USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 403 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00794 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.65 X(o=-1.6,f=-1.2) USER MOD Single : A 20 ASN : amide:sc= -0.0979 K(o=-0.098,f=-2.4!) USER MOD Single : A 21 GLN : amide:sc=-0.00167 X(o=-0.0017,f=-0.12) USER MOD Single : A 23 ASN : amide:sc= -2.63 K(o=-2.6,f=-8.6!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0789 K(o=-0.079,f=-0.62) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0102) USER MOD Single : A 44 ASN : amide:sc= 0 K(o=0,f=-1.8) USER MOD Single : A 46 GLN : amide:sc= -1.95 K(o=-1.9,f=-5.1!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -17.524 3.984 4.919 1.00 14.25 N ATOM 2 CA ASP A 2 -16.872 5.202 4.453 1.00 54.42 C ATOM 3 C ASP A 2 -15.380 5.175 4.766 1.00 21.34 C ATOM 4 O ASP A 2 -14.966 5.454 5.892 1.00 21.34 O ATOM 5 CB ASP A 2 -17.518 6.431 5.096 1.00 55.43 C ATOM 6 CG ASP A 2 -19.016 6.273 5.270 1.00 20.40 C ATOM 7 OD1 ASP A 2 -19.666 5.728 4.353 1.00 32.52 O ATOM 8 OD2 ASP A 2 -19.539 6.694 6.323 1.00 1.53 O ATOM 0 HA ASP A 2 -16.997 5.259 3.372 1.00 54.42 H new ATOM 0 HB2 ASP A 2 -17.059 6.612 6.068 1.00 55.43 H new ATOM 0 HB3 ASP A 2 -17.317 7.308 4.480 1.00 55.43 H new ATOM 13 N CYS A 3 -14.577 4.834 3.765 1.00 43.50 N ATOM 14 CA CYS A 3 -13.130 4.768 3.934 1.00 65.24 C ATOM 15 C CYS A 3 -12.415 5.455 2.774 1.00 63.34 C ATOM 16 O CYS A 3 -13.045 5.871 1.801 1.00 64.14 O ATOM 17 CB CYS A 3 -12.674 3.311 4.036 1.00 10.23 C ATOM 18 SG CYS A 3 -13.694 2.289 5.148 1.00 42.31 S ATOM 0 H CYS A 3 -14.903 4.599 2.828 1.00 43.50 H new ATOM 0 HA CYS A 3 -12.873 5.289 4.856 1.00 65.24 H new ATOM 0 HB2 CYS A 3 -12.685 2.867 3.040 1.00 10.23 H new ATOM 0 HB3 CYS A 3 -11.641 3.288 4.384 1.00 10.23 H new ATOM 23 N LYS A 4 -11.096 5.570 2.884 1.00 50.50 N ATOM 24 CA LYS A 4 -10.293 6.205 1.845 1.00 70.11 C ATOM 25 C LYS A 4 -9.104 5.328 1.464 1.00 14.32 C ATOM 26 O LYS A 4 -8.693 4.458 2.231 1.00 22.02 O ATOM 27 CB LYS A 4 -9.800 7.574 2.318 1.00 14.32 C ATOM 28 CG LYS A 4 -9.354 7.592 3.770 1.00 53.42 C ATOM 29 CD LYS A 4 -8.600 8.868 4.106 1.00 12.10 C ATOM 30 CE LYS A 4 -9.519 10.081 4.084 1.00 71.54 C ATOM 31 NZ LYS A 4 -8.762 11.345 3.869 1.00 75.12 N ATOM 0 H LYS A 4 -10.560 5.231 3.683 1.00 50.50 H new ATOM 0 HA LYS A 4 -10.922 6.337 0.964 1.00 70.11 H new ATOM 0 HB2 LYS A 4 -8.969 7.889 1.687 1.00 14.32 H new ATOM 0 HB3 LYS A 4 -10.597 8.305 2.183 1.00 14.32 H new ATOM 0 HG2 LYS A 4 -10.224 7.501 4.420 1.00 53.42 H new ATOM 0 HG3 LYS A 4 -8.717 6.729 3.967 1.00 53.42 H new ATOM 0 HD2 LYS A 4 -8.144 8.774 5.091 1.00 12.10 H new ATOM 0 HD3 LYS A 4 -7.789 9.012 3.392 1.00 12.10 H new ATOM 0 HE2 LYS A 4 -10.259 9.962 3.293 1.00 71.54 H new ATOM 0 HE3 LYS A 4 -10.065 10.140 5.025 1.00 71.54 H new ATOM 0 HZ1 LYS A 4 -9.423 12.148 3.860 1.00 75.12 H new ATOM 0 HZ2 LYS A 4 -8.073 11.472 4.637 1.00 75.12 H new ATOM 0 HZ3 LYS A 4 -8.261 11.299 2.959 1.00 75.12 H new ATOM 45 N ARG A 5 -8.556 5.566 0.277 1.00 41.13 N ATOM 46 CA ARG A 5 -7.414 4.798 -0.204 1.00 72.31 C ATOM 47 C ARG A 5 -6.500 5.664 -1.066 1.00 52.33 C ATOM 48 O ARG A 5 -6.962 6.561 -1.773 1.00 2.10 O ATOM 49 CB ARG A 5 -7.889 3.585 -1.006 1.00 74.24 C ATOM 50 CG ARG A 5 -8.888 3.931 -2.099 1.00 31.40 C ATOM 51 CD ARG A 5 -8.191 4.453 -3.346 1.00 12.34 C ATOM 52 NE ARG A 5 -8.728 3.853 -4.564 1.00 3.40 N ATOM 53 CZ ARG A 5 -8.465 4.308 -5.785 1.00 31.05 C ATOM 54 NH1 ARG A 5 -7.677 5.362 -5.947 1.00 70.42 N ATOM 55 NH2 ARG A 5 -8.991 3.708 -6.845 1.00 22.03 N ATOM 0 H ARG A 5 -8.884 6.284 -0.369 1.00 41.13 H new ATOM 0 HA ARG A 5 -6.849 4.454 0.662 1.00 72.31 H new ATOM 0 HB2 ARG A 5 -7.025 3.097 -1.457 1.00 74.24 H new ATOM 0 HB3 ARG A 5 -8.343 2.865 -0.325 1.00 74.24 H new ATOM 0 HG2 ARG A 5 -9.474 3.047 -2.351 1.00 31.40 H new ATOM 0 HG3 ARG A 5 -9.587 4.682 -1.730 1.00 31.40 H new ATOM 0 HD2 ARG A 5 -8.301 5.536 -3.396 1.00 12.34 H new ATOM 0 HD3 ARG A 5 -7.123 4.244 -3.279 1.00 12.34 H new ATOM 0 HE ARG A 5 -9.338 3.041 -4.473 1.00 3.40 H new ATOM 0 HH11 ARG A 5 -7.271 5.825 -5.134 1.00 70.42 H new ATOM 0 HH12 ARG A 5 -7.476 5.710 -6.885 1.00 70.42 H new ATOM 0 HH21 ARG A 5 -9.598 2.897 -6.723 1.00 22.03 H new ATOM 0 HH22 ARG A 5 -8.789 4.058 -7.782 1.00 22.03 H new ATOM 69 N LYS A 6 -5.202 5.392 -1.002 1.00 31.21 N ATOM 70 CA LYS A 6 -4.222 6.145 -1.776 1.00 72.33 C ATOM 71 C LYS A 6 -2.986 5.298 -2.061 1.00 24.54 C ATOM 72 O LYS A 6 -2.504 4.573 -1.190 1.00 41.21 O ATOM 73 CB LYS A 6 -3.820 7.418 -1.027 1.00 60.14 C ATOM 74 CG LYS A 6 -2.661 8.160 -1.671 1.00 14.14 C ATOM 75 CD LYS A 6 -2.643 9.624 -1.263 1.00 22.02 C ATOM 76 CE LYS A 6 -1.240 10.206 -1.341 1.00 51.35 C ATOM 77 NZ LYS A 6 -1.263 11.686 -1.511 1.00 25.30 N ATOM 0 H LYS A 6 -4.803 4.654 -0.421 1.00 31.21 H new ATOM 0 HA LYS A 6 -4.679 6.419 -2.727 1.00 72.33 H new ATOM 0 HB2 LYS A 6 -4.681 8.084 -0.971 1.00 60.14 H new ATOM 0 HB3 LYS A 6 -3.551 7.158 -0.003 1.00 60.14 H new ATOM 0 HG2 LYS A 6 -1.721 7.689 -1.383 1.00 14.14 H new ATOM 0 HG3 LYS A 6 -2.736 8.084 -2.756 1.00 14.14 H new ATOM 0 HD2 LYS A 6 -3.310 10.192 -1.911 1.00 22.02 H new ATOM 0 HD3 LYS A 6 -3.024 9.725 -0.247 1.00 22.02 H new ATOM 0 HE2 LYS A 6 -0.691 9.953 -0.434 1.00 51.35 H new ATOM 0 HE3 LYS A 6 -0.704 9.753 -2.175 1.00 51.35 H new ATOM 0 HZ1 LYS A 6 -0.288 12.045 -1.560 1.00 25.30 H new ATOM 0 HZ2 LYS A 6 -1.765 11.927 -2.389 1.00 25.30 H new ATOM 0 HZ3 LYS A 6 -1.752 12.121 -0.702 1.00 25.30 H new ATOM 91 N VAL A 7 -2.476 5.395 -3.285 1.00 20.35 N ATOM 92 CA VAL A 7 -1.295 4.640 -3.683 1.00 21.13 C ATOM 93 C VAL A 7 -0.031 5.483 -3.545 1.00 35.54 C ATOM 94 O VAL A 7 -0.029 6.673 -3.859 1.00 74.04 O ATOM 95 CB VAL A 7 -1.410 4.141 -5.136 1.00 15.32 C ATOM 96 CG1 VAL A 7 -1.699 5.302 -6.076 1.00 70.24 C ATOM 97 CG2 VAL A 7 -0.142 3.411 -5.551 1.00 41.51 C ATOM 0 H VAL A 7 -2.863 5.990 -4.018 1.00 