USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 11 ASN : amide:sc= 1.11 K(o=0.1,f=-2.6) USER MOD Set 1.2: A 43 HIS : no HD1:sc= -1.01 K(o=0.1,f=-0.53) USER MOD Set 2.1: A 14 TYR OH : rot 150:sc= 0 USER MOD Set 2.2: A 30 LYS NZ :NH3+ -116:sc= -0.0155 (180deg=-1.08) USER MOD Single : A 1 VAL N :NH3+ 180:sc= -0.129 (180deg=-0.129) USER MOD Single : A 5 TYR OH : rot 9:sc= 1.24 USER MOD Single : A 8 GLN : amide:sc= 0.633 K(o=0.63,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.296 X(o=-0.3,f=-0.063) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.178 USER MOD Single : A 25 THR OG1 : rot 77:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0666 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.113 F(o=-0.8,f=-0.11) USER MOD Single : A 40 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.021) USER MOD Single : A 50 ASN : amide:sc= 0.992 K(o=0.99,f=-4.4!) USER MOD Single : A 55 ASN : amide:sc= -0.126 K(o=-0.13,f=-3.5!) USER MOD Single : A 64 LYS NZ :NH3+ -178:sc=0.000341 (180deg=0) USER MOD Single : A 66 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.3) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.544 12.522 5.268 1.00 0.00 N ATOM 2 CA VAL A 1 5.338 11.173 4.673 1.00 0.00 C ATOM 3 C VAL A 1 4.251 10.438 5.414 1.00 0.00 C ATOM 4 O VAL A 1 3.832 10.836 6.501 1.00 0.00 O ATOM 5 CB VAL A 1 6.627 10.331 4.659 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.675 10.950 3.708 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.203 10.123 6.077 1.00 0.00 C ATOM 0 H1 VAL A 1 6.296 13.019 4.749 1.00 0.00 H new ATOM 0 H2 VAL A 1 4.661 13.068 5.205 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.820 12.423 6.266 1.00 0.00 H new ATOM 0 HA VAL A 1 5.039 11.324 3.636 1.00 0.00 H new ATOM 0 HB VAL A 1 6.367 9.343 4.280 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.578 10.339 3.714 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.270 10.990 2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.918 11.959 4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.111 9.524 6.016 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.436 11.091 6.521 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.469 9.607 6.696 1.00 0.00 H new ATOM 19 N ARG A 2 3.781 9.309 4.838 1.00 0.00 N ATOM 20 CA ARG A 2 2.977 8.345 5.543 1.00 0.00 C ATOM 21 C ARG A 2 3.901 7.191 5.822 1.00 0.00 C ATOM 22 O ARG A 2 4.846 6.945 5.066 1.00 0.00 O ATOM 23 CB ARG A 2 1.793 7.716 4.754 1.00 0.00 C ATOM 24 CG ARG A 2 0.710 8.662 4.194 1.00 0.00 C ATOM 25 CD ARG A 2 1.108 9.414 2.912 1.00 0.00 C ATOM 26 NE ARG A 2 -0.136 9.753 2.137 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.828 10.925 2.274 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.430 11.888 3.155 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.936 11.127 1.501 1.00 0.00 N ATOM 0 H ARG A 2 3.962 9.060 3.865 1.00 0.00 H new ATOM 0 HA ARG A 2 2.545 8.871 6.394 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.210 7.154 3.918 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.301 6.996 5.408 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.190 8.081 3.993 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.454 9.392 4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.655 10.323 3.163 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.773 8.799 2.306 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.485 9.067 1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.400 11.742 3.729 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.963 12.754 3.239 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.233 10.411 0.838 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.467 11.994 1.587 1.00 0.00 H new ATOM 43 N ASP A 3 3.591 6.405 6.874 1.00 0.00 N ATOM 44 CA ASP A 3 4.054 5.047 6.992 1.00 0.00 C ATOM 45 C ASP A 3 2.716 4.406 7.047 1.00 0.00 C ATOM 46 O ASP A 3 1.865 4.867 7.813 1.00 0.00 O ATOM 47 CB ASP A 3 4.821 4.682 8.288 1.00 0.00 C ATOM 48 CG ASP A 3 6.028 5.601 8.461 1.00 0.00 C ATOM 49 OD1 ASP A 3 6.914 5.592 7.565 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.083 6.326 9.491 1.00 0.00 O ATOM 0 H ASP A 3 3.011 6.714 7.654 1.00 0.00 H new ATOM 0 HA ASP A 3 4.769 4.776 6.215 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.159 4.773 9.149 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.148 3.643 8.246 1.00 0.00 H new ATOM 55 N GLY A 4 2.447 3.423 6.173 1.00 0.00 N ATOM 56 CA GLY A 4 1.125 2.876 6.129 1.00 0.00 C ATOM 57 C GLY A 4 1.190 1.564 5.445 1.00 0.00 C ATOM 58 O GLY A 4 2.258 0.993 5.232 1.00 0.00 O ATOM 0 H GLY A 4 3.115 3.017 5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.728 2.760 7.137 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.453 3.549 5.597 1.00 0.00 H new ATOM 62 N TYR A 5 0.011 1.100 5.000 1.00 0.00 N ATOM 63 CA TYR A 5 -0.138 0.047 4.044 1.00 0.00 C ATOM 64 C TYR A 5 -0.361 0.846 2.800 1.00 0.00 C ATOM 65 O TYR A 5 -1.022 1.882 2.870 1.00 0.00 O ATOM 66 CB TYR A 5 -1.400 -0.817 4.300 1.00 0.00 C ATOM 67 CG TYR A 5 -1.146 -1.876 5.330 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.373 -3.001 5.013 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.709 -1.782 6.616 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.141 -4.003 5.963 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.487 -2.783 7.567 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.707 -3.901 7.242 1.00 0.00 C ATOM 73 OH TYR A 5 -0.504 -4.911 8.210 1.00 0.00 O ATOM 0 H TYR A 5 -0.881 1.476 5.321 1.00 0.00 H new ATOM 0 HA TYR A 5 0.700 -0.650 4.042 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.219 -0.177 4.630 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.717 -1.284 3.368 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.049 -3.096 4.023 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.319 -0.928 6.871 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.474 -4.854 5.711 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.917 -2.694 8.554 1.00 0.00 H new ATOM 0 HH TYR A 5 0.169 -5.545 7.885 1.00 0.00 H new ATOM 83 N ILE A 6 0.200 0.414 1.656 1.00 0.00 N ATOM 84 CA ILE A 6 -0.035 0.986 0.364 1.00 0.00 C ATOM 85 C ILE A 6 -1.206 0.231 -0.208 1.00 0.00 C ATOM 86 O ILE A 6 -1.394 -0.970 0.056 1.00 0.00 O ATOM 87 CB ILE A 6 1.198 0.967 -0.550 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.126 2.054 -1.648 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.489 -0.434 -1.120 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.320 2.033 -2.609 1.00 0.00 C ATOM 0 H ILE A 6 0.849 -0.372 1.630 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.256 2.050 0.449 1.00 0.00 H new ATOM 0 HB ILE A 6 2.053 1.219 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.207 1.921 -2.220 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.068 3.034 -1.175 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.371 -0.391 -1.759 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.669 -1.130 -0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.634 -0.774 -1.704 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.203 2.822 -3.352 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.241 2.196 -2.049 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.367 