USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 344 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 9 ASN : amide:sc= 0.784 K(o=1.7,f=-1.9!) USER MOD Set 1.2: A 11 ASN : amide:sc= 0.9 K(o=1.7,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.445 X(o=-0.45,f=-0.45) USER MOD Single : A 7 SER OG : rot 9:sc= 1.15 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 72:sc= 0.13 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 1.24 (180deg=1.19) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0167 USER MOD Single : A 33 SER OG : rot 97:sc= 1.2 USER MOD Single : A 34 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0029) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 51:sc= -0.172 USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 -4.320 -4.966 0.461 1.00 10.00 N ATOM 14 CA ILE A 2 -3.752 -5.266 -0.855 1.00 10.00 C ATOM 15 C ILE A 2 -4.085 -6.697 -1.303 1.00 10.00 C ATOM 16 O ILE A 2 -4.352 -7.592 -0.494 1.00 10.00 O ATOM 17 CB ILE A 2 -2.221 -5.020 -0.882 1.00 10.00 C ATOM 18 CG1 ILE A 2 -1.491 -5.665 0.320 1.00 10.00 C ATOM 19 CG2 ILE A 2 -1.940 -3.512 -0.986 1.00 10.00 C ATOM 20 CD1 ILE A 2 0.031 -5.736 0.157 1.00 10.00 C ATOM 0 HA ILE A 2 -4.213 -4.581 -1.566 1.00 10.00 H new ATOM 0 HB ILE A 2 -1.816 -5.513 -1.766 1.00 10.00 H new ATOM 0 HG12 ILE A 2 -1.724 -5.098 1.221 1.00 10.00 H new ATOM 0 HG13 ILE A 2 -1.878 -6.673 0.469 1.00 10.00 H new ATOM 0 HG21 ILE A 2 -0.863 -3.343 -1.005 1.00 10.00 H new ATOM 0 HG22 ILE A 2 -2.385 -3.121 -1.901 1.00 10.00 H new ATOM 0 HG23 ILE A 2 -2.373 -3.001 -0.126 1.00 10.00 H new ATOM 0 HD11 ILE A 2 0.470 -6.200 1.040 1.00 10.00 H new ATOM 0 HD12 ILE A 2 0.275 -6.329 -0.724 1.00 10.00 H new ATOM 0 HD13 ILE A 2 0.432 -4.729 0.039 1.00 10.00 H new ATOM 32 N LYS A 3 -3.983 -6.904 -2.612 1.00 10.00 N ATOM 33 CA LYS A 3 -4.006 -8.172 -3.321 1.00 10.00 C ATOM 34 C LYS A 3 -2.713 -8.237 -4.136 1.00 10.00 C ATOM 35 O LYS A 3 -2.041 -7.219 -4.341 1.00 10.00 O ATOM 36 CB LYS A 3 -5.243 -8.229 -4.242 1.00 10.00 C ATOM 37 CG LYS A 3 -6.565 -8.330 -3.463 1.00 10.00 C ATOM 38 CD LYS A 3 -7.773 -8.303 -4.410 1.00 10.00 C ATOM 39 CE LYS A 3 -9.064 -8.556 -3.617 1.00 10.00 C ATOM 40 NZ LYS A 3 -10.274 -8.459 -4.467 1.00 10.00 N ATOM 0 H LYS A 3 -3.873 -6.120 -3.255 1.00 10.00 H new ATOM 0 HA LYS A 3 -4.069 -9.018 -2.637 1.00 10.00 H new ATOM 0 HB2 LYS A 3 -5.264 -7.338 -4.869 1.00 10.00 H new ATOM 0 HB3 LYS A 3 -5.154 -9.086 -4.909 1.00 10.00 H new ATOM 0 HG2 LYS A 3 -6.577 -9.251 -2.881 1.00 10.00 H new ATOM 0 HG3 LYS A 3 -6.637 -7.504 -2.755 1.00 10.00 H new ATOM 0 HD2 LYS A 3 -7.829 -7.339 -4.915 1.00 10.00 H new ATOM 0 HD3 LYS A 3 -7.657 -9.062 -5.184 1.00 10.00 H new ATOM 0 HE2 LYS A 3 -9.020 -9.546 -3.162 1.00 10.00 H new ATOM 0 HE3 LYS A 3 -9.135 -7.834 -2.803 1.00 10.00 H new ATOM 0 HZ1 LYS A 3 -11.120 -8.637 -3.889 1.00 10.00 H new ATOM 0 HZ2 LYS A 3 -10.332 -7.507 -4.881 1.00 10.00 H new ATOM 0 HZ3 LYS A 3 -10.221 -9.165 -5.229 1.00 10.00 H new ATOM 54 N LEU A 4 -2.373 -9.427 -4.623 1.00 10.00 N ATOM 55 CA LEU A 4 -1.236 -9.659 -5.506 1.00 10.00 C ATOM 56 C LEU A 4 -1.817 -10.239 -6.786 1.00 10.00 C ATOM 57 O LEU A 4 -2.724 -11.074 -6.723 1.00 10.00 O ATOM 58 CB LEU A 4 -0.229 -10.635 -4.869 1.00 10.00 C ATOM 59 CG LEU A 4 0.404 -10.154 -3.549 1.00 10.00 C ATOM 60 CD1 LEU A 4 1.368 -11.221 -3.019 1.00 10.00 C ATOM 61 CD2 LEU A 4 1.159 -8.831 -3.709 1.00 10.00 C ATOM 0 H LEU A 4 -2.894 -10.277 -4.409 1.00 10.00 H new ATOM 0 HA LEU A 4 -0.688 -8.736 -5.697 1.00 10.00 H new ATOM 0 HB2 LEU A 4 -0.733 -11.585 -4.687 1.00 10.00 H new ATOM 0 HB3 LEU A 4 0.568 -10.829 -5.586 1.00 10.00 H new ATOM 0 HG LEU A 4 -0.411 -9.988 -2.844 1.00 10.00 H new ATOM 0 HD11 LEU A 4 1.814 -10.877 -2.086 1.00 10.00 H new ATOM 0 HD12 LEU A 4 0.823 -12.148 -2.841 1.00 10.00 H new ATOM 0 HD13 LEU A 4 2.154 -11.398 -3.753 1.00 10.00 H new ATOM 0 HD21 LEU A 4 1.585 -8.537 -2.750 1.00 10.00 H new ATOM 0 HD22 LEU A 4 1.959 -8.955 -4.439 1.00 10.00 H new ATOM 0 HD23 LEU A 4 0.471 -8.058 -4.052 1.00 10.00 H new ATOM 73 N VAL A 5 -1.329 -9.783 -7.939 1.00 10.00 N ATOM 74 CA VAL A 5 -1.958 -10.060 -9.226 1.00 10.00 C ATOM 75 C VAL A 5 -0.856 -10.267 -10.264 1.00 10.00 C ATOM 76 O VAL A 5 0.219 -9.675 -10.147 1.00 10.00 O ATOM 77 CB VAL A 5 -2.899 -8.894 -9.629 1.00 10.00 C ATOM 78 CG1 VAL A 5 -3.855 -9.347 -10.741 1.00 10.00 C ATOM 79 CG2 VAL A 5 -3.768 -8.340 -8.482 1.00 10.00 C ATOM 0 H VAL A 5 -0.487 -9.212 -8.005 1.00 10.00 H new ATOM 0 HA VAL A 5 -2.568 -10.961 -9.162 1.00 10.00 H new ATOM 0 HB VAL A 5 -2.228 -8.098 -9.952 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -4.511 -8.521 -11.016 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -3.278 -9.658 -11.612 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -4.456 -10.184 -10.386 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -4.392 -7.529 -8.857 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -4.403 -9.135 -8.090 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -3.124 -7.964 -7.687 1.00 10.00 H new ATOM 89 N GLN A 6 -1.126 -11.084 -11.284 1.00 10.00 N ATOM 90 CA