USER MOD reduce.3.24.130724 H: found=0, std=0, add=533, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 533 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: 1 68 ASN :FLIP amide:sc= -0.234 F(o=-8.4,f=-4.7) USER MOD Set 1.2: 1 83 HIS :FLIP no HD1:sc= -4.44 F(o=-11!,f=-4.7) USER MOD Single : 1 7 ASN : amide:sc= -2.34 K(o=-2.3,f=-2.9) USER MOD Single : 1 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 12 GLN : amide:sc= -2.62 K(o=-2.6,f=-4.7!) USER MOD Single : 1 20 SER OG : rot 180:sc= 0 USER MOD Single : 1 23 ASN : amide:sc= -0.0597 K(o=-0.06,f=-1.4!) USER MOD Single : 1 25 GLN : amide:sc= -0.188 X(o=-0.19,f=0) USER MOD Single : 1 30 ASN :FLIP amide:sc= -0.726 F(o=-5.5!,f=-0.73) USER MOD Single : 1 33 THR OG1 : rot -33:sc= 0.0252 USER MOD Single : 1 35 LYS NZ :NH3+ -178:sc= 0.0628 (180deg=0.0622) USER MOD Single : 1 37 THR OG1 : rot 178:sc= 1.26 USER MOD Single : 1 40 SER OG : rot -153:sc= 0.129 USER MOD Single : 1 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 43 ASN : amide:sc= -3.98 K(o=-4,f=-5.7!) USER MOD Single : 1 44 TYR OH : rot 180:sc= 0 USER MOD Single : 1 50 GLN : amide:sc= -0.188 X(o=-0.19,f=0) USER MOD Single : 1 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 58 THR OG1 : rot 72:sc= 0.97 USER MOD Single : 1 71 TYR OH : rot 180:sc= 0 USER MOD Single : 1 73 THR OG1 : rot -160:sc= -2.27 USER MOD Single : 1 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 76 SER OG : rot 180:sc= 0.292 USER MOD Single : 1 77 SER OG : rot 159:sc= -1.92 USER MOD Single : 1 82 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 28 N PRO 1 3 14.648 0.120 -8.012 1.00 0.00 N ATOM 29 CA PRO 1 3 14.155 1.129 -7.090 1.00 0.00 C ATOM 30 C PRO 1 3 14.616 2.530 -7.470 1.00 0.00 C ATOM 31 O PRO 1 3 15.647 3.004 -6.992 1.00 0.00 O ATOM 32 CB PRO 1 3 14.786 0.697 -5.768 1.00 0.00 C ATOM 33 CG PRO 1 3 16.068 0.018 -6.143 1.00 0.00 C ATOM 34 CD PRO 1 3 15.972 -0.367 -7.603 1.00 0.00 C ATOM 0 HA PRO 1 3 13.067 1.188 -7.071 1.00 0.00 H new ATOM 0 HB2 PRO 1 3 14.970 1.555 -5.122 1.00 0.00 H new ATOM 0 HB3 PRO 1 3 14.129 0.021 -5.221 1.00 0.00 H new ATOM 0 HG2 PRO 1 3 16.916 0.683 -5.977 1.00 0.00 H new ATOM 0 HG3 PRO 1 3 16.229 -0.865 -5.524 1.00 0.00 H new ATOM 0 HD2 PRO 1 3 16.766 0.094 -8.190 1.00 0.00 H new ATOM 0 HD3 PRO 1 3 16.060 -1.445 -7.738 1.00 0.00 H new ATOM 42 N VAL 1 4 13.849 3.193 -8.331 1.00 0.00 N ATOM 43 CA VAL 1 4 14.190 4.542 -8.767 1.00 0.00 C ATOM 44 C VAL 1 4 13.093 5.537 -8.413 1.00 0.00 C ATOM 45 O VAL 1 4 11.984 5.468 -8.941 1.00 0.00 O ATOM 46 CB VAL 1 4 14.452 4.599 -10.286 1.00 0.00 C ATOM 47 CG1 VAL 1 4 15.935 4.428 -10.577 1.00 0.00 C ATOM 48 CG2 VAL 1 4 13.636 3.542 -11.014 1.00 0.00 C ATOM 0 H VAL 1 4 12.992 2.820 -8.738 1.00 0.00 H new ATOM 0 HA VAL 1 4 15.104 4.815 -8.239 1.00 0.00 H new ATOM 0 HB VAL 1 4 14.141 5.578 -10.651 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 16.102 4.471 -11.653 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 16.496 5.226 -10.091 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 16.272 3.464 -10.196 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 13.836 3.601 -12.084 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 13.911 2.553 -10.647 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 12.575 3.714 -10.834 1.00 0.00 H new ATOM 58 N CYS 1 5 13.419 6.477 -7.532 1.00 0.00 N ATOM 59 CA CYS 1 5 12.467 7.501 -7.131 1.00 0.00 C ATOM 60 C CYS 1 5 12.441 8.589 -8.193 1.00 0.00 C ATOM 61 O CYS 1 5 13.389 9.363 -8.326 1.00 0.00 O ATOM 62 CB CYS 1 5 12.854 8.099 -5.774 1.00 0.00 C ATOM 63 SG CYS 1 5 11.633 7.810 -4.454 1.00 0.00 S ATOM 0 H CYS 1 