1.066 -3.110 1.00 0.00 H new ATOM 102 N ALA A 7 -1.999 0.966 -1.003 1.00 0.00 N ATOM 103 CA ALA A 7 -3.173 0.570 -1.692 1.00 0.00 C ATOM 104 C ALA A 7 -3.078 1.499 -2.836 1.00 0.00 C ATOM 105 O ALA A 7 -2.166 2.326 -2.863 1.00 0.00 O ATOM 106 CB ALA A 7 -4.466 0.852 -0.933 1.00 0.00 C ATOM 0 H ALA A 7 -1.786 1.948 -1.177 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.217 -0.500 -1.896 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.317 0.520 -1.528 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.455 0.316 0.016 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.551 1.922 -0.744 1.00 0.00 H new ATOM 112 N GLN A 8 -4.012 1.395 -3.789 1.00 0.00 N ATOM 113 CA GLN A 8 -4.108 2.290 -4.901 1.00 0.00 C ATOM 114 C GLN A 8 -4.946 3.440 -4.403 1.00 0.00 C ATOM 115 O GLN A 8 -5.702 3.243 -3.448 1.00 0.00 O ATOM 116 CB GLN A 8 -4.863 1.635 -6.084 1.00 0.00 C ATOM 117 CG GLN A 8 -4.148 0.381 -6.619 1.00 0.00 C ATOM 118 CD GLN A 8 -5.067 -0.365 -7.588 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.134 -0.020 -8.773 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.781 -1.406 -7.068 1.00 0.00 N ATOM 0 H GLN A 8 -4.726 0.666 -3.790 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.117 2.580 -5.250 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.870 1.366 -5.764 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.968 2.361 -6.890 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.225 0.665 -7.124 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.870 -0.272 -5.791 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.686 -1.647 -6.081 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.409 -1.943 -7.666 1.00 0.00 H new ATOM 129 N PRO A 9 -4.871 4.617 -5.017 1.00 0.00 N ATOM 130 CA PRO A 9 -5.805 5.693 -4.753 1.00 0.00 C ATOM 131 C PRO A 9 -7.211 5.255 -5.140 1.00 0.00 C ATOM 132 O PRO A 9 -7.398 4.950 -6.317 1.00 0.00 O ATOM 133 CB PRO A 9 -5.311 6.840 -5.642 1.00 0.00 C ATOM 134 CG PRO A 9 -3.792 6.638 -5.663 1.00 0.00 C ATOM 135 CD PRO A 9 -3.652 5.111 -5.659 1.00 0.00 C ATOM 0 HA PRO A 9 -5.850 5.984 -3.704 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.738 6.786 -6.643 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.582 7.813 -5.232 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.337 7.084 -6.548 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.312 7.090 -4.795 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.555 4.722 -6.672 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.763 4.798 -5.111 1.00 0.00 H new ATOM 143 N GLU A 10 -8.211 5.174 -4.226 1.00 0.00 N ATOM 144 CA GLU A 10 -8.156 5.511 -2.828 1.00 0.00 C ATOM 145 C GLU A 10 -8.749 4.342 -2.116 1.00 0.00 C ATOM 146 O GLU A 10 -9.944 4.081 -2.257 1.00 0.00 O ATOM 147 CB GLU A 10 -9.004 6.753 -2.466 1.00 0.00 C ATOM 148 CG GLU A 10 -8.519 8.078 -3.085 1.00 0.00 C ATOM 149 CD GLU A 10 -7.369 8.669 -2.272 1.00 0.00 C ATOM 150 OE1 GLU A 10 -6.348 7.961 -2.066 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.499 9.844 -1.842 1.00 0.00 O ATOM 0 H GLU A 10 -9.138 4.843 -4.494 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.125 5.736 -2.555 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.032 6.577 -2.783 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.018 6.860 -1.381 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.194 7.907 -4.111 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.344 8.789 -3.126 1.00 0.00 H new ATOM 158 N ASN A 11 -7.919 3.629 -1.318 1.00 0.00 N ATOM 159 CA ASN A 11 -8.347 2.602 -0.396 1.00 0.00 C ATOM 160 C ASN A 11 -8.924 1.430 -1.150 1.00 0.00 C ATOM 161 O ASN A 11 -9.904 0.819 -0.736 1.00 0.00 O ATOM 162 CB ASN A 11 -9.310 3.174 0.684 1.00 0.00 C ATOM 163 CG ASN A 11 -9.478 2.296 1.934 1.00 0.00 C ATOM 164 OD1 ASN A 11 -9.197 1.098 1.977 1.00 0.00 O ATOM 165 ND2 ASN A 11 -9.964 2.960 3.027 1.00 0.00 N ATOM 0 H ASN A 11 -6.909 3.772 -1.313 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.479 2.231 0.150 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.945 4.154 0.993 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.290 3.327 0.231 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.102 2.462 3.906 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.188 3.953 2.962 1.00 0.00 H new ATOM 172 N CYS A 12 -8.294 1.066 -2.282 1.00 0.00 N ATOM 173 CA CYS A 12 -8.586 -0.174 -2.959 1.00 0.00 C ATOM 174 C CYS A 12 -7.208 -0.712 -2.981 1.00 0.00 C ATOM 175 O CYS A 12 -6.309 -0.008 -3.431 1.00 0.00 O ATOM 176 CB CYS A 12 -9.075 -0.048 -4.428 1.00 0.00 C ATOM 177 SG CYS A 12 -10.875 -0.258 -4.644 1.00 0.00 S ATOM 0 H CYS A 12 -7.576 1.631 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.386 -0.738 -2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.787 0.931 -4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.559 -0.792 -5.035 1.00 0.00 H new ATOM 182 N VAL A 13 -6.979 -1.936 -2.456 1.00 0.00 N ATOM 183 CA VAL A 13 -5.644 -2.354 -2.092 1.00 0.00 C ATOM 184 C VAL A 13 -4.735 -2.582 -3.271 1.00 0.00 C ATOM 185 O VAL A 13 -5.138 -2.557 -4.436 1.00 0.00 O ATOM 186 CB VAL A 13 -5.575 -3.482 -1.070 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.239 -2.975 0.223 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.210 -4.775 -1.610 1.00 0.00 C ATOM 0 H VAL A 13 -7.705 -2.631 -2.284 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.248 -1.485 -1.567 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.540 -3.749 -0.858 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.208 -3.759 0.980 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.704 -2.098 0.587 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.276 -2.709 0.019 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.142 -5.557 -0.854 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.257 -4.593 -1.851 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.681 -5.092 -2.509 1.00 0.00 H new ATOM 198 N TYR A 14 -3.440 -2.762 -2.948 1.00 0.00 N ATOM 199 CA TYR A 14 -2.369 -2.965 -3.856 1.00 0.00 C ATOM 200 C TYR A 14 -1.933 -4.190 -3.151 1.00 0.00 C ATOM 201 O TYR A 14 -1.882 -4.150 -1.924 1.00 0.00 O ATOM 202 CB TYR A 14 -1.233 -1.909 -3.729 1.00 0.00 C ATOM 203 CG TYR A 14 -0.980 -1.121 -4.993 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.083 -1.686 -6.279 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.590 0.223 -4.886 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.824 -0.920 -7.423 1.00 0.00 C ATOM 207 CE2 TYR A 14 -0.342 0.995 -6.021 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.452 0.424 -7.293 1.00 0.00 C ATOM 209 OH TYR A 14 -0.193 1.212 -8.436 1.00 0.00 O ATOM 0 H TYR A 14 -3.128 -2.764 -1.977 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.608 -2.959 -4.919 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.484 -1.216 -2.926 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.312 -2.415 -3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.365 -2.723 -6.385 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.480 0.667 -3.908 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.911 -1.365 -8.403 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.065 2.034 -5.918 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.418 