USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 362 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 Single : A 1 VAL N :NH3+ 147:sc= 0.0513 (180deg=-0.00241) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 176:sc= 0 (180deg=-0.0322) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.251 K(o=-0.25,f=-4.1!) USER MOD Single : A 8 GLN : amide:sc= 1.63 K(o=1.6,f=-4.6!) USER MOD Single : A 14 ASN : amide:sc= 0.815 K(o=0.81,f=-3.3!) USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= 2.21 (180deg=1.32) USER MOD Single : A 22 LYS NZ :NH3+ -139:sc= 1.3 (180deg=0.425) USER MOD Single : A 24 HIS : no HD1:sc= -0.0212 X(o=-0.021,f=-0.15) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 1.1 (180deg=1.1) USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 0.603 (180deg=0.598) USER MOD Single : A 35 HIS : no HD1:sc= -0.65 X(o=-0.65,f=-0.48) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.105) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 86:sc= 0.0128 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 18.145 19.276 27.029 1.00 0.00 N ATOM 2 CA VAL A 1 19.506 18.684 27.022 1.00 0.00 C ATOM 3 C VAL A 1 20.220 18.976 28.333 1.00 0.00 C ATOM 4 O VAL A 1 19.831 19.891 29.058 1.00 0.00 O ATOM 5 CB VAL A 1 20.369 19.108 25.815 1.00 0.00 C ATOM 6 CG1 VAL A 1 19.896 18.423 24.531 1.00 0.00 C ATOM 7 CG2 VAL A 1 20.398 20.618 25.566 1.00 0.00 C ATOM 0 H1 VAL A 1 17.892 19.575 26.066 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.460 18.568 27.363 1.00 0.00 H new ATOM 0 H3 VAL A 1 18.128 20.100 27.663 1.00 0.00 H new ATOM 0 HA VAL A 1 19.367 17.608 26.917 1.00 0.00 H new ATOM 0 HB VAL A 1 21.380 18.794 26.076 1.00 0.00 H new ATOM 0 HG11 VAL A 1 20.522 18.741 23.697 1.00 0.00 H new ATOM 0 HG12 VAL A 1 19.968 17.342 24.648 1.00 0.00 H new ATOM 0 HG13 VAL A 1 18.860 18.698 24.332 1.00 0.00 H new ATOM 0 HG21 VAL A 1 21.026 20.832 24.701 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.386 20.975 25.377 1.00 0.00 H new ATOM 0 HG23 VAL A 1 20.803 21.124 26.443 1.00 0.00 H new ATOM 19 N HIS A 2 21.239 18.185 28.665 1.00 0.00 N ATOM 20 CA HIS A 2 22.025 18.315 29.900 1.00 0.00 C ATOM 21 C HIS A 2 23.061 19.448 29.812 1.00 0.00 C ATOM 22 O HIS A 2 23.591 19.718 28.733 1.00 0.00 O ATOM 23 CB HIS A 2 22.702 16.972 30.206 1.00 0.00 C ATOM 24 CG HIS A 2 21.732 15.823 30.352 1.00 0.00 C ATOM 25 ND1 HIS A 2 20.749 15.684 31.341 1.00 0.00 N ATOM 26 CD2 HIS A 2 21.647 14.759 29.502 1.00 0.00 C ATOM 27 CE1 HIS A 2 20.068 14.566 31.027 1.00 0.00 C ATOM 28 NE2 HIS A 2 20.600 13.984 29.939 1.00 0.00 N ATOM 0 H HIS A 2 21.552 17.417 28.072 1.00 0.00 H new ATOM 0 HA HIS A 2 21.349 18.579 30.713 1.00 0.00 H new ATOM 0 HB2 HIS A 2 23.408 16.741 29.408 1.00 0.00 H new ATOM 0 HB3 HIS A 2 23.280 17.067 31.125 1.00 0.00 H new ATOM 0 HD2 HIS A 2 22.281 14.564 28.650 1.00 0.00 H new ATOM 0 HE1 HIS A 2 19.215 14.190 31.572 1.00 0.00 H new ATOM 0 HE2 HIS A 2 20.281 13.115 29.511 1.00 0.00 H new ATOM 36 N LYS A 3 23.401 20.073 30.945 1.00 0.00 N ATOM 37 CA LYS A 3 24.306 21.246 31.035 1.00 0.00 C ATOM 38 C LYS A 3 25.801 20.917 30.874 1.00 0.00 C ATOM 39 O LYS A 3 26.643 21.442 31.593 1.00 0.00 O ATOM 40 CB LYS A 3 23.954 22.167 32.229 1.00 0.00 C ATOM 41 CG LYS A 3 23.598 21.479 33.558 1.00 0.00 C ATOM 42 CD LYS A 3 24.600 20.439 34.072 1.00 0.00 C ATOM 43 CE LYS A 3 25.901 21.049 34.592 1.00 0.00 C ATOM 44 NZ LYS A 3 26.790 19.998 35.133 1.00 0.00 N1+ ATOM 0 H LYS A 3 23.049 19.776 31.855 1.00 0.00 H new ATOM 0 HA LYS A 3 24.109 21.846 30.147 1.00 0.00 H new ATOM 0 HB2 LYS A 3 24.800 22.830 32.407 1.00 0.00 H new ATOM 0 HB3 LYS A 3 23.113 22.795 31.936 1.00 0.00 H new ATOM 0 HG2 LYS A 3 23.481 22.248 34.321 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.629 20.993 33.443 1.00 0.00 H new ATOM 0 HD2 LYS A 3 24.134 19.862 34.871 1.00 0.00 H new ATOM 0 HD3 LYS A 3 24.832 19.741 33.267 1.00 0.00 H new ATOM 0 HE2 LYS A 3 26.407 21.581 33.786 1.00 0.00 H new ATOM 0 HE3 LYS A 3 25.680 21.781 35.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 27.669 20.432 35.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 26.312 19.508 35.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 27.016 19.314 34.383 1.00 0.00 H new ATOM 58 N MET A 4 26.138 20.080 29.896 1.00 0.00 N ATOM 59 CA MET A 4 27.497 19.604 29.616 1.00 0.00 C ATOM 60 C MET A 4 27.737 19.681 28.111 1.00 0.00 C ATOM 61 O MET A 4 27.223 18.879 27.329 1.00 0.00 O ATOM 62 CB MET A 4 27.753 18.206 30.209 1.00 0.00 C ATOM 63 CG MET A 4 26.629 17.182 30.000 1.00 0.00 C ATOM 64 SD MET A 4 27.058 15.524 30.590 1.00 0.00 S ATOM 65 CE MET A 4 25.396 14.832 30.758 1.00 0.00 C ATOM 0 H MET A 4 25.448 19.698 29.250 1.00 0.00 H new ATOM 0 HA MET A 4 28.225 20.247 30.111 1.00 0.00 H new ATOM 0 HB2 MET A 4 28.669 17.808 29.772 1.00 0.00 H new ATOM 0 HB3 MET A 4 27.930 18.312 31.279 1.00 0.00 H new ATOM 0 HG2 MET A 4 25.733 17.525 30.518 1.00 0.00 H new ATOM 0 HG3 MET A 4 26.385 17.131 28.939 1.00 0.00 H new ATOM 0 HE1 MET A 4 25.466 13.783 31.047 1.00 0.00 H new ATOM 0 HE2 MET A 4 24.848 15.383 31.522 1.00 0.00 H new ATOM 0 HE3 MET A 4 24.871 14.912 29.806 1.00 0.00 H new ATOM 75 N ALA A 5 28.448 20.726 27.703 1.00 0.00 N ATOM 76 CA ALA A 5 28.665 21.186 26.332 1.00 0.00 C ATOM 77 C ALA A 5 27.425 21.385 25.433 1.00 0.00 C ATOM 78 O ALA A 5 27.600 21.720 24.258 1.00 0.00 O ATOM 79 CB ALA A 5 29.746 20.305 25.693 1.00 0.00 C ATOM 0 H ALA A 5 28.928 21.324 28.376 1.00 0.00 H new ATOM 0 HA ALA A 5 29.000 22.220 26.415 1.00 0.00 H new ATOM 0 HB1 ALA A 5 29.923 20.632 