235 1.00 0.82 H new ATOM 0 HB2 ASN A 57 8.893 -2.971 -1.406 1.00 0.86 H new ATOM 0 HB3 ASN A 57 10.052 -2.703 -0.119 1.00 0.86 H new ATOM 0 HD21 ASN A 57 12.823 -2.003 -2.381 1.00 2.05 H new ATOM 0 HD22 ASN A 57 12.451 -2.852 -0.876 1.00 2.05 H new ATOM 926 N PHE A 58 8.548 -5.023 0.676 1.00 0.62 N ATOM 927 CA PHE A 58 8.031 -5.534 1.964 1.00 0.48 C ATOM 928 C PHE A 58 8.665 -6.879 2.377 1.00 0.52 C ATOM 929 O PHE A 58 9.002 -7.056 3.550 1.00 0.47 O ATOM 930 CB PHE A 58 6.501 -5.656 1.922 1.00 0.58 C ATOM 931 CG PHE A 58 5.823 -5.942 3.259 1.00 0.68 C ATOM 932 CD1 PHE A 58 5.829 -7.241 3.806 1.00 2.00 C ATOM 933 CD2 PHE A 58 5.142 -4.914 3.942 1.00 1.39 C ATOM 934 CE1 PHE A 58 5.177 -7.505 5.025 1.00 2.20 C ATOM 935 CE2 PHE A 58 4.480 -5.179 5.155 1.00 1.50 C ATOM 936 CZ PHE A 58 4.501 -6.474 5.701 1.00 1.27 C ATOM 0 H PHE A 58 7.840 -4.593 0.081 1.00 0.62 H new ATOM 0 HA PHE A 58 8.315 -4.805 2.723 1.00 0.48 H new ATOM 0 HB2 PHE A 58 6.092 -4.730 1.519 1.00 0.58 H new ATOM 0 HB3 PHE A 58 6.237 -6.451 1.224 1.00 0.58 H new ATOM 0 HD1 PHE A 58 6.338 -8.039 3.286 1.00 2.00 H new ATOM 0 HD2 PHE A 58 5.128 -3.915 3.531 1.00 1.39 H new ATOM 0 HE1 PHE A 58 5.196 -8.501 5.442 1.00 2.20 H new ATOM 0 HE2 PHE A 58 3.955 -4.386 5.667 1.00 1.50 H new ATOM 0 HZ PHE A 58 4.000 -6.676 6.636 1.00 1.27 H new ATOM 946 N GLU A 59 8.825 -7.816 1.437 1.00 0.70 N ATOM 947 CA GLU A 59 9.394 -9.140 1.683 1.00 0.81 C ATOM 948 C GLU A 59 10.921 -9.122 1.640 1.00 0.84 C ATOM 949 O GLU A 59 11.545 -9.796 2.454 1.00 0.88 O ATOM 950 CB GLU A 59 8.908 -10.120 0.596 1.00 1.03 C ATOM 951 CG GLU A 59 7.796 -11.056 1.073 1.00 1.29 C ATOM 952 CD GLU A 59 8.367 -12.298 1.759 1.00 1.62 C ATOM 953 OE1 GLU A 59 8.545 -12.235 2.996 1.00 2.21 O ATOM 954 OE2 GLU A 59 8.586 -13.301 1.042 1.00 2.69 O ATOM 0 H GLU A 59 8.556 -7.670 0.464 1.00 0.70 H new ATOM 0 HA GLU A 59 9.069 -9.451 2.676 1.00 0.81 H new ATOM 0 HB2 GLU A 59 8.550 -9.551 -0.262 1.00 1.03 H new ATOM 0 HB3 GLU A 59 9.753 -10.717 0.252 1.00 1.03 H new ATOM 0 HG2 GLU A 59 7.143 -10.524 1.765 1.00 1.29 H new ATOM 0 HG3 GLU A 59 7.183 -11.357 0.224 1.00 1.29 H new ATOM 961 N ASP A 60 11.526 -8.362 0.717 1.00 0.89 N ATOM 962 CA ASP A 60 12.984 -8.264 0.565 1.00 1.01 C ATOM 963 C ASP A 60 13.577 -7.921 1.919 1.00 0.89 C ATOM 964 O ASP A 60 14.600 -8.462 2.335 1.00 1.00 O ATOM 965 CB ASP A 60 13.387 -7.141 -0.418 1.00 1.20 C ATOM 966 CG ASP A 60 14.289 -7.609 -1.559 1.00 1.41 C ATOM 967 OD1 ASP A 60 