5 14.333 6.549 -7.084 1.00 0.00 H new ATOM 0 HA CYS 1 5 11.478 7.054 -7.032 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 13.812 7.680 -5.465 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 12.998 9.173 -5.891 1.00 0.00 H new ATOM 68 N GLY 1 6 11.372 8.618 -8.972 1.00 0.00 N ATOM 69 CA GLY 1 6 11.267 9.586 -10.041 1.00 0.00 C ATOM 70 C GLY 1 6 11.382 8.911 -11.391 1.00 0.00 C ATOM 71 O GLY 1 6 11.834 9.510 -12.367 1.00 0.00 O ATOM 0 H GLY 1 6 10.575 7.988 -8.883 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 10.313 10.109 -9.971 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 12.051 10.336 -9.937 1.00 0.00 H new ATOM 75 N ASN 1 7 10.967 7.649 -11.431 1.00 0.00 N ATOM 76 CA ASN 1 7 11.008 6.850 -12.644 1.00 0.00 C ATOM 77 C ASN 1 7 9.628 6.273 -12.930 1.00 0.00 C ATOM 78 O ASN 1 7 9.444 5.504 -13.874 1.00 0.00 O ATOM 79 CB ASN 1 7 12.024 5.717 -12.488 1.00 0.00 C ATOM 80 CG ASN 1 7 13.407 6.110 -12.966 1.00 0.00 C ATOM 81 OD1 ASN 1 7 14.015 7.045 -12.444 1.00 0.00 O ATOM 82 ND2 ASN 1 7 13.913 5.397 -13.966 1.00 0.00 N ATOM 0 H ASN 1 7 10.593 7.154 -10.621 1.00 0.00 H new ATOM 0 HA ASN 1 7 11.309 7.484 -13.478 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 12.075 5.421 -11.440 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 11.683 4.847 -13.049 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 14.840 5.616 -14.331 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 13.375 4.630 -14.369 1.00 0.00 H new ATOM 89 N LYS 1 8 8.663 6.647 -12.093 1.00 0.00 N ATOM 90 CA LYS 1 8 7.296 6.175 -12.225 1.00 0.00 C ATOM 91 C LYS 1 8 7.165 4.742 -11.719 1.00 0.00 C ATOM 92 O LYS 1 8 6.179 4.063 -12.004 1.00 0.00 O ATOM 93 CB LYS 1 8 6.822 6.268 -13.678 1.00 0.00 C ATOM 94 CG LYS 1 8 5.323 6.479 -13.817 1.00 0.00 C ATOM 95 CD LYS 1 8 4.927 6.728 -15.263 1.00 0.00 C ATOM 96 CE LYS 1 8 3.503 7.250 -15.369 1.00 0.00 C ATOM 97 NZ LYS 1 8 2.526 6.153 -15.609 1.00 0.00 N ATOM 0 H LYS 1 8 8.810 7.283 -11.309 1.00 0.00 H new ATOM 0 HA LYS 1 8 6.662 6.818 -11.614 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 7.343 7.090 -14.169 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 7.102 5.354 -14.202 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 4.795 5.603 -13.440 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 5.015 7.326 -13.203 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 5.613 7.447 -15.711 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 5.020 5.802 -15.831 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 3.240 7.776 -14.451 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 3.442 7.975 -16.181 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 1.567 6.550 -15.675 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 2.761 5.667 -16.498 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 2.566 5.474 -14.822 1.00 0.00 H new ATOM 111 N ILE 1 9 8.162 4.286 -10.962 1.00 0.00 N ATOM 112 CA ILE 1 9 8.146 2.938 -10.418 1.00 0.00 C ATOM 113 C ILE 1 9 8.143 2.968 -8.899 1.00 0.00 C ATOM 114 O ILE 1 9 9.132 3.358 -8.279 1.00 0.00 O ATOM 115 CB ILE 1 9 9.361 2.100 -10.882 1.00 0.00 C ATOM 116 CG1 ILE 1 9 10.237 2.891 -11.855 1.00 0.00 C ATOM 117 CG2 ILE 1 9 8.899 0.796 -11.513 1.00 0.00 C ATOM 118 CD1 ILE 1 9 11.442 2.117 -12.340 1.00 0.00 C ATOM 0 H ILE 1 9 8.987 4.832 -10.715 1.00 0.00 H new ATOM 0 HA ILE 1 9 7.234 2.473 -10.792 1.00 0.00 H new ATOM 0 HB ILE 1 9 9.964 1.865 -10.005 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 9.636 3.189 -12.714 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 10.574 3.806 -11.368 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 