24.668 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.670 20.389 26.266 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.414 19.267 25.690 1.00 0.00 H new ATOM 85 N LYS A 6 26.189 21.258 25.947 1.00 0.00 N ATOM 86 CA LYS A 6 24.955 21.409 25.153 1.00 0.00 C ATOM 87 C LYS A 6 24.115 22.623 25.550 1.00 0.00 C ATOM 88 O LYS A 6 23.096 22.885 24.911 1.00 0.00 O ATOM 89 CB LYS A 6 24.160 20.098 25.180 1.00 0.00 C ATOM 90 CG LYS A 6 24.927 18.998 24.441 1.00 0.00 C ATOM 91 CD LYS A 6 24.142 17.691 24.403 1.00 0.00 C ATOM 92 CE LYS A 6 24.900 16.725 23.493 1.00 0.00 C ATOM 93 NZ LYS A 6 24.196 15.437 23.370 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.016 21.047 26.930 1.00 0.00 H new ATOM 0 HA LYS A 6 25.247 21.615 24.123 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.979 19.795 26.211 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.185 20.246 24.716 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.140 19.324 23.423 1.00 0.00 H new ATOM 0 HG3 LYS A 6 25.887 18.832 24.930 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.042 17.275 25.405 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.133 17.861 24.026 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.020 17.171 22.506 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.901 16.558 23.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 24.736 14.804 22.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 24.104 15.001 24.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.250 15.595 22.967 1.00 0.00 H new ATOM 107 N ASN A 7 24.572 23.391 26.543 1.00 0.00 N ATOM 108 CA ASN A 7 23.918 24.634 26.987 1.00 0.00 C ATOM 109 C ASN A 7 24.861 25.846 27.040 1.00 0.00 C ATOM 110 O ASN A 7 24.400 26.984 27.065 1.00 0.00 O ATOM 111 CB ASN A 7 23.252 24.419 28.360 1.00 0.00 C ATOM 112 CG ASN A 7 22.095 23.441 28.333 1.00 0.00 C ATOM 113 OD1 ASN A 7 22.043 22.485 29.088 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.117 23.653 27.493 1.00 0.00 N ATOM 0 H ASN A 7 25.416 23.168 27.070 1.00 0.00 H new ATOM 0 HA ASN A 7 23.164 24.868 26.235 1.00 0.00 H new ATOM 0 HB2 ASN A 7 24.002 24.060 29.065 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.896 25.379 28.735 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.317 23.021 27.472 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.154 24.451 26.858 1.00 0.00 H new ATOM 121 N GLN A 8 26.172 25.610 27.059 1.00 0.00 N ATOM 122 CA GLN A 8 27.227 26.615 27.202 1.00 0.00 C ATOM 123 C GLN A 8 28.020 26.814 25.902 1.00 0.00 C ATOM 124 O GLN A 8 29.215 27.100 25.929 1.00 0.00 O ATOM 125 CB GLN A 8 28.110 26.281 28.410 1.00 0.00 C ATOM 126 CG GLN A 8 28.721 24.872 28.369 1.00 0.00 C ATOM 127 CD GLN A 8 27.787 23.870 29.017 1.00 0.00 C ATOM 128 OE1 GLN A 8 27.009 23.187 28.355 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.793 23.819 30.325 1.00 0.00 N ATOM 0 H GLN A 8 26.547 24.666 26.971 1.00 0.00 H new ATOM 0 HA GLN A 8 26.763 27.582 27.397 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.915 27.013 28.472 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.517 26.382 29.319 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.914 24.583 27.336 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.681 24.870 28.885 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.447 24.395 30.855 1.00 0.00 H new ATOM 0 HE22 GLN A 8 27.143 23.204 30.814 1.00 0.00 H new ATOM 138 N PHE A 9 27.372 26.621 24.749 1.00 0.00 N ATOM 139 CA PHE A 9 27.981 26.828 23.425 1.00 0.00 C ATOM 140 C PHE A 9 29.181 25.890 23.194 1.00 0.00 C ATOM 141 O PHE A 9 30.181 26.260 22.578 1.00 0.00 O ATOM 142 CB PHE A 9 28.298 28.322 23.228 1.00 0.00 C ATOM 143 CG PHE A 9 27.152 29.237 23.629 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.090 29.467 22.734 1.00 0.00 C ATOM 145 CD2 PHE A 9 27.097 29.775 24.932 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.974 30.220 23.142 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.983 30.531 25.340 1.00 0.00 C ATOM 148 CZ PHE A 9 24.921 30.750 24.444 1.00 0.00 C ATOM 0 H PHE A 9 26.400 26.314 24.705 1.00 0.00 H new ATOM 0 HA PHE A 9 27.268 26.552 22.648 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.181 28.579 23.813 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.546 28.499 22.181 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.132 29.065 21.733 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.913 29.606 25.619 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.158 30.391 22.456 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.943 30.942 26.338 1.00 0.00 H new ATOM 0 HZ PHE A 9 24.063 31.326 24.756 1.00 0.00 H new ATOM 158 N GLY A 10 29.123 24.693 23.795 1.00 0.00 N ATOM 159 CA GLY A 10 30.229 23.735 23.827 1.00 0.00 C ATOM 160 C GLY A 10 31.471 24.177 24.612 1.00 0.00 C ATOM 161 O GLY A 10 32.465 23.456 24.601 1.00 0.00 O ATOM 0 H GLY A 10 28.290 24.361 24.280 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.864 22.802 24.256 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.528 23.519 22.801 1.00 0.00 H new ATOM 165 N CYS A 11 31.442 25.325 25.293 1.00 0.00 N ATOM 166 CA CYS A 11 32.597 25.993 25.881 1.00 0.00 C ATOM 167 C CYS A 11 32.534 25.972 27.407 1.00 0.00 C ATOM 168 O CYS A 11 31.592 26.471 28.017 1.00 0.00 O ATOM 169 CB CYS A 11 32.654 27.393 25.301 1.00 0.00 C ATOM 170 SG CYS A 11 34.258 28.206 25.375 1.00 0.00 S ATOM 0 H CYS A 11 30.573 25.834 25.455 1.00 0.00 H new ATOM 0 HA CYS A 11 33.520 25.469 25.633 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.339 27.347 24.259 1.00 