GLN A 6 -0.269 -11.264 -12.444 1.00 10.00 C ATOM 91 C GLN A 6 -1.130 -11.689 -13.631 1.00 10.00 C ATOM 92 O GLN A 6 -2.011 -12.539 -13.472 1.00 10.00 O ATOM 93 CB GLN A 6 0.856 -12.281 -12.160 1.00 10.00 C ATOM 94 CG GLN A 6 0.445 -13.652 -11.587 1.00 10.00 C ATOM 95 CD GLN A 6 0.073 -13.608 -10.101 1.00 10.00 C ATOM 96 OE1 GLN A 6 -1.089 -13.741 -9.726 1.00 10.00 O ATOM 97 NE2 GLN A 6 1.044 -13.416 -9.219 1.00 10.00 N ATOM 0 H GLN A 6 -1.972 -11.652 -11.321 1.00 10.00 H new ATOM 0 HA GLN A 6 0.223 -10.321 -12.681 1.00 10.00 H new ATOM 0 HB2 GLN A 6 1.397 -12.453 -13.090 1.00 10.00 H new ATOM 0 HB3 GLN A 6 1.558 -11.822 -11.464 1.00 10.00 H new ATOM 0 HG2 GLN A 6 -0.404 -14.034 -12.154 1.00 10.00 H new ATOM 0 HG3 GLN A 6 1.265 -14.356 -11.727 1.00 10.00 H new ATOM 0 HE21 GLN A 6 2.007 -13.306 -9.537 1.00 10.00 H new ATOM 0 HE22 GLN A 6 0.828 -13.378 -8.223 1.00 10.00 H new ATOM 106 N SER A 7 -0.903 -11.098 -14.803 1.00 10.00 N ATOM 107 CA SER A 7 -1.527 -11.427 -16.087 1.00 10.00 C ATOM 108 C SER A 7 -0.764 -10.679 -17.189 1.00 10.00 C ATOM 109 O SER A 7 -0.186 -9.625 -16.916 1.00 10.00 O ATOM 110 CB SER A 7 -3.000 -10.980 -16.117 1.00 10.00 C ATOM 111 OG SER A 7 -3.806 -11.808 -15.309 1.00 10.00 O ATOM 0 H SER A 7 -0.238 -10.329 -14.888 1.00 10.00 H new ATOM 0 HA SER A 7 -1.491 -12.506 -16.237 1.00 10.00 H new ATOM 0 HB2 SER A 7 -3.076 -9.949 -15.773 1.00 10.00 H new ATOM 0 HB3 SER A 7 -3.367 -11.002 -17.143 1.00 10.00 H new ATOM 0 HG SER A 7 -3.236 -12.404 -14.780 1.00 10.00 H new ATOM 117 N PRO A 8 -0.772 -11.154 -18.449 1.00 10.00 N ATOM 118 CA PRO A 8 -0.067 -10.477 -19.536 1.00 10.00 C ATOM 119 C PRO A 8 -0.694 -9.123 -19.898 1.00 10.00 C ATOM 120 O PRO A 8 0.004 -8.261 -20.433 1.00 10.00 O ATOM 121 CB PRO A 8 -0.091 -11.461 -20.711 1.00 10.00 C ATOM 122 CG PRO A 8 -1.330 -12.315 -20.447 1.00 10.00 C ATOM 123 CD PRO A 8 -1.379 -12.391 -18.922 1.00 10.00 C ATOM 0 HA PRO A 8 0.953 -10.226 -19.245 1.00 10.00 H new ATOM 0 HB2 PRO A 8 -0.160 -10.941 -21.667 1.00 10.00 H new ATOM 0 HB3 PRO A 8 0.814 -12.068 -20.743 1.00 10.00 H new ATOM 0 HG2 PRO A 8 -2.230 -11.857 -20.857 1.00 10.00 H new ATOM 0 HG3 PRO A 8 -1.242 -13.304 -20.897 1.00 10.00 H new ATOM 0 HD2 PRO A 8 -2.405 -12.485 -18.567 1.00 10.00 H new ATOM 0 HD3 PRO A 8 -0.834 -13.261 -18.555 1.00 10.00 H new ATOM 131 N ASN A 9 -1.986 -8.912 -19.604 1.00 10.00 N ATOM 132 CA ASN A 9 -2.674 -7.660 -19.928 1.00 10.00 C ATOM 133 C ASN A 9 -2.210 -6.494 -19.046 1.00 10.00 C ATOM 134 O ASN A 9 -2.223 -5.351 -19.500 1.00 10.00 O ATOM 135 CB ASN A 9 -4.196 -7.840 -19.799 1.00 10.00 C ATOM 136 CG ASN A 9 -4.940 -6.676 -20.450 1.00 10.00 C ATOM 137 OD1 ASN A 9 -5.360 -5.732 -19.790 1.00 10.00 O ATOM 138 ND2 ASN A 9 -5.131 -6.721 -21.759 1.00 10.00 N ATOM 0 H ASN A 9 -2.577 -9.601 -19.138 1.00 10.00 H new ATOM 0 HA ASN A 9 -2.419 -7.412 -20.958 1.00 10.00 H new ATOM 0 HB2 ASN A 9 -4.496 -8.777 -20.268 1.00 10.00 H new ATOM 0 HB3 ASN A 9 -4.470 -7.909 -18.746 1.00 10.00 H new ATOM 0 HD21 ASN A 9 -5.632 -5.966 -22.228 1.00 10.00 H new ATOM 0 HD22 ASN A 9 -4.778 -7.511 -22.299 1.00 10.00 H new ATOM 145 N GLY A 10 -1.789 -6.774 -17.802 1.00 10.00 N ATOM 146 CA GLY A 10 -1.365 -5.760 -16.834 1.00 10.00 C ATOM 147 C GLY A 10 -2.421 -4.677 -16.621 1.00 10.00 C ATOM 148 O GLY A 10 -2.074 -3.495 -16.631 1.00 10.00 O ATOM 0 H GLY A 10 -1.734 -7.726 -17.439 1.00 10.00 H new ATOM 0 HA2 GLY A 10 -1.146 -6.241 -15.881 1.00 10.00 H new ATOM 0 HA3 GLY A 10 -0.440 -5.298 -17.178 1.00 10.00 H new ATOM 152 N ASN A 11 -3.697 -5.067 -16.522 1.00 10.00 N ATOM 153 CA ASN A 11 -4.841 -4.168 -16.669 1.00 10.00 C ATOM 154 C ASN A 11 -4.866 -3.088 -15.581 1.00 10.00 C ATOM 155 O ASN A 11 -5.289 -3.341 -14.452 1.00 10.00 O ATOM 156 CB ASN A 11 -6.159 -4.958 -16.694 1.00 10.00 C ATOM 157 CG ASN A 11 -7.259 -4.087 -17.282 1.00 10.00 C ATOM 158 OD1 ASN A 11 -8.040 -3.469 -16.566 1.00 10.00 O ATOM 159 ND2 ASN A 11 -7.328 -4.012 -18.599 1.00 10.00 N ATOM 0 H ASN A 11 -3.965 -6.033 -16.334 1.00 10.00 H new ATOM 0 HA ASN A 11 -4.731 -3.657 -17.625 1.00 10.00 H new ATOM 0 HB2 ASN A 11 -6.041 -5.864 -17.288 1.00 10.00 H new ATOM 0 HB3 ASN A 11 -6.428 -5.271 -15.685 1.00 10.00 H new ATOM 0 HD21 ASN A 11 -8.041 -3.431 -19.040 1.00 10.00 H new ATOM 0 HD22 ASN A 11 -6.668 -4.535 -19.175 1.00 10.00 H new ATOM 166 N PHE A 12 -4.380 -1.889 -15.909 1.00 10.00 N ATOM 167 CA PHE A 12 -4.301 -0.772 -14.977 1.00 10.00 C ATOM 168 C PHE A 12 -5.715 -0.264 -14.672 1.00 10.00 C ATOM 169 O PHE A 12 -6.432 0.145 -15.589 1.00 10.00 O ATOM 170 CB PHE A 12 -3.414 0.327 -15.580 1.00 10.00 C ATOM 171 CG PHE A 12 -3.277 1.583 -14.740 1.00 10.00 C ATOM 172 CD1 PHE A 12 -2.433 1.601 -13.612 1.00 10.00 C ATOM 173 CD2 PHE A 12 -3.968 2.753 -15.109 1.00 10.00 C ATOM 174 CE1 PHE A 12 -2.286 2.779 -12.857 1.00 10.00 C ATOM 175 CE2 PHE A 12 -3.808 3.934 -14.363 1.00 10.00 C ATOM 176 CZ PHE A 12 -2.970 3.947 -13.234 1.00 10.00 C ATOM 0 H PHE A 12 -4.027 -1.668 -16.840 1.00 10.00 H new ATOM 0 HA PHE A 12 -3.851 -1.088 -14.036 1.00 10.00 H new ATOM 0 HB2 PHE A 12 -2.420 -0.085 -15.752 1.00 10.00 H new ATOM 0 