2.147 -8.247 1.00 0.00 H new ATOM 219 N HIS A 15 -1.691 -5.306 -3.852 1.00 0.00 N ATOM 220 CA HIS A 15 -1.467 -6.561 -3.180 1.00 0.00 C ATOM 221 C HIS A 15 0.015 -6.688 -2.999 1.00 0.00 C ATOM 222 O HIS A 15 0.726 -5.711 -2.788 1.00 0.00 O ATOM 223 CB HIS A 15 -2.069 -7.770 -3.937 1.00 0.00 C ATOM 224 CG HIS A 15 -3.574 -7.780 -3.890 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.356 -6.888 -4.571 1.00 0.00 N ATOM 226 CD2 HIS A 15 -4.402 -8.571 -3.169 1.00 0.00 C ATOM 227 CE1 HIS A 15 -5.626 -7.134 -4.269 1.00 0.00 C ATOM 228 NE2 HIS A 15 -5.680 -8.153 -3.423 1.00 0.00 N ATOM 0 H HIS A 15 -1.649 -5.351 -4.870 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.980 -6.567 -2.218 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.740 -7.746 -4.976 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.688 -8.694 -3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.109 -9.380 -2.516 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.478 -6.591 -4.651 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.530 -8.557 -3.028 1.00 0.00 H new ATOM 237 N CYS A 16 0.531 -7.916 -3.063 1.00 0.00 N ATOM 238 CA CYS A 16 1.883 -8.265 -2.812 1.00 0.00 C ATOM 239 C CYS A 16 1.856 -9.431 -3.729 1.00 0.00 C ATOM 240 O CYS A 16 0.774 -9.973 -3.972 1.00 0.00 O ATOM 241 CB CYS A 16 2.094 -8.733 -1.339 1.00 0.00 C ATOM 242 SG CYS A 16 3.627 -9.648 -0.955 1.00 0.00 S ATOM 0 H CYS A 16 -0.039 -8.725 -3.308 1.00 0.00 H new ATOM 0 HA CYS A 16 2.646 -7.498 -2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.059 -7.852 -0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.248 -9.363 -1.062 1.00 0.00 H new ATOM 247 N PHE A 17 3.023 -9.841 -4.251 1.00 0.00 N ATOM 248 CA PHE A 17 3.158 -11.085 -4.944 1.00 0.00 C ATOM 249 C PHE A 17 3.964 -11.837 -3.924 1.00 0.00 C ATOM 250 O PHE A 17 5.095 -11.389 -3.702 1.00 0.00 O ATOM 251 CB PHE A 17 3.949 -10.983 -6.274 1.00 0.00 C ATOM 252 CG PHE A 17 3.125 -10.257 -7.314 1.00 0.00 C ATOM 253 CD1 PHE A 17 1.946 -10.839 -7.814 1.00 0.00 C ATOM 254 CD2 PHE A 17 3.505 -8.989 -7.793 1.00 0.00 C ATOM 255 CE1 PHE A 17 1.145 -10.153 -8.735 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.707 -8.302 -8.716 1.00 0.00 C ATOM 257 CZ PHE A 17 1.522 -8.880 -9.182 1.00 0.00 C ATOM 0 H PHE A 17 3.887 -9.302 -4.192 1.00 0.00 H new ATOM 0 HA PHE A 17 2.206 -11.519 -5.250 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.888 -10.454 -6.108 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.204 -11.980 -6.632 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.656 -11.825 -7.484 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.423 -8.540 -7.444 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.235 -10.606 -9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.007 -7.326 -9.068 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.899 -8.346 -9.885 1.00 0.00 H new ATOM 267 N PRO A 18 3.451 -12.893 -3.264 1.00 0.00 N ATOM 268 CA PRO A 18 4.064 -13.473 -2.082 1.00 0.00 C ATOM 269 C PRO A 18 5.515 -13.868 -2.169 1.00 0.00 C ATOM 270 O PRO A 18 5.863 -14.878 -2.776 1.00 0.00 O ATOM 271 CB PRO A 18 3.185 -14.690 -1.796 1.00 0.00 C ATOM 272 CG PRO A 18 1.769 -14.198 -2.118 1.00 0.00 C ATOM 273 CD PRO A 18 1.994 -13.060 -3.129 1.00 0.00 C ATOM 0 HA PRO A 18 4.103 -12.717 -1.297 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.464 -15.541 -2.417 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.271 -15.011 -0.758 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.156 -14.994 -2.542 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.256 -13.843 -1.224 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.542 -13.302 -4.091 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.530 -12.137 -2.782 1.00 0.00 H new ATOM 281 N GLY A 19 6.352 -13.053 -1.519 1.00 0.00 N ATOM 282 CA GLY A 19 7.764 -13.145 -1.390 1.00 0.00 C ATOM 283 C GLY A 19 7.929 -11.748 -0.893 1.00 0.00 C ATOM 284 O GLY A 19 6.926 -11.107 -0.563 1.00 0.00 O ATOM 0 H GLY A 19 5.993 -12.235 -1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.092 -13.906 -0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.280 -13.341 -2.330 1.00 0.00 H new ATOM 288 N SER A 20 9.152 -11.195 -0.855 1.00 0.00 N ATOM 289 CA SER A 20 9.324 -9.788 -0.576 1.00 0.00 C ATOM 290 C SER A 20 9.035 -9.027 -1.848 1.00 0.00 C ATOM 291 O SER A 20 8.549 -7.891 -1.841 1.00 0.00 O ATOM 292 CB SER A 20 10.770 -9.505 -0.106 1.00 0.00 C ATOM 293 OG SER A 20 11.161 -10.486 0.855 1.00 0.00 O ATOM 0 H SER A 20 10.019 -11.707 -1.014 1.00 0.00 H new ATOM 0 HA SER A 20 8.646 -9.476 0.218 1.00 0.00 H new ATOM 0 HB2 SER A 20 11.450 -9.524 -0.957 1.00 0.00 H new ATOM 0 HB3 SER A 20 10.833 -8.508 0.330 1.00 0.00 H new ATOM 0 HG SER A 20 12.078 -10.307 1.151 1.00 0.00 H new ATOM 299 N SER A 21 9.309 -9.718 -2.975 1.00 0.00 N ATOM 300 CA SER A 21 9.382 -9.309 -4.343 1.00 0.00 C ATOM 301 C SER A 21 8.328 -8.333 -4.781 1.00 0.00 C ATOM 302 O SER A 21 8.642 -7.238 -5.264 1.00 0.00 O ATOM 303 CB SER A 21 9.303 -10.592 -5.210 1.00 0.00 C ATOM 304 OG SER A 21 9.953 -11.668 -4.529 1.00 0.00 O ATOM 0 H SER A 21 9.508 -10.716 -2.904 1.00 0.00 H new ATOM 0 HA SER A 21 10.320 -8.768 -4.467 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.262 -10.848 -5.406 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.777 -10.420 -6.177 1.00 0.00 H new ATOM 0 HG SER A 21 9.902 -12.480 -5.076 1.00 0.00 H new ATOM 310 N GLY A 22 7.039 -8.677 -4.641 1.00 0.00 N ATOM 311 CA GLY A 22 6.004 -7.885 -5.272 1.00 0.00 C ATOM 312 C GLY A 22 5.785 -6.586 -4.572 1.00 0.00 C ATOM 313 O GLY A 22 5.522 -5.567 -5.206 1.00 0.00 O ATOM 0 H GLY A 22 6.706 -9.480 -4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.276 -7.695 -6.310 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.072 -8.451 -5.285 1.00 0.00 H new ATOM 317 N CYS A 23 5.925 -6.589 -3.234 1.00 0.00 N ATOM 318 CA CYS A 23 5.707 -5.409 -2.436 1.00 0.00 C ATOM 319 C CYS A 23 6.932 -4.559 -2.529 1.00 0.00 C ATOM 320 O CYS A 23 6.813 -3.343 -2.617 1.00 0.00 O ATOM 321 CB CYS A 23 5.385 -5.748 -0.968 1.00 0.00 C ATOM 322 SG CYS A 23 5.087 -4.349 0.156 1.00 0.00 S ATOM 0 H CYS A 23 6.191 -7.413 -2.695 1.00 0.00 H new ATOM 0 HA CYS A 23 4.839 -4.874 -2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.503 -6.388 -0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.211 -6.335 -0.567 1.00 0.00 H new ATOM 327 N ASP A 24 8.135 -5.182 -2.572 1.00 0.00 N ATOM 328 CA ASP A 24 9.392 -4.495 -2.807 1.00 0.00 C ATOM 329 C ASP A 24 9.300 -3.717 -4.104 1.00 0.00 C ATOM 330 O ASP A 24 9.545 -2.512 -4.135 1.00 0.00 O ATOM 331 CB ASP A 24 10.594 -5.485 -2.852 1.00 0.00 C ATOM 332 CG ASP A 24 11.941 -4.761 -2.939 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.311 -4.084 -1.942 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.610 -4.872 -4.002 1.00 0.00 O ATOM 0 H ASP A 24 8.242 -6.188 -2.441 1.00 0.00 H new ATOM 0 HA ASP A 24 9.570 -3.811 -1.977 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.578 -6.113 -1.961 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.484 -6.148 -3.711 1.00 0.00 H new ATOM 339 N THR A 25 8.846 -4.393 -5.179 1.00 0.00 N ATOM 340 CA THR A 25 8.615 -3.778 -6.470 1.00 0.00 C ATOM 341 C THR A 25 7.615 -2.633 -6.368 