14.115 -8.758 -2.016 1.00 1.54 O ATOM 968 OD2 ASP A 60 15.154 -6.795 -1.956 1.00 2.61 O ATOM 0 H ASP A 60 11.010 -7.791 0.047 1.00 0.89 H new ATOM 0 HA ASP A 60 13.350 -9.215 0.179 1.00 1.01 H new ATOM 0 HB2 ASP A 60 12.484 -6.700 -0.840 1.00 1.20 H new ATOM 0 HB3 ASP A 60 13.898 -6.353 0.136 1.00 1.20 H new ATOM 973 N VAL A 61 12.905 -6.990 2.598 1.00 0.75 N ATOM 974 CA VAL A 61 13.300 -6.570 3.920 1.00 0.81 C ATOM 975 C VAL A 61 12.778 -7.503 4.987 1.00 0.65 C ATOM 976 O VAL A 61 13.488 -7.740 5.961 1.00 0.87 O ATOM 977 CB VAL A 61 12.980 -5.080 4.144 1.00 0.98 C ATOM 978 CG1 VAL A 61 13.289 -4.170 2.934 1.00 2.12 C ATOM 979 CG2 VAL A 61 11.505 -4.895 4.486 1.00 2.28 C ATOM 0 H VAL A 61 12.077 -6.515 2.239 1.00 0.75 H new ATOM 0 HA VAL A 61 14.384 -6.647 4.005 1.00 0.81 H new ATOM 0 HB VAL A 61 13.632 -4.780 4.965 1.00 0.98 H new ATOM 0 HG11 VAL A 61 13.034 -3.139 3.179 1.00 2.12 H new ATOM 0 HG12 VAL A 61 14.350 -4.233 2.693 1.00 2.12 H new ATOM 0 HG13 VAL A 61 12.702 -4.495 2.075 1.00 2.12 H new ATOM 0 HG21 VAL A 61 11.297 -3.836 4.641 1.00 2.28 H new ATOM 0 HG22 VAL A 61 10.892 -5.269 3.666 1.00 2.28 H new ATOM 0 HG23 VAL A 61 11.270 -5.448 5.396 1.00 2.28 H new ATOM 989 N GLY A 62 11.596 -8.088 4.807 1.00 0.45 N ATOM 990 CA GLY A 62 11.176 -9.114 5.731 1.00 0.60 C ATOM 991 C GLY A 62 10.751 -8.392 6.994 1.00 0.76 C ATOM 992 O GLY A 62 11.320 -8.604 8.062 1.00 1.74 O ATOM 0 H GLY A 62 10.940 -7.874 4.056 1.00 0.45 H new ATOM 0 HA2 GLY A 62 10.352 -9.696 5.319 1.00 0.60 H new ATOM 0 HA3 GLY A 62 11.989 -9.811 5.935 1.00 0.60 H new ATOM 996 N HIS A 63 9.791 -7.473 6.823 1.00 0.52 N ATOM 997 CA HIS A 63 9.400 -6.486 7.816 1.00 0.42 C ATOM 998 C HIS A 63 9.125 -7.100 9.186 1.00 0.57 C ATOM 999 O HIS A 63 8.784 -8.276 9.317 1.00 1.21 O ATOM 1000 CB HIS A 63 8.144 -5.729 7.345 1.00 0.46 C ATOM 1001 CG HIS A 63 8.385 -4.441 6.600 1.00 0.41 C ATOM 1002 ND1 HIS A 63 8.691 -4.347 5.271 1.00 0.42 N ATOM 1003 CD2 HIS A 63 8.226 -3.169 7.090 1.00 0.38 C ATOM 1004 CE1 HIS A 63 8.731 -3.040 4.953 1.00 0.40 C ATOM 1005 NE2 HIS A 63 8.441 -2.279 6.028 1.00 0.37 N ATOM 0 H HIS A 63 9.253 -7.401 5.959 1.00 0.52 H new ATOM 0 HA HIS A 63 10.242 -5.802 7.922 1.00 0.42 H new ATOM 0 HB2 HIS A 63 7.564 -6.393 6.704 1.00 0.46 H new ATOM 0 HB3 HIS A 63 7.528 -5.510 8.217 1.00 0.46 H new ATOM 0 HD2 HIS A 63 7.980 -2.902 8.107 1.00 0.38 H new ATOM 0 HE1 HIS A 63 8.963 -2.654 3.972 1.00 0.40 H new ATOM 0 HE2 HIS A 63 8.389 -1.261 6.062 