HB3 PHE A 12 -3.818 0.603 -16.554 1.00 10.00 H new ATOM 0 HD1 PHE A 12 -1.897 0.708 -13.326 1.00 10.00 H new ATOM 0 HD2 PHE A 12 -4.623 2.743 -15.968 1.00 10.00 H new ATOM 0 HE1 PHE A 12 -1.647 2.786 -11.987 1.00 10.00 H new ATOM 0 HE2 PHE A 12 -4.330 4.833 -14.658 1.00 10.00 H new ATOM 0 HZ PHE A 12 -2.852 4.853 -12.658 1.00 10.00 H new ATOM 186 N ALA A 13 -6.106 -0.274 -13.391 1.00 10.00 N ATOM 187 CA ALA A 13 -7.442 0.127 -12.946 1.00 10.00 C ATOM 188 C ALA A 13 -7.470 1.505 -12.262 1.00 10.00 C ATOM 189 O ALA A 13 -8.559 2.021 -12.014 1.00 10.00 O ATOM 190 CB ALA A 13 -7.996 -0.946 -12.001 1.00 10.00 C ATOM 0 H ALA A 13 -5.495 -0.564 -12.628 1.00 10.00 H new ATOM 0 HA ALA A 13 -8.067 0.219 -13.834 1.00 10.00 H new ATOM 0 HB1 ALA A 13 -8.991 -0.656 -11.664 1.00 10.00 H new ATOM 0 HB2 ALA A 13 -8.054 -1.899 -12.527 1.00 10.00 H new ATOM 0 HB3 ALA A 13 -7.337 -1.047 -11.139 1.00 10.00 H new ATOM 196 N ALA A 14 -6.302 2.100 -11.978 1.00 10.00 N ATOM 197 CA ALA A 14 -6.066 3.285 -11.145 1.00 10.00 C ATOM 198 C ALA A 14 -6.669 3.211 -9.731 1.00 10.00 C ATOM 199 O ALA A 14 -5.913 3.149 -8.760 1.00 10.00 O ATOM 200 CB ALA A 14 -6.489 4.565 -11.880 1.00 10.00 C ATOM 0 H ALA A 14 -5.428 1.734 -12.356 1.00 10.00 H new ATOM 0 HA ALA A 14 -4.989 3.313 -10.979 1.00 10.00 H new ATOM 0 HB1 ALA A 14 -6.304 5.429 -11.242 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.913 4.664 -12.800 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -7.551 4.512 -12.121 1.00 10.00 H new ATOM 206 N SER A 15 -7.994 3.222 -9.592 1.00 10.00 N ATOM 207 CA SER A 15 -8.704 3.261 -8.320 1.00 10.00 C ATOM 208 C SER A 15 -10.180 2.893 -8.514 1.00 10.00 C ATOM 209 O SER A 15 -10.693 2.922 -9.638 1.00 10.00 O ATOM 210 CB SER A 15 -8.550 4.652 -7.672 1.00 10.00 C ATOM 211 OG SER A 15 -8.756 5.707 -8.604 1.00 10.00 O ATOM 0 H SER A 15 -8.624 3.203 -10.394 1.00 10.00 H new ATOM 0 HA SER A 15 -8.268 2.523 -7.647 1.00 10.00 H new ATOM 0 HB2 SER A 15 -9.262 4.750 -6.853 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.553 4.741 -7.240 1.00 10.00 H new ATOM 0 HG SER A 15 -8.651 6.569 -8.151 1.00 10.00 H new ATOM 217 N PHE A 16 -10.863 2.542 -7.421 1.00 10.00 N ATOM 218 CA PHE A 16 -12.268 2.142 -7.387 1.00 10.00 C ATOM 219 C PHE A 16 -12.800 2.342 -5.960 1.00 10.00 C ATOM 220 O PHE A 16 -12.037 2.666 -5.046 1.00 10.00 O ATOM 221 CB PHE A 16 -12.373 0.668 -7.828 1.00 10.00 C ATOM 222 CG PHE A 16 -13.769 0.140 -8.110 1.00 10.00 C ATOM 223 CD1 PHE A 16 -14.579 0.761 -9.082 1.00 10.00 C ATOM 224 CD2 PHE A 16 -14.242 -1.006 -7.439 1.00 10.00 C ATOM 225 CE1 PHE A 16 -15.858 0.250 -9.368 1.00 10.00 C ATOM 226 CE2 PHE A 16 -15.517 -1.522 -7.736 1.00 10.00 C ATOM 227 CZ PHE A 16 -16.327 -0.892 -8.696 1.00 10.00 C ATOM 0 H PHE A 16 -10.431 2.529 -6.497 1.00 10.00 H new ATOM 0 HA PHE A 16 -12.868 2.747 -8.067 1.00 10.00 H new ATOM 0 HB2 PHE A 16 -11.771 0.538 -8.728 1.00 10.00 H new ATOM 0 HB3 PHE A 16 -11.924 0.048 -7.052 1.00 10.00 H new ATOM 0 HD1 PHE A 16 -14.217 1.632 -9.609 1.00 10.00 H new ATOM 0 HD2 PHE A 16 -13.625 -1.489 -6.696 1.00 10.00 H new ATOM 0 HE1 PHE A 16 -16.480 0.736 -10.105 1.00 10.00 H new ATOM 0 HE2 PHE A 16 -15.874 -2.404 -7.225 1.00 10.00 H new ATOM 0 HZ PHE A 16 -17.308 -1.285 -8.917 1.00 10.00 H new ATOM 237 N VAL A 17 -14.094 2.110 -5.744 1.00 10.00 N ATOM 238 CA VAL A 17 -14.725 2.099 -4.429 1.00 10.00 C ATOM 239 C VAL A 17 -15.664 0.891 -4.428 1.00 10.00 C ATOM 240 O VAL A 17 -16.415 0.691 -5.387 1.00 10.00 O ATOM 241 CB VAL A 17 -15.461 3.433 -4.158 1.00 10.00 C ATOM 242 CG1 VAL A 17 -16.137 3.443 -2.778 1.00 10.00 C ATOM 243 CG2 VAL A 17 -14.515 4.645 -4.220 1.00 10.00 C ATOM 0 H VAL A 17 -14.749 1.919 -6.502 1.00 10.00 H new ATOM 0 HA VAL A 17 -13.996 2.010 -3.623 1.00 10.00 H new ATOM 0 HB VAL A 17 -16.211 3.511 -4.945 1.00 10.00 H new ATOM 0 HG11 VAL A 17 -16.642 4.397 -2.627 1.00 10.00 H new ATOM 0 HG12 VAL A 17 -16.865 2.634 -2.724 1.00 10.00 H new ATOM 0 HG13 VAL A 17 -15.383 3.305 -2.003 1.00 10.00 H new ATOM 0 HG21 VAL A 17 -15.079 5.557 -4.023 1.00 10.00 H new ATOM 0 HG22 VAL A 17 -13.732 4.534 -3.470 1.00 10.00 H new ATOM 0 HG23 VAL A 17 -14.064 4.704 -5.210 1.00 10.00 H new ATOM 253 N LEU A 18 -15.609 0.078 -3.372 1.00 10.00 N ATOM 254 CA LEU A 18 -16.379 -1.153 -3.226 1.00 10.00 C ATOM 255 C LEU A 18 -16.637 -1.348 -1.737 1.00 10.00 C ATOM 256 O LEU A 18 -15.709 -1.216 -0.938 1.00 10.00 O ATOM 257 CB LEU A 18 -15.575 -2.338 -3.798 1.00 10.00 C ATOM 258 CG LEU A 18 -16.208 -3.728 -3.575 1.00 10.00 C ATOM 259 CD1 LEU A 18 -17.534 -3.887 -4.327 1.00 10.00 C ATOM 260 CD2 LEU A 18 -15.232 -4.815 -4.037 1.00 10.00 C ATOM 0 H LEU A 18 -15.007 0.266 -2.570 1.00 10.00 H new ATOM 0 HA LEU A 18 -17.322 -1.096 -3.769 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -15.443 -2.184 -4.869 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -14.581 -2.333 -3.350 1.00 10.00 H new ATOM 0 HG LEU A 18 -16.415 -3.827 -2.509 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -17.942 -4.880 -4.140 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -18.241 -3.133 -3.981 