0.00 H new ATOM 0 HB3 CYS A 11 31.928 28.014 25.827 1.00 0.00 H new ATOM 175 N PHE A 12 33.547 25.364 28.020 1.00 0.00 N ATOM 176 CA PHE A 12 33.568 25.102 29.463 1.00 0.00 C ATOM 177 C PHE A 12 34.997 25.096 30.031 1.00 0.00 C ATOM 178 O PHE A 12 35.955 25.219 29.268 1.00 0.00 O ATOM 179 CB PHE A 12 32.835 23.775 29.748 1.00 0.00 C ATOM 180 CG PHE A 12 33.594 22.503 29.402 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.195 21.744 30.427 1.00 0.00 C ATOM 182 CD2 PHE A 12 33.680 22.056 28.068 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.886 20.559 30.122 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.364 20.864 27.763 1.00 0.00 C ATOM 185 CZ PHE A 12 34.968 20.116 28.790 1.00 0.00 C ATOM 0 H PHE A 12 34.380 25.037 27.531 1.00 0.00 H new ATOM 0 HA PHE A 12 33.047 25.913 29.972 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.580 23.745 30.807 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.896 23.776 29.194 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.124 22.075 31.452 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.220 22.630 27.277 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.354 19.989 30.911 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.425 20.524 26.740 1.00 0.00 H new ATOM 0 HZ PHE A 12 35.494 19.202 28.556 1.00 0.00 H new ATOM 195 N ALA A 13 35.144 24.962 31.358 1.00 0.00 N ATOM 196 CA ALA A 13 36.422 24.929 32.085 1.00 0.00 C ATOM 197 C ALA A 13 37.365 26.118 31.786 1.00 0.00 C ATOM 198 O ALA A 13 38.592 25.980 31.804 1.00 0.00 O ATOM 199 CB ALA A 13 37.066 23.544 31.931 1.00 0.00 C ATOM 0 H ALA A 13 34.341 24.870 31.980 1.00 0.00 H new ATOM 0 HA ALA A 13 36.207 25.078 33.143 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.013 23.521 32.470 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.398 22.785 32.338 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.245 23.341 30.875 1.00 0.00 H new ATOM 205 N ASN A 14 36.779 27.277 31.461 1.00 0.00 N ATOM 206 CA ASN A 14 37.468 28.476 30.963 1.00 0.00 C ATOM 207 C ASN A 14 38.324 28.247 29.688 1.00 0.00 C ATOM 208 O ASN A 14 39.330 28.937 29.498 1.00 0.00 O ATOM 209 CB ASN A 14 38.224 29.175 32.118 1.00 0.00 C ATOM 210 CG ASN A 14 37.321 29.727 33.181 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.684 30.761 33.015 1.00 0.00 O ATOM 212 ND2 ASN A 14 37.277 29.075 34.313 1.00 0.00 N ATOM 0 H ASN A 14 35.771 27.411 31.541 1.00 0.00 H new ATOM 0 HA ASN A 14 36.700 29.164 30.608 1.00 0.00 H new ATOM 0 HB2 ASN A 14 38.913 28.464 32.573 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.827 29.986 31.708 1.00 0.00 H new ATOM 0 HD21 ASN A 14 36.704 29.425 35.081 1.00 0.00 H new ATOM 0 HD22 ASN A 14 37.816 28.217 34.428 1.00 0.00 H new ATOM 219 N VAL A 15 37.955 27.283 28.829 1.00 0.00 N ATOM 220 CA VAL A 15 38.685 26.934 27.592 1.00 0.00 C ATOM 221 C VAL A 15 38.159 27.778 26.414 1.00 0.00 C ATOM 222 O VAL A 15 37.244 28.588 26.566 1.00 0.00 O ATOM 223 CB VAL A 15 38.639 25.397 27.359 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.563 24.897 26.235 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.114 24.622 28.598 1.00 0.00 C ATOM 0 H VAL A 15 37.124 26.710 28.975 1.00 0.00 H new ATOM 0 HA VAL A 15 39.742 27.184 27.686 1.00 0.00 H new ATOM 0 HB VAL A 15 37.593 25.220 27.108 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.468 23.815 26.140 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.280 25.370 25.294 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.596 25.151 26.473 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.068 23.552 28.397 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.141 24.903 28.832 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.471 24.860 29.445 1.00 0.00 H new ATOM 235 N ASP A 16 38.722 27.605 25.220 1.00 0.00 N ATOM 236 CA ASP A 16 38.207 28.131 23.954 1.00 0.00 C ATOM 237 C ASP A 16 37.976 26.937 23.054 1.00 0.00 C ATOM 238 O ASP A 16 38.831 26.462 22.299 1.00 0.00 O ATOM 239 CB ASP A 16 39.140 29.190 23.357 1.00 0.00 C ATOM 240 CG ASP A 16 38.587 29.759 22.056 1.00 0.00 C ATOM 241 OD1 ASP A 16 37.740 30.678 22.134 1.00 0.00 O ATOM 242 OD2 ASP A 16 38.967 29.309 20.953 1.00 0.00 O1- ATOM 0 H ASP A 16 39.584 27.073 25.101 1.00 0.00 H new ATOM 0 HA ASP A 16 37.266 28.664 24.094 1.00 0.00 H new ATOM 0 HB2 ASP A 16 39.282 29.997 24.076 1.00 0.00 H new ATOM 0 HB3 ASP A 16 40.120 28.750 23.174 1.00 0.00 H new ATOM 247 N VAL A 17 36.798 26.389 23.290 1.00 0.00 N ATOM 248 CA VAL A 17 36.339 25.108 22.811 1.00 0.00 C ATOM 249 C VAL A 17 35.526 25.315 21.533 1.00 0.00 C ATOM 250 O VAL A 17 34.790 26.292 21.396 1.00 0.00 O ATOM 251 CB VAL A 17 35.513 24.454 23.918 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.416 22.946 23.631 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.013 24.563 25.344 1.00 0.00 C ATOM 0 H VAL A 17 36.095 26.861 23.858 1.00 0.00 H new ATOM 0 HA VAL A 17 37.173 24.450 22.567 1.00 0.00 H new ATOM 0 HB VAL A 17 34.577 25.011 23.883 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.829 22.464 24.413 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.934 22.790 22.666 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.417 22.514 23.610 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.321 24.051 26.012 1.00 0.00 H new ATOM 0 HG22 VAL A 17 36.998 24.103 25.420 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.080 25.614 25.627 1.00 0.00 H new ATOM 263 N LYS A 18 35.628 24.384 20.587 1.00 0.00 N ATOM 264 CA LYS A 18 35.152 24.558 19.200 1.00 0.00 C ATOM 265 C LYS A 18 33.640 24.519 