1.00 0.00 C ATOM 342 O THR A 25 7.932 -1.511 -6.763 1.00 0.00 O ATOM 343 CB THR A 25 8.112 -4.772 -7.504 1.00 0.00 C ATOM 344 OG1 THR A 25 8.899 -5.964 -7.502 1.00 0.00 O ATOM 345 CG2 THR A 25 8.191 -4.168 -8.923 1.00 0.00 C ATOM 0 H THR A 25 8.632 -5.390 -5.159 1.00 0.00 H new ATOM 0 HA THR A 25 9.583 -3.396 -6.795 1.00 0.00 H new ATOM 0 HB THR A 25 7.080 -5.005 -7.242 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.646 -6.522 -6.737 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.827 -4.895 -9.649 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.577 -3.269 -8.970 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.226 -3.913 -9.153 1.00 0.00 H new ATOM 353 N LEU A 26 6.397 -2.889 -5.815 1.00 0.00 N ATOM 354 CA LEU A 26 5.302 -1.932 -5.744 1.00 0.00 C ATOM 355 C LEU A 26 5.680 -0.726 -4.951 1.00 0.00 C ATOM 356 O LEU A 26 5.440 0.413 -5.352 1.00 0.00 O ATOM 357 CB LEU A 26 4.044 -2.490 -5.036 1.00 0.00 C ATOM 358 CG LEU A 26 3.156 -3.375 -5.929 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.193 -4.181 -5.044 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.395 -2.548 -6.982 1.00 0.00 C ATOM 0 H LEU A 26 6.163 -3.792 -5.402 1.00 0.00 H new ATOM 0 HA LEU A 26 5.088 -1.699 -6.787 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.357 -3.069 -4.167 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.449 -1.655 -4.666 1.00 0.00 H new ATOM 0 HG LEU A 26 3.794 -4.064 -6.483 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.562 -4.810 -5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.765 -4.809 -4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.568 -3.497 -4.470 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.780 -3.211 -7.591 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.757 -1.820 -6.481 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.108 -2.027 -7.620 1.00 0.00 H new ATOM 372 N CYS A 27 6.292 -0.960 -3.778 1.00 0.00 N ATOM 373 CA CYS A 27 6.648 0.072 -2.847 1.00 0.00 C ATOM 374 C CYS A 27 7.690 0.933 -3.496 1.00 0.00 C ATOM 375 O CYS A 27 7.572 2.157 -3.456 1.00 0.00 O ATOM 376 CB CYS A 27 7.159 -0.499 -1.496 1.00 0.00 C ATOM 377 SG CYS A 27 7.010 0.657 -0.110 1.00 0.00 S ATOM 0 H CYS A 27 6.549 -1.896 -3.464 1.00 0.00 H new ATOM 0 HA CYS A 27 5.761 0.658 -2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.602 -1.406 -1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.205 -0.787 -1.606 1.00 0.00 H new ATOM 382 N LYS A 28 8.688 0.322 -4.186 1.00 0.00 N ATOM 383 CA LYS A 28 9.733 1.097 -4.820 1.00 0.00 C ATOM 384 C LYS A 28 9.211 1.879 -5.995 1.00 0.00 C ATOM 385 O LYS A 28 9.578 3.035 -6.180 1.00 0.00 O ATOM 386 CB LYS A 28 10.927 0.256 -5.337 1.00 0.00 C ATOM 387 CG LYS A 28 11.859 -0.244 -4.222 1.00 0.00 C ATOM 388 CD LYS A 28 13.046 -1.049 -4.775 1.00 0.00 C ATOM 389 CE LYS A 28 14.082 -1.439 -3.711 1.00 0.00 C ATOM 390 NZ LYS A 28 15.184 -2.219 -4.324 1.00 0.00 N ATOM 0 H LYS A 28 8.772 -0.688 -4.304 1.00 0.00 H new ATOM 0 HA LYS A 28 10.084 1.754 -4.024 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.544 -0.602 -5.890 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.505 0.856 -6.040 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.233 0.608 -3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.292 -0.865 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.669 -1.955 -5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.539 -0.464 -5.551 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.482 -0.542 -3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.604 -2.027 -2.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.877 -2.475 -3.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.799 -3.084 -4.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.650 -1.645 -5.056 1.00 0.00 H new ATOM 404 N GLU A 29 8.353 1.266 -6.845 1.00 0.00 N ATOM 405 CA GLU A 29 7.916 1.912 -8.066 1.00 0.00 C ATOM 406 C GLU A 29 6.954 3.046 -7.793 1.00 0.00 C ATOM 407 O GLU A 29 6.829 3.958 -8.610 1.00 0.00 O ATOM 408 CB GLU A 29 7.336 0.936 -9.126 1.00 0.00 C ATOM 409 CG GLU A 29 5.972 0.314 -8.788 1.00 0.00 C ATOM 410 CD GLU A 29 5.623 -0.784 -9.794 1.00 0.00 C ATOM 411 OE1 GLU A 29 5.557 -0.471 -11.013 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.413 -1.949 -9.359 1.00 0.00 O ATOM 0 H GLU A 29 7.964 0.335 -6.694 1.00 0.00 H new ATOM 0 HA GLU A 29 8.824 2.328 -8.503 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.246 1.469 -10.072 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.053 0.130 -9.281 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.994 -0.101 -7.780 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.201 1.084 -8.799 1.00 0.00 H new ATOM 419 N LYS A 30 6.267 3.037 -6.628 1.00 0.00 N ATOM 420 CA LYS A 30 5.445 4.155 -6.218 1.00 0.00 C ATOM 421 C LYS A 30 6.284 5.144 -5.455 1.00 0.00 C ATOM 422 O LYS A 30 6.233 6.339 -5.744 1.00 0.00 O ATOM 423 CB LYS A 30 4.219 3.730 -5.386 1.00 0.00 C ATOM 424 CG LYS A 30 3.203 2.872 -6.175 1.00 0.00 C ATOM 425 CD LYS A 30 2.225 3.647 -7.093 1.00 0.00 C ATOM 426 CE LYS A 30 2.703 4.014 -8.509 1.00 0.00 C ATOM 427 NZ LYS A 30 3.064 2.809 -9.293 1.00 0.00 N ATOM 0 H LYS A 30 6.278 2.259 -5.968 1.00 0.00 H new ATOM 0 HA LYS A 30 5.053 4.619 -7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.558 3.168 -4.516 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.716 4.622 -5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.757 2.160 -6.787 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.617 2.291 -5.462 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.316 3.053 -7.190 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.949 4.570 -6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.918 4.564 -9.027 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.566 4.677 -8.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.079 2.832 -9.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.852 1.956 -8.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.515 2.792 -10.176 1.00 0.00 H new ATOM 441 N GLY A 31 7.108 4.678 -4.490 1.00 0.00 N ATOM 442 CA GLY A 31 8.107 5.531 -3.891 1.00 0.00 C ATOM 443 C GLY A 31 7.979 5.514 -2.410 1.00 0.00 C ATOM 444 O GLY A 31 7.984 6.563 -1.771 1.00 0.00 O ATOM 0 H GLY A 31 7.087 3.725 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.103 5.195 -4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.994 6.550 -4.261 1.00 0.00 H new ATOM 448 N GLY A 32 7.886 4.311 -1.813 1.00 0.00 N ATOM 449 CA GLY A 32 8.092 4.117 -0.401 1.00 0.00 C ATOM 450 C GLY A 32 9.338 3.304 -0.376 1.00 0.00 C ATOM 451 O GLY A 32 9.615 2.570 -1.323 1.00 0.00 O ATOM 0 H GLY A 32 7.663 3.453 -2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.212 5.063 0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.256 3.596 0.065 1.00 0.00 H new ATOM 455 N THR A 33 10.155 3.436 0.679 1.00 0.00 N ATOM 456 CA THR A 33 11.479 2.874 0.693 1.00 0.00 C ATOM 457 C THR A 33 11.413 1.471 1.229 1.00 0.00 C ATOM 458 O THR A 33 11.733 0.517 0.525 1.00 0.00 O ATOM 459 CB THR A 33 12.424 3.738 1.512 1.00 0.00 C ATOM 460 OG1 THR A 33 11.747 4.287 2.642 1.00 0.00 O ATOM 461 CG2 THR A 33 12.916 4.885 0.603 1.00 0.00 C ATOM 0 H THR A 33 9.903 3.935 1.532 1.00 0.00 H new ATOM 0 HA THR