9.767 0.219 -11.834 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 8.330 0.220 -10.783 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 8.269 1.012 -12.375 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 12.020 2.736 -13.026 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 12.064 1.841 -11.489 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 11.112 1.215 -12.855 1.00 0.00 H new ATOM 130 N LEU 1 10 7.041 2.537 -8.302 1.00 0.00 N ATOM 131 CA LEU 1 10 6.940 2.496 -6.852 1.00 0.00 C ATOM 132 C LEU 1 10 7.849 1.397 -6.319 1.00 0.00 C ATOM 133 O LEU 1 10 7.383 0.397 -5.772 1.00 0.00 O ATOM 134 CB LEU 1 10 5.493 2.247 -6.414 1.00 0.00 C ATOM 135 CG LEU 1 10 4.701 1.283 -7.302 1.00 0.00 C ATOM 136 CD1 LEU 1 10 3.918 0.292 -6.455 1.00 0.00 C ATOM 137 CD2 LEU 1 10 3.767 2.053 -8.223 1.00 0.00 C ATOM 0 H LEU 1 10 6.210 2.213 -8.796 1.00 0.00 H new ATOM 0 HA LEU 1 10 7.252 3.458 -6.446 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 5.500 1.856 -5.397 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 4.969 3.203 -6.385 1.00 0.00 H new ATOM 0 HG LEU 1 10 5.407 0.724 -7.916 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 3.363 -0.383 -7.106 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 4.608 -0.284 -5.838 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 3.222 0.832 -5.813 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 3.212 1.352 -8.847 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 3.068 2.639 -7.626 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 4.350 2.720 -8.857 1.00 0.00 H new ATOM 149 N GLU 1 11 9.154 1.583 -6.501 1.00 0.00 N ATOM 150 CA GLU 1 11 10.133 0.600 -6.060 1.00 0.00 C ATOM 151 C GLU 1 11 11.154 1.231 -5.125 1.00 0.00 C ATOM 152 O GLU 1 11 11.541 0.629 -4.124 1.00 0.00 O ATOM 153 CB GLU 1 11 10.835 -0.024 -7.267 1.00 0.00 C ATOM 154 CG GLU 1 11 11.817 -1.123 -6.897 1.00 0.00 C ATOM 155 CD GLU 1 11 11.170 -2.239 -6.100 1.00 0.00 C ATOM 156 OE1 GLU 1 11 10.309 -2.948 -6.663 1.00 0.00 O ATOM 157 OE2 GLU 1 11 11.524 -2.404 -4.914 1.00 0.00 O ATOM 0 H GLU 1 11 9.555 2.406 -6.951 1.00 0.00 H new ATOM 0 HA GLU 1 11 9.608 -0.182 -5.512 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 10.084 -0.432 -7.943 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 11.365 0.757 -7.813 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 12.253 -1.537 -7.806 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 12.635 -0.695 -6.317 1.00 0.00 H new ATOM 164 N GLN 1 12 11.589 2.445 -5.454 1.00 0.00 N ATOM 165 CA GLN 1 12 12.565 3.152 -4.630 1.00 0.00 C ATOM 166 C GLN 1 12 11.980 3.530 -3.264 1.00 0.00 C ATOM 167 O GLN 1 12 11.885 4.712 -2.929 1.00 0.00 O ATOM 168 CB GLN 1 12 13.049 4.410 -5.352 1.00 0.00 C ATOM 169 CG GLN 1 12 14.194 5.120 -4.644 1.00 0.00 C ATOM 170 CD GLN 1 12 15.325 4.181 -4.268 1.00 0.00 C ATOM 171 OE1 GLN 1 12 15.174 3.327 -3.395 1.00 0.00 O ATOM 172 NE2 GLN 1 12 16.466 4.336 -4.928 1.00 0.00 N ATOM 0 H GLN 1 12 11.283 2.957 -6.281 1.00 0.00 H new ATOM 0 HA GLN 1 12 13.407 2.480 -4.463 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 13.368 4.140 -6.359 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 12.213 5.102 -5.457 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 14.582 5.908 -5.290 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 13.815 5.603 -3.744 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 16.547 5.057 -5.644 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 17.262 3.734 -4.719 1.00 0.00 H new ATOM 181 N GLY 1 13 11.599 2.518 -2.478 1.00 0.00 N ATOM 182 CA GLY 1 13 11.035 2.747 -1.150 1.00 0.00 C ATOM 183 