20.35 H new ATOM 0 HA VAL A 7 -1.230 3.780 -3.016 1.00 21.13 H new ATOM 0 HB VAL A 7 -2.241 3.439 -5.197 1.00 15.32 H new ATOM 0 HG11 VAL A 7 -1.777 4.932 -7.098 1.00 70.24 H new ATOM 0 HG12 VAL A 7 -2.637 5.777 -5.790 1.00 70.24 H new ATOM 0 HG13 VAL A 7 -0.890 6.030 -6.015 1.00 70.24 H new ATOM 0 HG21 VAL A 7 -0.241 3.066 -6.580 1.00 41.51 H new ATOM 0 HG22 VAL A 7 0.709 4.088 -5.476 1.00 41.51 H new ATOM 0 HG23 VAL A 7 0.016 2.555 -4.895 1.00 41.51 H new ATOM 107 N TYR A 8 1.041 4.857 -3.073 1.00 72.15 N ATOM 108 CA TYR A 8 2.311 5.550 -2.892 1.00 24.22 C ATOM 109 C TYR A 8 3.427 4.855 -3.667 1.00 54.33 C ATOM 110 O TYR A 8 4.156 4.029 -3.120 1.00 51.23 O ATOM 111 CB TYR A 8 2.673 5.616 -1.407 1.00 35.51 C ATOM 112 CG TYR A 8 3.155 6.977 -0.960 1.00 63.14 C ATOM 113 CD1 TYR A 8 4.172 7.633 -1.643 1.00 51.42 C ATOM 114 CD2 TYR A 8 2.595 7.607 0.144 1.00 40.24 C ATOM 115 CE1 TYR A 8 4.617 8.877 -1.238 1.00 63.13 C ATOM 116 CE2 TYR A 8 3.032 8.851 0.554 1.00 41.50 C ATOM 117 CZ TYR A 8 4.045 9.482 -0.140 1.00 33.12 C ATOM 118 OH TYR A 8 4.484 10.721 0.266 1.00 55.30 O ATOM 0 H TYR A 8 1.056 3.872 -2.809 1.00 72.15 H new ATOM 0 HA TYR A 8 2.200 6.563 -3.279 1.00 24.22 H new ATOM 0 HB2 TYR A 8 1.800 5.337 -0.816 1.00 35.51 H new ATOM 0 HB3 TYR A 8 3.448 4.879 -1.198 1.00 35.51 H new ATOM 0 HD1 TYR A 8 4.622 7.163 -2.505 1.00 51.42 H new ATOM 0 HD2 TYR A 8 1.804 7.115 0.691 1.00 40.24 H new ATOM 0 HE1 TYR A 8 5.409 9.373 -1.779 1.00 63.13 H new ATOM 0 HE2 TYR A 8 2.584 9.328 1.413 1.00 41.50 H new ATOM 0 HH TYR A 8 3.976 11.006 1.054 1.00 55.30 H new ATOM 128 N GLU A 9 3.551 5.197 -4.946 1.00 11.44 N ATOM 129 CA GLU A 9 4.577 4.607 -5.797 1.00 40.21 C ATOM 130 C GLU A 9 5.972 4.898 -5.251 1.00 33.14 C ATOM 131 O GLU A 9 6.934 4.205 -5.577 1.00 32.01 O ATOM 132 CB GLU A 9 4.456 5.143 -7.225 1.00 52.45 C ATOM 133 CG GLU A 9 4.521 6.659 -7.315 1.00 75.32 C ATOM 134 CD GLU A 9 4.572 7.157 -8.746 1.00 2.34 C ATOM 135 OE1 GLU A 9 5.610 6.947 -9.409 1.00 0.40 O ATOM 136 OE2 GLU A 9 3.577 7.757 -9.203 1.00 2.24 O ATOM 0 H GLU A 9 2.954 5.879 -5.415 1.00 11.44 H new ATOM 0 HA GLU A 9 4.427 3.527 -5.806 1.00 40.21 H new ATOM 0 HB2 GLU A 9 5.254 4.717 -7.833 1.00 52.45 H new ATOM 0 HB3 GLU A 9 3.513 4.802 -7.653 1.00 52.45 H new ATOM 0 HG2 GLU A 9 3.651 7.086 -6.816 1.00 75.32 H new ATOM 0 HG3 GLU A 9 5.402 7.014 -6.779 1.00 75.32 H new ATOM 143 N ASN A 10 6.071 5.927 -4.416 1.00 60.12 N ATOM 144 CA ASN A 10 7.348 6.311 -3.824 1.00 55.04 C ATOM 145 C ASN A 10 7.954 5.151 -3.040 1.00 53.02 C ATOM 146 O ASN A 10 9.165 5.101 -2.823 1.00 73.21 O ATOM 147 CB ASN A 10 7.164 7.521 -2.906 1.00 63.11 C ATOM 148 CG ASN A 10 8.398 8.401 -2.856 1.00 63.35 C ATOM 149 OD1 ASN A 10 9.117 8.426 -1.857 1.00 24.44 O ATOM 150 ND2 ASN A 10 8.649 9.130 -3.938 1.00 71.11 N ATOM 0 H ASN A 10 5.283 6.510 -4.134 1.00 60.12 H new ATOM 0 HA ASN A 10 8.030 6.576 -4.632 1.00 55.04 H new ATOM 0 HB2 ASN A 10 6.315 8.110 -3.252 1.00 63.11 H new ATOM 0 HB3 ASN A 10 6.925 7.177 -1.900 1.00 63.11 H new ATOM 0 HD21 ASN A 10 9.465 9.742 -3.963 1.00 71.11 H new ATOM 0 HD22 ASN A 10 8.026 9.078 -4.744 1.00 71.11 H new ATOM 157 N TYR A 11 7.104 4.221 -2.620 1.00 22.33 N ATOM 158 CA TYR A 11 7.556 3.062 -1.858 1.00 21.10 C ATOM 159 C TYR A 11 8.279 2.065 -2.760 1.00 3.23 C ATOM 160 O TYR A 11 8.059 2.011 -3.970 1.00 4.21 O ATOM 161 CB TYR A 11 6.369 2.379 -1.176 1.00 11.22 C ATOM 162 CG TYR A 11 6.034 2.961 0.179 1.00 51.41 C ATOM 163 CD1 TYR A 11 7.016 3.128 1.148 1.00 51.44 C ATOM 164 CD2 TYR A 11 4.735 3.345 0.490 1.00 63.23 C ATOM 165 CE1 TYR A 11 6.714 3.658 2.387 1.00 53.22 C ATOM 166 CE2 TYR A 11 4.424 3.877 1.727 1.00 42.01 C ATOM 167 CZ TYR A 11 5.417 4.031 2.671 1.00 13.12 C ATOM 168 OH TYR A 11 5.113 4.562 3.905 1.00 71.40 O ATOM 0 H TYR A 11 6.099 4.246 -2.794 1.00 22.33 H new ATOM 0 HA TYR A 11 8.254 3.410 -1.097 1.00 21.10 H new ATOM 0 HB2 TYR A 11 5.495 2.457 -1.822 1.00 11.22 H new ATOM 0 HB3 TYR A 11 6.587 1.317 -1.062 1.00 11.22 H new ATOM 0 HD1 TYR A 11 8.033 2.838 0.928 1.00 51.44 H new ATOM 0 HD2 TYR A 11 3.955 3.226 -0.248 1.00 63.23 H new ATOM 0 HE1 TYR A 11 7.489 3.780 3.129 1.00 53.22 H new ATOM 0 HE2 TYR A 11 3.409 4.170 1.953 1.00 42.01 H new ATOM 0 HH TYR A 11 4.157 4.773 3.944 1.00 71.40 H new ATOM 178 N PRO A 12 9.164 1.258 -2.157 1.00 71.13 N ATOM 179 CA PRO A 12 9.938 0.247 -2.886 1.00 15.53 C ATOM 180 C PRO A 12 9.069 -0.906 -3.375 1.00 34.50 C ATOM 181 O PRO A 12 8.413 -1.583 -2.582 1.00 31.44 O ATOM 182 CB PRO A 12 10.945 -0.247 -1.844 1.00 13.44 C ATOM 183 CG PRO A 12 10.293 0.018 -0.531 1.00 3.15 C ATOM 184 CD PRO A 12 9.477 1.267 -0.719 1.00 32.33 C ATOM 0 HA PRO A 12 10.399 0.656 -3.785 1.00 15.53 H new ATOM 0 HB2 PRO A 12 11.159 -1.308 -1.973 1.00 13.44 H new ATOM 0 HB3 PRO A 12 11.894 0.282 -1.929 1.00 13.44 H new ATOM 0 HG2 PRO A 12 9.662 -0.819 -0.232 1.00 3.15 H new ATOM 0 HG3 PRO A 12 11.037 0.152 0.254 1.00 3.15 H new ATOM 0 HD2 PRO A 12 8.572 1.251 -0.111 1.00 32.33 H new ATOM 0 HD3 PRO A 12 10.036 2.159 -0.435 1.00 32.33 H new ATOM 192 N VAL A 13 9.068 -1.126 -4.686 1.00 2.04 N ATOM 193 CA VAL A 13 8.281 -2.200 -5.281 1.00 13.15 C ATOM 194 C VAL A 13 8.828 -3.567 -4.885 1.00 1.54 C ATOM 195 O VAL A 13 8.153 -4.584 -5.036 1.00 71.11 O ATOM 196 CB VAL A 13 8.257 -2.093 -6.817 1.00 62.53 C ATOM 197 CG1 VAL A 13 7.303 -3.120 -7.408 1.00 41.34 C ATOM 198 CG2 VAL A 13 7.874 -0.685 -7.247 1.00 62.54 C ATOM 0 H VAL A 13 9.604 -0.575 -5.356 1.00 2.04 H new ATOM 0 HA VAL A 13 7.265 -2.096 -4.901 1.00 13.15 H new ATOM 0 HB VAL A 13 9.258 -2.303 -7.195 1.00 62.53 H new ATOM 0 HG11 VAL A 13 7.299 -3.030 -8.494 1.00 41.34 H new ATOM 0 HG12 VAL A 13 7.628 -4.122 -7.128 1.00 41.34 H new ATOM 0 HG13 VAL A 13 6.297 -2.945 -7.026 1.00 41.34 H new ATOM 0 HG21 VAL A 13 7.862 -0.628 -8.335 1.00 62.54 H new ATOM 0 HG22 VAL A 13 6.884 -0.443 -6.860 1.00 62.54 H new ATOM 0 