1.00 0.37 H new ATOM 1013 N SER A 64 9.202 -6.242 10.203 1.00 0.53 N ATOM 1014 CA SER A 64 8.885 -6.568 11.577 1.00 0.73 C ATOM 1015 C SER A 64 7.377 -6.762 11.767 1.00 0.71 C ATOM 1016 O SER A 64 6.561 -6.449 10.897 1.00 0.56 O ATOM 1017 CB SER A 64 9.373 -5.407 12.447 1.00 0.94 C ATOM 1018 OG SER A 64 10.688 -5.055 12.065 1.00 1.86 O ATOM 0 H SER A 64 9.497 -5.273 10.081 1.00 0.53 H new ATOM 0 HA SER A 64 9.372 -7.502 11.857 1.00 0.73 H new ATOM 0 HB2 SER A 64 8.708 -4.550 12.336 1.00 0.94 H new ATOM 0 HB3 SER A 64 9.352 -5.692 13.499 1.00 0.94 H new ATOM 0 HG SER A 64 11.002 -4.311 12.620 1.00 1.86 H new ATOM 1024 N THR A 65 6.985 -7.232 12.947 1.00 0.96 N ATOM 1025 CA THR A 65 5.598 -7.502 13.259 1.00 1.02 C ATOM 1026 C THR A 65 4.807 -6.211 13.478 1.00 0.93 C ATOM 1027 O THR A 65 3.676 -6.106 13.014 1.00 0.87 O ATOM 1028 CB THR A 65 5.607 -8.401 14.493 1.00 1.30 C ATOM 1029 OG1 THR A 65 6.378 -9.541 14.168 1.00 1.53 O ATOM 1030 CG2 THR A 65 4.204 -8.809 14.932 1.00 1.32 C ATOM 0 H THR A 65 7.628 -7.435 13.712 1.00 0.96 H new ATOM 0 HA THR A 65 5.094 -7.999 12.430 1.00 1.02 H new ATOM 0 HB THR A 65 6.034 -7.857 15.335 1.00 1.30 H new ATOM 0 HG1 THR A 65 6.410 -10.145 14.939 1.00 1.53 H new ATOM 0 HG21 THR A 65 4.270 -9.447 15.813 1.00 1.32 H new ATOM 0 HG22 THR A 65 3.624 -7.918 15.172 1.00 1.32 H new ATOM 0 HG23 THR A 65 3.714 -9.354 14.125 1.00 1.32 H new ATOM 1038 N ASP A 66 5.412 -5.203 14.113 1.00 1.00 N ATOM 1039 CA ASP A 66 4.764 -3.909 14.360 1.00 1.04 C ATOM 1040 C ASP A 66 4.337 -3.270 13.030 1.00 0.85 C ATOM 1041 O ASP A 66 3.307 -2.614 12.894 1.00 0.85 O ATOM 1042 CB ASP A 66 5.761 -3.000 15.104 1.00 1.24 C ATOM 1043 CG ASP A 66 5.121 -2.220 16.249 1.00 2.11 C ATOM 1044 OD1 ASP A 66 3.926 -1.885 16.125 1.00 2.92 O ATOM 1045 OD2 ASP A 66 5.854 -1.974 17.232 1.00 2.91 O ATOM 0 H ASP A 66 6.365 -5.260 14.471 1.00 1.00 H new ATOM 0 HA ASP A 66 3.870 -4.046 14.968 1.00 1.04 H new ATOM 0 HB2 ASP A 66 6.575 -3.609 15.498 1.00 1.24 H new ATOM 0 HB3 ASP A 66 6.202 -2.298 14.396 1.00 1.24 H new ATOM 1050 N ALA A 67 5.118 -3.531 11.984 1.00 0.70 N ATOM 1051 CA ALA A 67 4.763 -3.121 10.642 1.00 0.55 C ATOM 1052 C ALA A 67 3.660 -3.994 10.065 1.00 0.42 C ATOM 1053 O ALA A 67 2.757 -3.495 9.389 1.00 0.53 O ATOM 1054 CB ALA A 67 5.998 -3.226 9.767 1.00 0.62 C ATOM 0 H ALA A 67 6.006 -4.029 12.049 1.00 0.70 H new ATOM 0 HA ALA A 67 4.394 -2.096 10.674 1.00 0.55 H new ATOM 0 HB1 ALA A 67 5.751 -2.921 8.750 1.00 0.62 