C GLY 1 13 10.171 3.994 -1.066 1.00 0.00 C ATOM 184 O GLY 1 13 10.205 4.714 -0.068 1.00 0.00 O ATOM 0 H GLY 1 13 11.672 1.535 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 10.438 1.881 -0.863 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 11.847 2.828 -0.428 1.00 0.00 H new ATOM 188 N GLU 1 14 9.405 4.252 -2.118 1.00 0.00 N ATOM 189 CA GLU 1 14 8.538 5.425 -2.162 1.00 0.00 C ATOM 190 C GLU 1 14 7.101 5.087 -1.772 1.00 0.00 C ATOM 191 O GLU 1 14 6.461 5.824 -1.023 1.00 0.00 O ATOM 192 CB GLU 1 14 8.569 6.064 -3.556 1.00 0.00 C ATOM 193 CG GLU 1 14 8.126 5.138 -4.681 1.00 0.00 C ATOM 194 CD GLU 1 14 9.213 4.179 -5.113 1.00 0.00 C ATOM 195 OE1 GLU 1 14 9.364 3.128 -4.457 1.00 0.00 O ATOM 196 OE2 GLU 1 14 9.912 4.476 -6.104 1.00 0.00 O ATOM 0 H GLU 1 14 9.365 3.666 -2.952 1.00 0.00 H new ATOM 0 HA GLU 1 14 8.921 6.138 -1.432 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 7.928 6.945 -3.553 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 9.582 6.408 -3.762 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 7.255 4.570 -4.356 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 7.815 5.737 -5.537 1.00 0.00 H new ATOM 203 N ASP 1 15 6.593 3.977 -2.294 1.00 0.00 N ATOM 204 CA ASP 1 15 5.223 3.555 -2.012 1.00 0.00 C ATOM 205 C ASP 1 15 4.214 4.484 -2.692 1.00 0.00 C ATOM 206 O ASP 1 15 3.017 4.417 -2.417 1.00 0.00 O ATOM 207 CB ASP 1 15 4.970 3.522 -0.502 1.00 0.00 C ATOM 208 CG ASP 1 15 4.182 2.300 -0.074 1.00 0.00 C ATOM 209 OD1 ASP 1 15 4.578 1.177 -0.451 1.00 0.00 O ATOM 210 OD2 ASP 1 15 3.169 2.465 0.638 1.00 0.00 O ATOM 0 H ASP 1 15 7.107 3.352 -2.915 1.00 0.00 H new ATOM 0 HA ASP 1 15 5.093 2.550 -2.413 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 5.925 3.538 0.024 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 4.429 4.421 -0.207 1.00 0.00 H new ATOM 215 N CYS 1 16 4.710 5.349 -3.583 1.00 0.00 N ATOM 216 CA CYS 1 16 3.865 6.294 -4.314 1.00 0.00 C ATOM 217 C CYS 1 16 4.716 7.384 -4.958 1.00 0.00 C ATOM 218 O CYS 1 16 4.976 8.422 -4.350 1.00 0.00 O ATOM 219 CB CYS 1 16 2.821 6.931 -3.391 1.00 0.00 C ATOM 220 SG CYS 1 16 1.125 6.291 -3.606 1.00 0.00 S ATOM 0 H CYS 1 16 5.701 5.412 -3.815 1.00 0.00 H new ATOM 0 HA CYS 1 16 3.344 5.738 -5.094 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 3.126 6.774 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 2.813 8.008 -3.561 1.00 0.00 H new ATOM 225 N ASP 1 17 5.147 7.141 -6.192 1.00 0.00 N ATOM 226 CA ASP 1 17 5.968 8.107 -6.914 1.00 0.00 C ATOM 227 C ASP 1 17 5.607 8.148 -8.395 1.00 0.00 C ATOM 228 O ASP 1 17 5.017 7.212 -8.934 1.00 0.00 O ATOM 229 CB ASP 1 17 7.453 7.768 -6.757 1.00 0.00 C ATOM 230 CG ASP 1 17 8.354 8.718 -7.525 1.00 0.00 C ATOM 231 OD1 ASP 1 17 8.469 8.558 -8.759 1.00 0.00 O ATOM 232 OD2 ASP 1 17 8.943 9.620 -6.895 1.00 0.00 O ATOM 0 H ASP 1 17 4.942 6.287 -6.711 1.00 0.00 H new ATOM 0 HA ASP 1 17 5.773 9.090 -6.485 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 7.718 7.796 -5.700 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 7.628 6.749 -7.102 1.00 0.00 H new ATOM 237 N CYS 1 18 5.985 9.242 -9.043 1.00 0.00 N ATOM 238 CA CYS 1 18 5.730 9.432 -10.464 1.00 0.00 C ATOM 239 C CYS 1 18 7.042 9.659 -11.207 1.00 0.00 C ATOM 240 O CYS 1 18 8.005 10.172 -10.638 1.00 0.00 O ATOM 241 CB CYS 1 18 4.809 10.630 -10.688 1.00 0.00 C ATOM 242 SG CYS 1 18 3.152 10.458 -9.952 1.00 0.00 S ATOM 0 H CYS 1 18 6.475 10.019 -8.600 1.00 0.00 H new ATOM 0 HA CYS 1 18 5.246 8.534 -10.847 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 5.285 11.520 -10.276 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 4.701 10.794 -11.760 