HG23 VAL A 13 8.601 0.026 -6.854 1.00 62.54 H new ATOM 208 N SER A 14 10.056 -3.582 -4.377 1.00 33.21 N ATOM 209 CA SER A 14 10.696 -4.824 -3.962 1.00 62.41 C ATOM 210 C SER A 14 10.025 -5.391 -2.714 1.00 61.01 C ATOM 211 O SER A 14 10.009 -6.603 -2.499 1.00 54.20 O ATOM 212 CB SER A 14 12.184 -4.592 -3.694 1.00 31.31 C ATOM 213 OG SER A 14 12.734 -3.680 -4.629 1.00 2.11 O ATOM 0 H SER A 14 10.627 -2.748 -4.243 1.00 33.21 H new ATOM 0 HA SER A 14 10.589 -5.546 -4.771 1.00 62.41 H new ATOM 0 HB2 SER A 14 12.319 -4.207 -2.683 1.00 31.31 H new ATOM 0 HB3 SER A 14 12.719 -5.540 -3.748 1.00 31.31 H new ATOM 0 HG SER A 14 13.685 -3.547 -4.435 1.00 2.11 H new ATOM 219 N LYS A 15 9.473 -4.504 -1.893 1.00 23.23 N ATOM 220 CA LYS A 15 8.799 -4.912 -0.666 1.00 30.23 C ATOM 221 C LYS A 15 7.355 -5.317 -0.947 1.00 42.20 C ATOM 222 O LYS A 15 6.686 -5.899 -0.093 1.00 41.03 O ATOM 223 CB LYS A 15 8.832 -3.778 0.361 1.00 53.35 C ATOM 224 CG LYS A 15 10.074 -3.785 1.234 1.00 13.33 C ATOM 225 CD LYS A 15 11.343 -3.699 0.403 1.00 52.42 C ATOM 226 CE LYS A 15 12.581 -3.611 1.281 1.00 11.44 C ATOM 227 NZ LYS A 15 13.807 -3.332 0.484 1.00 22.25 N ATOM 0 H LYS A 15 9.479 -3.497 -2.055 1.00 23.23 H new ATOM 0 HA LYS A 15 9.327 -5.775 -0.261 1.00 30.23 H new ATOM 0 HB2 LYS A 15 8.771 -2.824 -0.162 1.00 53.35 H new ATOM 0 HB3 LYS A 15 7.950 -3.850 0.998 1.00 53.35 H new ATOM 0 HG2 LYS A 15 10.036 -2.946 1.929 1.00 13.33 H new ATOM 0 HG3 LYS A 15 10.092 -4.695 1.834 1.00 13.33 H new ATOM 0 HD2 LYS A 15 11.416 -4.574 -0.243 1.00 52.42 H new ATOM 0 HD3 LYS A 15 11.294 -2.826 -0.247 1.00 52.42 H new ATOM 0 HE2 LYS A 15 12.444 -2.825 2.024 1.00 11.44 H new ATOM 0 HE3 LYS A 15 12.707 -4.547 1.826 1.00 11.44 H new ATOM 0 HZ1 LYS A 15 14.629 -3.279 1.119 1.00 22.25 H new ATOM 0 HZ2 LYS A 15 13.952 -4.095 -0.208 1.00 22.25 H new ATOM 0 HZ3 LYS A 15 13.697 -2.427 -0.016 1.00 22.25 H new ATOM 241 N CYS A 16 6.881 -5.005 -2.149 1.00 45.23 N ATOM 242 CA CYS A 16 5.518 -5.336 -2.543 1.00 44.21 C ATOM 243 C CYS A 16 5.224 -6.813 -2.296 1.00 54.14 C ATOM 244 O CYS A 16 4.125 -7.175 -1.877 1.00 1.23 O ATOM 245 CB CYS A 16 5.295 -5.000 -4.020 1.00 24.14 C ATOM 246 SG CYS A 16 3.709 -5.595 -4.686 1.00 34.32 S ATOM 0 H CYS A 16 7.422 -4.523 -2.867 1.00 45.23 H new ATOM 0 HA CYS A 16 4.836 -4.741 -1.935 1.00 44.21 H new ATOM 0 HB2 CYS A 16 5.348 -3.919 -4.148 1.00 24.14 H new ATOM 0 HB3 CYS A 16 6.107 -5.430 -4.606 1.00 24.14 H new ATOM 251 N GLN A 17 6.213 -7.660 -2.560 1.00 1.01 N ATOM 252 CA GLN A 17 6.060 -9.097 -2.367 1.00 43.30 C ATOM 253 C GLN A 17 5.647 -9.413 -0.933 1.00 41.55 C ATOM 254 O GLN A 17 4.911 -10.368 -0.683 1.00 50.35 O ATOM 255 CB GLN A 17 7.365 -9.821 -2.705 1.00 40.02 C ATOM 256 CG GLN A 17 8.575 -9.272 -1.966 1.00 12.23 C ATOM 257 CD GLN A 17 9.850 -9.369 -2.780 1.00 15.21 C ATOM 258 OE1 GLN A 17 10.865 -9.881 -2.307 1.00 35.43 O ATOM 259 NE2 GLN A 17 9.805 -8.876 -4.012 1.00 32.02 N ATOM 0 H GLN A 17 7.129 -7.376 -2.908 1.00 1.01 H new ATOM 0 HA GLN A 17 5.275 -9.446 -3.038 1.00 43.30 H new ATOM 0 HB2 GLN A 17 7.255 -10.879 -2.469 1.00 40.02 H new ATOM 0 HB3 GLN A 17 7.542 -9.750 -3.778 1.00 40.02 H new ATOM 0 HG2 GLN A 17 8.394 -8.229 -1.705 1.00 12.23 H new ATOM 0 HG3 GLN A 17 8.703 -9.817 -1.031 1.00 12.23 H new ATOM 0 HE21 GLN A 17 8.942 -8.460 -4.364 1.00 32.02 H new ATOM 0 HE22 GLN A 17 10.633 -8.913 -4.607 1.00 32.02 H new ATOM 268 N LEU A 18 6.126 -8.605 0.007 1.00 53.11 N ATOM 269 CA LEU A 18 5.807 -8.798 1.417 1.00 60.15 C ATOM 270 C LEU A 18 4.379 -8.355 1.718 1.00 55.14 C ATOM 271 O LEU A 18 3.959 -7.269 1.319 1.00 13.51 O ATOM 272 CB LEU A 18 6.790 -8.020 2.294 1.00 41.23 C ATOM 273 CG LEU A 18 8.078 -8.753 2.672 1.00 72.55 C ATOM 274 CD1 LEU A 18 7.829 -9.709 3.827 1.00 35.35 C ATOM 275 CD2 LEU A 18 8.637 -9.502 1.470 1.00 42.11 C ATOM 0 H LEU A 18 6.737 -7.810 -0.182 1.00 53.11 H new ATOM 0 HA LEU A 18 5.893 -9.861 1.641 1.00 60.15 H new ATOM 0 HB2 LEU A 18 7.058 -7.099 1.776 1.00 41.23 H new ATOM 0 HB3 LEU A 18 6.277 -7.731 3.212 1.00 41.23 H new ATOM 0 HG LEU A 18 8.813 -8.014 2.991 1.00 72.55 H new ATOM 0 HD11 LEU A 18 8.757 -10.221 4.082 1.00 35.35 H new ATOM 0 HD12 LEU A 18 7.474 -9.149 4.692 1.00 35.35 H new ATOM 0 HD13 LEU A 18 7.077 -10.443 3.536 1.00 35.35 H new ATOM 0 HD21 LEU A 18 9.553 -10.018 1.757 1.00 42.11 H new ATOM 0 HD22 LEU A 18 7.904 -10.230 1.122 1.00 42.11 H new ATOM 0 HD23 LEU A 18 8.854 -8.795 0.669 1.00 42.11 H new ATOM 287 N ALA A 19 3.639 -9.201 2.426 1.00 53.32 N ATOM 288 CA ALA A 19 2.259 -8.895 2.784 1.00 44.52 C ATOM 289 C ALA A 19 2.184 -8.215 4.147 1.00 31.22 C ATOM 290 O ALA A 19 1.262 -7.447 4.418 1.00 54.31 O ATOM 291 CB ALA A 19 1.417 -10.163 2.776 1.00 5.23 C ATOM 0 H ALA A 19 3.972 -10.104 2.763 1.00 53.32 H new ATOM 0 HA ALA A 19 1.861 -8.205 2.040 1.00 44.52 H new ATOM 0 HB1 ALA A 19 0.389 -9.919 3.045 1.00 5.23 H new ATOM 0 HB2 ALA A 19 1.436 -10.606 1.780 1.00 5.23 H new ATOM 0 HB3 ALA A 19 1.822 -10.873 3.497 1.00 5.23 H new ATOM 297 N ASN A 20 3.160 -8.503 5.002 1.00 72.23 N ATOM 298 CA ASN A 20 3.203 -7.921 6.338 1.00 52.30 C ATOM 299 C ASN A 20 3.990 -6.614 6.336 1.00 65.20 C ATOM 300 O ASN A 20 3.912 -5.830 7.281 1.00 42.21 O ATOM 301 CB ASN A 20 3.830 -8.906 7.326 1.00 12.33 C ATOM 302 CG ASN A 20 5.292 -9.172 7.029 1.00 64.45 C ATOM 303 OD1 ASN A 20 5.623 -9.914 6.104 1.00 64.32 O ATOM 304 ND2 ASN A 20 6.176 -8.567 7.814 1.00 61.14 N ATOM 0 H ASN A 20 3.932 -9.136 4.793 1.00 72.23 H new ATOM 0 HA ASN A 20 2.180 -7.708 6.648 1.00 52.30 H new ATOM 0 HB2 ASN A 20 3.734 -8.512 8.338 1.00 12.33 H new ATOM 0 HB3 ASN A 20 3.279 -9.846 7.296 1.00 12.33 H new ATOM 0 HD21 ASN A 20 7.175 -8.709 7.662 1.00 61.14 H new ATOM 0 HD22 ASN A 20 5.856 -7.960 8.569 1.00 61.14 H new ATOM 311 N GLN A 21 4.749 -6.388 5.268 1.00 32.34 N ATOM 312 CA GLN A 21 5.551 -5.177 5.143 1.00 1.23 C ATOM 313 C GLN A 21 4.705 -4.013 4.637 