H new ATOM 0 HB2 ALA A 67 6.779 -2.576 10.161 1.00 0.62 H new ATOM 0 HB3 ALA A 67 6.353 -4.257 9.760 1.00 0.62 H new ATOM 1060 N ARG A 68 3.694 -5.303 10.328 1.00 0.44 N ATOM 1061 CA ARG A 68 2.589 -6.132 9.883 1.00 0.54 C ATOM 1062 C ARG A 68 1.258 -5.574 10.465 1.00 0.55 C ATOM 1063 O ARG A 68 0.206 -5.773 9.861 1.00 0.63 O ATOM 1064 CB ARG A 68 2.759 -7.597 10.295 1.00 0.78 C ATOM 1065 CG ARG A 68 2.365 -8.486 9.103 1.00 1.23 C ATOM 1066 CD ARG A 68 3.614 -9.041 8.404 1.00 1.77 C ATOM 1067 NE ARG A 68 3.912 -10.392 8.896 1.00 2.39 N ATOM 1068 CZ ARG A 68 4.941 -11.157 8.517 1.00 3.24 C ATOM 1069 NH1 ARG A 68 5.898 -10.663 7.732 1.00 4.04 N ATOM 1070 NH2 ARG A 68 4.997 -12.425 8.927 1.00 4.01 N ATOM 0 H ARG A 68 4.442 -5.788 10.824 1.00 0.44 H new ATOM 0 HA ARG A 68 2.569 -6.101 8.794 1.00 0.54 H new ATOM 0 HB2 ARG A 68 3.791 -7.791 10.588 1.00 0.78 H new ATOM 0 HB3 ARG A 68 2.134 -7.823 11.159 1.00 0.78 H new ATOM 0 HG2 ARG A 68 1.739 -9.309 9.448 1.00 1.23 H new ATOM 0 HG3 ARG A 68 1.771 -7.910 8.394 1.00 1.23 H new ATOM 0 HD2 ARG A 68 3.456 -9.065 7.326 1.00 1.77 H new ATOM 0 HD3 ARG A 68 4.464 -8.384 8.587 1.00 1.77 H new ATOM 0 HE ARG A 68 3.276 -10.783 9.591 1.00 2.39 H new ATOM 0 HH11 ARG A 68 5.849 -9.695 7.416 1.00 4.04 H new ATOM 0 HH12 ARG A 68 6.680 -11.253 7.447 1.00 4.04 H new ATOM 0 HH21 ARG A 68 4.260 -12.801 9.523 1.00 4.01 H new ATOM 0 HH22 ARG A 68 5.777 -13.018 8.644 1.00 4.01 H new ATOM 1084 N GLU A 69 1.295 -4.901 11.633 1.00 0.57 N ATOM 1085 CA GLU A 69 0.121 -4.352 12.325 1.00 0.69 C ATOM 1086 C GLU A 69 -0.424 -3.099 11.654 1.00 0.63 C ATOM 1087 O GLU A 69 -1.617 -3.031 11.374 1.00 0.66 O ATOM 1088 CB GLU A 69 0.418 -4.000 13.796 1.00 1.03 C ATOM 1089 CG GLU A 69 0.075 -5.149 14.743 1.00 1.31 C ATOM 1090 CD GLU A 69 -0.313 -4.633 16.131 1.00 1.85 C ATOM 1091 OE1 GLU A 69 -1.430 -4.076 16.231 1.00 2.65 O ATOM 1092 OE2 GLU A 69 0.486 -4.834 17.070 1.00 2.82 O ATOM 0 H GLU A 69 2.167 -4.722 12.130 1.00 0.57 H new ATOM 0 HA GLU A 69 -0.623 -5.147 12.275 1.00 0.69 H new ATOM 0 HB2 GLU A 69 1.473 -3.746 13.902 1.00 1.03 H new ATOM 0 HB3 GLU A 69 -0.152 -3.115 14.079 1.00 1.03 H new ATOM 0 HG2 GLU A 69 -0.747 -5.732 14.327 1.00 1.31 H new ATOM 0 HG3 GLU A 69 0.930 -5.819 14.829 1.00 1.31 H new ATOM 1099 N LEU A 70 0.407 -2.086 11.407 1.00 0.70 N ATOM 1100 CA LEU A 70 -0.052 -0.881 10.744 1.00 0.86 C ATOM 1101 C LEU A 70 -0.651 -1.210 9.364 1.00 0.78 C ATOM 1102 O LEU A 70 -1.622 -0.580 8.961 