A 33 11.872 2.844 -0.323 1.00 0.00 H new ATOM 0 HB THR A 33 13.259 3.137 1.873 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.369 4.839 3.160 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.598 5.525 1.162 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.435 4.468 -0.260 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.063 5.472 0.264 1.00 0.00 H new ATOM 469 N SER A 34 10.992 1.311 2.500 1.00 0.00 N ATOM 470 CA SER A 34 10.884 -0.002 3.088 1.00 0.00 C ATOM 471 C SER A 34 9.465 -0.411 2.881 1.00 0.00 C ATOM 472 O SER A 34 8.589 0.454 2.851 1.00 0.00 O ATOM 473 CB SER A 34 11.166 -0.030 4.606 1.00 0.00 C ATOM 474 OG SER A 34 12.437 0.544 4.878 1.00 0.00 O ATOM 0 H SER A 34 10.728 2.078 3.118 1.00 0.00 H new ATOM 0 HA SER A 34 11.621 -0.658 2.624 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.389 0.519 5.138 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.137 -1.057 4.970 1.00 0.00 H new ATOM 0 HG SER A 34 12.606 0.523 5.843 1.00 0.00 H new ATOM 480 N GLY A 35 9.197 -1.726 2.758 1.00 0.00 N ATOM 481 CA GLY A 35 7.862 -2.207 2.623 1.00 0.00 C ATOM 482 C GLY A 35 8.064 -3.654 2.849 1.00 0.00 C ATOM 483 O GLY A 35 9.217 -4.093 2.865 1.00 0.00 O ATOM 0 H GLY A 35 9.910 -2.455 2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.187 -1.765 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.445 -1.997 1.638 1.00 0.00 H new ATOM 487 N HIS A 36 6.972 -4.422 3.058 1.00 0.00 N ATOM 488 CA HIS A 36 7.018 -5.828 3.329 1.00 0.00 C ATOM 489 C HIS A 36 5.569 -6.168 3.215 1.00 0.00 C ATOM 490 O HIS A 36 4.754 -5.254 3.082 1.00 0.00 O ATOM 491 CB HIS A 36 7.543 -6.226 4.738 1.00 0.00 C ATOM 492 CG HIS A 36 6.828 -5.583 5.902 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.690 -5.948 6.540 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 7.306 -4.469 6.542 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 5.494 -5.058 7.559 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 6.486 -4.178 7.543 1.00 0.00 N flip ATOM 0 H HIS A 36 6.024 -4.047 3.037 1.00 0.00 H new ATOM 0 HA HIS A 36 7.709 -6.345 2.664 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.470 -7.309 4.842 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.601 -5.971 4.798 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.198 -3.922 6.276 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.671 -5.070 8.258 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.600 -3.402 8.195 1.00 0.00 H new ATOM 505 N CYS A 37 5.202 -7.468 3.262 1.00 0.00 N ATOM 506 CA CYS A 37 3.827 -7.886 3.118 1.00 0.00 C ATOM 507 C CYS A 37 3.462 -8.441 4.450 1.00 0.00 C ATOM 508 O CYS A 37 4.314 -9.030 5.111 1.00 0.00 O ATOM 509 CB CYS A 37 3.629 -9.000 2.055 1.00 0.00 C ATOM 510 SG CYS A 37 4.493 -8.571 0.518 1.00 0.00 S ATOM 0 H CYS A 37 5.859 -8.236 3.400 1.00 0.00 H new ATOM 0 HA CYS A 37 3.218 -7.043 2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.006 -9.948 2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.566 -9.136 1.856 1.00 0.00 H new ATOM 515 N GLY A 38 2.203 -8.262 4.888 1.00 0.00 N ATOM 516 CA GLY A 38 1.784 -8.770 6.164 1.00 0.00 C ATOM 517 C GLY A 38 0.503 -8.081 6.469 1.00 0.00 C ATOM 518 O GLY A 38 0.501 -6.996 7.048 1.00 0.00 O ATOM 0 H GLY A 38 1.478 -7.770 4.366 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.649 -9.851 6.130 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.531 -8.566 6.931 1.00 0.00 H new ATOM 522 N PHE A 39 -0.629 -8.690 6.061 1.00 0.00 N ATOM 523 CA PHE A 39 -1.952 -8.200 6.295 1.00 0.00 C ATOM 524 C PHE A 39 -2.708 -9.374 5.745 1.00 0.00 C ATOM 525 O PHE A 39 -2.040 -10.281 5.244 1.00 0.00 O ATOM 526 CB PHE A 39 -2.270 -6.922 5.473 1.00 0.00 C ATOM 527 CG PHE A 39 -3.482 -6.174 5.952 1.00 0.00 C ATOM 528 CD1 PHE A 39 -3.660 -5.864 7.314 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.423 -5.701 5.022 1.00 0.00 C ATOM 530 CE1 PHE A 39 -4.747 -5.086 7.732 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.500 -4.911 5.437 1.00 0.00 C ATOM 532 CZ PHE A 39 -5.660 -4.599 6.790 1.00 0.00 C ATOM 0 H PHE A 39 -0.618 -9.568 5.542 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.162 -7.907 7.324 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.408 -6.256 5.507 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.416 -7.201 4.429 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -2.952 -6.229 8.043 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.314 -5.950 3.977 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.880 -4.862 8.780 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.209 -4.542 4.711 1.00 0.00 H new ATOM 0 HZ PHE A 39 -6.488 -3.982 7.108 1.00 0.00 H new ATOM 542 N LYS A 40 -4.063 -9.366 5.823 1.00 0.00 N ATOM 543 CA LYS A 40 -4.973 -10.301 5.188 1.00 0.00 C ATOM 544 C LYS A 40 -6.316 -9.980 5.802 1.00 0.00 C ATOM 545 O LYS A 40 -7.010 -10.862 6.305 1.00 0.00 O ATOM 546 CB LYS A 40 -4.654 -11.826 5.369 1.00 0.00 C ATOM 547 CG LYS A 40 -4.023 -12.506 4.133 1.00 0.00 C ATOM 548 CD LYS A 40 -5.000 -12.685 2.958 1.00 0.00 C ATOM 549 CE LYS A 40 -4.380 -13.351 1.717 1.00 0.00 C ATOM 550 NZ LYS A 40 -3.926 -14.733 2.007 1.00 0.00 N ATOM 0 H LYS A 40 -4.559 -8.659 6.366 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.907 -10.171 4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.978 -11.944 6.216 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.576 -12.348 5.623 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.172 -11.913 3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.637 -13.483 4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.847 -13.284 3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.392 -11.708 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.112 -13.370 0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.536 -12.756 1.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.592 -15.180 1.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.150 -14.705 2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.717 -15.284 2.396 1.00 0.00 H new ATOM 564 N VAL A 41 -6.722 -8.691 5.824 1.00 0.00 N ATOM 565 CA VAL A 41 -7.911 -8.282 6.522 1.00 0.00 C ATOM 566 C VAL A 41 -8.608 -7.330 5.590 1.00 0.00 C ATOM 567 O VAL A 41 -7.969 -6.521 4.919 1.00 0.00 O ATOM 568 CB VAL A 41 -7.599 -7.609 7.859 1.00 0.00 C ATOM 569 CG1 VAL A 41 -8.885 -7.203 8.612 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.755 -8.584 8.706 1.00 0.00 C ATOM 0 H VAL A 41 -6.226 -7.931 5.358 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.530 -9.143 6.774 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.043 -6.690 7.675 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.619 -6.728 9.557 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.458 -6.504 8.003 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.487 -8.090 8.809 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.521 -8.123 9.666 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.318 -9.503 8.872 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.829 -8.816 8.179 1.00 0.00 H new ATOM 580 N GLY A 42 -9.955 -7.406 5.511 1.00 0.00 N ATOM 581 CA GLY A 42 -10.777 -6.341 4.982 1.00 0.00 C ATOM 582 C GLY A 42 -10.953 -6.474 3.507 1.00 0.00 C ATOM 583 O GLY A 42 -12.063 -6.640 3.007 1.00 0.00 O ATOM 0 H GLY A 42 -10.487 -8.220 5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.752 -6.355 5.469 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.320 -5.378 5.211 1.00 0.00 H new ATOM 587 N HIS A 43 -9.835 -6.366 2.770 1.00 0.00 N ATOM 588 CA HIS A 43 -9.828 -6.403 1.331 1.00 0.00 C ATOM 589 C HIS A 43 -9.239 -7.726 0.968 1.00 0.00 C ATOM 590 O HIS A 43 -9.807 -8.500 0.201 1.00 0.00 O ATOM 591 CB HIS A 43 -8.929 -5.308 0.718 1.00 0.00 C ATOM 592 CG HIS A 43 -9.348 -3.898 1.038 1.00 0.00 C ATOM 593 ND1 HIS A 43 -10.053 -3.111 0.165 1.00 0.00 N ATOM 594 CD2 HIS A 43 -9.024 -3.118 2.097 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.138 -1.889 0.676 1.00 0.00 C ATOM 596 NE2 HIS A 43 -9.522 -1.870 1.851 1.00 0.00 N ATOM 0 H HIS A 43 -8.908 -6.250 3.180 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.840 -6.246 0.957 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -7.908 -5.457 1.068 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.916 -5.432 -0.365 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -8.474 -3.426 2.974 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.629 -1.047 0.211 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -9.435 -1.061 2.466 1.00 0.00 H new ATOM 605 N GLY A 44 -8.057 -8.012 1.534 1.00 0.00 N ATOM 606 CA GLY A 44 -7.278 -9.162 1.239 1.00 0.00 C ATOM 607 C GLY A 44 -6.059 -8.671 1.920 1.00 0.00 C ATOM 608 O GLY A 44 -6.179 -7.920 2.890 1.00 0.00 O ATOM 0 H GLY A 44 -7.625 -7.408 2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.677 -10.082 1.665 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.143 -9.337 0.172 1.00 0.00 H new ATOM 612 N LEU A 45 -4.865 -9.021 1.413 1.00 0.00 N ATOM 613 CA LEU A 45 -3.633 -8.448 1.893 1.00 0.00 C ATOM 614 C LEU A 45 -3.406 -7.141 1.190 1.00 0.00 C ATOM 615 O LEU A 45 -4.050 -6.872 0.176 1.00 0.00 O ATOM 616 CB LEU A 45 -2.457 -9.465 1.905 1.00 0.00 C ATOM 617 CG LEU A 45 -1.297 -9.386 0.884 1.00 0.00 C ATOM 618 CD1 LEU A 45 -0.299 -10.536 1.167 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.777 -9.465 -0.581 1.00 0.00 C ATOM 0 H LEU A 45 -4.745 -9.705 0.666 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.703 -8.206 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.007 -9.415 2.897 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.898 -10.457 1.805 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.818 -8.414 1.006 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.523 -10.489 0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.094 -10.436 2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.810 -11.494 1.069 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.918 -9.404 -1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.297 -10.409 -0.743 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.456 -8.637 -0.787 1.00 0.00 H new ATOM 631 N ALA A 46 -2.517 -6.280 1.726 1.00 0.00 N ATOM 632 CA ALA A 46 -2.226 -4.983 1.190 1.00 0.00 C ATOM 633 C ALA A 46 -0.761 -4.973 1.430 1.00 0.00 C ATOM 634 O ALA A 46 -0.293 -5.878 2.127 1.00 0.00 O ATOM 635 CB ALA A 46 -2.870 -3.794 1.928 1.00 0.00 C ATOM 0 H ALA A 46 -1.980 -6.497 2.566 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.593 -4.856 0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.583 -2.863 1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.955 -3.896 1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.528 -3.780 2.963 1.00 0.00 H new ATOM 641 N CYS A 47 0.000 -3.999 0.882 1.00 0.00 N ATOM 642 CA CYS A 47 1.457 -4.099 0.932 1.00 0.00 C ATOM 643 C CYS A 47 1.856 -3.037 1.901 1.00 0.00 C ATOM 644 O CYS A 47 1.224 -1.994 1.927 1.00 0.00 O ATOM 645 CB CYS A 47 2.077 -3.964 -0.500 1.00 0.00 C ATOM 646 SG CYS A 47 3.714 -3.187 -0.762 1.00 0.00 S ATOM 0 H CYS A 47 -0.363 -3.167 0.418 1.00 0.00 H new ATOM 0 HA CYS A 47 1.830 -5.067 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.133 -4.969 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.361 -3.407 -1.104 1.00 0.00 H new ATOM 651 N TRP A 48 2.857 -3.253 2.783 1.00 0.00 N ATOM 652 CA TRP A 48 3.228 -2.266 3.785 1.00 0.00 C ATOM 653 C TRP A 48 4.247 -1.373 3.131 1.00 0.00 C ATOM 654 O TRP A 48 4.966 -1.847 2.253 1.00 0.00 O ATOM 655 CB TRP A 48 3.797 -2.901 5.096 1.00 0.00 C ATOM 656 CG TRP A 48 4.292 -1.922 6.147 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.545 -1.394 6.271 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.472 -1.241 7.115 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.552 -0.396 7.208 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.283 -0.264 7.727 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.131 -1.378 7.454 1.00 0.00 C ATOM 662 CZ2 TRP A 48 3.760 0.620 8.668 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.607 -0.515 8.430 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.408 0.476 9.020 1.00 0.00 C ATOM 0 H TRP A 48 3.414 -4.107 2.810 1.00 0.00 H new ATOM 0 HA TRP A 48 2.344 -1.714 4.106 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.020 -3.522 5.543 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.620 -3.564 4.828 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.409 -1.718 5.709 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.364 0.159 7.478 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.511 -2.125 6.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.373 1.390 9.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.575 -0.615 8.731 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.977 1.138 9.756 1.00 0.00 H new ATOM 675 N CYS A 49 4.324 -0.077 3.528 1.00 0.00 N ATOM 676 CA CYS A 49 5.327 0.817 3.015 1.00 0.00 C ATOM 677 C CYS A 49 5.622 1.797 4.108 1.00 0.00 C ATOM 678 O CYS A 49 4.715 2.298 4.773 1.00 0.00 O ATOM 679 CB CYS A 49 4.894 1.641 1.778 1.00 0.00 C ATOM 680 SG CYS A 49 5.011 0.727 0.217 1.00 0.00 S ATOM 0 H CYS A 49 3.690 0.348 4.204 1.00 0.00 H new ATOM 0 HA CYS A 49 6.173 0.204 2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 49 3.866 1.975 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.514 2.535 1.713 1.00 0.00 H new ATOM 685 N ASN A 50 6.919 2.114 4.289 1.00 0.00 N ATOM 686 CA ASN A 50 7.352 3.182 5.150 1.00 0.00 C ATOM 687 C ASN A 50 7.826 4.238 4.213 1.00 0.00 C ATOM 688 O ASN A 50 8.554 3.946 3.263 1.00 0.00 O ATOM 689 CB ASN A 50 8.562 2.887 6.080 1.00 0.00 C ATOM 690 CG ASN A 50 8.130 2.129 7.339 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.865 0.923 7.295 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.068 2.839 8.502 1.00 0.00 N ATOM 0 H ASN A 50 7.684 1.621 3.830 1.00 0.00 H new ATOM 0 HA ASN A 50 6.517 3.416 5.810 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.305 2.301 5.538 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.041 3.824 6.364 1.00 0.00 H new ATOM 0 HD21 ASN A 50 7.797 2.375 9.369 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.293 3.834 8.505 1.00 0.00 H new ATOM 699 N ALA A 51 7.439 5.494 4.520 1.00 0.00 N ATOM 700 CA ALA A 51 7.944 6.704 3.934 1.00 0.00 C ATOM 701 C ALA A 51 7.439 6.861 2.539 1.00 0.00 C ATOM 702 O ALA A 51 8.220 7.037 1.608 1.00 0.00 O ATOM 703 CB ALA A 51 9.476 6.892 3.997 1.00 0.00 C ATOM 0 H ALA A 51 6.725 5.676 5.225 1.00 0.00 H new ATOM 