1.00 0.00 H new ATOM 247 N GLY 1 19 7.077 9.285 -12.481 1.00 0.00 N ATOM 248 CA GLY 1 19 8.280 9.471 -13.273 1.00 0.00 C ATOM 249 C GLY 1 19 8.819 10.887 -13.177 1.00 0.00 C ATOM 250 O GLY 1 19 10.015 11.091 -12.968 1.00 0.00 O ATOM 0 H GLY 1 19 6.296 8.857 -12.979 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 9.045 8.770 -12.939 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 8.066 9.236 -14.316 1.00 0.00 H new ATOM 254 N SER 1 20 7.931 11.865 -13.325 1.00 0.00 N ATOM 255 CA SER 1 20 8.318 13.269 -13.249 1.00 0.00 C ATOM 256 C SER 1 20 7.282 14.076 -12.465 1.00 0.00 C ATOM 257 O SER 1 20 6.092 14.035 -12.778 1.00 0.00 O ATOM 258 CB SER 1 20 8.478 13.852 -14.654 1.00 0.00 C ATOM 259 OG SER 1 20 9.074 12.913 -15.532 1.00 0.00 O ATOM 0 H SER 1 20 6.938 11.711 -13.498 1.00 0.00 H new ATOM 0 HA SER 1 20 9.273 13.330 -12.727 1.00 0.00 H new ATOM 0 HB2 SER 1 20 7.503 14.148 -15.041 1.00 0.00 H new ATOM 0 HB3 SER 1 20 9.091 14.753 -14.610 1.00 0.00 H new ATOM 0 HG SER 1 20 9.164 13.310 -16.424 1.00 0.00 H new ATOM 265 N PRO 1 21 7.716 14.825 -11.432 1.00 0.00 N ATOM 266 CA PRO 1 21 6.811 15.639 -10.613 1.00 0.00 C ATOM 267 C PRO 1 21 5.841 16.464 -11.454 1.00 0.00 C ATOM 268 O PRO 1 21 4.740 16.788 -11.009 1.00 0.00 O ATOM 269 CB PRO 1 21 7.763 16.555 -9.846 1.00 0.00 C ATOM 270 CG PRO 1 21 9.025 15.773 -9.732 1.00 0.00 C ATOM 271 CD PRO 1 21 9.117 14.937 -10.981 1.00 0.00 C ATOM 0 HA PRO 1 21 6.176 15.024 -9.975 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 7.924 17.493 -10.377 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 7.364 16.809 -8.864 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 9.886 16.435 -9.643 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 9.013 15.143 -8.842 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 9.744 15.412 -11.736 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 9.551 13.958 -10.777 1.00 0.00 H new ATOM 279 N ALA 1 22 6.255 16.798 -12.672 1.00 0.00 N ATOM 280 CA ALA 1 22 5.421 17.581 -13.575 1.00 0.00 C ATOM 281 C ALA 1 22 4.456 16.683 -14.340 1.00 0.00 C ATOM 282 O ALA 1 22 3.363 17.106 -14.717 1.00 0.00 O ATOM 283 CB ALA 1 22 6.288 18.374 -14.541 1.00 0.00 C ATOM 0 H ALA 1 22 7.164 16.538 -13.056 1.00 0.00 H new ATOM 0 HA ALA 1 22 4.834 18.279 -12.978 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 5.651 18.954 -15.209 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 6.935 19.049 -13.980 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 6.900 17.689 -15.127 1.00 0.00 H new ATOM 289 N ASN 1 23 4.868 15.439 -14.561 1.00 0.00 N ATOM 290 CA ASN 1 23 4.042 14.475 -15.275 1.00 0.00 C ATOM 291 C ASN 1 23 3.483 13.428 -14.316 1.00 0.00 C ATOM 292 O ASN 1 23 3.120 12.325 -14.726 1.00 0.00 O ATOM 293 CB ASN 1 23 4.853 13.793 -16.378 1.00 0.00 C ATOM 294 CG ASN 1 23 5.003 14.665 -17.609 1.00 0.00 C ATOM 295 OD1 ASN 1 23 4.131 15.478 -17.918 1.00 0.00 O ATOM 296 ND2 ASN 1 23 6.113 14.501 -18.319 1.00 0.00 N ATOM 0 H ASN 1 23 5.771 15.075 -14.255 1.00 0.00 H new ATOM 0 HA ASN 1 23 3.208 15.011 -15.728 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 5.841 13.538 -15.994 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 4.368 12.857 -16.656 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 6.270 15.061 -19.157 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 6.809 13.815 -18.026 1.00 0.00 H new ATOM 303 N CYS 1 24 3.421 13.780 -13.035 1.00 0.00 N ATOM 304 CA CYS 1 24 2.913 12.877 -12.016 1.00 0.00 C ATOM 305 C CYS 1 24 1.425 12.638 -12.199 1.00 0.00 C ATOM 306 O CYS 1 24 0.591 13.341 -11.628 1.00 0.00 O ATOM 307 CB CYS 1 24 3.196 13.436 -10.621 1.00 0.00 C ATOM 308 SG CYS 1 24 2.729 12.320 -9.255 1.00 0.00 S ATOM 0 H CYS 1 24 3.718 14.689 -12.680 1.00 0.00 H new ATOM 0 HA CYS 1 24 3.426 11.921 -12.120 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 4.259 13.662 -10.542 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 2.660 14.378 -10.504 1.00 0.00 H new ATOM 313 N GLN 1 25 1.104 11.638 -13.006 1.00 0.00 N ATOM 314 CA GLN 1 25 -0.284 11.288 -13.283 1.00 0.00 C ATOM 315 C GLN 1 25 -0.837 10.333 -12.225 1.00 0.00 C ATOM 316 O GLN 1 25 -1.505 9.351 -12.547 1.00 0.00 O ATOM 317 CB GLN 1 25 -0.402 10.662 -14.676 1.00 0.00 C ATOM 318 CG GLN 1 25 -0.964 11.614 -15.718 1.00 0.00 C ATOM 319 CD GLN 1 25 -1.111 10.966 -17.081 1.00 0.00 C ATOM 320 OE1 GLN 1 25 -0.637 11.494 -18.087 1.00 0.00 O ATOM 321 NE2 GLN 1 25 -1.772 9.814 -17.120 1.00 0.00 N ATOM 0 H GLN 1 25 1.788 11.051 -13.483 1.00 0.00 H new ATOM 0 HA GLN 1 25 -0.876 12.203 -13.251 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 0.582 10.322 -14.998 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 -1.041 9.781 -14.618 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 -1.936 11.977 -15.386 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 -0.311 12.482 -15.801 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 -2.148 9.412 -16.261 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 -1.903 9.331 -18.009 1.00 0.00 H new ATOM 330 N ASP 1 26 -0.563 10.635 -10.960 1.00 0.00 N ATOM 331 CA ASP 1 26 -1.040 9.815 -9.857 1.00 0.00 C ATOM 332 C ASP 1 26 -1.495 10.700 -8.703 1.00 0.00 C ATOM 333 O ASP 1 26 -0.687 11.132 -7.881 1.00 0.00 O ATOM 334 CB ASP 1 26 0.058 8.858 -9.388 1.00 0.00 C ATOM 335 CG ASP 1 26 -0.461 7.453 -9.152 1.00 0.00 C ATOM 336 OD1 ASP 1 26 -1.672 7.305 -8.886 1.00 0.00 O ATOM 337 OD2 ASP 1 26 0.343 6.501 -9.234 1.00 0.00 O ATOM 0 H ASP 1 26 -0.011 11.444 -10.675 1.00 0.00 H new ATOM 0 HA ASP 1 26 -1.888 9.225 -10.204 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 0.853 8.828 -10.133 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 0.499 9.239 -8.467 1.00 0.00 H new ATOM 342 N ARG 1 27 -2.793 10.970 -8.654 1.00 0.00 N ATOM 343 CA ARG 1 27 -3.361 11.810 -7.608 1.00 0.00 C ATOM 344 C ARG 1 27 -3.177 11.182 -6.228 1.00 0.00 C ATOM 345 O ARG 1 27 -3.289 11.863 -5.209 1.00 0.00 O ATOM 346 CB ARG 1 27 -4.844 12.054 -7.881 1.00 0.00 C ATOM 347 CG ARG 1 27 -5.511 12.960 -6.859 1.00 0.00 C ATOM 348 CD ARG 1 27 -6.741 13.641 -7.437 1.00 0.00 C ATOM 349 NE ARG 1 27 -7.669 12.681 -8.031 1.00 0.00 N ATOM 350 CZ ARG 1 27 -8.630 13.014 -8.890 1.00 0.00 C ATOM 351 NH1 ARG 1 27 -8.792 14.279 -9.258 1.00 0.00 N ATOM 352 NH2 ARG 1 27 -9.431 12.079 -9.383 1.00 0.00 N ATOM 0 H ARG 1 27 -3.473 10.619 -9.328 1.00 0.00 H new ATOM 0 HA ARG 1 27 -2.831 12.763 -7.616 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 -4.954 12.495 -8.872 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 -5.364 11.096 -7.899 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 -5.795 12.376 -5.984 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 -4.801 13.715 -6.522 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 -7.250 14.199 -6.651 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 -6.434 14.364 -8.193 1.00 0.00 H new ATOM 0 HE ARG 1 27 -7.575 11.699 -7.772 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -8.178 15.002 -8.882 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -9.530 14.528 -9.917 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 -9.311 11.105 -9.104 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 -10.167 12.334 -10.041 1.00 0.00 H new ATOM 366 N CYS 1 28 -2.896 