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -17.363 -3.760 -5.396 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -15.679 -5.796 -3.879 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -15.014 -4.682 -5.097 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -14.308 -4.741 -3.464 1.00 10.00 H new ATOM 272 N ASP A 19 -17.882 -1.685 -1.390 1.00 10.00 N ATOM 273 CA ASP A 19 -18.355 -1.962 -0.030 1.00 10.00 C ATOM 274 C ASP A 19 -17.862 -0.926 0.993 1.00 10.00 C ATOM 275 O ASP A 19 -17.285 -1.254 2.032 1.00 10.00 O ATOM 276 CB ASP A 19 -18.060 -3.419 0.359 1.00 10.00 C ATOM 277 CG ASP A 19 -18.696 -3.801 1.710 1.00 10.00 C ATOM 278 OD1 ASP A 19 -19.868 -3.439 1.967 1.00 10.00 O ATOM 279 OD2 ASP A 19 -18.052 -4.523 2.504 1.00 10.00 O ATOM 0 H ASP A 19 -18.624 -1.777 -2.084 1.00 10.00 H new ATOM 0 HA ASP A 19 -19.439 -1.851 -0.019 1.00 10.00 H new ATOM 0 HB2 ASP A 19 -18.436 -4.084 -0.419 1.00 10.00 H new ATOM 0 HB3 ASP A 19 -16.982 -3.568 0.412 1.00 10.00 H new ATOM 284 N GLY A 20 -18.051 0.356 0.659 1.00 10.00 N ATOM 285 CA GLY A 20 -17.736 1.479 1.538 1.00 10.00 C ATOM 286 C GLY A 20 -16.238 1.635 1.817 1.00 10.00 C ATOM 287 O GLY A 20 -15.867 2.261 2.813 1.00 10.00 O ATOM 0 H GLY A 20 -18.432 0.642 -0.243 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.111 2.398 1.089 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -18.262 1.349 2.484 1.00 10.00 H new ATOM 291 N THR A 21 -15.381 1.081 0.957 1.00 10.00 N ATOM 292 CA THR A 21 -13.931 1.093 1.091 1.00 10.00 C ATOM 293 C THR A 21 -13.371 1.603 -0.239 1.00 10.00 C ATOM 294 O THR A 21 -13.901 1.264 -1.301 1.00 10.00 O ATOM 295 CB THR A 21 -13.465 -0.339 1.435 1.00 10.00 C ATOM 296 OG1 THR A 21 -14.187 -0.856 2.540 1.00 10.00 O ATOM 297 CG2 THR A 21 -11.973 -0.418 1.772 1.00 10.00 C ATOM 0 H THR A 21 -15.695 0.594 0.117 1.00 10.00 H new ATOM 0 HA THR A 21 -13.576 1.744 1.890 1.00 10.00 H new ATOM 0 HB THR A 21 -13.653 -0.929 0.538 1.00 10.00 H new ATOM 0 HG1 THR A 21 -15.108 -1.051 2.267 1.00 10.00 H new ATOM 0 HG21 THR A 21 -11.707 -1.449 2.005 1.00 10.00 H new ATOM 0 HG22 THR A 21 -11.388 -0.076 0.918 1.00 10.00 H new ATOM 0 HG23 THR A 21 -11.761 0.215 2.634 1.00 10.00 H new ATOM 305 N LYS A 22 -12.327 2.439 -0.201 1.00 10.00 N ATOM 306 CA LYS A 22 -11.642 2.916 -1.403 1.00 10.00 C ATOM 307 C LYS A 22 -10.505 1.950 -1.734 1.00 10.00 C ATOM 308 O LYS A 22 -9.919 1.337 -0.839 1.00 10.00 O ATOM 309 CB LYS A 22 -11.152 4.359 -1.183 1.00 10.00 C ATOM 310 CG LYS A 22 -10.557 4.984 -2.459 1.00 10.00 C ATOM 311 CD LYS A 22 -10.237 6.481 -2.315 1.00 10.00 C ATOM 312 CE LYS A 22 -11.510 7.335 -2.193 1.00 10.00 C ATOM 313 NZ LYS A 22 -11.205 8.786 -2.121 1.00 10.00 N ATOM 0 H LYS A 22 -11.934 2.803 0.667 1.00 10.00 H new ATOM 0 HA LYS A 22 -12.320 2.940 -2.256 1.00 10.00 H new ATOM 0 HB2 LYS A 22 -11.984 4.972 -0.836 1.00 10.00 H new ATOM 0 HB3 LYS A 22 -10.400 4.367 -0.394 1.00 10.00 H new ATOM 0 HG2 LYS A 22 -9.645 4.449 -2.725 1.00 10.00 H new ATOM 0 HG3 LYS A 22 -11.258 4.848 -3.282 1.00 10.00 H new ATOM 0 HD2 LYS A 22 -9.612 6.635 -1.435 1.00 10.00 H new ATOM 0 HD3 LYS A 22 -9.660 6.813 -3.178 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -12.158 7.143 -3.048 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -12.062 7.037 -1.302 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -12.092 9.323 -2.040 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -10.608 8.975 -1.290 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -10.701 9.078 -2.983 1.00 10.00 H new ATOM 327 N TRP A 23 -10.186 1.842 -3.019 1.00 10.00 N ATOM 328 CA TRP A 23 -9.265 0.876 -3.592 1.00 10.00 C ATOM 329 C TRP A 23 -8.395 1.656 -4.596 1.00 10.00 C ATOM 330 O TRP A 23 -8.916 2.540 -5.280 1.00 10.00 O ATOM 331 CB TRP A 23 -10.128 -0.244 -4.218 1.00 10.00 C ATOM 332 CG TRP A 23 -10.907 -1.097 -3.251 1.00 10.00 C ATOM 333 CD1 TRP A 23 -12.122 -0.783 -2.755 1.00 10.00 C ATOM 334 CD2 TRP A 23 -10.580 -2.400 -2.659 1.00 10.00 C ATOM 335 NE1 TRP A 23 -12.542 -1.743 -1.858 1.00 10.00 N ATOM 336 CE2 TRP A 23 -11.631 -2.772 -1.763 1.00 10.00 C ATOM 337 CE3 TRP A 23 -9.516 -3.320 -2.792 1.00 10.00 C ATOM 338 CZ2 TRP A 23 -11.605 -3.969 -1.027 1.00 10.00 C ATOM 339 CZ3 TRP A 23 -9.474 -4.520 -2.056 1.00 10.00 C ATOM 340 CH2 TRP A 23 -10.515 -4.845 -1.170 1.00 10.00 C ATOM 0 H TRP A 23 -10.586 2.461 -3.724 1.00 10.00 H new ATOM 0 HA TRP A 23 -8.592 0.396 -2.882 1.00 10.00 H new ATOM 0 HB2 TRP A 23 -10.830 0.213 -4.916 1.00 10.00 H new ATOM 0 HB3 TRP A 23 -9.476 -0.894 -4.802 1.00 10.00 H new ATOM 0 HD1 TRP A 23 -12.687 0.098 -3.023 1.00 10.00 H new ATOM 0 HE1 TRP A 23 -13.415 -1.697 -1.333 1.00 10.00 H new ATOM 0 HE3 TRP A 23 -8.712 -3.097 -3.478 1.00 10.00 H new ATOM 0 HZ2 TRP A 23 -12.416 -4.214 -0.357 1.00 10.00 H new ATOM 0 HZ3 TRP A 23 -8.638 -5.193 -2.173 1.00 10.00 H new ATOM 0 HH2 TRP A 23 -10.478 -5.763 -0.602 1.00 10.00 H new ATOM 351 N ILE A 24 -7.080 1.403 -4.670 1.00 10.00 N ATOM 352 CA ILE A 24 -6.111 2.214 -5.415 1.00 10.00 C ATOM 353 C ILE A 24 -4.873 1.392 -5.838 1.00 10.00 C ATOM 354 O ILE A 24 -4.563 0.352 -5.255 1.00 10.00 O ATOM 355 CB ILE A 24 -5.761 3.468 -4.566 1.00 10.00 C ATOM 356 CG1 ILE A 24 -4.948 4.505 -5.374 1.00 10.00 C ATOM 357 CG2 ILE A 24 -5.065 3.105 -3.239 1.00 10.00 C ATOM 358 CD1 ILE A 24 -4.897 5.893 -4.723 1.00 10.00 C ATOM 0 H ILE A 24 -6.651 0.606 -4.199 1.00 10.00 H new ATOM 0 HA ILE A 24 -6.551 2.549 -6.354 1.00 10.00 H new ATOM 0 HB ILE A 24 -6.710 3.936 -4.303 1.00 10.00 H new ATOM 0 HG12 ILE A 24 -3.930 4.136 -5.502 1.00 10.00 H new ATOM 0 HG13 ILE A 24 -5.381 4.597 -6.370 1.00 10.00 H new ATOM 0 HG21 ILE A 24 -4.842 4.016 -2.684 1.00 10.00 H new ATOM 0 HG22 ILE A 24 -5.722 2.470 -2.645 1.00 10.00 H new ATOM 0 HG23 ILE A 24 -4.138 2.572 -3.448 1.00 10.00 H new ATOM 0 HD11 ILE A 24 -4.309 6.566 -5.347 1.00 10.00 H new ATOM 0 HD12 ILE A 24 -5.909 6.284 -4.620 1.00 10.00 H new ATOM 0 HD13 ILE A 24 -4.436 5.816 -3.738 1.00 10.00 H new ATOM 370 N PHE A 25 -4.167 1.850 -6.875 1.00 10.00 N ATOM 371 CA PHE A 25 -2.849 1.370 -7.297 1.00 10.00 C ATOM 372 C PHE A 25 -1.825 1.418 -6.153 1.00 10.00 C ATOM 373 O PHE A 25 -1.927 2.268 -5.264 1.00 10.00 O ATOM 374 CB PHE A 25 -2.399 2.239 -8.487 1.00 10.00 C ATOM 375 CG PHE A 25 -0.977 2.022 -8.979 1.00 10.00 C ATOM 376 CD1 PHE A 25 -0.697 1.037 -9.944 1.00 10.00 C ATOM 377 CD2 PHE A 25 0.071 2.827 -8.489 1.00 10.00 C ATOM 378 CE1 PHE A 25 0.611 0.869 -10.428 1.00 10.00 C ATOM 379 CE2 PHE A 25 1.383 2.647 -8.962 1.00 10.00 C ATOM 380 CZ PHE A 25 1.654 1.669 -9.935 1.00 10.00 C ATOM 0 H PHE A 25 -4.515 2.601 -7.471 1.00 10.00 H new ATOM 0 HA PHE A 25 -2.916 0.323 -7.592 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -3.080 2.059 -9.319 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -2.508 3.287 -8.206 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -1.492 0.407 -10.315 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -0.134 3.585 -7.748 1.00 10.00 H new ATOM 0 HE1 PHE A 25 0.815 0.122 -11.181 1.00 10.00 H new ATOM 0 HE2 PHE A 25 2.184 3.261 -8.577 1.00 10.00 H new ATOM 0 HZ PHE A 25 2.661 1.534 -10.302 1.00 10.00 H new ATOM 390 N LYS A 26 -0.792 0.561 -6.216 1.00 10.00 N ATOM 391 CA LYS A 26 0.383 0.672 -5.348 1.00 10.00 C ATOM 392 C LYS A 26 1.671 0.391 -6.133 1.00 10.00 C ATOM 393 O LYS A 26 2.511 1.291 -6.181 1.00 10.00 O ATOM 394 CB LYS A 26 0.189 -0.183 -4.078 1.00 10.00 C ATOM 395 CG LYS A 26 1.277 0.043 -3.015 1.00 10.00 C ATOM 396 CD LYS A 26 2.392 -1.014 -3.066 1.00 10.00 C ATOM 397 CE LYS A 26 3.635 -0.603 -2.261 1.00 10.00 C ATOM 398 NZ LYS A 26 3.386 -0.507 -0.799 1.00 10.00 N ATOM 0 H LYS A 26 -0.752 -0.223 -6.868 1.00 10.00 H new ATOM 0 HA LYS A 26 0.494 1.697 -4.994 1.00 10.00 H new ATOM 0 HB2 LYS A 26 -0.785 0.042 -3.643 1.00 10.00 H new ATOM 0 HB3 LYS A 26 0.178 -1.237 -4.357 1.00 10.00 H new ATOM 0 HG2 LYS A 26 1.714 1.032 -3.154 1.00 10.00 H new ATOM 0 HG3 LYS A 26 0.819 0.033 -2.026 1.00 10.00 H new ATOM 0 HD2 LYS A 26 2.010 -1.959 -2.679 1.00 10.00 H new ATOM 0 HD3 LYS A 26 2.677 -1.186 -4.104 1.00 10.00 H new ATOM 0 HE2 LYS A 26 4.430 -1.327 -2.440 1.00 10.00 H new ATOM 0 HE3 LYS A 26 3.993 0.360 -2.625 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 4.263 -0.226 -0.315 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 2.648 0.203 -0.618 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 3.072 -1.431 -0.439 1.00 10.00 H new ATOM 412 N SER A 27 1.805 -0.761 -6.804 1.00 10.00 N ATOM 413 CA SER A 27 2.946 -1.073 -7.672 1.00 10.00 C ATOM 414 C SER A 27 2.535 -2.047 -8.782 1.00 10.00 C ATOM 415 O SER A 27 1.689 -2.919 -8.567 1.00 10.00 O ATOM 416 CB SER A 27 4.082 -1.725 -6.864 1.00 10.00 C ATOM 417 OG SER A 27 4.582 -0.880 -5.840 1.00 10.00 O ATOM 0 H SER A 27 1.115 -1.511 -6.758 1.00 10.00 H new ATOM 0 HA SER A 27 3.287 -0.134 -8.107 1.00 10.00 H new ATOM 0 HB2 SER A 27 3.720 -2.652 -6.420 1.00 10.00 H new ATOM 0 HB3 SER A 27 4.895 -1.991 -7.539 1.00 10.00 H new ATOM 0 HG SER A 27 5.299 -1.341 -5.357 1.00 10.00 H new ATOM 423 N LYS A 28 3.192 -1.969 -9.943 1.00 10.00 N ATOM 424 CA LYS A 28 3.059 -2.928 -11.042 1.00 10.00 C ATOM 425 C LYS A 28 4.405 -2.968 -11.772 1.00 10.00 C ATOM 426 O LYS A 28 5.049 -1.922 -11.895 1.00 10.00 O ATOM 427 CB LYS A 28 1.909 -2.484 -11.967 1.00 10.00 C ATOM 428 CG LYS A 28 1.319 -3.623 -12.814 1.00 10.00 C ATOM 429 CD LYS A 28 0.295 -3.103 -13.841 1.00 10.00 C ATOM 430 CE LYS A 28 0.990 -2.468 -15.058 1.00 10.00 C ATOM 431 NZ LYS A 28 0.048 -1.757 -15.958 1.00 10.00 N ATOM 0 H LYS A 28 3.849 -1.216 -10.149 1.00 10.00 H new ATOM 0 HA LYS A 28 2.815 -3.929 -10.686 1.00 10.00 H new ATOM 0 HB2 LYS A 28 1.116 -2.046 -11.361 1.00 10.00 H new ATOM 0 HB3 LYS A 28 2.272 -1.700 -12.632 1.00 10.00 H new ATOM 0 HG2 LYS A 28 2.123 -4.143 -13.334 1.00 10.00 H new ATOM 0 HG3 LYS A 28 0.840 -4.351 -12.160 1.00 10.00 H new ATOM 0 HD2 LYS A 28 -0.340 -3.925 -14.171 1.00 10.00 H new ATOM 0 HD3 LYS A 28 -0.356 -2.368 -13.368 1.00 10.00 H new ATOM 0 HE2 LYS A 28 1.750 -1.768 -14.711 1.00 10.00 H new ATOM 0 HE3 LYS A 28 1.506 -3.246 -15.622 1.00 10.00 H new ATOM 0 HZ1 LYS A 28 0.558 -1.423 -16.801 1.00 10.00 H new ATOM 0 HZ2 LYS A 28 -0.712 -2.405 -16.247 1.00 10.00 H new ATOM 0 HZ3 LYS A 28 -0.363 -0.943 -15.457 1.00 10.00 H new ATOM 445 N TYR A 29 4.843 -4.136 -12.240 1.00 10.00 N ATOM 446 CA TYR A 29 6.114 -4.332 -12.936 1.00 10.00 C ATOM 447 C TYR A 29 5.974 -5.493 -13.921 1.00 10.00 C ATOM 448 O TYR A 29 5.109 -6.355 -13.750 1.00 10.00 O ATOM 449 CB TYR A 29 7.247 -4.596 -11.927 1.00 10.00 C ATOM 450 CG TYR A 29 7.171 -5.911 -11.162 1.00 10.00 C ATOM 451 CD1 TYR A 29 6.351 -6.027 -10.022 1.00 10.00 C ATOM 452 CD2 TYR A 29 7.954 -7.009 -11.571 1.00 10.00 C ATOM 453 CE1 TYR A 29 6.317 -7.227 -9.290 1.00 10.00 C ATOM 454 CE2 TYR A 29 7.932 -8.210 -10.839 1.00 10.00 C ATOM 455 CZ TYR A 29 7.114 -8.324 -9.691 1.00 10.00 C ATOM 456 OH TYR A 29 7.095 -9.474 -8.960 1.00 10.00 O ATOM 0 H TYR A 29 4.307 -4.998 -12.142 1.00 10.00 H new ATOM 0 HA TYR A 29 6.369 -3.428 -13.489 1.00 10.00 H new ATOM 0 HB2 TYR A 29 8.196 -4.565 -12.461 1.00 10.00 H new ATOM 0 HB3 TYR A 29 7.260 -3.779 -11.205 1.00 10.00 H new ATOM 0 HD1 TYR A 29 5.745 -5.190 -9.709 1.00 10.00 H new ATOM 0 HD2 TYR A 29 8.574 -6.928 -12.451 1.00 10.00 H new ATOM 0 HE1 TYR A 29 5.682 -7.311 -8.421 1.00 10.00 H new ATOM 0 HE2 TYR A 29 8.540 -9.045 -11.154 1.00 10.00 H new ATOM 0 HH TYR A 29 7.696 -10.131 -9.369 1.00 10.00 H new ATOM 466 N TYR A 30 6.804 -5.521 -14.964 1.00 10.00 N ATOM 467 CA TYR A 30 6.800 -6.601 -15.941 1.00 10.00 C ATOM 468 C TYR A 30 7.836 -7.629 -15.492 1.00 10.00 C ATOM 469 O TYR A 30 9.008 -7.288 -15.309 1.00 10.00 O ATOM 470 CB TYR A 30 7.091 -6.044 -17.338 1.00 10.00 C ATOM 471 CG TYR A 30 6.897 -7.054 -18.453 1.00 10.00 C ATOM 472 CD1 TYR A 30 5.601 -7.339 -18.923 1.00 10.00 C ATOM 473 CD2 TYR A 30 8.009 -7.690 -19.037 1.00 10.00 C ATOM 474 CE1 TYR A 30 5.414 -8.231 -19.993 1.00 10.00 C ATOM 475 CE2 TYR A 30 7.832 -8.579 -20.112 1.00 10.00 C ATOM 476 CZ TYR A 30 6.532 -8.842 -20.604 1.00 10.00 C ATOM 477 OH TYR A 30 6.345 -9.672 -21.669 1.00 10.00 O ATOM 0 H TYR A 30 7.496 -4.795 -15.152 1.00 10.00 H new ATOM 0 HA TYR A 30 5.825 -7.085 -16.000 1.00 10.00 H new ATOM 0 HB2 TYR A 30 6.442 -5.187 -17.520 1.00 10.00 H new ATOM 0 HB3 TYR A 30 8.117 -5.678 -17.366 1.00 10.00 H new ATOM 0 HD1 TYR A 30 4.746 -6.870 -18.459 1.00 10.00 H new ATOM 0 HD2 TYR A 30 9.001 -7.494 -18.658 1.00 10.00 H new ATOM 0 HE1 TYR A 30 4.417 -8.449 -20.348 1.00 10.00 H new ATOM 0 HE2 TYR A 30 8.688 -9.061 -20.562 1.00 10.00 H new ATOM 0 HH TYR A 30 7.212 -10.011 -21.976 1.00 10.00 H new ATOM 487 N ASP A 31 7.408 -8.873 -15.285 1.00 10.00 N ATOM 488 CA ASP A 31 8.277 -9.970 -14.885 1.00 10.00 C ATOM 489 C ASP A 31 8.675 -10.756 -16.125 1.00 10.00 C ATOM 490 O ASP A 31 8.003 -11.709 -16.535 1.00 10.00 O ATOM 491 CB ASP A 31 7.629 -10.883 -13.840 1.00 10.00 C ATOM 492 CG ASP A 31 8.556 -12.061 -13.490 1.00 10.00 C ATOM 493 OD1 ASP A 31 9.787 -11.962 -13.709 1.00 10.00 O ATOM 494 OD2 ASP A 31 8.056 -13.083 -12.970 1.00 10.00 O ATOM 0 H ASP A 31 6.432 -9.148 -15.393 1.00 10.00 H new ATOM 0 HA ASP A 31 9.163 -9.550 -14.409 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.406 -10.311 -12.940 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.680 -11.262 -14.220 1.00 10.00 H new ATOM 499 N SER A 32 9.783 -10.344 -16.733 1.00 10.00 N ATOM 500 CA SER A 32 10.375 -10.975 -17.902 1.00 10.00 C ATOM 501 C SER A 32 10.706 -12.465 -17.691 1.00 10.00 C ATOM 502 O SER A 32 10.900 -13.178 -18.677 1.00 10.00 O ATOM 503 CB SER A 32 11.631 -10.185 -18.295 1.00 10.00 C ATOM 504 OG SER A 32 11.373 -8.786 -18.289 1.00 10.00 O ATOM 0 H SER A 32 10.310 -9.532 -16.412 1.00 10.00 H new ATOM 0 HA SER A 32 9.640 -10.953 -18.706 1.00 10.00 H new ATOM 0 HB2 SER A 32 12.441 -10.413 -17.601 1.00 10.00 H new ATOM 0 HB3 SER A 32 11.964 -10.493 -19.286 1.00 10.00 H new ATOM 0 HG SER A 32 12.187 -8.302 -18.541 1.00 10.00 H new ATOM 510 N SER A 33 10.741 -12.964 -16.447 1.00 10.00 N ATOM 511 CA SER A 33 10.955 -14.384 -16.159 1.00 10.00 C ATOM 512 C SER A 33 9.817 -15.253 -16.717 1.00 10.00 C ATOM 513 O SER A 33 10.045 -16.421 -17.041 1.00 10.00 O ATOM 514 CB SER A 33 11.101 -14.620 -14.647 1.00 10.00 C ATOM 515 OG SER A 33 11.780 -13.560 -14.001 1.00 10.00 O ATOM 0 H SER A 33 10.621 -12.390 -15.612 1.00 10.00 H new ATOM 0 HA SER A 33 11.881 -14.677 -16.655 1.00 10.00 H new ATOM 0 HB2 SER A 33 10.113 -14.739 -14.203 1.00 10.00 H new ATOM 0 HB3 SER A 33 11.641 -15.551 -14.477 1.00 10.00 H new ATOM 0 HG SER A 33 11.127 -12.942 -13.612 1.00 10.00 H new ATOM 521 N LYS A 34 8.608 -14.690 -16.859 1.00 10.00 N ATOM 522 CA LYS A 34 7.434 -15.369 -17.422 1.00 10.00 C ATOM 523 C LYS A 34 6.825 -14.576 -18.579 1.00 10.00 C ATOM 524 O LYS A 34 6.039 -15.138 -19.344 1.00 10.00 O ATOM 525 CB LYS A 34 6.380 -15.597 -16.324 1.00 10.00 C ATOM 526 CG LYS A 34 6.807 -16.506 -15.158 1.00 10.00 C ATOM 527 CD LYS A 34 7.076 -17.957 -15.589 1.00 10.00 C ATOM 528 CE LYS A 34 7.448 -18.859 -14.401 1.00 10.00 C ATOM 529 NZ LYS A 34 6.309 -19.113 -13.480 1.00 10.00 N ATOM 0 H LYS A 34 8.416 -13.728 -16.579 1.00 10.00 H new ATOM 0 HA LYS A 34 7.762 -16.331 -17.815 1.00 10.00 H new ATOM 0 HB2 LYS A 34 6.093 -14.628 -15.917 1.00 10.00 H new ATOM 0 HB3 LYS A 34 5.490 -16.025 -16.785 