1.00 64.04 C ATOM 314 O GLN A 21 4.821 -2.888 5.125 1.00 65.50 O ATOM 315 CB GLN A 21 6.731 -5.415 4.198 1.00 15.34 C ATOM 316 CG GLN A 21 7.679 -4.232 4.100 1.00 5.35 C ATOM 317 CD GLN A 21 8.795 -4.292 5.127 1.00 60.04 C ATOM 318 OE1 GLN A 21 9.559 -5.256 5.173 1.00 5.33 O ATOM 319 NE2 GLN A 21 8.893 -3.259 5.954 1.00 4.11 N ATOM 0 H GLN A 21 4.825 -7.028 4.477 1.00 32.34 H new ATOM 0 HA GLN A 21 5.933 -4.922 6.131 1.00 1.23 H new ATOM 0 HB2 GLN A 21 7.287 -6.289 4.538 1.00 15.34 H new ATOM 0 HB3 GLN A 21 6.349 -5.647 3.204 1.00 15.34 H new ATOM 0 HG2 GLN A 21 8.112 -4.200 3.100 1.00 5.35 H new ATOM 0 HG3 GLN A 21 7.116 -3.308 4.234 1.00 5.35 H new ATOM 0 HE21 GLN A 21 8.237 -2.482 5.879 1.00 4.11 H new ATOM 0 HE22 GLN A 21 9.624 -3.242 6.665 1.00 4.11 H new ATOM 328 N CYS A 22 3.854 -4.291 3.655 1.00 3.23 N ATOM 329 CA CYS A 22 2.988 -3.268 3.081 1.00 4.20 C ATOM 330 C CYS A 22 2.069 -2.674 4.144 1.00 54.21 C ATOM 331 O CYS A 22 2.143 -1.485 4.449 1.00 33.25 O ATOM 332 CB CYS A 22 2.155 -3.857 1.940 1.00 14.23 C ATOM 333 SG CYS A 22 2.464 -3.086 0.319 1.00 14.22 S ATOM 0 H CYS A 22 3.746 -5.216 3.240 1.00 3.23 H new ATOM 0 HA CYS A 22 3.619 -2.472 2.687 1.00 4.20 H new ATOM 0 HB2 CYS A 22 2.361 -4.925 1.868 1.00 14.23 H new ATOM 0 HB3 CYS A 22 1.098 -3.752 2.185 1.00 14.23 H new ATOM 338 N ASN A 23 1.202 -3.512 4.704 1.00 22.12 N ATOM 339 CA ASN A 23 0.267 -3.071 5.733 1.00 61.42 C ATOM 340 C ASN A 23 1.008 -2.430 6.902 1.00 43.20 C ATOM 341 O ASN A 23 0.474 -1.557 7.586 1.00 75.14 O ATOM 342 CB ASN A 23 -0.570 -4.251 6.231 1.00 45.14 C ATOM 343 CG ASN A 23 -0.008 -4.864 7.499 1.00 44.25 C ATOM 344 OD1 ASN A 23 -0.159 -4.312 8.589 1.00 40.31 O ATOM 345 ND2 ASN A 23 0.645 -6.012 7.362 1.00 54.22 N ATOM 0 H ASN A 23 1.128 -4.500 4.462 1.00 22.12 H new ATOM 0 HA ASN A 23 -0.395 -2.325 5.292 1.00 61.42 H new ATOM 0 HB2 ASN A 23 -1.591 -3.917 6.414 1.00 45.14 H new ATOM 0 HB3 ASN A 23 -0.618 -5.013 5.453 1.00 45.14 H new ATOM 0 HD21 ASN A 23 1.045 -6.472 8.180 1.00 54.22 H new ATOM 0 HD22 ASN A 23 0.746 -6.434 6.439 1.00 54.22 H new ATOM 352 N TYR A 24 2.243 -2.868 7.125 1.00 54.24 N ATOM 353 CA TYR A 24 3.057 -2.338 8.212 1.00 53.01 C ATOM 354 C TYR A 24 3.467 -0.895 7.933 1.00 10.15 C ATOM 355 O TYR A 24 3.438 -0.046 8.824 1.00 4.21 O ATOM 356 CB TYR A 24 4.303 -3.204 8.413 1.00 14.41 C ATOM 357 CG TYR A 24 5.329 -2.583 9.334 1.00 44.43 C ATOM 358 CD1 TYR A 24 5.140 -2.570 10.709 1.00 14.31 C ATOM 359 CD2 TYR A 24 6.489 -2.010 8.826 1.00 25.32 C ATOM 360 CE1 TYR A 24 6.074 -2.003 11.554 1.00 72.44 C ATOM 361 CE2 TYR A 24 7.431 -1.443 9.663 1.00 31.03 C ATOM 362 CZ TYR A 24 7.218 -1.442 11.027 1.00 42.45 C ATOM 363 OH TYR A 24 8.153 -0.877 11.865 1.00 51.35 O ATOM 0 H TYR A 24 2.702 -3.588 6.567 1.00 54.24 H new ATOM 0 HA TYR A 24 2.458 -2.357 9.123 1.00 53.01 H new ATOM 0 HB2 TYR A 24 4.002 -4.171 8.817 1.00 14.41 H new ATOM 0 HB3 TYR A 24 4.764 -3.393 7.444 1.00 14.41 H new ATOM 0 HD1 TYR A 24 4.247 -3.011 11.126 1.00 14.31 H new ATOM 0 HD2 TYR A 24 6.657 -2.008 7.759 1.00 25.32 H new ATOM 0 HE1 TYR A 24 5.909 -1.999 12.621 1.00 72.44 H new ATOM 0 HE2 TYR A 24 8.328 -1.003 9.253 1.00 31.03 H new ATOM 0 HH TYR A 24 8.899 -0.528 11.334 1.00 51.35 H new ATOM 373 N ASP A 25 3.846 -0.625 6.689 1.00 11.03 N ATOM 374 CA ASP A 25 4.260 0.716 6.290 1.00 22.42 C ATOM 375 C ASP A 25 3.048 1.619 6.083 1.00 42.22 C ATOM 376 O ASP A 25 3.131 2.836 6.256 1.00 71.23 O ATOM 377 CB ASP A 25 5.092 0.655 5.008 1.00 72.00 C ATOM 378 CG ASP A 25 6.272 -0.290 5.128 1.00 31.20 C ATOM 379 OD1 ASP A 25 6.974 -0.235 6.159 1.00 63.22 O ATOM 380 OD2 ASP A 25 6.492 -1.086 4.190 1.00 0.22 O ATOM 0 H ASP A 25 3.875 -1.316 5.939 1.00 11.03 H new ATOM 0 HA ASP A 25 4.870 1.135 7.090 1.00 22.42 H new ATOM 0 HB2 ASP A 25 4.457 0.336 4.181 1.00 72.00 H new ATOM 0 HB3 ASP A 25 5.454 1.654 4.765 1.00 72.00 H new ATOM 385 N CYS A 26 1.925 1.016 5.709 1.00 41.24 N ATOM 386 CA CYS A 26 0.696 1.765 5.475 1.00 15.45 C ATOM 387 C CYS A 26 0.012 2.114 6.794 1.00 22.24 C ATOM 388 O CYS A 26 -0.325 3.271 7.045 1.00 34.25 O ATOM 389 CB CYS A 26 -0.258 0.959 4.591 1.00 5.23 C ATOM 390 SG CYS A 26 0.209 0.927 2.831 1.00 72.15 S ATOM 0 H CYS A 26 1.840 0.010 5.561 1.00 41.24 H new ATOM 0 HA CYS A 26 0.957 2.692 4.965 1.00 15.45 H new ATOM 0 HB2 CYS A 26 -0.303 -0.065 4.963 1.00 5.23 H new ATOM 0 HB3 CYS A 26 -1.261 1.376 4.682 1.00 5.23 H new ATOM 395 N LYS A 27 -0.188 1.105 7.635 1.00 4.15 N ATOM 396 CA LYS A 27 -0.829 1.302 8.930 1.00 12.33 C ATOM 397 C LYS A 27 0.070 2.107 9.865 1.00 34.41 C ATOM 398 O LYS A 27 -0.370 2.570 10.917 1.00 11.23 O ATOM 399 CB LYS A 27 -1.167 -0.048 9.566 1.00 50.52 C ATOM 400 CG LYS A 27 -2.095 -0.902 8.721 1.00 74.12 C ATOM 401 CD LYS A 27 -2.164 -2.330 9.237 1.00 1.25 C ATOM 402 CE LYS A 27 -3.254 -2.491 10.286 1.00 1.02 C ATOM 403 NZ LYS A 27 -3.556 -3.924 10.555 1.00 33.10 N ATOM 0 H LYS A 27 0.085 0.141 7.443 1.00 4.15 H new ATOM 0 HA LYS A 27 -1.751 1.861 8.770 1.00 12.33 H new ATOM 0 HB2 LYS A 27 -0.243 -0.598 9.745 1.00 50.52 H new ATOM 0 HB3 LYS A 27 -1.629 0.123 10.538 1.00 50.52 H new ATOM 0 HG2 LYS A 27 -3.094 -0.465 8.722 1.00 74.12 H new ATOM 0 HG3 LYS A 27 -1.749 -0.904 7.688 1.00 74.12 H new ATOM 0 HD2 LYS A 27 -2.354 -3.010 8.406 1.00 1.25 H new ATOM 0 HD3 LYS A 27 -1.201 -2.610 9.665 1.00 1.25 H new ATOM 0 HE2 LYS A 27 -2.943 -2.005 11.211 1.00 1.02 H new ATOM 0 HE3 LYS A 27 -4.159 -1.986 9.950 1.00 1.02 H new ATOM 0 HZ1 LYS A 27 -4.303 -3.992 11.275 1.00 33.10 H new ATOM 0 HZ2 LYS A 27 -3.877 -4.382 9.678 1.00 33.10 H new ATOM 0 HZ3 LYS A 27 -2.699 -4.401 10.900 1.00 33.10 H new ATOM 417 N LEU A 28 1.328 2.269 9.473 1.00 21.21 N ATOM 418 CA LEU A 28 2.288 3.018 10.277 1.00 65.14 C ATOM 419 C LEU A 28 2.095 4.520 10.094 1.00 0.34 C ATOM 420 O LEU A 28 1.774 5.234 11.045 1.00 40.25 O ATOM 421 CB LEU A 28 3.718 2.626 9.895 1.00 54.41 C ATOM 422 CG