18.946 1.00 0.00 C ATOM 266 O LYS A 18 33.214 24.385 17.798 1.00 0.00 O ATOM 267 CB LYS A 18 36.012 23.737 18.224 1.00 0.00 C ATOM 268 CG LYS A 18 37.492 24.169 18.198 1.00 0.00 C ATOM 269 CD LYS A 18 37.716 25.648 17.828 1.00 0.00 C ATOM 270 CE LYS A 18 37.957 26.534 19.061 1.00 0.00 C ATOM 271 NZ LYS A 18 37.968 27.975 18.721 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.049 23.470 20.756 1.00 0.00 H new ATOM 0 HA LYS A 18 35.315 25.614 18.983 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.954 22.684 18.498 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.597 23.829 17.220 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.930 23.982 19.178 1.00 0.00 H new ATOM 0 HG3 LYS A 18 38.028 23.543 17.485 1.00 0.00 H new ATOM 0 HD2 LYS A 18 38.571 25.726 17.156 1.00 0.00 H new ATOM 0 HD3 LYS A 18 36.848 26.018 17.283 1.00 0.00 H new ATOM 0 HE2 LYS A 18 37.180 26.343 19.801 1.00 0.00 H new ATOM 0 HE3 LYS A 18 38.908 26.264 19.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 38.608 28.479 19.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 38.296 28.098 17.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 37.007 28.361 18.815 1.00 0.00 H new ATOM 285 N GLY A 19 32.828 24.662 19.991 1.00 0.00 N ATOM 286 CA GLY A 19 31.409 25.017 19.844 1.00 0.00 C ATOM 287 C GLY A 19 31.276 26.544 19.654 1.00 0.00 C ATOM 288 O GLY A 19 30.364 27.013 18.975 1.00 0.00 O ATOM 0 H GLY A 19 33.127 24.537 20.958 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.979 24.495 18.989 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.851 24.700 20.725 1.00 0.00 H new ATOM 292 N ASP A 20 32.271 27.293 20.156 1.00 0.00 N ATOM 293 CA ASP A 20 32.504 28.736 20.066 1.00 0.00 C ATOM 294 C ASP A 20 31.307 29.635 20.412 1.00 0.00 C ATOM 295 O ASP A 20 30.377 29.831 19.623 1.00 0.00 O ATOM 296 CB ASP A 20 33.129 29.126 18.724 1.00 0.00 C ATOM 297 CG ASP A 20 34.569 28.638 18.549 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.812 27.753 17.697 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.487 29.176 19.213 1.00 0.00 O1- ATOM 0 H ASP A 20 33.013 26.847 20.695 1.00 0.00 H new ATOM 0 HA ASP A 20 33.220 28.933 20.864 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.517 28.721 17.918 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.108 30.211 18.626 1.00 0.00 H new ATOM 304 N CYS A 21 31.407 30.295 21.567 1.00 0.00 N ATOM 305 CA CYS A 21 30.451 31.298 22.033 1.00 0.00 C ATOM 306 C CYS A 21 30.476 32.598 21.205 1.00 0.00 C ATOM 307 O CYS A 21 29.482 33.326 21.151 1.00 0.00 O ATOM 308 CB CYS A 21 30.747 31.562 23.512 1.00 0.00 C ATOM 309 SG CYS A 21 29.447 32.464 24.374 1.00 0.00 S ATOM 0 H CYS A 21 32.175 30.142 22.220 1.00 0.00 H new ATOM 0 HA CYS A 21 29.440 30.912 21.904 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.907 30.608 24.015 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.678 32.124 23.590 1.00 0.00 H new ATOM 314 N LYS A 22 31.575 32.860 20.484 1.00 0.00 N ATOM 315 CA LYS A 22 31.699 33.931 19.481 1.00 0.00 C ATOM 316 C LYS A 22 30.469 34.016 18.564 1.00 0.00 C ATOM 317 O LYS A 22 29.963 35.114 18.368 1.00 0.00 O ATOM 318 CB LYS A 22 32.981 33.700 18.654 1.00 0.00 C ATOM 319 CG LYS A 22 33.301 34.825 17.647 1.00 0.00 C ATOM 320 CD LYS A 22 33.971 36.052 18.284 1.00 0.00 C ATOM 321 CE LYS A 22 35.478 35.815 18.448 1.00 0.00 C ATOM 322 NZ LYS A 22 36.128 36.931 19.168 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.431 32.315 20.585 1.00 0.00 H new ATOM 0 HA LYS A 22 31.761 34.885 20.005 1.00 0.00 H new ATOM 0 HB2 LYS A 22 33.824 33.589 19.336 1.00 0.00 H new ATOM 0 HB3 LYS A 22 32.884 32.760 18.111 1.00 0.00 H new ATOM 0 HG2 LYS A 22 33.953 34.429 16.869 1.00 0.00 H new ATOM 0 HG3 LYS A 22 32.377 35.138 17.160 1.00 0.00 H new ATOM 0 HD2 LYS A 22 33.800 36.931 17.662 1.00 0.00 H new ATOM 0 HD3 LYS A 22 33.521 36.256 19.255 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.644 34.885 18.991 1.00 0.00 H new ATOM 0 HE3 LYS A 22 35.938 35.697 17.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.041 37.148 18.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 35.516 37.771 19.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.284 36.660 20.160 1.00 0.00 H new ATOM 336 N ARG A 23 29.939 32.889 18.066 1.00 0.00 N ATOM 337 CA ARG A 23 28.785 32.871 17.137 1.00 0.00 C ATOM 338 C ARG A 23 27.477 33.348 17.771 1.00 0.00 C ATOM 339 O ARG A 23 26.674 33.994 17.101 1.00 0.00 O ATOM 340 CB ARG A 23 28.591 31.467 16.538 1.00 0.00 C ATOM 341 CG ARG A 23 29.707 31.057 15.562 1.00 0.00 C ATOM 342 CD ARG A 23 30.781 30.177 16.219 1.00 0.00 C ATOM 343 NE ARG A 23 30.263 28.848 16.600 1.00 0.00 N ATOM 344 CZ ARG A 23 29.993 27.834 15.797 1.00 0.00 C ATOM 345 NH1 ARG A 23 30.106 27.891 14.505 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 29.597 26.704 16.294 1.00 0.00 N ATOM 0 H ARG A 23 30.294 31.960 18.293 1.00 0.00 H new ATOM 0 HA ARG A 23 29.029 33.583 16.348 1.00 0.00 H new ATOM 0 HB2 ARG A 23 28.542 30.739 17.348 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.633 31.431 16.018 1.00 0.00 H new ATOM 0 HG2 ARG A 23 29.268 30.520 14.721 1.00 0.00 H new ATOM 0 HG3 ARG A 23 30.177 31.954 15.157 1.00 0.00 H new ATOM 0 HD2 ARG A 23 31.617 30.054 15.531 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.168 30.681 17.105 1.00 0.00 H new ATOM 0 HE ARG A 23 30.095 28.696 17.594 1.00 0.00 H new ATOM 0 HH11 ARG A 23 30.418 28.753 14.058 1.00 0.00 H new ATOM 0 HH12 ARG A 23 29.883 27.074 13.937 1.00 0.00 H new ATOM 0 HH21 ARG A 23 29.494 26.599 17.303 1.00 0.00 H