1.00 10.00 H new ATOM 0 HG2 LYS A 34 7.707 -16.098 -14.698 1.00 10.00 H new ATOM 0 HG3 LYS A 34 6.028 -16.499 -14.396 1.00 10.00 H new ATOM 0 HD2 LYS A 34 6.190 -18.357 -16.083 1.00 10.00 H new ATOM 0 HD3 LYS A 34 7.884 -17.973 -16.321 1.00 10.00 H new ATOM 0 HE2 LYS A 34 7.821 -19.811 -14.779 1.00 10.00 H new ATOM 0 HE3 LYS A 34 8.262 -18.397 -13.843 1.00 10.00 H new ATOM 0 HZ1 LYS A 34 6.614 -19.754 -12.719 1.00 10.00 H new ATOM 0 HZ2 LYS A 34 5.989 -18.214 -13.068 1.00 10.00 H new ATOM 0 HZ3 LYS A 34 5.527 -19.550 -14.008 1.00 10.00 H new ATOM 543 N GLY A 35 7.191 -13.301 -18.746 1.00 10.00 N ATOM 544 CA GLY A 35 6.705 -12.466 -19.830 1.00 10.00 C ATOM 545 C GLY A 35 5.267 -12.025 -19.564 1.00 10.00 C ATOM 546 O GLY A 35 4.413 -12.158 -20.444 1.00 10.00 O ATOM 0 H GLY A 35 7.840 -12.822 -18.122 1.00 10.00 H new ATOM 0 HA2 GLY A 35 7.346 -11.591 -19.938 1.00 10.00 H new ATOM 0 HA3 GLY A 35 6.755 -13.015 -20.770 1.00 10.00 H new ATOM 550 N TYR A 36 4.984 -11.549 -18.348 1.00 10.00 N ATOM 551 CA TYR A 36 3.686 -10.992 -17.979 1.00 10.00 C ATOM 552 C TYR A 36 3.863 -9.837 -16.993 1.00 10.00 C ATOM 553 O TYR A 36 4.949 -9.655 -16.438 1.00 10.00 O ATOM 554 CB TYR A 36 2.732 -12.093 -17.466 1.00 10.00 C ATOM 555 CG TYR A 36 3.044 -12.910 -16.212 1.00 10.00 C ATOM 556 CD1 TYR A 36 4.176 -12.695 -15.397 1.00 10.00 C ATOM 557 CD2 TYR A 36 2.132 -13.925 -15.855 1.00 10.00 C ATOM 558 CE1 TYR A 36 4.386 -13.472 -14.243 1.00 10.00 C ATOM 559 CE2 TYR A 36 2.341 -14.716 -14.712 1.00 10.00 C ATOM 560 CZ TYR A 36 3.473 -14.492 -13.896 1.00 10.00 C ATOM 561 OH TYR A 36 3.673 -15.263 -12.791 1.00 10.00 O ATOM 0 H TYR A 36 5.661 -11.541 -17.585 1.00 10.00 H new ATOM 0 HA TYR A 36 3.211 -10.576 -18.868 1.00 10.00 H new ATOM 0 HB2 TYR A 36 1.764 -11.620 -17.301 1.00 10.00 H new ATOM 0 HB3 TYR A 36 2.604 -12.804 -18.282 1.00 10.00 H new ATOM 0 HD1 TYR A 36 4.888 -11.927 -15.662 1.00 10.00 H new ATOM 0 HD2 TYR A 36 1.260 -14.097 -16.469 1.00 10.00 H new ATOM 0 HE1 TYR A 36 5.249 -13.288 -13.620 1.00 10.00 H new ATOM 0 HE2 TYR A 36 1.637 -15.494 -14.458 1.00 10.00 H new ATOM 0 HH TYR A 36 2.943 -15.912 -12.709 1.00 10.00 H new ATOM 571 N TRP A 37 2.815 -9.042 -16.776 1.00 10.00 N ATOM 572 CA TRP A 37 2.822 -8.054 -15.709 1.00 10.00 C ATOM 573 C TRP A 37 2.479 -8.748 -14.395 1.00 10.00 C ATOM 574 O TRP A 37 1.751 -9.742 -14.372 1.00 10.00 O ATOM 575 CB TRP A 37 1.831 -6.929 -16.015 1.00 10.00 C ATOM 576 CG TRP A 37 2.266 -5.985 -17.096 1.00 10.00 C ATOM 577 CD1 TRP A 37 1.952 -6.075 -18.407 1.00 10.00 C ATOM 578 CD2 TRP A 37 3.091 -4.787 -16.975 1.00 10.00 C ATOM 579 NE1 TRP A 37 2.512 -5.019 -19.097 1.00 10.00 N ATOM 580 CE2 TRP A 37 3.222 -4.184 -18.260 1.00 10.00 C ATOM 581 CE3 TRP A 37 3.724 -4.137 -15.896 1.00 10.00 C ATOM 582 CZ2 TRP A 37 3.941 -2.996 -18.460 1.00 10.00 C ATOM 583 CZ3 TRP A 37 4.444 -2.942 -16.080 1.00 10.00 C ATOM 584 CH2 TRP A 37 4.555 -2.371 -17.360 1.00 10.00 C ATOM 0 H TRP A 37 1.956 -9.066 -17.325 1.00 10.00 H new ATOM 0 HA TRP A 37 3.811 -7.604 -15.628 1.00 10.00 H new ATOM 0 HB2 TRP A 37 0.877 -7.372 -16.301 1.00 10.00 H new ATOM 0 HB3 TRP A 37 1.657 -6.359 -15.102 1.00 10.00 H new ATOM 0 HD1 TRP A 37 1.352 -6.857 -18.849 1.00 10.00 H new ATOM 0 HE1 TRP A 37 2.413 -4.874 -20.102 1.00 10.00 H new ATOM 0 HE3 TRP A 37 3.655 -4.565 -14.907 1.00 10.00 H new ATOM 0 HZ2 TRP A 37 4.022 -2.566 -19.448 1.00 10.00 H new ATOM 0 HZ3 TRP A 37 4.913 -2.461 -15.234 1.00 10.00 H new ATOM 0 HH2 TRP A 37 5.110 -1.455 -17.498 1.00 10.00 H new ATOM 595 N VAL A 38 2.973 -8.176 -13.303 1.00 10.00 N ATOM 596 CA VAL A 38 2.769 -8.589 -11.925 1.00 10.00 C ATOM 597 C VAL A 38 2.575 -7.286 -11.137 1.00 10.00 C ATOM 598 O VAL A 38 3.036 -6.228 -11.576 1.00 10.00 O ATOM 599 CB VAL A 38 3.998 -9.394 -11.432 1.00 10.00 C ATOM 600 CG1 VAL A 38 3.774 -9.985 -10.029 1.00 10.00 C ATOM 601 CG2 VAL A 38 4.375 -10.548 -12.378 1.00 10.00 C ATOM 0 H VAL A 38 3.570 -7.351 -13.365 1.00 10.00 H new ATOM 0 HA VAL A 38 1.907 -9.244 -11.800 1.00 10.00 H new ATOM 0 HB VAL A 38 4.814 -8.671 -11.407 1.00 10.00 H new ATOM 0 HG11 VAL A 38 4.660 -10.541 -9.723 1.00 10.00 H new ATOM 0 HG12 VAL A 38 3.589 -9.178 -9.320 1.00 10.00 H new ATOM 0 HG13 VAL A 38 2.914 -10.655 -10.049 1.00 10.00 H new ATOM 0 HG21 VAL A 38 5.242 -11.075 -11.981 1.00 10.00 H new ATOM 0 HG22 VAL A 38 3.536 -11.239 -12.461 1.00 10.00 H new ATOM 0 HG23 VAL A 38 4.614 -10.148 -13.363 1.00 10.00 H new ATOM 611 N GLY A 39 1.911 -7.316 -9.984 1.00 10.00 N ATOM 612 CA GLY A 39 1.765 -6.121 -9.173 1.00 10.00 C ATOM 613 C GLY A 39 1.323 -6.409 -7.750 1.00 10.00 C ATOM 614 O GLY A 39 0.910 -7.522 -7.411 1.00 10.00 O ATOM 0 H GLY A 39 1.470 -8.150 -9.597 1.00 10.00 H new ATOM 0 HA2 GLY A 39 2.716 -5.588 -9.150 1.00 10.00 H new ATOM 0 HA3 GLY A 39 1.039 -5.458 -9.644 1.00 10.00 H new ATOM 618 N ILE A 40 1.403 -5.354 -6.944 1.00 10.00 N ATOM 619 CA ILE A 40 0.949 -5.278 -5.568 1.00 10.00 C ATOM 620 C ILE A 40 -0.097 -4.180 -5.656 1.00 10.00 C ATOM 621 O ILE A 40 0.233 -3.044 -6.002 1.00 10.00 O ATOM 622 CB ILE A 40 2.098 -4.902 -4.599 1.00 10.00 C ATOM 623 CG1 ILE A 