0 HA ALA A 51 7.553 7.502 4.565 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.746 7.837 3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 51 9.799 6.900 5.038 1.00 0.00 H new ATOM 0 HB3 ALA A 51 9.965 6.072 3.471 1.00 0.00 H new ATOM 709 N LEU A 52 6.096 6.849 2.388 1.00 0.00 N ATOM 710 CA LEU A 52 5.475 7.197 1.135 1.00 0.00 C ATOM 711 C LEU A 52 5.256 8.675 1.248 1.00 0.00 C ATOM 712 O LEU A 52 4.777 9.103 2.299 1.00 0.00 O ATOM 713 CB LEU A 52 4.091 6.551 0.886 1.00 0.00 C ATOM 714 CG LEU A 52 4.171 5.055 0.516 1.00 0.00 C ATOM 715 CD1 LEU A 52 2.811 4.374 0.681 1.00 0.00 C ATOM 716 CD2 LEU A 52 4.695 4.813 -0.910 1.00 0.00 C ATOM 0 H LEU A 52 5.441 6.600 3.129 1.00 0.00 H new ATOM 0 HA LEU A 52 6.110 6.856 0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.479 6.664 1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.586 7.090 0.084 1.00 0.00 H new ATOM 0 HG LEU A 52 4.889 4.616 1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.897 3.321 0.413 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.484 4.460 1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.082 4.856 0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.728 3.742 -1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.032 5.295 -1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.697 5.230 -1.005 1.00 0.00 H new ATOM 728 N PRO A 53 5.588 9.498 0.269 1.00 0.00 N ATOM 729 CA PRO A 53 5.353 10.927 0.322 1.00 0.00 C ATOM 730 C PRO A 53 3.882 11.216 0.193 1.00 0.00 C ATOM 731 O PRO A 53 3.088 10.313 -0.071 1.00 0.00 O ATOM 732 CB PRO A 53 6.141 11.472 -0.880 1.00 0.00 C ATOM 733 CG PRO A 53 6.173 10.318 -1.889 1.00 0.00 C ATOM 734 CD PRO A 53 6.158 9.072 -1.010 1.00 0.00 C ATOM 0 HA PRO A 53 5.667 11.383 1.261 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.657 12.353 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.148 11.770 -0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 53 5.313 10.347 -2.558 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.065 10.357 -2.514 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.559 8.281 -1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.164 8.674 -0.877 1.00 0.00 H new ATOM 742 N ASP A 54 3.512 12.494 0.385 1.00 0.00 N ATOM 743 CA ASP A 54 2.156 12.966 0.522 1.00 0.00 C ATOM 744 C ASP A 54 1.301 12.722 -0.694 1.00 0.00 C ATOM 745 O ASP A 54 0.077 12.746 -0.608 1.00 0.00 O ATOM 746 CB ASP A 54 2.129 14.499 0.744 1.00 0.00 C ATOM 747 CG ASP A 54 2.798 14.923 2.055 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.116 14.044 2.899 1.00 0.00 O ATOM 749 OD2 ASP A 54 2.989 16.156 2.227 1.00 0.00 O ATOM 0 H ASP A 54 4.196 13.248 0.449 1.00 0.00 H new ATOM 0 HA ASP A 54 1.759 12.407 1.370 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.630 14.991 -0.090 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.095 14.843 0.742 1.00 0.00 H new ATOM 754 N ASN A 55 1.921 12.502 -1.872 1.00 0.00 N ATOM 755 CA ASN A 55 1.210 12.424 -3.127 1.00 0.00 C ATOM 756 C ASN A 55 0.630 11.052 -3.348 1.00 0.00 C ATOM 757 O ASN A 55 -0.059 10.836 -4.345 1.00 0.00 O ATOM 758 CB ASN A 55 2.099 12.784 -4.353 1.00 0.00 C ATOM 759 CG ASN A 55 3.391 11.954 -4.377 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.296 12.248 -3.588 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.460 10.915 -5.258 1.00 0.00 N ATOM 0 H ASN A 55 2.929 12.376 -1.960 1.00 0.00 H new ATOM 0 HA ASN A 55 0.411 13.161 -3.050 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.539 12.613 -5.272 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.348 13.845 -4.324 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.294 10.329 -5.291 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.678 10.724 -5.884 1.00 0.00 H new ATOM 768 N VAL A 56 0.906 10.085 -2.449 1.00 0.00 N ATOM 769 CA VAL A 56 0.481 8.722 -2.632 1.00 0.00 C ATOM 770 C VAL A 56 -0.730 8.547 -1.759 1.00 0.00 C ATOM 771 O VAL A 56 -0.696 8.822 -0.560 1.00 0.00 O ATOM 772 CB VAL A 56 1.563 7.709 -2.259 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.224 6.340 -2.891 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.936 8.247 -2.731 1.00 0.00 C ATOM 0 H VAL A 56 1.428 10.247 -1.588 1.00 0.00 H new ATOM 0 HA VAL A 56 0.263 8.537 -3.684 1.00 0.00 H new ATOM 0 HB VAL A 56 1.609 7.569 -1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.995 5.616 -2.626 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.259 5.996 -2.518 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.179 6.441 -3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.716 7.532 -2.470 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.920 8.388 -3.812 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.140 9.201 -2.244 1.00 0.00 H new ATOM 784 N GLY A 57 -1.845 8.068 -2.339 1.00 0.00 N ATOM 785 CA GLY A 57 -3.044 7.778 -1.605 1.00 0.00 C ATOM 786 C GLY A 57 -2.986 6.304 -1.429 1.00 0.00 C ATOM 787 O GLY A 57 -2.369 5.620 -2.245 1.00 0.00 O ATOM 0 H GLY A 57 -1.918 7.877 -3.338 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -3.065 8.297 -0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.935 8.083 -2.153 1.00 0.00 H new ATOM 791 N ILE A 58 -3.544 5.810 -0.313 1.00 0.00 N ATOM 792 CA ILE A 58 -3.223 4.523 0.234 1.00 0.00 C ATOM 793 C ILE A 58 -4.512 4.087 0.865 1.00 0.00 C ATOM 794 O ILE A 58 -5.580 4.429 0.355 1.00 0.00 O ATOM 795 CB ILE A 58 -2.061 4.604 1.233 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.231 5.676 2.339 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.763 4.874 0.448 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.232 5.501 3.486 1.00 0.00 C ATOM 0 H ILE A 58 -4.242 6.319 0.230 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.871 3.811 -0.512 1.00 0.00 H new ATOM 0 HB ILE A 58 -2.032 3.649 1.757 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.107 6.667 1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.245 5.627 2.735 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.076 4.935 1.142 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.590 4.063 -0.260 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.855 5.815 -0.094 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.396 6.278 4.233 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.372 4.522 3.944 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.216 5.578 3.099 1.00 0.00 H new ATOM 810 N ILE A 59 -4.454 3.330 1.993 1.00 0.00 N ATOM 811 CA ILE A 59 -5.596 3.047 2.841 1.00 0.00 C ATOM 812 C ILE A 59 -5.897 4.365 3.528 1.00 0.00 C ATOM 813 O ILE A 59 -5.029 4.929 4.188 1.00 0.00 O ATOM 814 CB ILE A 59 -5.359 1.967 3.905 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.384 0.845 3.462 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.725 1.404 4.352 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.822 -0.020 2.283 1.00 0.00 C ATOM 0 H ILE A 59 -3.590 2.902 2.326 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.407 2.654 2.228 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.856 2.438 4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.429 1.305 3.210 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.207 0.191 4.316 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.571 0.635 5.109 