new ATOM 0 HH22 ARG A 23 29.388 25.920 15.676 1.00 0.00 H new ATOM 360 N HIS A 24 27.278 33.097 19.065 1.00 0.00 N ATOM 361 CA HIS A 24 26.145 33.630 19.834 1.00 0.00 C ATOM 362 C HIS A 24 26.249 35.149 20.002 1.00 0.00 C ATOM 363 O HIS A 24 25.297 35.878 19.722 1.00 0.00 O ATOM 364 CB HIS A 24 26.067 32.880 21.177 1.00 0.00 C ATOM 365 CG HIS A 24 25.406 33.634 22.306 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.133 34.204 22.273 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.966 33.868 23.526 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.956 34.761 23.484 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.037 34.572 24.258 1.00 0.00 N ATOM 0 H HIS A 24 27.904 32.512 19.618 1.00 0.00 H new ATOM 0 HA HIS A 24 25.214 33.462 19.293 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.526 31.947 21.021 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.079 32.614 21.484 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.948 33.561 23.855 1.00 0.00 H new ATOM 0 HE1 HIS A 24 23.066 35.289 23.792 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.150 34.894 25.219 1.00 0.00 H new ATOM 377 N CYS A 25 27.431 35.636 20.379 1.00 0.00 N ATOM 378 CA CYS A 25 27.663 37.063 20.606 1.00 0.00 C ATOM 379 C CYS A 25 27.786 37.895 19.305 1.00 0.00 C ATOM 380 O CYS A 25 27.371 39.058 19.278 1.00 0.00 O ATOM 381 CB CYS A 25 28.869 37.181 21.541 1.00 0.00 C ATOM 382 SG CYS A 25 28.510 36.590 23.221 1.00 0.00 S ATOM 0 H CYS A 25 28.254 35.054 20.536 1.00 0.00 H new ATOM 0 HA CYS A 25 26.788 37.508 21.080 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.701 36.610 21.129 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.188 38.222 21.586 1.00 0.00 H new ATOM 387 N LYS A 26 28.248 37.303 18.191 1.00 0.00 N ATOM 388 CA LYS A 26 28.394 37.960 16.872 1.00 0.00 C ATOM 389 C LYS A 26 27.056 38.473 16.329 1.00 0.00 C ATOM 390 O LYS A 26 27.022 39.539 15.713 1.00 0.00 O ATOM 391 CB LYS A 26 29.063 36.965 15.897 1.00 0.00 C ATOM 392 CG LYS A 26 29.260 37.402 14.429 1.00 0.00 C ATOM 393 CD LYS A 26 30.334 38.476 14.170 1.00 0.00 C ATOM 394 CE LYS A 26 29.819 39.901 14.398 1.00 0.00 C ATOM 395 NZ LYS A 26 30.817 40.926 14.010 1.00 0.00 N1+ ATOM 0 H LYS A 26 28.540 36.326 18.178 1.00 0.00 H new ATOM 0 HA LYS A 26 29.025 38.842 16.983 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.042 36.709 16.302 1.00 0.00 H new ATOM 0 HB3 LYS A 26 28.470 36.051 15.895 1.00 0.00 H new ATOM 0 HG2 LYS A 26 29.511 36.519 13.841 1.00 0.00 H new ATOM 0 HG3 LYS A 26 28.307 37.775 14.053 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.187 38.294 14.824 1.00 0.00 H new ATOM 0 HD3 LYS A 26 30.693 38.384 13.145 1.00 0.00 H new ATOM 0 HE2 LYS A 26 28.905 40.051 13.824 1.00 0.00 H new ATOM 0 HE3 LYS A 26 29.560 40.028 15.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.439 41.873 14.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 31.693 40.780 14.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.020 40.845 12.993 1.00 0.00 H new ATOM 409 N ALA A 27 25.957 37.783 16.640 1.00 0.00 N ATOM 410 CA ALA A 27 24.589 38.169 16.285 1.00 0.00 C ATOM 411 C ALA A 27 24.111 39.483 16.938 1.00 0.00 C ATOM 412 O ALA A 27 23.154 40.104 16.467 1.00 0.00 O ATOM 413 CB ALA A 27 23.672 37.019 16.699 1.00 0.00 C ATOM 0 H ALA A 27 25.996 36.909 17.165 1.00 0.00 H new ATOM 0 HA ALA A 27 24.562 38.358 15.212 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.640 37.269 16.451 1.00 0.00 H new ATOM 0 HB2 ALA A 27 23.964 36.112 16.169 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.757 36.855 17.773 1.00 0.00 H new ATOM 419 N GLU A 28 24.761 39.932 18.013 1.00 0.00 N ATOM 420 CA GLU A 28 24.524 41.236 18.656 1.00 0.00 C ATOM 421 C GLU A 28 25.776 42.132 18.551 1.00 0.00 C ATOM 422 O GLU A 28 25.947 43.088 19.304 1.00 0.00 O ATOM 423 CB GLU A 28 24.019 41.045 20.100 1.00 0.00 C ATOM 424 CG GLU A 28 22.865 40.031 20.237 1.00 0.00 C ATOM 425 CD GLU A 28 21.603 40.611 20.879 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.420 40.444 22.109 1.00 0.00 O ATOM 427 OE2 GLU A 28 20.745 41.178 20.155 1.00 0.00 O1- ATOM 0 H GLU A 28 25.488 39.387 18.477 1.00 0.00 H new ATOM 0 HA GLU A 28 23.731 41.763 18.125 1.00 0.00 H new ATOM 0 HB2 GLU A 28 24.851 40.718 20.724 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.689 42.009 20.488 1.00 0.00 H new ATOM 0 HG2 GLU A 28 22.614 39.646 19.249 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.207 39.184 20.832 1.00 0.00 H new ATOM 434 N ASP A 29 26.670 41.789 17.616 1.00 0.00 N ATOM 435 CA ASP A 29 27.959 42.427 17.336 1.00 0.00 C ATOM 436 C ASP A 29 28.849 42.599 18.583 1.00 0.00 C ATOM 437 O ASP A 29 29.498 43.633 18.771 1.00 0.00 O ATOM 438 CB ASP A 29 27.735 43.696 16.497 1.00 0.00 C ATOM 439 CG ASP A 29 28.924 44.039 15.605 1.00 0.00 C ATOM 440 OD1 ASP A 29 29.293 43.171 14.776 1.00 0.00 O ATOM 441 OD2 ASP A 29 29.418 45.189 15.686 1.00 0.00 O1- ATOM 0 H ASP A 29 26.498 41.001 16.991 1.00 0.00 H new ATOM 0 HA ASP A 29 28.561 41.754 16.726 1.00 0.00 H new ATOM 0 HB2 ASP A 29 26.849 43.563 15.876 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.534 44.535 17.164 1.00 0.00 H new ATOM 446 N LYS A 30 28.867 41.562 19.435 1.00 0.00 N ATOM 447 CA LYS A 30 29.703 41.436 20.643 1.00 0.00 C ATOM 448 C LYS A 30 30.753 40.322 20.503 1.00 0.00 C ATOM 449 O LYS A 30 30.569 39.377 19.738 1.00 0.00 O ATOM 450 CB LYS A 30 28.834 41.109 21.873 1.00 0.00 C ATOM 451 CG LYS A 30 27.700 42.075 22.205 1.00 0.00 C ATOM 452 CD LYS A 30 28.209 43.454 22.635 1.00 0.00 C ATOM 453 CE LYS A 30 27.025 44.413 22.784 1.00 0.00 C ATOM 454 NZ LYS A 30 26.448 44.761 21.463 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.270 40.747 19.295 1.00 0.00 H new ATOM 0 HA LYS A 30 30.207 42.394 20.769 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.402 40.119 21.727 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.489 41.046 22.742 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.055 42.185 21.334 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.089 41.652 23.003 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.748 43.376 23.579 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.912 43.840 21.897 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.259 43.955 23.409 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.350 45.321 23.