1.00 0.94 O ATOM 1103 CB LEU A 70 1.123 0.097 10.651 1.00 1.04 C ATOM 1104 CG LEU A 70 1.295 1.157 11.745 1.00 1.21 C ATOM 1105 CD1 LEU A 70 -0.014 1.771 12.227 1.00 3.38 C ATOM 1106 CD2 LEU A 70 2.022 0.531 12.917 1.00 1.33 C ATOM 0 H LEU A 70 1.396 -2.082 11.658 1.00 0.70 H new ATOM 0 HA LEU A 70 -0.851 -0.414 11.319 1.00 0.86 H new ATOM 0 HB2 LEU A 70 2.040 -0.492 10.616 1.00 1.04 H new ATOM 0 HB3 LEU A 70 1.043 0.618 9.697 1.00 1.04 H new ATOM 0 HG LEU A 70 1.867 1.975 11.307 1.00 1.21 H new ATOM 0 HD11 LEU A 70 0.194 2.511 13.000 1.00 3.38 H new ATOM 0 HD12 LEU A 70 -0.520 2.253 11.390 1.00 3.38 H new ATOM 0 HD13 LEU A 70 -0.654 0.989 12.636 1.00 3.38 H new ATOM 0 HD21 LEU A 70 2.152 1.274 13.704 1.00 1.33 H new ATOM 0 HD22 LEU A 70 1.440 -0.306 13.301 1.00 1.33 H new ATOM 0 HD23 LEU A 70 2.999 0.174 12.591 1.00 1.33 H new ATOM 1118 N SER A 71 -0.184 -2.264 8.685 1.00 0.65 N ATOM 1119 CA SER A 71 -0.864 -2.858 7.523 1.00 0.80 C ATOM 1120 C SER A 71 -2.367 -3.015 7.750 1.00 0.79 C ATOM 1121 O SER A 71 -3.176 -2.622 6.906 1.00 0.92 O ATOM 1122 CB SER A 71 -0.116 -4.141 7.115 1.00 0.82 C ATOM 1123 OG SER A 71 -0.943 -5.251 6.818 1.00 2.32 O ATOM 0 H SER A 71 0.687 -2.736 8.928 1.00 0.65 H new ATOM 0 HA SER A 71 -0.819 -2.183 6.669 1.00 0.80 H new ATOM 0 HB2 SER A 71 0.499 -3.922 6.242 1.00 0.82 H new ATOM 0 HB3 SER A 71 0.563 -4.419 7.921 1.00 0.82 H new ATOM 0 HG SER A 71 -1.188 -5.232 5.869 1.00 2.32 H new ATOM 1129 N LYS A 72 -2.773 -3.518 8.907 1.00 0.69 N ATOM 1130 CA LYS A 72 -4.174 -3.707 9.203 1.00 0.76 C ATOM 1131 C LYS A 72 -4.932 -2.379 9.277 1.00 0.78 C ATOM 1132 O LYS A 72 -6.108 -2.350 8.933 1.00 0.93 O ATOM 1133 CB LYS A 72 -4.281 -4.469 10.524 1.00 0.77 C ATOM 1134 CG LYS A 72 -5.343 -5.562 10.418 1.00 1.15 C ATOM 1135 CD LYS A 72 -4.792 -6.798 9.687 1.00 2.68 C ATOM 1136 CE LYS A 72 -4.985 -8.017 10.594 1.00 3.15 C ATOM 1137 NZ LYS A 72 -4.694 -9.291 9.903 1.00 4.58 N ATOM 0 H LYS A 72 -2.142 -3.802 9.657 1.00 0.69 H new ATOM 0 HA LYS A 72 -4.636 -4.277 8.397 1.00 0.76 H new ATOM 0 HB2 LYS A 72 -3.317 -4.911 10.776 1.00 0.77 H new ATOM 0 HB3 LYS A 72 -4.536 -3.781 11.330 1.00 0.77 H new ATOM 0 HG2 LYS A 72 -5.679 -5.845 11.415 1.00 1.15 H new ATOM 0 HG3 LYS A 72 -6.213 -5.178 9.885 1.00 1.15 H new ATOM 0 HD2 LYS A 72 -5.312 -6.943 8.740 1.00 2.68 H new ATOM 0 HD3 LYS A 72 -3.736 -6.662 9.453 1.00 2.68 H new ATOM 0 HE2 LYS A 72 -4.336 -7.924 11.465 1.00 3.15 H new ATOM 0 HE3 LYS A 72 -6.011 -8.033 