40 3.336 -5.817 -4.753 1.00 10.00 C ATOM 624 CG2 ILE A 40 1.563 -4.926 -3.154 1.00 10.00 C ATOM 625 CD1 ILE A 40 4.530 -5.383 -3.893 1.00 10.00 C ATOM 0 H ILE A 40 1.814 -4.475 -7.260 1.00 10.00 H new ATOM 0 HA ILE A 40 0.571 -6.222 -5.174 1.00 10.00 H new ATOM 0 HB ILE A 40 2.439 -3.898 -4.850 1.00 10.00 H new ATOM 0 HG12 ILE A 40 3.059 -6.837 -4.487 1.00 10.00 H new ATOM 0 HG13 ILE A 40 3.639 -5.832 -5.800 1.00 10.00 H new ATOM 0 HG21 ILE A 40 2.365 -4.663 -2.465 1.00 10.00 H new ATOM 0 HG22 ILE A 40 0.749 -4.208 -3.055 1.00 10.00 H new ATOM 0 HG23 ILE A 40 1.196 -5.925 -2.919 1.00 10.00 H new ATOM 0 HD11 ILE A 40 5.361 -6.070 -4.052 1.00 10.00 H new ATOM 0 HD12 ILE A 40 4.834 -4.375 -4.174 1.00 10.00 H new ATOM 0 HD13 ILE A 40 4.245 -5.396 -2.841 1.00 10.00 H new ATOM 637 N TYR A 41 -1.360 -4.524 -5.444 1.00 10.00 N ATOM 638 CA TYR A 41 -2.455 -3.710 -5.933 1.00 10.00 C ATOM 639 C TYR A 41 -3.527 -3.701 -4.866 1.00 10.00 C ATOM 640 O TYR A 41 -3.905 -4.757 -4.368 1.00 10.00 O ATOM 641 CB TYR A 41 -2.974 -4.313 -7.256 1.00 10.00 C ATOM 642 CG TYR A 41 -3.034 -3.340 -8.416 1.00 10.00 C ATOM 643 CD1 TYR A 41 -3.777 -2.152 -8.303 1.00 10.00 C ATOM 644 CD2 TYR A 41 -2.377 -3.637 -9.626 1.00 10.00 C ATOM 645 CE1 TYR A 41 -3.892 -1.281 -9.400 1.00 10.00 C ATOM 646 CE2 TYR A 41 -2.512 -2.785 -10.737 1.00 10.00 C ATOM 647 CZ TYR A 41 -3.277 -1.605 -10.626 1.00 10.00 C ATOM 648 OH TYR A 41 -3.392 -0.753 -11.682 1.00 10.00 O ATOM 0 H TYR A 41 -1.647 -5.361 -4.937 1.00 10.00 H new ATOM 0 HA TYR A 41 -2.142 -2.686 -6.134 1.00 10.00 H new ATOM 0 HB2 TYR A 41 -2.333 -5.149 -7.534 1.00 10.00 H new ATOM 0 HB3 TYR A 41 -3.972 -4.718 -7.088 1.00 10.00 H new ATOM 0 HD1 TYR A 41 -4.262 -1.908 -7.369 1.00 10.00 H new ATOM 0 HD2 TYR A 41 -1.766 -4.524 -9.701 1.00 10.00 H new ATOM 0 HE1 TYR A 41 -4.452 -0.363 -9.303 1.00 10.00 H new ATOM 0 HE2 TYR A 41 -2.032 -3.033 -11.672 1.00 10.00 H new ATOM 0 HH TYR A 41 -3.144 0.152 -11.400 1.00 10.00 H new ATOM 658 N GLU A 42 -4.068 -2.533 -4.541 1.00 10.00 N ATOM 659 CA GLU A 42 -5.218 -2.417 -3.662 1.00 10.00 C ATOM 660 C GLU A 42 -6.434 -2.056 -4.517 1.00 10.00 C ATOM 661 O GLU A 42 -7.263 -1.286 -4.062 1.00 10.00 O ATOM 662 CB GLU A 42 -4.910 -1.435 -2.509 1.00 10.00 C ATOM 663 CG GLU A 42 -5.860 -1.620 -1.314 1.00 10.00 C ATOM 664 CD GLU A 42 -5.334 -0.973 -0.023 1.00 10.00 C ATOM 665 OE1 GLU A 42 -5.014 0.238 -0.009 1.00 10.00 O ATOM 666 OE2 GLU A 42 -5.281 -1.682 1.008 1.00 10.00 O ATOM 0 H GLU A 42 -3.718 -1.638 -4.883 1.00 10.00 H new ATOM 0 HA GLU A 42 -5.451 -3.358 -3.165 1.00 10.00 H new ATOM 0 HB2 GLU A 42 -3.881 -1.578 -2.178 1.00 10.00 H new ATOM 0 HB3 GLU A 42 -4.987 -0.412 -2.876 1.00 10.00 H new ATOM 0 HG2 GLU A 42 -6.831 -1.191 -1.559 1.00 10.00 H new ATOM 0 HG3 GLU A 42 -6.016 -2.685 -1.143 1.00 10.00 H new ATOM 673 N VAL A 43 -6.554 -2.569 -5.754 1.00 10.00 N ATOM 674 CA VAL A 43 -7.799 -2.486 -6.530 1.00 10.00 C ATOM 675 C VAL A 43 -7.926 -3.621 -7.552 1.00 10.00 C ATOM 676 O VAL A 43 -8.989 -4.241 -7.608 1.00 10.00 O ATOM 677 CB VAL A 43 -8.002 -1.087 -7.171 1.00 10.00 C ATOM 678 CG1 VAL A 43 -6.858 -0.586 -8.051 1.00 10.00 C ATOM 679 CG2 VAL A 43 -9.303 -1.003 -7.975 1.00 10.00 C ATOM 0 H VAL A 43 -5.796 -3.049 -6.239 1.00 10.00 H new ATOM 0 HA VAL A 43 -8.615 -2.620 -5.820 1.00 10.00 H new ATOM 0 HB VAL A 43 -8.040 -0.431 -6.301 1.00 10.00 H new ATOM 0 HG11 VAL A 43 -7.107 0.399 -8.446 1.00 10.00 H new ATOM 0 HG12 VAL A 43 -5.945 -0.519 -7.459 1.00 10.00 H new ATOM 0 HG13 VAL A 43 -6.704 -1.280 -8.878 1.00 10.00 H new ATOM 0 HG21 VAL A 43 -9.402 -0.006 -8.404 1.00 10.00 H new ATOM 0 HG22 VAL A 43 -9.284 -1.743 -8.775 1.00 10.00 H new ATOM 0 HG23 VAL A 43 -10.150 -1.200 -7.318 1.00 10.00 H new ATOM 689 N TRP A 44 -6.890 -3.901 -8.357 1.00 10.00 N ATOM 690 CA TRP A 44 -7.009 -4.886 -9.432 1.00 10.00 C ATOM 691 C TRP A 44 -7.294 -6.268 -8.825 1.00 10.00 C ATOM 692 O TRP A 44 -6.743 -6.627 -7.782 1.00 10.00 O ATOM 693 CB TRP A 44 -5.756 -4.867 -10.328 1.00 10.00 C ATOM 694 CG TRP A 44 -5.778 -5.691 -11.592 1.00 10.00 C ATOM 695 CD1 TRP A 44 -6.869 -6.036 -12.320 1.00 10.00 C ATOM 696 CD2 TRP A 44 -4.641 -6.245 -12.330 1.00 10.00 C ATOM 697 NE1 TRP A 44 -6.494 -6.823 -13.389 1.00 10.00 N ATOM 698 CE2 TRP A 44 -5.127 -6.979 -13.452 1.00 10.00 C ATOM 699 CE3 TRP A 44 -3.241 -6.220 -12.153 1.00 10.00 C ATOM 700 CZ2 TRP A 44 -4.277 -7.667 -14.332 1.00 10.00 C ATOM 701 CZ3 TRP A 44 -2.373 -6.895 -13.032 1.00 10.00 C ATOM 702 CH2 TRP A 44 -2.888 -7.625 -14.116 1.00 10.00 C ATOM 0 H TRP A 44 -5.972 -3.463 -8.282 1.00 10.00 H new ATOM 0 HA TRP A 44 -7.848 -4.633 -10.081 1.00 10.00 H new ATOM 0 HB2 TRP A 44 -5.561 -3.832 -10.607 1.00 10.00 H new ATOM 0 HB3 TRP A 44 -4.910 -5.200 -9.727 1.00 10.00 H new ATOM 0 HD1 TRP A 44 -7.883 -5.738 -12.096 1.00 10.00 H new ATOM 0 HE1 TRP A 44 -7.149 -7.238 -14.052 1.00 10.00 H new ATOM 0 HE3 TRP A 44 -2.825 -5.669 -11.322 1.00 10.00 H new ATOM 0 HZ2 TRP A 44 -4.684 -8.222 -15.164 1.00 10.00 H new ATOM 0 HZ3 TRP A 44 -1.306 -6.851 -12.872 1.00 10.00 H new ATOM 0 HH2 TRP A 44 -2.220 -8.152 -14.781 1.00 10.00 H new