9.883 -6.199 1.00 0.00 N ATOM 367 CA CYS 1 28 -2.698 9.173 -4.941 1.00 0.00 C ATOM 368 C CYS 1 28 -1.211 8.986 -4.640 1.00 0.00 C ATOM 369 O CYS 1 28 -0.830 8.714 -3.501 1.00 0.00 O ATOM 370 CB CYS 1 28 -3.407 7.817 -4.983 1.00 0.00 C ATOM 371 SG CYS 1 28 -5.199 7.931 -5.300 1.00 0.00 S ATOM 0 H CYS 1 28 -2.800 9.302 -7.032 1.00 0.00 H new ATOM 0 HA CYS 1 28 -3.129 9.775 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 -2.949 7.202 -5.758 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 -3.247 7.305 -4.034 1.00 0.00 H new ATOM 376 N CYS 1 29 -0.373 9.136 -5.664 1.00 0.00 N ATOM 377 CA CYS 1 29 1.070 8.986 -5.503 1.00 0.00 C ATOM 378 C CYS 1 29 1.806 10.221 -6.018 1.00 0.00 C ATOM 379 O CYS 1 29 1.623 10.631 -7.163 1.00 0.00 O ATOM 380 CB CYS 1 29 1.558 7.743 -6.247 1.00 0.00 C ATOM 381 SG CYS 1 29 0.867 6.179 -5.619 1.00 0.00 S ATOM 0 H CYS 1 29 -0.669 9.361 -6.614 1.00 0.00 H new ATOM 0 HA CYS 1 29 1.283 8.874 -4.440 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 1.304 7.842 -7.302 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 2.645 7.699 -6.184 1.00 0.00 H new ATOM 386 N ASN 1 30 2.637 10.812 -5.164 1.00 0.00 N ATOM 387 CA ASN 1 30 3.396 12.004 -5.535 1.00 0.00 C ATOM 388 C ASN 1 30 4.893 11.712 -5.610 1.00 0.00 C ATOM 389 O ASN 1 30 5.468 11.111 -4.698 1.00 0.00 O ATOM 390 CB ASN 1 30 3.129 13.129 -4.531 1.00 0.00 C ATOM 391 CG ASN 1 30 3.869 14.406 -4.877 1.00 0.00 C ATOM 392 OD1 ASN 1 30 4.642 14.917 -3.927 1.00 0.00 O flip ATOM 393 ND2 ASN 1 30 3.748 14.927 -5.986 1.00 0.00 N flip ATOM 0 H ASN 1 30 2.802 10.486 -4.212 1.00 0.00 H new ATOM 0 HA ASN 1 30 3.066 12.318 -6.525 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 2.059 13.332 -4.494 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 3.425 12.800 -3.535 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 3.143 14.500 -6.687 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 4.253 15.786 -6.204 1.00 0.00 H new ATOM 400 N ALA 1 31 5.516 12.148 -6.706 1.00 0.00 N ATOM 401 CA ALA 1 31 6.947 11.946 -6.913 1.00 0.00 C ATOM 402 C ALA 1 31 7.767 12.880 -6.032 1.00 0.00 C ATOM 403 O ALA 1 31 8.775 12.480 -5.451 1.00 0.00 O ATOM 404 CB ALA 1 31 7.305 12.168 -8.376 1.00 0.00 C ATOM 0 H ALA 1 31 5.049 12.644 -7.465 1.00 0.00 H new ATOM 0 HA ALA 1 31 7.184 10.918 -6.637 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 8.375 12.014 -8.516 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 6.753 11.463 -8.997 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 7.044 13.186 -8.664 1.00 0.00 H new ATOM 410 N ALA 1 32 7.325 14.130 -5.943 1.00 0.00 N ATOM 411 CA ALA 1 32 8.013 15.134 -5.138 1.00 0.00 C ATOM 412 C ALA 1 32 8.199 14.670 -3.695 1.00 0.00 C ATOM 413 O ALA 1 32 9.023 15.217 -2.962 1.00 0.00 O ATOM 414 CB ALA 1 32 7.249 16.450 -5.177 1.00 0.00 C ATOM 0 H ALA 1 32 6.491 14.473 -6.420 1.00 0.00 H new ATOM 0 HA ALA 1 32 9.004 15.282 -5.566 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 7.771 17.192 -4.573 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 7.183 16.802 -6.207 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 6.245 16.300 -4.779 1.00 0.00 H new ATOM 420 N THR 1 33 7.432 13.662 -3.290 1.00 0.00 N ATOM 421 CA THR 1 33 7.519 13.133 -1.937 1.00 0.00 C ATOM 422 C THR 1 33 7.903 11.661 -1.954 1.00 0.00 C ATOM 423 O THR 1 33 8.360 11.117 -0.949 1.00 0.00 O ATOM 424 CB THR 1 33 6.177 13.291 -1.217 1.00 0.00 C ATOM 425 OG1 THR 1 33 6.314 13.013 0.165 1.00 0.00 O ATOM 426 CG2 THR 1 33 5.094 12.381 -1.764 1.00 0.00 C ATOM 0 H THR 1 33 6.744 13.196 -3.881 1.00 0.00 H new ATOM 0 HA THR 1 33 8.288 13.696 -1.408 1.00 0.00 H