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.627 45.385 21.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.164 45.250 20.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.148 43.893 20.976 1.00 0.00 H new ATOM 468 N GLU A 31 31.816 40.389 21.298 1.00 0.00 N ATOM 469 CA GLU A 31 32.766 39.277 21.488 1.00 0.00 C ATOM 470 C GLU A 31 32.128 38.253 22.451 1.00 0.00 C ATOM 471 O GLU A 31 31.334 38.647 23.306 1.00 0.00 O ATOM 472 CB GLU A 31 34.107 39.772 22.068 1.00 0.00 C ATOM 473 CG GLU A 31 34.850 40.851 21.251 1.00 0.00 C ATOM 474 CD GLU A 31 35.648 40.327 20.043 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.148 39.473 19.269 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.802 40.774 19.844 1.00 0.00 O1- ATOM 0 H GLU A 31 32.052 41.221 21.838 1.00 0.00 H new ATOM 0 HA GLU A 31 32.975 38.820 20.521 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.923 40.166 23.067 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.768 38.913 22.181 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.122 41.580 20.896 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.533 41.380 21.915 1.00 0.00 H new ATOM 483 N GLY A 32 32.464 36.961 22.359 1.00 0.00 N ATOM 484 CA GLY A 32 31.915 35.908 23.239 1.00 0.00 C ATOM 485 C GLY A 32 32.999 35.209 24.055 1.00 0.00 C ATOM 486 O GLY A 32 33.936 34.671 23.464 1.00 0.00 O ATOM 0 H GLY A 32 33.128 36.609 21.670 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.182 36.349 23.915 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.387 35.171 22.634 1.00 0.00 H new ATOM 490 N ILE A 33 32.894 35.221 25.389 1.00 0.00 N ATOM 491 CA ILE A 33 33.906 34.668 26.307 1.00 0.00 C ATOM 492 C ILE A 33 33.322 33.741 27.392 1.00 0.00 C ATOM 493 O ILE A 33 32.412 34.080 28.152 1.00 0.00 O ATOM 494 CB ILE A 33 34.850 35.757 26.878 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.223 37.136 27.160 1.00 0.00 C ATOM 496 CG2 ILE A 33 36.034 35.966 25.920 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.170 37.103 28.265 1.00 0.00 C ATOM 0 H ILE A 33 32.090 35.622 25.873 1.00 0.00 H new ATOM 0 HA ILE A 33 34.529 34.017 25.694 1.00 0.00 H new ATOM 0 HB ILE A 33 35.145 35.362 27.850 1.00 0.00 H new ATOM 0 HG12 ILE A 33 35.011 37.836 27.438 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.768 37.515 26.245 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.697 36.732 26.323 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.584 35.031 25.811 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.662 36.284 24.946 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.768 38.105 28.414 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.364 36.427 27.979 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.626 36.753 29.191 1.00 0.00 H new ATOM 509 N CYS A 34 33.853 32.518 27.449 1.00 0.00 N ATOM 510 CA CYS A 34 33.317 31.430 28.264 1.00 0.00 C ATOM 511 C CYS A 34 33.863 31.463 29.708 1.00 0.00 C ATOM 512 O CYS A 34 34.912 30.883 29.996 1.00 0.00 O ATOM 513 CB CYS A 34 33.593 30.090 27.554 1.00 0.00 C ATOM 514 SG CYS A 34 33.717 30.121 25.743 1.00 0.00 S ATOM 0 H CYS A 34 34.683 32.253 26.919 1.00 0.00 H new ATOM 0 HA CYS A 34 32.239 31.554 28.364 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.524 29.684 27.949 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.800 29.394 27.826 1.00 0.00 H new ATOM 519 N HIS A 35 33.179 32.176 30.609 1.00 0.00 N ATOM 520 CA HIS A 35 33.535 32.259 32.032 1.00 0.00 C ATOM 521 C HIS A 35 32.998 31.053 32.826 1.00 0.00 C ATOM 522 O HIS A 35 31.795 30.953 33.093 1.00 0.00 O ATOM 523 CB HIS A 35 33.043 33.587 32.617 1.00 0.00 C ATOM 524 CG HIS A 35 33.875 34.795 32.285 1.00 0.00 C ATOM 525 ND1 HIS A 35 35.195 34.988 32.689 1.00 0.00 N ATOM 526 CD2 HIS A 35 33.452 35.930 31.666 1.00 0.00 C ATOM 527 CE1 HIS A 35 35.539 36.237 32.322 1.00 0.00 C ATOM 528 NE2 HIS A 35 34.504 36.821 31.709 1.00 0.00 N ATOM 0 H HIS A 35 32.350 32.720 30.368 1.00 0.00 H new ATOM 0 HA HIS A 35 34.621 32.226 32.117 1.00 0.00 H new ATOM 0 HB2 HIS A 35 32.026 33.762 32.267 1.00 0.00 H new ATOM 0 HB3 HIS A 35 32.995 33.489 33.702 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.481 36.100 31.226 1.00 0.00 H new ATOM 0 HE1 HIS A 35 36.501 36.696 32.496 1.00 0.00 H new ATOM 0 HE2 HIS A 35 34.494 37.770 31.335 1.00 0.00 H new ATOM 536 N GLY A 36 33.905 30.155 33.226 1.00 0.00 N ATOM 537 CA GLY A 36 33.640 28.915 33.964 1.00 0.00 C ATOM 538 C GLY A 36 33.117 27.788 33.066 1.00 0.00 C ATOM 539 O GLY A 36 33.760 27.423 32.079 1.00 0.00 O ATOM 0 H GLY A 36 34.899 30.281 33.033 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.556 28.587 34.454 1.00 0.00 H new ATOM 0 HA3 GLY A 36 32.912 29.114 34.750 1.00 0.00 H new ATOM 543 N THR A 37 31.961 27.216 33.417 1.00 0.00 N ATOM 544 CA