LEU A 28 4.822 3.564 10.383 1.00 44.44 C ATOM 423 CD1 LEU A 28 4.845 3.619 11.902 1.00 62.53 C ATOM 424 CD2 LEU A 28 6.175 3.122 9.843 1.00 60.42 C ATOM 0 H LEU A 28 1.708 1.892 8.604 1.00 21.21 H new ATOM 0 HA LEU A 28 2.118 2.773 11.325 1.00 65.14 H new ATOM 0 HB2 LEU A 28 3.917 1.628 10.286 1.00 54.41 H new ATOM 0 HB3 LEU A 28 3.778 2.560 8.809 1.00 54.41 H new ATOM 0 HG LEU A 28 4.612 4.566 10.008 1.00 44.44 H new ATOM 0 HD11 LEU A 28 5.637 4.292 12.230 1.00 62.53 H new ATOM 0 HD12 LEU A 28 3.885 3.984 12.267 1.00 62.53 H new ATOM 0 HD13 LEU A 28 5.029 2.621 12.299 1.00 62.53 H new ATOM 0 HD21 LEU A 28 6.949 3.801 10.201 1.00 60.42 H new ATOM 0 HD22 LEU A 28 6.392 2.111 10.188 1.00 60.42 H new ATOM 0 HD23 LEU A 28 6.154 3.137 8.753 1.00 60.42 H new ATOM 436 N ASP A 29 2.290 4.993 8.869 1.00 24.11 N ATOM 437 CA ASP A 29 2.134 6.409 8.561 1.00 13.14 C ATOM 438 C ASP A 29 0.728 6.702 8.047 1.00 44.40 C ATOM 439 O ASP A 29 0.051 7.607 8.536 1.00 43.21 O ATOM 440 CB ASP A 29 3.170 6.846 7.525 1.00 4.32 C ATOM 441 CG ASP A 29 4.433 7.391 8.163 1.00 3.12 C ATOM 442 OD1 ASP A 29 4.321 8.278 9.034 1.00 2.20 O ATOM 443 OD2 ASP A 29 5.533 6.932 7.791 1.00 42.04 O ATOM 0 H ASP A 29 2.557 4.416 8.072 1.00 24.11 H new ATOM 0 HA ASP A 29 2.291 6.974 9.480 1.00 13.14 H new ATOM 0 HB2 ASP A 29 3.424 5.998 6.890 1.00 4.32 H new ATOM 0 HB3 ASP A 29 2.734 7.609 6.879 1.00 4.32 H new ATOM 448 N LYS A 30 0.295 5.931 7.055 1.00 35.14 N ATOM 449 CA LYS A 30 -1.032 6.107 6.474 1.00 65.34 C ATOM 450 C LYS A 30 -2.117 5.662 7.448 1.00 5.33 C ATOM 451 O LYS A 30 -3.304 5.904 7.225 1.00 42.32 O ATOM 452 CB LYS A 30 -1.147 5.313 5.170 1.00 63.34 C ATOM 453 CG LYS A 30 -0.991 6.166 3.922 1.00 0.25 C ATOM 454 CD LYS A 30 -2.330 6.700 3.441 1.00 50.00 C ATOM 455 CE LYS A 30 -2.663 8.035 4.087 1.00 10.45 C ATOM 456 NZ LYS A 30 -3.389 8.938 3.152 1.00 42.42 N ATOM 0 H LYS A 30 0.843 5.179 6.637 1.00 35.14 H new ATOM 0 HA LYS A 30 -1.171 7.167 6.263 1.00 65.34 H new ATOM 0 HB2 LYS A 30 -0.388 4.531 5.163 1.00 63.34 H new ATOM 0 HB3 LYS A 30 -2.117 4.816 5.141 1.00 63.34 H new ATOM 0 HG2 LYS A 30 -0.320 6.999 4.131 1.00 0.25 H new ATOM 0 HG3 LYS A 30 -0.529 5.575 3.131 1.00 0.25 H new ATOM 0 HD2 LYS A 30 -2.309 6.814 2.357 1.00 50.00 H new ATOM 0 HD3 LYS A 30 -3.114 5.978 3.670 1.00 50.00 H new ATOM 0 HE2 LYS A 30 -3.272 7.867 4.975 1.00 10.45 H new ATOM 0 HE3 LYS A 30 -1.743 8.518 4.418 1.00 10.45 H new ATOM 0 HZ1 LYS A 30 -3.598 9.838 3.630 1.00 42.42 H new ATOM 0 HZ2 LYS A 30 -2.798 9.119 2.316 1.00 42.42 H new ATOM 0 HZ3 LYS A 30 -4.279 8.489 2.856 1.00 42.42 H new ATOM 470 N HIS A 31 -1.703 5.014 8.533 1.00 0.13 N ATOM 471 CA HIS A 31 -2.641 4.539 9.544 1.00 52.12 C ATOM 472 C HIS A 31 -3.764 3.728 8.904 1.00 13.33 C ATOM 473 O HIS A 31 -4.869 3.651 9.441 1.00 70.45 O ATOM 474 CB HIS A 31 -3.226 5.718 10.322 1.00 43.44 C ATOM 475 CG HIS A 31 -2.198 6.512 11.068 1.00 60.01 C ATOM 476 ND1 HIS A 31 -1.816 7.785 10.698 1.00 11.33 N ATOM 477 CD2 HIS A 31 -1.473 6.208 12.169 1.00 13.03 C ATOM 478 CE1 HIS A 31 -0.900 8.229 11.540 1.00 21.04 C ATOM 479 NE2 HIS A 31 -0.674 7.291 12.443 1.00 42.11 N ATOM 0 H HIS A 31 -0.725 4.806 8.734 1.00 0.13 H new ATOM 0 HA HIS A 31 -2.098 3.893 10.234 1.00 52.12 H new ATOM 0 HB2 HIS A 31 -3.749 6.377 9.629 1.00 43.44 H new ATOM 0 HB3 HIS A 31 -3.968 5.345 11.028 1.00 43.44 H new ATOM 0 HD2 HIS A 31 -1.515 5.285 12.729 1.00 13.03 H new ATOM 0 HE1 HIS A 31 -0.418 9.194 11.498 1.00 21.04 H new ATOM 0 HE2 HIS A 31 -0.014 7.360 13.217 1.00 42.11 H new ATOM 487 N ALA A 32 -3.473 3.127 7.756 1.00 33.31 N ATOM 488 CA ALA A 32 -4.458 2.322 7.045 1.00 74.33 C ATOM 489 C ALA A 32 -4.910 1.135 7.889 1.00 34.34 C ATOM 490 O ALA A 32 -4.687 1.102 9.099 1.00 23.42 O ATOM 491 CB ALA A 32 -3.889 1.841 5.718 1.00 1.20 C ATOM 0 H ALA A 32 -2.563 3.182 7.298 1.00 33.31 H new ATOM 0 HA ALA A 32 -5.328 2.948 6.849 1.00 74.33 H new ATOM 0 HB1 ALA A 32 -4.636 1.241 5.198 1.00 1.20 H new ATOM 0 HB2 ALA A 32 -3.622 2.701 5.103 1.00 1.20 H new ATOM 0 HB3 ALA A 32 -3.001 1.236 5.901 1.00 1.20 H new ATOM 497 N ARG A 33 -5.547 0.163 7.243 1.00 12.30 N ATOM 498 CA ARG A 33 -6.032 -1.024 7.936 1.00 34.42 C ATOM 499 C ARG A 33 -5.650 -2.291 7.176 1.00 3.45 C ATOM 500 O ARG A 33 -5.298 -3.305 7.778 1.00 1.10 O ATOM 501 CB ARG A 33 -7.552 -0.957 8.106 1.00 44.15 C ATOM 502 CG ARG A 33 -8.281 -0.463 6.866 1.00 20.33 C ATOM 503 CD ARG A 33 -9.464 -1.355 6.524 1.00 71.10 C ATOM 504 NE ARG A 33 -9.724 -1.390 5.088 1.00 52.45 N ATOM 505 CZ ARG A 33 -10.672 -2.136 4.531 1.00 63.34 C ATOM 506 NH1 ARG A 33 -11.444 -2.906 5.286 1.00 45.15 N ATOM 507 NH2 ARG A 33 -10.848 -2.115 3.215 1.00 51.42 N ATOM 0 H ARG A 33 -5.739 0.175 6.241 1.00 12.30 H new ATOM 0 HA ARG A 33 -5.564 -1.056 8.920 1.00 34.42 H new ATOM 0 HB2 ARG A 33 -7.924 -1.948 8.366 1.00 44.15 H new ATOM 0 HB3 ARG A 33 -7.787 -0.299 8.942 1.00 44.15 H new ATOM 0 HG2 ARG A 33 -8.628 0.557 7.029 1.00 20.33 H new ATOM 0 HG3 ARG A 33 -7.590 -0.434 6.024 1.00 20.33 H new ATOM 0 HD2 ARG A 33 -9.271 -2.366 6.883 1.00 71.10 H new ATOM 0 HD3 ARG A 33 -10.352 -0.996 7.045 1.00 71.10 H new ATOM 0 HE ARG A 33 -9.147 -0.810 4.479 1.00 52.45 H new ATOM 0 HH11 ARG A 33 -11.311 -2.927 6.297 1.00 45.15 H new ATOM 0 HH12 ARG A 33 -12.171 -3.478 4.856 1.00 45.15 H new ATOM 0 HH21 ARG A 33 -10.255 -1.526 2.631 1.00 51.42 H new ATOM 0 HH22 ARG A 33 -11.576 -2.688 2.789 1.00 51.42 H new ATOM 521 N SER A 34 -5.722 -2.225 5.851 1.00 11.51 N ATOM 522 CA SER A 34 -5.387 -3.368 5.009 1.00 52.44 C ATOM 523 C SER A 34 -4.363 -2.978 3.948 1.00 23.11 C ATOM 524 O SER A 34 -4.447 -3.410 2.800 1.00 64.44 O ATOM 525 CB SER A 34 -6.648 -3.920 4.339 1.00 4.10 C ATOM 526 OG SER A 34 -7.679 -4.131 5.288 1.00 22.31 O ATOM 0 H SER A 34 -6.009 -1.392 5.337 1.00 11.51 H new ATOM 0 HA SER A 34 -4.952 -4.141 5.642 1.00 52.44 H new ATOM 0 HB2 SER A 34 -6.991 -3.224 3.573 