10.961 1.00 3.15 H new ATOM 0 HZ1 LYS A 72 -4.840 -10.084 10.560 1.00 4.58 H new ATOM 0 HZ2 LYS A 72 -5.330 -9.396 9.087 1.00 4.58 H new ATOM 0 HZ3 LYS A 72 -3.707 -9.290 9.575 1.00 4.58 H new ATOM 1151 N THR A 73 -4.280 -1.292 9.702 1.00 0.71 N ATOM 1152 CA THR A 73 -4.904 0.027 9.768 1.00 0.75 C ATOM 1153 C THR A 73 -4.619 0.859 8.519 1.00 0.67 C ATOM 1154 O THR A 73 -4.969 2.037 8.490 1.00 0.70 O ATOM 1155 CB THR A 73 -4.517 0.751 11.069 1.00 0.82 C ATOM 1156 OG1 THR A 73 -5.586 1.592 11.457 1.00 1.49 O ATOM 1157 CG2 THR A 73 -3.269 1.629 10.974 1.00 1.10 C ATOM 0 H THR A 73 -3.307 -1.305 10.009 1.00 0.71 H new ATOM 0 HA THR A 73 -5.985 -0.113 9.789 1.00 0.75 H new ATOM 0 HB THR A 73 -4.301 -0.040 11.787 1.00 0.82 H new ATOM 0 HG1 THR A 73 -5.351 2.058 12.287 1.00 1.49 H new ATOM 0 HG21 THR A 73 -3.078 2.096 11.940 1.00 1.10 H new ATOM 0 HG22 THR A 73 -2.413 1.016 10.692 1.00 1.10 H new ATOM 0 HG23 THR A 73 -3.424 2.402 10.222 1.00 1.10 H new ATOM 1165 N PHE A 74 -3.957 0.290 7.512 1.00 0.63 N ATOM 1166 CA PHE A 74 -3.639 0.968 6.266 1.00 0.57 C ATOM 1167 C PHE A 74 -4.481 0.426 5.130 1.00 0.53 C ATOM 1168 O PHE A 74 -4.581 1.076 4.096 1.00 0.54 O ATOM 1169 CB PHE A 74 -2.181 0.712 5.920 1.00 0.64 C ATOM 1170 CG PHE A 74 -1.148 1.445 6.714 1.00 0.65 C ATOM 1171 CD1 PHE A 74 -1.481 2.320 7.764 1.00 1.70 C ATOM 1172 CD2 PHE A 74 0.189 1.187 6.391 1.00 2.24 C ATOM 1173 CE1 PHE A 74 -0.463 2.886 8.538 1.00 1.69 C ATOM 1174 CE2 PHE A 74 1.201 1.789 7.130 1.00 2.32 C ATOM 1175 CZ PHE A 74 0.870 2.592 8.228 1.00 0.86 C ATOM 0 H PHE A 74 -3.623 -0.673 7.545 1.00 0.63 H new ATOM 0 HA PHE A 74 -3.837 2.032 6.395 1.00 0.57 H new ATOM 0 HB2 PHE A 74 -1.992 -0.356 6.026 1.00 0.64 H new ATOM 0 HB3 PHE A 74 -2.036 0.959 4.868 1.00 0.64 H new ATOM 0 HD1 PHE A 74 -2.515 2.553 7.971 1.00 1.70 H new ATOM 0 HD2 PHE A 74 0.433 0.525 5.573 1.00 2.24 H new ATOM 0 HE1 PHE A 74 -0.702 3.541 9.363 1.00 1.69 H new ATOM 0 HE2 PHE A 74 2.235 1.638 6.859 1.00 2.32 H new ATOM 0 HZ PHE A 74 1.658 2.992 8.848 1.00 0.86 H new ATOM 1185 N ILE A 75 -5.067 -0.762 5.266 1.00 0.55 N ATOM 1186 CA ILE A 75 -5.982 -1.228 4.260 1.00 0.51 C ATOM 1187 C ILE A 75 -7.138 -0.236 4.141 1.00 0.47 C ATOM 1188 O ILE A 75 -7.737 0.171 5.135 1.00 0.53 O ATOM 1189 CB ILE A 75 -6.399 -2.676 4.584 1.00 0.61 C ATOM 1190 CG1 ILE A 75 -6.231 -3.505 3.323 1.00 0.97 C ATOM 1191 CG2 ILE A 75 -7.848 -2.840 5.029 1.00 0.71 C ATOM 1192 CD1 ILE A 75 -4.760 -3.663 2.986 1.00 