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.331 2.208 4.770 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.239 0.971 3.494 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.054 -0.765 2.073 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.758 -0.522 2.528 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.967 0.609 1.404 1.00 0.00 H new ATOM 829 N VAL A 60 -7.100 4.928 3.307 1.00 0.00 N ATOM 830 CA VAL A 60 -7.351 6.323 3.522 1.00 0.00 C ATOM 831 C VAL A 60 -8.805 6.488 3.825 1.00 0.00 C ATOM 832 O VAL A 60 -9.591 5.579 3.552 1.00 0.00 O ATOM 833 CB VAL A 60 -6.847 7.162 2.337 1.00 0.00 C ATOM 834 CG1 VAL A 60 -7.931 7.700 1.372 1.00 0.00 C ATOM 835 CG2 VAL A 60 -5.819 8.187 2.856 1.00 0.00 C ATOM 0 H VAL A 60 -7.912 4.408 2.974 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.791 6.700 4.378 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.331 6.496 1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -7.457 8.276 0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -8.478 6.864 0.937 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.622 8.340 1.921 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.454 8.789 2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.292 8.836 3.593 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -4.983 7.662 3.318 1.00 0.00 H new ATOM 845 N GLU A 61 -9.159 7.656 4.416 1.00 0.00 N ATOM 846 CA GLU A 61 -10.447 8.027 4.939 1.00 0.00 C ATOM 847 C GLU A 61 -10.582 7.340 6.271 1.00 0.00 C ATOM 848 O GLU A 61 -9.855 7.657 7.207 1.00 0.00 O ATOM 849 CB GLU A 61 -11.630 7.829 3.952 1.00 0.00 C ATOM 850 CG GLU A 61 -12.966 8.469 4.379 1.00 0.00 C ATOM 851 CD GLU A 61 -13.931 8.528 3.194 1.00 0.00 C ATOM 852 OE1 GLU A 61 -13.567 9.156 2.163 1.00 0.00 O ATOM 853 OE2 GLU A 61 -15.047 7.957 3.307 1.00 0.00 O ATOM 0 H GLU A 61 -8.478 8.406 4.536 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.503 9.106 5.085 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.344 8.239 2.983 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.788 6.760 3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.410 7.892 5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.789 9.474 4.763 1.00 0.00 H new ATOM 860 N GLY A 62 -11.494 6.372 6.377 1.00 0.00 N ATOM 861 CA GLY A 62 -11.782 5.658 7.583 1.00 0.00 C ATOM 862 C GLY A 62 -13.003 4.966 7.116 1.00 0.00 C ATOM 863 O GLY A 62 -14.101 5.199 7.611 1.00 0.00 O ATOM 0 H GLY A 62 -12.062 6.067 5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.987 4.971 7.873 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -11.963 6.314 8.435 1.00 0.00 H new ATOM 867 N GLU A 63 -12.838 4.165 6.049 1.00 0.00 N ATOM 868 CA GLU A 63 -13.918 3.713 5.244 1.00 0.00 C ATOM 869 C GLU A 63 -13.174 2.708 4.432 1.00 0.00 C ATOM 870 O GLU A 63 -12.058 2.330 4.796 1.00 0.00 O ATOM 871 CB GLU A 63 -14.502 4.822 4.324 1.00 0.00 C ATOM 872 CG GLU A 63 -15.927 4.576 3.782 1.00 0.00 C ATOM 873 CD GLU A 63 -16.921 4.461 4.938 1.00 0.00 C ATOM 874 OE1 GLU A 63 -17.102 5.476 5.662 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.511 3.361 5.106 1.00 0.00 O ATOM 0 H GLU A 63 -11.927 3.825 5.742 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.785 3.362 5.803 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.503 5.761 4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.830 4.953 3.476 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.219 5.393 3.122 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.944 3.663 3.186 1.00 0.00 H new ATOM 882 N LYS A 64 -13.765 2.310 3.298 1.00 0.00 N ATOM 883 CA LYS A 64 -13.235 1.343 2.384 1.00 0.00 C ATOM 884 C LYS A 64 -12.949 2.152 1.152 1.00 0.00 C ATOM 885 O LYS A 64 -12.570 3.321 1.238 1.00 0.00 O ATOM 886 CB LYS A 64 -14.223 0.172 2.114 1.00 0.00 C ATOM 887 CG LYS A 64 -13.558 -1.143 1.653 1.00 0.00 C ATOM 888 CD LYS A 64 -14.565 -2.159 1.089 1.00 0.00 C ATOM 889 CE LYS A 64 -13.927 -3.469 0.608 1.00 0.00 C ATOM 890 NZ LYS A 64 -13.439 -4.281 1.744 1.00 0.00 N ATOM 0 H LYS A 64 -14.666 2.682 2.997 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.348 0.841 2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -14.790 -0.024 3.024 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -14.938 0.487 1.354 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.811 -0.919 0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.030 -1.592 2.495 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -15.304 -2.387 1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.101 -1.701 0.257 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.657 -4.042 0.036 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.099 -3.246 -0.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -12.983 -5.144 1.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.750 -3.729 2.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.240 -4.542 2.354 1.00 0.00 H new ATOM 904 N CYS A 65 -13.114 1.531 -0.025 1.00 0.00 N ATOM 905 CA CYS A 65 -12.691 2.031 -1.304 1.00 0.00 C ATOM 906 C CYS A 65 -13.682 3.035 -1.797 1.00 0.00 C ATOM 907 O CYS A 65 -14.884 2.922 -1.554 1.00 0.00 O ATOM 908 CB CYS A 65 -12.524 0.900 -2.357 1.00 0.00 C ATOM 909 SG CYS A 65 -11.710 1.429 -3.902 1.00 0.00 S ATOM 0 H CYS A 65 -13.571 0.622 -0.094 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.714 2.495 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.945 0.089 -1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -13.507 0.495 -2.598 1.00 0.00 H new ATOM 914 N HIS A 66 -13.162 4.043 -2.515 1.00 0.00 N ATOM 915 CA HIS A 66 -13.951 5.033 -3.164 1.00 0.00 C ATOM 916 C HIS A 66 -13.025 5.374 -4.285 1.00 0.00 C ATOM 917 O HIS A 66 -11.868 4.945 -4.264 1.00 0.00 O ATOM 918 CB HIS A 66 -14.306 6.269 -2.293 1.00 0.00 C ATOM 919 CG HIS A 66 -13.151 6.937 -1.589 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.422 6.336 -0.596 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.641 8.178 -1.758 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.496 7.189 -0.180 1.00 0.00 C ATOM 923 NE2 HIS A 66 -11.610 8.318 -0.870 1.00 0.00 N ATOM 0 H HIS A 66 -12.159 4.171 -2.647 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.946 4.688 -3.444 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.795 7.008 -2.928 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -15.035 5.962 -1.542 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.984 8.921 -2.463 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.768 6.997 0.594 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -11.028 9.148 -0.757 1.00 0.00 H new ATOM 932 N SER A 67 -13.510 6.118 -5.299 1.00 0.00 N ATOM 933 CA SER A 67 -12.817 6.387 -6.533 1.00 0.00 C ATOM 934 C SER A 67 -11.693 7.436 -6.362 1.00 0.00 C ATOM 935 O SER A 67 -11.692 8.478 -7.024 1.00 0.00 O ATOM 936 CB SER A 67 -13.816 6.931 -7.578 1.00 0.00 C ATOM 937 OG SER A 67 -14.986 6.114 -7.604 1.00 0.00 O ATOM 0 H SER A 67 -14.431 6.555 -5.260 1.00 0.00 H new ATOM 0 HA SER A 67 -12.370 5.447 -6.857 1.00 0.00 H new ATOM 0 HB2 SER A 67 -14.085 7.959 -7.336 1.00 0.00 H new ATOM 0 HB3 SER A 67 -13.351 6.947 -8.564 1.00 0.00 H new ATOM 0 HG SER A 67 -15.616 6.466 -8.267 1.00 0.00 H new HETATM 943 N NH2 A 68 -10.723 7.144 -5.458 1.00 0.00 N TER 946 NH2 A 68