1.00 4.10 H new ATOM 0 HB3 SER A 34 -6.415 -4.858 3.836 1.00 4.10 H new ATOM 0 HG SER A 34 -8.474 -4.482 4.835 1.00 22.31 H new ATOM 532 N GLY A 35 -3.393 -2.158 4.343 1.00 15.01 N ATOM 533 CA GLY A 35 -2.366 -1.724 3.415 1.00 62.24 C ATOM 534 C GLY A 35 -1.781 -2.873 2.618 1.00 73.44 C ATOM 535 O GLY A 35 -1.273 -3.837 3.187 1.00 31.04 O ATOM 0 H GLY A 35 -3.301 -1.787 5.289 1.00 15.01 H new ATOM 0 HA2 GLY A 35 -2.787 -0.988 2.730 1.00 62.24 H new ATOM 0 HA3 GLY A 35 -1.569 -1.226 3.967 1.00 62.24 H new ATOM 539 N GLU A 36 -1.857 -2.771 1.294 1.00 3.42 N ATOM 540 CA GLU A 36 -1.332 -3.812 0.417 1.00 13.23 C ATOM 541 C GLU A 36 -1.018 -3.251 -0.966 1.00 23.12 C ATOM 542 O GLU A 36 -1.488 -2.174 -1.334 1.00 33.21 O ATOM 543 CB GLU A 36 -2.336 -4.961 0.297 1.00 15.40 C ATOM 544 CG GLU A 36 -1.690 -6.308 0.022 1.00 22.13 C ATOM 545 CD GLU A 36 -2.549 -7.471 0.477 1.00 24.44 C ATOM 546 OE1 GLU A 36 -3.726 -7.241 0.822 1.00 10.22 O ATOM 547 OE2 GLU A 36 -2.042 -8.613 0.487 1.00 10.15 O ATOM 0 H GLU A 36 -2.276 -1.979 0.806 1.00 3.42 H new ATOM 0 HA GLU A 36 -0.408 -4.189 0.855 1.00 13.23 H new ATOM 0 HB2 GLU A 36 -2.913 -5.026 1.220 1.00 15.40 H new ATOM 0 HB3 GLU A 36 -3.040 -4.735 -0.504 1.00 15.40 H new ATOM 0 HG2 GLU A 36 -1.495 -6.402 -1.046 1.00 22.13 H new ATOM 0 HG3 GLU A 36 -0.725 -6.354 0.528 1.00 22.13 H new ATOM 554 N CYS A 37 -0.217 -3.988 -1.729 1.00 1.55 N ATOM 555 CA CYS A 37 0.164 -3.565 -3.071 1.00 42.21 C ATOM 556 C CYS A 37 -0.618 -4.341 -4.127 1.00 42.33 C ATOM 557 O CYS A 37 -1.016 -5.484 -3.906 1.00 24.21 O ATOM 558 CB CYS A 37 1.666 -3.763 -3.285 1.00 1.32 C ATOM 559 SG CYS A 37 2.163 -5.502 -3.500 1.00 13.02 S ATOM 0 H CYS A 37 0.181 -4.882 -1.440 1.00 1.55 H new ATOM 0 HA CYS A 37 -0.073 -2.506 -3.172 1.00 42.21 H new ATOM 0 HB2 CYS A 37 1.975 -3.197 -4.164 1.00 1.32 H new ATOM 0 HB3 CYS A 37 2.202 -3.346 -2.432 1.00 1.32 H new ATOM 564 N PHE A 38 -0.835 -3.710 -5.277 1.00 65.31 N ATOM 565 CA PHE A 38 -1.568 -4.340 -6.368 1.00 54.01 C ATOM 566 C PHE A 38 -1.290 -3.632 -7.691 1.00 54.01 C ATOM 567 O PHE A 38 -0.954 -2.448 -7.716 1.00 12.43 O ATOM 568 CB PHE A 38 -3.071 -4.326 -6.076 1.00 1.03 C ATOM 569 CG PHE A 38 -3.552 -5.555 -5.358 1.00 12.51 C ATOM 570 CD1 PHE A 38 -3.340 -6.814 -5.894 1.00 52.13 C ATOM 571 CD2 PHE A 38 -4.219 -5.449 -4.147 1.00 70.35 C ATOM 572 CE1 PHE A 38 -3.782 -7.947 -5.237 1.00 32.20 C ATOM 573 CE2 PHE A 38 -4.663 -6.579 -3.485 1.00 42.14 C ATOM 574 CZ PHE A 38 -4.445 -7.829 -4.031 1.00 42.24 C ATOM 0 H PHE A 38 -0.513 -2.763 -5.477 1.00 65.31 H new ATOM 0 HA PHE A 38 -1.230 -5.373 -6.450 1.00 54.01 H new ATOM 0 HB2 PHE A 38 -3.309 -3.448 -5.476 1.00 1.03 H new ATOM 0 HB3 PHE A 38 -3.615 -4.227 -7.015 1.00 1.03 H new ATOM 0 HD1 PHE A 38 -2.823 -6.912 -6.837 1.00 52.13 H new ATOM 0 HD2 PHE A 38 -4.394 -4.474 -3.716 1.00 70.35 H new ATOM 0 HE1 PHE A 38 -3.609 -8.923 -5.666 1.00 32.20 H new ATOM 0 HE2 PHE A 38 -5.180 -6.484 -2.542 1.00 42.14 H new ATOM 0 HZ PHE A 38 -4.792 -8.712 -3.516 1.00 42.24 H new ATOM 584 N TYR A 39 -1.433 -4.366 -8.789 1.00 31.24 N ATOM 585 CA TYR A 39 -1.195 -3.810 -10.115 1.00 62.44 C ATOM 586 C TYR A 39 -2.111 -2.619 -10.381 1.00 23.22 C ATOM 587 O TYR A 39 -3.312 -2.674 -10.114 1.00 62.13 O ATOM 588 CB TYR A 39 -1.410 -4.881 -11.186 1.00 22.20 C ATOM 589 CG TYR A 39 -2.828 -5.404 -11.245 1.00 1.43 C ATOM 590 CD1 TYR A 39 -3.246 -6.430 -10.407 1.00 51.20 C ATOM 591 CD2 TYR A 39 -3.750 -4.869 -12.136 1.00 41.54 C ATOM 592 CE1 TYR A 39 -4.540 -6.911 -10.457 1.00 53.52 C ATOM 593 CE2 TYR A 39 -5.047 -5.342 -12.193 1.00 24.05 C ATOM 594 CZ TYR A 39 -5.437 -6.363 -11.351 1.00 42.14 C ATOM 595 OH TYR A 39 -6.727 -6.838 -11.403 1.00 72.05 O ATOM 0 H TYR A 39 -1.712 -5.347 -8.787 1.00 31.24 H new ATOM 0 HA TYR A 39 -0.162 -3.466 -10.155 1.00 62.44 H new ATOM 0 HB2 TYR A 39 -1.143 -4.468 -12.159 1.00 22.20 H new ATOM 0 HB3 TYR A 39 -0.732 -5.713 -10.996 1.00 22.20 H new ATOM 0 HD1 TYR A 39 -2.547 -6.859 -9.704 1.00 51.20 H new ATOM 0 HD2 TYR A 39 -3.448 -4.069 -12.796 1.00 41.54 H new ATOM 0 HE1 TYR A 39 -4.848 -7.711 -9.800 1.00 53.52 H new ATOM 0 HE2 TYR A 39 -5.751 -4.915 -12.892 1.00 24.05 H new ATOM 0 HH TYR A 39 -7.230 -6.345 -12.084 1.00 72.05 H new ATOM 605 N ASP A 40 -1.536 -1.545 -10.907 1.00 44.31 N ATOM 606 CA ASP A 40 -2.299 -0.340 -11.211 1.00 41.23 C ATOM 607 C ASP A 40 -2.799 -0.362 -12.651 1.00 52.13 C ATOM 608 O ASP A 40 -2.581 -1.330 -13.380 1.00 13.15 O ATOM 609 CB ASP A 40 -1.442 0.906 -10.975 1.00 32.01 C ATOM 610 CG ASP A 40 -2.218 2.025 -10.308 1.00 60.45 C ATOM 611 OD1 ASP A 40 -2.987 1.735 -9.368 1.00 22.40 O ATOM 612 OD2 ASP A 40 -2.055 3.190 -10.727 1.00 15.13 O ATOM 0 H ASP A 40 -0.543 -1.483 -11.132 1.00 44.31 H new ATOM 0 HA ASP A 40 -3.162 -0.310 -10.546 1.00 41.23 H new ATOM 0 HB2 ASP A 40 -0.585 0.642 -10.355 1.00 32.01 H new ATOM 0 HB3 ASP A 40 -1.049 1.259 -11.928 1.00 32.01 H new ATOM 617 N GLU A 41 -3.473 0.711 -13.056 1.00 31.51 N ATOM 618 CA GLU A 41 -4.006 0.812 -14.409 1.00 73.00 C ATOM 619 C GLU A 41 -2.878 0.928 -15.431 1.00 33.35 C ATOM 620 O GLU A 41 -3.074 0.676 -16.620 1.00 34.34 O ATOM 621 CB GLU A 41 -4.939 2.020 -14.524 1.00 20.42 C ATOM 622 CG GLU A 41 -4.241 3.351 -14.309 1.00 4.52 C ATOM 623 CD GLU A 41 -5.199 4.454 -13.902 1.00 25.33 C ATOM 624 OE1 GLU A 41 -6.387 4.378 -14.279 1.00 44.20 O ATOM 625 OE2 GLU A 41 -4.760 5.394 -13.206 1.00 63.21 O ATOM 0 H GLU A 41 -3.662 1.521 -12.466 1.00 31.51 H new ATOM 0 HA GLU A 41 -4.571 -0.096 -14.618 1.00 73.00 H new ATOM 0 HB2 GLU A 41 -5.402 2.018 -15.511 1.00 20.42 H new ATOM 0 HB3 GLU A 41 -5.742 1.919 -13.794 1.00 20.42 H new ATOM 0 HG2 GLU A 41 -3.477 3.236 -13.540 1.00 4.52 H new ATOM 0 HG3 GLU A 41 -3.728 3.640 -15.226 1.00 4.52 H new ATOM 632 N LYS A 42 -1.698 1.311 -14.959 1.00 41.42 N ATOM 633 CA LYS A 42 -0.538 1.460 -15.829 1.00 44.44 C ATOM 634 C LYS A 42 0.391 0.256 -15.709 