THR A 37 31.211 26.239 32.605 1.00 0.00 C ATOM 545 C THR A 37 30.005 26.854 31.878 1.00 0.00 C ATOM 546 O THR A 37 29.223 26.126 31.266 1.00 0.00 O ATOM 547 CB THR A 37 30.752 25.039 33.445 1.00 0.00 C ATOM 548 OG1 THR A 37 29.986 25.474 34.544 1.00 0.00 O ATOM 549 CG2 THR A 37 31.913 24.199 33.970 1.00 0.00 C ATOM 0 H THR A 37 31.502 27.424 34.304 1.00 0.00 H new ATOM 0 HA THR A 37 31.912 25.897 31.844 1.00 0.00 H new ATOM 0 HB THR A 37 30.156 24.415 32.779 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.699 24.699 35.070 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.524 23.366 34.556 1.00 0.00 H new ATOM 0 HG22 THR A 37 32.492 23.813 33.131 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.554 24.817 34.599 1.00 0.00 H new ATOM 557 N LYS A 38 29.841 28.179 31.961 1.00 0.00 N ATOM 558 CA LYS A 38 28.847 29.012 31.267 1.00 0.00 C ATOM 559 C LYS A 38 29.542 30.037 30.347 1.00 0.00 C ATOM 560 O LYS A 38 30.771 30.143 30.329 1.00 0.00 O ATOM 561 CB LYS A 38 27.970 29.709 32.329 1.00 0.00 C ATOM 562 CG LYS A 38 27.254 28.790 33.332 1.00 0.00 C ATOM 563 CD LYS A 38 26.332 27.759 32.669 1.00 0.00 C ATOM 564 CE LYS A 38 25.492 26.995 33.700 1.00 0.00 C ATOM 565 NZ LYS A 38 24.466 27.858 34.329 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.445 28.742 32.560 1.00 0.00 H new ATOM 0 HA LYS A 38 28.217 28.391 30.630 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.597 30.403 32.889 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.217 30.305 31.813 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.000 28.267 33.930 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.668 29.401 34.018 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.671 28.264 31.964 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.931 27.053 32.094 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.006 26.148 33.216 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.146 26.589 34.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.805 27.270 34.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.928 28.540 34.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.944 28.371 33.590 1.00 0.00 H new ATOM 579 N CYS A 39 28.771 30.819 29.588 1.00 0.00 N ATOM 580 CA CYS A 39 29.290 31.928 28.782 1.00 0.00 C ATOM 581 C CYS A 39 28.560 33.266 29.020 1.00 0.00 C ATOM 582 O CYS A 39 27.419 33.308 29.501 1.00 0.00 O ATOM 583 CB CYS A 39 29.274 31.530 27.297 1.00 0.00 C ATOM 584 SG CYS A 39 30.206 32.666 26.238 1.00 0.00 S ATOM 0 H CYS A 39 27.761 30.700 29.514 1.00 0.00 H new ATOM 0 HA CYS A 39 30.316 32.109 29.103 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.687 30.527 27.193 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.241 31.487 26.951 1.00 0.00 H new ATOM 589 N LYS A 40 29.244 34.360 28.665 1.00 0.00 N ATOM 590 CA LYS A 40 28.765 35.745 28.568 1.00 0.00 C ATOM 591 C LYS A 40 29.321 36.415 27.300 1.00 0.00 C ATOM 592 O LYS A 40 30.288 35.929 26.713 1.00 0.00 O ATOM 593 CB LYS A 40 29.272 36.506 29.806 1.00 0.00 C ATOM 594 CG LYS A 40 28.479 36.164 31.072 1.00 0.00 C ATOM 595 CD LYS A 40 29.011 37.001 32.234 1.00 0.00 C ATOM 596 CE LYS A 40 28.255 36.719 33.531 1.00 0.00 C ATOM 597 NZ LYS A 40 28.777 37.589 34.610 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.231 34.294 28.417 1.00 0.00 H new ATOM 0 HA LYS A 40 27.676 35.759 28.519 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.324 36.272 29.966 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.209 37.578 29.620 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.419 36.365 30.918 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.572 35.102 31.299 1.00 0.00 H new ATOM 0 HD2 LYS A 40 30.071 36.790 32.378 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.927 38.059 31.987 1.00 0.00 H new ATOM 0 HE2 LYS A 40 27.189 36.899 33.389 1.00 0.00 H new ATOM 0 HE3 LYS A 40 28.367 35.671 33.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 28.261 37.396 35.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 29.789 37.397 34.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.648 38.586 34.345 1.00 0.00 H new ATOM 611 N CYS A 41 28.765 37.560 26.910 1.00 0.00 N ATOM 612 CA CYS A 41 29.416 38.418 25.919 1.00 0.00 C ATOM 613 C CYS A 41 30.361 39.416 26.598 1.00 0.00 C ATOM 614 O CYS A 41 30.159 39.832 27.746 1.00 0.00 O ATOM 615 CB CYS A 41 28.429 39.121 24.989 1.00 0.00 C ATOM 616 SG CYS A 41 27.313 38.021 24.062 1.00 0.00 S ATOM 0 H CYS A 41 27.875 37.914 27.260 1.00 0.00 H new ATOM 0 HA CYS A 41 30.008 37.762 25.281 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.825 39.809 25.581 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.993 39.723 24.277 1.00 0.00 H new ATOM 621 N GLY A 42 31.398 39.811 25.864 1.00 0.00 N ATOM 622 CA GLY A 42 32.489 40.645 26.340 1.00 0.00 C ATOM 623 C GLY A 42 32.194 42.121 26.119 1.00 0.00 C ATOM 624 O GLY A 42 31.538 42.774 26.932 1.00 0.00 O ATOM 0 H GLY A 42 31.502 39.547 24.884 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.654 40.460 27.401 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.409 40.374 25.822 1.00 0.00 H new ATOM 628 N VAL A 43 32.658 42.627 24.982 1.00 0.00 N ATOM 629 CA VAL A 43 32.506 44.000 24.499 1.00 0.00 C ATOM 630 C VAL A 43 32.087 44.003 23.022 1.00 0.00 C ATOM 631 O VAL A 43 32.181 42.959 22.373 1.00 0.00 O ATOM 632 CB VAL A 43 33.838 44.770 24.685 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.196 44.895 26.168 1.00 0.00 C ATOM 634 CG2 VAL A 43 35.022 44.109 23.964 1.00 0.00 C ATOM 0 H VAL A 43 33.187 42.052 24.326 1.00 0.00 H