2.20 C ATOM 0 H ILE A 75 -4.921 -1.398 6.050 1.00 0.55 H new ATOM 0 HA ILE A 75 -5.519 -1.268 3.274 1.00 0.51 H new ATOM 0 HB ILE A 75 -5.768 -2.993 5.414 1.00 0.61 H new ATOM 0 HG12 ILE A 75 -6.686 -4.486 3.462 1.00 0.97 H new ATOM 0 HG13 ILE A 75 -6.751 -3.026 2.493 1.00 0.97 H new ATOM 0 HG21 ILE A 75 -8.049 -3.891 5.235 1.00 0.71 H new ATOM 0 HG22 ILE A 75 -8.020 -2.255 5.932 1.00 0.71 H new ATOM 0 HG23 ILE A 75 -8.513 -2.491 4.239 1.00 0.71 H new ATOM 0 HD11 ILE A 75 -4.656 -4.260 2.080 1.00 2.20 H new ATOM 0 HD12 ILE A 75 -4.316 -2.681 2.826 1.00 2.20 H new ATOM 0 HD13 ILE A 75 -4.250 -4.163 3.809 1.00 2.20 H new ATOM 1204 N ILE A 76 -7.451 0.142 2.908 1.00 0.48 N ATOM 1205 CA ILE A 76 -8.596 0.978 2.585 1.00 0.47 C ATOM 1206 C ILE A 76 -9.526 0.237 1.620 1.00 0.55 C ATOM 1207 O ILE A 76 -10.621 0.710 1.319 1.00 0.59 O ATOM 1208 CB ILE A 76 -8.111 2.341 2.049 1.00 0.41 C ATOM 1209 CG1 ILE A 76 -7.246 2.209 0.782 1.00 0.41 C ATOM 1210 CG2 ILE A 76 -7.328 3.091 3.126 1.00 0.43 C ATOM 1211 CD1 ILE A 76 -8.117 2.300 -0.451 1.00 0.63 C ATOM 0 H ILE A 76 -6.905 -0.130 2.091 1.00 0.48 H new ATOM 0 HA ILE A 76 -9.182 1.186 3.480 1.00 0.47 H new ATOM 0 HB ILE A 76 -9.005 2.904 1.779 1.00 0.41 H new ATOM 0 HG12 ILE A 76 -6.492 2.996 0.763 1.00 0.41 H new ATOM 0 HG13 ILE A 76 -6.714 1.258 0.792 1.00 0.41 H new ATOM 0 HG21 ILE A 76 -6.993 4.050 2.731 1.00 0.43 H new ATOM 0 HG22 ILE A 76 -7.969 3.259 3.992 1.00 0.43 H new ATOM 0 HG23 ILE A 76 -6.462 2.500 3.425 1.00 0.43 H new ATOM 0 HD11 ILE A 76 -7.497 2.206 -1.342 1.00 0.63 H new ATOM 0 HD12 ILE A 76 -8.855 1.498 -0.436 1.00 0.63 H new ATOM 0 HD13 ILE A 76 -8.628 3.263 -0.465 1.00 0.63 H new ATOM 1223 N GLY A 77 -9.118 -0.936 1.130 1.00 0.68 N ATOM 1224 CA GLY A 77 -9.860 -1.666 0.128 1.00 0.89 C ATOM 1225 C GLY A 77 -9.178 -2.986 -0.163 1.00 0.67 C ATOM 1226 O GLY A 77 -8.181 -3.345 0.465 1.00 0.58 O ATOM 0 H GLY A 77 -8.258 -1.399 1.426 1.00 0.68 H new ATOM 0 HA2 GLY A 77 -10.878 -1.842 0.474 1.00 0.89 H new ATOM 0 HA3 GLY A 77 -9.932 -1.075 -0.785 1.00 0.89 H new ATOM 1230 N GLU A 78 -9.695 -3.704 -1.150 1.00 0.69 N ATOM 1231 CA GLU A 78 -9.055 -4.905 -1.638 1.00 0.59 C ATOM 1232 C GLU A 78 -9.231 -4.930 -3.148 1.00 0.66 C ATOM 1233 O GLU A 78 -10.127 -4.264 -3.671 1.00 0.79 O ATOM 1234 CB GLU A 78 -9.680 -6.132 -0.960 1.00 0.57 C ATOM 1235 CG GLU A 78 -8.594 -7.129 -0.577 1.00 1.86 C ATOM 1236 CD GLU A 78 -9.176 -8.457 -0.088 1.00 1.95 C ATOM 1237 OE1 GLU A 78 -10.025 -8.410 0.831 1.00 2.21 O ATOM 1238 OE2 GLU A 78 -8.759 -9.509 -0.621 1.00 2.85 O ATOM 0 H GLU A 78 -10.564 -3.468 -1.629 1.00 0.69 H new ATOM 0 HA GLU A 78 -7.991 -4.921 -1.402 1.00 0.59 H new ATOM 0 HB2 GLU A 78 -10.232 -5.825 -0.072 1.00 0.57 H new ATOM 0 HB3 GLU A 78 -10.396 -6.603 -1.633 1.00 0.57 H new ATOM 0 HG2 GLU A 78 -7.950 -7.311 -1.438 1.00 1.86 H new ATOM 0 HG3 GLU A 78 -7.967 -6.699 0.204 1.00 1.86 H new ATOM 1245 N LEU A 79 -8.381 -5.684 -3.846 1.00 0.73 N ATOM 1246 CA LEU A 79 -8.512 -5.885 -5.276 1.00 0.91 C ATOM 1247 C LEU A 79 -9.895 -6.469 -5.557 1.00 0.66 C ATOM 1248 O LEU A 79 -10.296 -7.428 -4.899 1.00 0.79 O ATOM 1249 CB LEU A 79 -7.373 -6.808 -5.750 1.00 1.39 C ATOM 1250 CG LEU A 79 -6.261 -5.990 -6.411 1.00 0.86 C ATOM 1251 CD1 LEU A 79 -5.651 -4.908 -5.523 1.00 1.21 C ATOM 1252 CD2 LEU A 79 -5.116 -6.880 -6.895 1.00 1.94 C ATOM 0 H LEU A 79 -7.586 -6.169 -3.430 1.00 0.73 H new ATOM 0 HA LEU A 79 -8.428 -4.948 -5.826 1.00 0.91 H new ATOM 0 HB2 LEU A 79 -6.970 -7.363 -4.903 1.00 1.39 H new ATOM 0 HB3 LEU A 79 -7.762 -7.542 -6.456 1.00 1.39 H new ATOM 0 HG LEU A 79 -6.766 -5.502 -7.245 1.00 0.86 H new ATOM 0 HD11 LEU A 79 -4.873 -4.381 -6.075 1.00 1.21 H new ATOM 0 HD12 LEU A 79 -6.426 -4.202 -5.225 1.00 1.21 H new ATOM 0 HD13 LEU A 79 -5.218 -5.368 -4.635 1.00 1.21 H new ATOM 0 HD21 LEU A 79 -4.346 -6.263 -7.358 1.00 1.94 H new ATOM 0 HD22 LEU A 79 -4.689 -7.417 -6.048 1.00 1.94 H new ATOM 0 HD23 LEU A 79 -5.495 -7.596 -7.624 1.00 1.94 H new ATOM 1264 N HIS A 80 -10.629 -5.872 -6.504 1.00 0.56 N ATOM 1265 CA HIS A 80 -11.972 -6.314 -6.868 1.00 0.75 C ATOM 1266 C HIS A 80 -12.066 -7.833 -6.987 1.00 1.15 C ATOM 1267 O HIS A 80 -11.159 -8.477 -7.510 1.00 1.33 O ATOM 1268 CB HIS A 80 -12.412 -5.686 -8.200 1.00 0.83 C ATOM 1269 CG HIS A 80 -13.326 -4.506 -8.040 1.00 0.84 C ATOM 1270 ND1 HIS A 80 -14.334 -4.132 -8.900 1.00 1.39 N ATOM 1271 CD2 HIS A 80 -13.317 -3.624 -7.000 1.00 0.97 C ATOM 1272 CE1 HIS A 80 -14.916 -3.036 -8.380 1.00 1.43 C ATOM 1273 NE2 HIS A 80 -14.324 -2.689 -7.229 1.00 1.19 N ATOM 0 H HIS A 80 -10.303 -5.067 -7.038 1.00 0.56 H new ATOM 0 HA HIS A 80 -12.632 -5.986 -6.065 1.00 0.75 H new ATOM 0 HB2 HIS A 80 -11.527 -5.376 -8.755 1.00 0.83 H new ATOM 0 HB3 HIS A 80 -12.915 -6.444 -8.800 1.00 0.83 H new ATOM 0 HD2 HIS A 80 -12.649 -3.646 -6.151 1.00 0.97 H new ATOM 0 HE1 HIS A 80 -15.745 -2.509 -8.828 1.00 1.43 H new ATOM 0 HE2 HIS A 80 -14.564 -1.895 -6.636 1.00 1.19 H new