1.00 51.34 C ATOM 635 O LYS A 42 1.588 0.353 -15.979 1.00 10.43 O ATOM 636 CB LYS A 42 0.225 2.741 -15.482 1.00 40.33 C ATOM 637 CG LYS A 42 -0.541 4.012 -15.805 1.00 61.02 C ATOM 638 CD LYS A 42 -0.476 4.341 -17.288 1.00 32.51 C ATOM 639 CE LYS A 42 -1.145 5.671 -17.594 1.00 41.21 C ATOM 640 NZ LYS A 42 -0.307 6.825 -17.163 1.00 74.43 N ATOM 0 H LYS A 42 -1.519 1.524 -13.978 1.00 41.42 H new ATOM 0 HA LYS A 42 -0.893 1.522 -16.858 1.00 44.44 H new ATOM 0 HB2 LYS A 42 0.467 2.733 -14.419 1.00 40.33 H new ATOM 0 HB3 LYS A 42 1.170 2.749 -16.024 1.00 40.33 H new ATOM 0 HG2 LYS A 42 -1.582 3.898 -15.502 1.00 61.02 H new ATOM 0 HG3 LYS A 42 -0.131 4.841 -15.229 1.00 61.02 H new ATOM 0 HD2 LYS A 42 0.565 4.374 -17.609 1.00 32.51 H new ATOM 0 HD3 LYS A 42 -0.961 3.549 -17.859 1.00 32.51 H new ATOM 0 HE2 LYS A 42 -1.339 5.742 -18.664 1.00 41.21 H new ATOM 0 HE3 LYS A 42 -2.111 5.716 -17.091 1.00 41.21 H new ATOM 0 HZ1 LYS A 42 -0.757 7.713 -17.464 1.00 74.43 H new ATOM 0 HZ2 LYS A 42 -0.213 6.818 -16.127 1.00 74.43 H new ATOM 0 HZ3 LYS A 42 0.636 6.751 -17.596 1.00 74.43 H new ATOM 654 N ARG A 43 -0.170 -0.879 -15.306 1.00 64.31 N ATOM 655 CA ARG A 43 0.608 -2.103 -15.152 1.00 12.20 C ATOM 656 C ARG A 43 1.762 -1.894 -14.176 1.00 12.12 C ATOM 657 O ARG A 43 2.761 -2.610 -14.220 1.00 45.42 O ATOM 658 CB ARG A 43 1.148 -2.563 -16.507 1.00 71.41 C ATOM 659 CG ARG A 43 0.094 -3.198 -17.399 1.00 74.20 C ATOM 660 CD ARG A 43 -0.617 -2.156 -18.249 1.00 34.20 C ATOM 661 NE ARG A 43 0.268 -1.571 -19.252 1.00 63.11 N ATOM 662 CZ ARG A 43 0.583 -2.172 -20.395 1.00 53.32 C ATOM 663 NH1 ARG A 43 0.085 -3.368 -20.677 1.00 45.30 N ATOM 664 NH2 ARG A 43 1.395 -1.576 -21.257 1.00 54.43 N ATOM 0 H ARG A 43 -1.160 -0.977 -15.080 1.00 64.31 H new ATOM 0 HA ARG A 43 -0.049 -2.874 -14.750 1.00 12.20 H new ATOM 0 HB2 ARG A 43 1.583 -1.708 -17.025 1.00 71.41 H new ATOM 0 HB3 ARG A 43 1.953 -3.279 -16.344 1.00 71.41 H new ATOM 0 HG2 ARG A 43 0.562 -3.939 -18.046 1.00 74.20 H new ATOM 0 HG3 ARG A 43 -0.635 -3.726 -16.784 1.00 74.20 H new ATOM 0 HD2 ARG A 43 -1.473 -2.615 -18.744 1.00 34.20 H new ATOM 0 HD3 ARG A 43 -1.006 -1.367 -17.605 1.00 34.20 H new ATOM 0 HE ARG A 43 0.666 -0.651 -19.065 1.00 63.11 H new ATOM 0 HH11 ARG A 43 -0.541 -3.828 -20.016 1.00 45.30 H new ATOM 0 HH12 ARG A 43 0.328 -3.828 -21.555 1.00 45.30 H new ATOM 0 HH21 ARG A 43 1.779 -0.655 -21.043 1.00 54.43 H new ATOM 0 HH22 ARG A 43 1.636 -2.038 -22.134 1.00 54.43 H new ATOM 678 N ASN A 44 1.617 -0.907 -13.297 1.00 33.32 N ATOM 679 CA ASN A 44 2.647 -0.603 -12.311 1.00 71.33 C ATOM 680 C ASN A 44 2.255 -1.129 -10.934 1.00 3.41 C ATOM 681 O ASN A 44 1.165 -0.845 -10.436 1.00 53.13 O ATOM 682 CB ASN A 44 2.889 0.906 -12.245 1.00 21.43 C ATOM 683 CG ASN A 44 3.631 1.427 -13.459 1.00 3.21 C ATOM 684 OD1 ASN A 44 3.900 0.684 -14.403 1.00 52.23 O ATOM 685 ND2 ASN A 44 3.968 2.712 -13.440 1.00 1.01 N ATOM 0 H ASN A 44 0.796 -0.304 -13.248 1.00 33.32 H new ATOM 0 HA ASN A 44 3.568 -1.098 -12.619 1.00 71.33 H new ATOM 0 HB2 ASN A 44 1.932 1.421 -12.159 1.00 21.43 H new ATOM 0 HB3 ASN A 44 3.459 1.141 -11.346 1.00 21.43 H new ATOM 0 HD21 ASN A 44 4.470 3.119 -14.229 1.00 1.01 H new ATOM 0 HD22 ASN A 44 3.725 3.291 -12.636 1.00 1.01 H new ATOM 692 N LEU A 45 3.150 -1.896 -10.322 1.00 62.12 N ATOM 693 CA LEU A 45 2.899 -2.462 -9.002 1.00 52.30 C ATOM 694 C LEU A 45 3.333 -1.495 -7.904 1.00 64.45 C ATOM 695 O LEU A 45 4.515 -1.172 -7.782 1.00 15.54 O ATOM 696 CB LEU A 45 3.636 -3.793 -8.846 1.00 0.42 C ATOM 697 CG LEU A 45 3.519 -4.766 -10.020 1.00 2.23 C ATOM 698 CD1 LEU A 45 4.622 -5.811 -9.959 1.00 23.32 C ATOM 699 CD2 LEU A 45 2.151 -5.432 -10.027 1.00 14.34 C ATOM 0 H LEU A 45 4.057 -2.140 -10.719 1.00 62.12 H new ATOM 0 HA LEU A 45 1.827 -2.635 -8.906 1.00 52.30 H new ATOM 0 HB2 LEU A 45 4.692 -3.583 -8.678 1.00 0.42 H new ATOM 0 HB3 LEU A 45 3.263 -4.289 -7.950 1.00 0.42 H new ATOM 0 HG LEU A 45 3.631 -4.202 -10.946 1.00 2.23 H new ATOM 0 HD11 LEU A 45 4.523 -6.495 -10.802 1.00 23.32 H new ATOM 0 HD12 LEU A 45 5.593 -5.318 -10.004 1.00 23.32 H new ATOM 0 HD13 LEU A 45 4.542 -6.371 -9.027 1.00 23.32 H new ATOM 0 HD21 LEU A 45 2.086 -6.121 -10.869 1.00 14.34 H new ATOM 0 HD22 LEU A 45 2.009 -5.982 -9.097 1.00 14.34 H new ATOM 0 HD23 LEU A 45 1.376 -4.671 -10.120 1.00 14.34 H new ATOM 711 N GLN A 46 2.371 -1.041 -7.108 1.00 23.31 N ATOM 712 CA GLN A 46 2.655 -0.113 -6.019 1.00 63.32 C ATOM 713 C GLN A 46 1.918 -0.523 -4.749 1.00 33.21 C ATOM 714 O GLN A 46 0.964 -1.300 -4.795 1.00 0.22 O ATOM 715 CB GLN A 46 2.259 1.309 -6.417 1.00 2.21 C ATOM 716 CG GLN A 46 2.792 1.731 -7.777 1.00 73.34 C ATOM 717 CD GLN A 46 4.306 1.733 -7.837 1.00 61.32 C ATOM 718 OE1 GLN A 46 4.979 1.518 -6.828 1.00 20.42 O ATOM 719 NE2 GLN A 46 4.853 1.976 -9.022 1.00 74.22 N ATOM 0 H GLN A 46 1.388 -1.300 -7.196 1.00 23.31 H new ATOM 0 HA GLN A 46 3.726 -0.142 -5.820 1.00 63.32 H new ATOM 0 HB2 GLN A 46 1.172 1.386 -6.422 1.00 2.21 H new ATOM 0 HB3 GLN A 46 2.625 2.004 -5.661 1.00 2.21 H new ATOM 0 HG2 GLN A 46 2.403 1.057 -8.540 1.00 73.34 H new ATOM 0 HG3 GLN A 46 2.422 2.728 -8.014 1.00 73.34 H new ATOM 0 HE21 GLN A 46 4.258 2.149 -9.832 1.00 74.22 H new ATOM 0 HE22 GLN A 46 5.868 1.990 -9.122 1.00 74.22 H new ATOM 728 N CYS A 47 2.366 0.004 -3.614 1.00 3.20 N ATOM 729 CA CYS A 47 1.751 -0.306 -2.330 1.00 0.25 C ATOM 730 C CYS A 47 0.685 0.727 -1.974 1.00 53.04 C ATOM 731 O CYS A 47 0.998 1.881 -1.684 1.00 55.30 O ATOM 732 CB CYS A 47 2.813 -0.359 -1.230 1.00 52.41 C ATOM 733 SG CYS A 47 2.247 -1.142 0.314 1.00 40.15 S ATOM 0 H CYS A 47 3.154 0.649 -3.558 1.00 3.20 H new ATOM 0 HA CYS A 47 1.274 -1.283 -2.411 1.00 0.25 H new ATOM 0 HB2 CYS A 47 3.681 -0.903 -1.604 1.00 52.41 H new ATOM 0 HB3 CYS A 47 3.144 0.656 -1.010 1.00 52.41 H new ATOM 738 N ILE A 48 -0.574 0.302 -1.999 1.00 34.11 N ATOM 739 CA ILE A 48 -1.686 1.189 -1.678 1.00 44.24 