new ATOM 0 HA VAL A 43 31.726 44.496 25.077 1.00 0.00 H new ATOM 0 HB VAL A 43 33.669 45.753 24.244 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.135 45.439 26.271 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.405 45.434 26.689 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.304 43.901 26.601 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.925 44.696 24.133 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.167 43.101 24.352 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.816 44.060 22.895 1.00 0.00 H new ATOM 644 N PRO A 44 31.618 45.136 22.472 1.00 0.00 N ATOM 645 CA PRO A 44 31.443 45.327 21.031 1.00 0.00 C ATOM 646 C PRO A 44 32.713 44.958 20.249 1.00 0.00 C ATOM 647 O PRO A 44 33.829 45.223 20.701 1.00 0.00 O ATOM 648 CB PRO A 44 31.082 46.805 20.861 1.00 0.00 C ATOM 649 CG PRO A 44 30.404 47.158 22.184 1.00 0.00 C ATOM 650 CD PRO A 44 31.143 46.296 23.202 1.00 0.00 C ATOM 0 HA PRO A 44 30.665 44.676 20.632 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.967 47.417 20.687 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.415 46.961 20.013 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.498 48.220 22.413 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.338 46.930 22.163 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.973 46.844 23.648 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.482 46.001 24.017 1.00 0.00 H new ATOM 658 N ILE A 45 32.565 44.322 19.084 1.00 0.00 N ATOM 659 CA ILE A 45 33.696 43.719 18.347 1.00 0.00 C ATOM 660 C ILE A 45 34.683 44.738 17.768 1.00 0.00 C ATOM 661 O ILE A 45 35.882 44.459 17.715 1.00 0.00 O ATOM 662 CB ILE A 45 33.197 42.742 17.265 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.274 43.389 16.211 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.464 41.577 17.944 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.987 43.771 14.911 1.00 0.00 C ATOM 0 H ILE A 45 31.664 44.207 18.620 1.00 0.00 H new ATOM 0 HA ILE A 45 34.264 43.159 19.090 1.00 0.00 H new ATOM 0 HB ILE A 45 34.078 42.397 16.724 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.463 42.698 15.979 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.819 44.282 16.640 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.107 40.880 17.186 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.147 41.061 18.618 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.616 41.962 18.511 1.00 0.00 H new ATOM 0 HD11 ILE A 45 32.271 44.219 14.222 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.780 44.487 15.128 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.418 42.879 14.457 1.00 0.00 H new ATOM 677 N SER A 46 34.184 45.917 17.384 1.00 0.00 N ATOM 678 CA SER A 46 34.926 47.120 17.019 1.00 0.00 C ATOM 679 C SER A 46 36.104 46.939 16.046 1.00 0.00 C ATOM 680 O SER A 46 37.122 47.629 16.145 1.00 0.00 O ATOM 681 CB SER A 46 35.285 47.851 18.303 1.00 0.00 C ATOM 682 OG SER A 46 34.128 48.091 19.090 1.00 0.00 O ATOM 0 H SER A 46 33.177 46.062 17.316 1.00 0.00 H new ATOM 0 HA SER A 46 34.269 47.734 16.403 1.00 0.00 H new ATOM 0 HB2 SER A 46 36.002 47.261 18.874 1.00 0.00 H new ATOM 0 HB3 SER A 46 35.770 48.798 18.064 1.00 0.00 H new ATOM 0 HG SER A 46 33.945 47.308 19.650 1.00 0.00 H new ATOM 688 N TYR A 47 35.951 46.005 15.101 1.00 0.00 N ATOM 689 CA TYR A 47 36.883 45.625 14.035 1.00 0.00 C ATOM 690 C TYR A 47 38.362 45.598 14.450 1.00 0.00 C ATOM 691 O TYR A 47 39.227 46.226 13.826 1.00 0.00 O ATOM 692 CB TYR A 47 36.554 46.420 12.765 1.00 0.00 C ATOM 693 CG TYR A 47 35.187 46.077 12.193 1.00 0.00 C ATOM 694 CD1 TYR A 47 34.972 44.804 11.627 1.00 0.00 C ATOM 695 CD2 TYR A 47 34.128 47.004 12.251 1.00 0.00 C ATOM 696 CE1 TYR A 47 33.705 44.448 11.133 1.00 0.00 C ATOM 697 CE2 TYR A 47 32.858 46.655 11.751 1.00 0.00 C ATOM 698 CZ TYR A 47 32.641 45.372 11.204 1.00 0.00 C ATOM 699 OH TYR A 47 31.404 45.015 10.771 1.00 0.00 O ATOM 0 H TYR A 47 35.098 45.448 15.059 1.00 0.00 H new ATOM 0 HA TYR A 47 36.727 44.572 13.800 1.00 0.00 H new ATOM 0 HB2 TYR A 47 36.592 47.486 12.989 1.00 0.00 H new ATOM 0 HB3 TYR A 47 37.317 46.225 12.012 1.00 0.00 H new ATOM 0 HD1 TYR A 47 35.787 44.097 11.572 1.00 0.00 H new ATOM 0 HD2 TYR A 47 34.290 47.982 12.679 1.00 0.00 H new ATOM 0 HE1 TYR A 47 33.547 43.471 10.701 1.00 0.00 H new ATOM 0 HE2 TYR A 47 32.049 47.370 11.786 1.00 0.00 H new ATOM 0 HH TYR A 47 30.786 45.766 10.891 1.00 0.00 H new ATOM 709 N LEU A 48 38.607 44.845 15.529 1.00 0.00 N ATOM 710 CA LEU A 48 39.886 44.570 16.186 1.00 0.00 C ATOM 711 C LEU A 48 40.306 43.114 15.958 1.00 0.00 C ATOM 712 O LEU A 48 39.473 42.203 16.191 1.00 0.00 O ATOM 713 CB LEU A 48 39.686 44.958 17.671 1.00 0.00 C ATOM 714 CG LEU A 48 40.842 44.605 18.611 1.00 0.00 C ATOM 715 CD1 LEU A 48 42.131 45.323 18.225 1.00 0.00 C ATOM 716 CD2 LEU A 48 40.494 45.012 20.042 1.00 0.00 C ATOM 717 OXT LEU A 48 41.462 42.886 15.530 1.00 0.00 O1- ATOM 0 H LEU A 48 37.842 44.369 16.007 1.00 0.00 H new ATOM 0 HA LEU A 48 40.713 45.150 15.776 1.00 0.00 H new ATOM 0 HB2 LEU A 48 39.512 46.033 17.726 1.00 0.00 H new ATOM 0 HB3 LEU A 48 38.783 44.470 18.037 1.00 0.00 H new ATOM 0 HG LEU A 48 40.995 43.529 18.534 1.00 0.00 H new ATOM 0 HD11 LEU A 48 42.925 45.044 18.918 1.00 0.00 H new ATOM 0 HD12 LEU A 48 42.417 45.038 17.212 1.00 0.00 H new ATOM 0 HD13 LEU A 48 41.974 46.401 18.268 1.00 0.00 H new ATOM 0 HD21 LEU A 48 41.322 44.757 20.704 1.00 0.00 H new ATOM 0 HD22 LEU A 48 40.315 46.087 20.081 1.00 0.00 H new ATOM 0 HD23 LEU A 48 39.597 44.483 20.363 1.00 0.00 H new TER 729 LEU A 48