C ATOM 740 C ILE A 48 -2.123 1.020 -0.227 1.00 62.53 C ATOM 741 O ILE A 48 -2.072 -0.081 0.323 1.00 0.15 O ATOM 742 CB ILE A 48 -2.893 0.935 -2.600 1.00 24.44 C ATOM 743 CG1 ILE A 48 -2.476 1.050 -4.067 1.00 21.33 C ATOM 744 CG2 ILE A 48 -4.015 1.912 -2.284 1.00 70.31 C ATOM 745 CD1 ILE A 48 -2.134 -0.279 -4.704 1.00 71.42 C ATOM 0 H ILE A 48 -0.849 -0.651 -2.238 1.00 34.11 H new ATOM 0 HA ILE A 48 -1.331 2.208 -1.831 1.00 44.24 H new ATOM 0 HB ILE A 48 -3.258 -0.077 -2.425 1.00 24.44 H new ATOM 0 HG12 ILE A 48 -3.284 1.517 -4.630 1.00 21.33 H new ATOM 0 HG13 ILE A 48 -1.613 1.712 -4.140 1.00 21.33 H new ATOM 0 HG21 ILE A 48 -4.861 1.720 -2.944 1.00 70.31 H new ATOM 0 HG22 ILE A 48 -4.327 1.785 -1.247 1.00 70.31 H new ATOM 0 HG23 ILE A 48 -3.662 2.932 -2.434 1.00 70.31 H new ATOM 0 HD11 ILE A 48 -1.847 -0.121 -5.744 1.00 71.42 H new ATOM 0 HD12 ILE A 48 -1.305 -0.738 -4.165 1.00 71.42 H new ATOM 0 HD13 ILE A 48 -3.002 -0.936 -4.663 1.00 71.42 H new ATOM 757 N CYS A 49 -2.553 2.116 0.388 1.00 42.05 N ATOM 758 CA CYS A 49 -3.001 2.090 1.775 1.00 73.22 C ATOM 759 C CYS A 49 -4.466 2.505 1.881 1.00 3.41 C ATOM 760 O CYS A 49 -4.875 3.524 1.323 1.00 41.52 O ATOM 761 CB CYS A 49 -2.133 3.015 2.630 1.00 55.23 C ATOM 762 SG CYS A 49 -0.347 2.869 2.306 1.00 74.54 S ATOM 0 H CYS A 49 -2.601 3.035 -0.053 1.00 42.05 H new ATOM 0 HA CYS A 49 -2.904 1.069 2.144 1.00 73.22 H new ATOM 0 HB2 CYS A 49 -2.440 4.046 2.456 1.00 55.23 H new ATOM 0 HB3 CYS A 49 -2.319 2.800 3.682 1.00 55.23 H new ATOM 767 N ASP A 50 -5.249 1.711 2.601 1.00 14.15 N ATOM 768 CA ASP A 50 -6.668 1.996 2.782 1.00 15.51 C ATOM 769 C ASP A 50 -6.973 2.333 4.239 1.00 53.25 C ATOM 770 O ASP A 50 -6.793 1.502 5.130 1.00 72.13 O ATOM 771 CB ASP A 50 -7.511 0.802 2.335 1.00 74.33 C ATOM 772 CG ASP A 50 -6.914 0.086 1.140 1.00 44.45 C ATOM 773 OD1 ASP A 50 -5.992 -0.731 1.339 1.00 73.41 O ATOM 774 OD2 ASP A 50 -7.367 0.345 0.005 1.00 74.54 O ATOM 0 H ASP A 50 -4.926 0.864 3.069 1.00 14.15 H new ATOM 0 HA ASP A 50 -6.921 2.860 2.167 1.00 15.51 H new ATOM 0 HB2 ASP A 50 -7.609 0.100 3.163 1.00 74.33 H new ATOM 0 HB3 ASP A 50 -8.516 1.143 2.085 1.00 74.33 H new ATOM 779 N TYR A 51 -7.433 3.557 4.473 1.00 33.34 N ATOM 780 CA TYR A 51 -7.758 4.005 5.823 1.00 55.34 C ATOM 781 C TYR A 51 -9.270 4.096 6.016 1.00 21.11 C ATOM 782 O TYR A 51 -9.960 4.807 5.285 1.00 44.12 O ATOM 783 CB TYR A 51 -7.115 5.364 6.100 1.00 54.30 C ATOM 784 CG TYR A 51 -7.363 5.877 7.501 1.00 34.45 C ATOM 785 CD1 TYR A 51 -7.275 5.028 8.598 1.00 55.33 C ATOM 786 CD2 TYR A 51 -7.683 7.209 7.728 1.00 15.24 C ATOM 787 CE1 TYR A 51 -7.501 5.492 9.880 1.00 52.21 C ATOM 788 CE2 TYR A 51 -7.910 7.682 9.006 1.00 14.33 C ATOM 789 CZ TYR A 51 -7.819 6.819 10.078 1.00 3.31 C ATOM 790 OH TYR A 51 -8.044 7.286 11.354 1.00 61.41 O ATOM 0 H TYR A 51 -7.589 4.256 3.747 1.00 33.34 H new ATOM 0 HA TYR A 51 -7.362 3.273 6.527 1.00 55.34 H new ATOM 0 HB2 TYR A 51 -6.040 5.288 5.935 1.00 54.30 H new ATOM 0 HB3 TYR A 51 -7.498 6.090 5.383 1.00 54.30 H new ATOM 0 HD1 TYR A 51 -7.026 3.988 8.446 1.00 55.33 H new ATOM 0 HD2 TYR A 51 -7.756 7.887 6.891 1.00 15.24 H new ATOM 0 HE1 TYR A 51 -7.429 4.819 10.722 1.00 52.21 H new ATOM 0 HE2 TYR A 51 -8.157 8.721 9.165 1.00 14.33 H new ATOM 0 HH TYR A 51 -8.255 8.242 11.320 1.00 61.41 H new ATOM 800 N CYS A 52 -9.777 3.370 7.007 1.00 50.31 N ATOM 801 CA CYS A 52 -11.205 3.368 7.299 1.00 12.02 C ATOM 802 C CYS A 52 -11.511 4.226 8.523 1.00 35.32 C ATOM 803 O CYS A 52 -10.901 4.059 9.578 1.00 52.12 O ATOM 804 CB CYS A 52 -11.697 1.937 7.529 1.00 32.23 C ATOM 805 SG CYS A 52 -12.276 1.098 6.020 1.00 40.12 S ATOM 0 H CYS A 52 -9.220 2.776 7.621 1.00 50.31 H new ATOM 0 HA CYS A 52 -11.727 3.791 6.441 1.00 12.02 H new ATOM 0 HB2 CYS A 52 -10.889 1.353 7.969 1.00 32.23 H new ATOM 0 HB3 CYS A 52 -12.509 1.956 8.256 1.00 32.23 H new ATOM 810 N GLU A 53 -12.462 5.143 8.373 1.00 12.14 N ATOM 811 CA GLU A 53 -12.850 6.027 9.466 1.00 64.41 C ATOM 812 C GLU A 53 -14.167 5.577 10.090 1.00 72.13 C ATOM 813 O GLU A 53 -15.240 5.787 9.523 1.00 43.45 O ATOM 814 CB GLU A 53 -12.975 7.467 8.966 1.00 12.22 C ATOM 815 CG GLU A 53 -12.979 8.501 10.080 1.00 31.33 C ATOM 816 CD GLU A 53 -12.708 9.904 9.575 1.00 3.41 C ATOM 817 OE1 GLU A 53 -13.551 10.436 8.823 1.00 5.51 O ATOM 818 OE2 GLU A 53 -11.654 10.471 9.932 1.00 21.43 O ATOM 0 H GLU A 53 -12.978 5.293 7.506 1.00 12.14 H new ATOM 0 HA GLU A 53 -12.073 5.981 10.229 1.00 64.41 H new ATOM 0 HB2 GLU A 53 -12.149 7.680 8.287 1.00 12.22 H new ATOM 0 HB3 GLU A 53 -13.895 7.564 8.389 1.00 12.22 H new ATOM 0 HG2 GLU A 53 -13.945 8.481 10.585 1.00 31.33 H new ATOM 0 HG3 GLU A 53 -12.226 8.234 10.821 1.00 31.33 H new ATOM 825 N TYR A 54 -14.079 4.955 11.260 1.00 20.43 N ATOM 826 CA TYR A 54 -15.263 4.471 11.961 1.00 44.32 C ATOM 827 C TYR A 54 -16.095 5.635 12.491 1.00 12.22 C ATOM 828 O TYR A 54 -16.020 5.977 13.670 1.00 23.14 O ATOM 829 CB TYR A 54 -14.858 3.551 13.115 1.00 75.04 C ATOM 830 CG TYR A 54 -14.050 2.351 12.676 1.00 2.23 C ATOM 831 CD1 TYR A 54 -14.646 1.297 11.994 1.00 41.30 C ATOM 832 CD2 TYR A 54 -12.688 2.272 12.944 1.00 74.43 C ATOM 833 CE1 TYR A 54 -13.911 0.199 11.593 1.00 20.23 C ATOM 834 CE2 TYR A 54 -11.945 1.177 12.545 1.00 12.54 C ATOM 835 CZ TYR A 54 -12.561 0.144 11.871 1.00 65.44 C ATOM 836 OH TYR A 54 -11.825 -0.948 11.472 1.00 64.42 O ATOM 0 H TYR A 54 -13.199 4.774 11.744 1.00 20.43 H new ATOM 0 HA TYR A 54 -15.869 3.907 11.252 1.00 44.32 H new ATOM 0 HB2 TYR A 54 -14.279 4.124 13.839 1.00 75.04 H new ATOM 0 HB3 TYR A 54 -15.757 3.206 13.627 1.00 75.04 H new ATOM 0 HD1 TYR A 54 -15.703 1.337 11.774 1.00 41.30 H new ATOM 0 HD2 TYR A 54 -12.203 3.079 13.472 1.00 74.43 H new ATOM 0 HE1 TYR A 54 -14.390 -0.612 11.065 1.00 20.23 H new ATOM 0 HE2 TYR A 54 -10.888 1.131 12.760 1.00 12.54 H new ATOM 0 HH TYR A 54 -10.891 -0.830 11.744 1.00 64.42 H new TER 846 TYR A 54