new ATOM 0 HB THR 1 33 5.879 14.326 -1.384 1.00 0.00 H new ATOM 0 HG1 THR 1 33 6.999 12.324 0.294 1.00 0.00 H new ATOM 0 HG21 THR 1 33 4.169 12.543 -1.210 1.00 0.00 H new ATOM 0 HG22 THR 1 33 4.930 12.604 -2.818 1.00 0.00 H new ATOM 0 HG23 THR 1 33 5.404 11.341 -1.657 1.00 0.00 H new ATOM 434 N CYS 1 34 7.679 11.010 -3.091 1.00 0.00 N ATOM 435 CA CYS 1 34 7.966 9.596 -3.214 1.00 0.00 C ATOM 436 C CYS 1 34 7.122 8.837 -2.202 1.00 0.00 C ATOM 437 O CYS 1 34 7.594 7.908 -1.550 1.00 0.00 O ATOM 438 CB CYS 1 34 9.453 9.318 -2.977 1.00 0.00 C ATOM 439 SG CYS 1 34 10.496 9.493 -4.461 1.00 0.00 S ATOM 0 H CYS 1 34 7.301 11.442 -3.934 1.00 0.00 H new ATOM 0 HA CYS 1 34 7.723 9.266 -4.224 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 9.819 9.998 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 9.564 8.306 -2.587 1.00 0.00 H new ATOM 444 N LYS 1 35 5.870 9.265 -2.065 1.00 0.00 N ATOM 445 CA LYS 1 35 4.952 8.650 -1.115 1.00 0.00 C ATOM 446 C LYS 1 35 3.505 9.021 -1.431 1.00 0.00 C ATOM 447 O LYS 1 35 3.242 9.865 -2.288 1.00 0.00 O ATOM 448 CB LYS 1 35 5.330 9.068 0.318 1.00 0.00 C ATOM 449 CG LYS 1 35 4.515 10.225 0.891 1.00 0.00 C ATOM 450 CD LYS 1 35 3.484 9.737 1.896 1.00 0.00 C ATOM 451 CE LYS 1 35 3.066 10.846 2.848 1.00 0.00 C ATOM 452 NZ LYS 1 35 1.698 10.625 3.393 1.00 0.00 N ATOM 0 H LYS 1 35 5.469 10.035 -2.600 1.00 0.00 H new ATOM 0 HA LYS 1 35 5.036 7.566 -1.198 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 5.217 8.205 0.974 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 6.384 9.344 0.333 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 5.184 10.939 1.372 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 4.013 10.754 0.081 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 2.608 9.361 1.367 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 3.895 8.903 2.465 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 3.779 10.906 3.670 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 3.099 11.803 2.327 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 1.438 11.420 4.011 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 1.018 10.559 2.609 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 1.681 9.741 3.941 1.00 0.00 H new ATOM 466 N LEU 1 36 2.571 8.384 -0.732 1.00 0.00 N ATOM 467 CA LEU 1 36 1.150 8.644 -0.935 1.00 0.00 C ATOM 468 C LEU 1 36 0.825 10.119 -0.719 1.00 0.00 C ATOM 469 O LEU 1 36 1.113 10.681 0.338 1.00 0.00 O ATOM 470 CB LEU 1 36 0.314 7.783 0.015 1.00 0.00 C ATOM 471 CG LEU 1 36 0.567 6.277 -0.083 1.00 0.00 C ATOM 472 CD1 LEU 1 36 0.591 5.647 1.301 1.00 0.00 C ATOM 473 CD2 LEU 1 36 -0.490 5.614 -0.953 1.00 0.00 C ATOM 0 H LEU 1 36 2.773 7.683 -0.019 1.00 0.00 H new ATOM 0 HA LEU 1 36 0.904 8.386 -1.965 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 0.510 8.103 1.038 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 -0.741 7.972 -0.181 1.00 0.00 H new ATOM 0 HG LEU 1 36 1.541 6.122 -0.547 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 0.772 4.576 1.210 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 1.386 6.100 1.893 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 -0.368 5.812 1.793 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 -0.294 4.543 -1.011 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 -1.476 5.779 -0.518 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 -0.459 6.044 -1.954 1.00 0.00 H new ATOM 485 N THR 1 37 0.223 10.741 -1.727 1.00 0.00 N ATOM 486 CA THR 1 37 -0.145 12.151 -1.649 1.00 0.00 C ATOM 487 C THR 1 37 -1.087 12.401 -0.473 1.00 0.00 C ATOM 488 O THR 1 37 -1.792 11.494 -0.030 1.00 0.00 O ATOM 489 CB THR 1 37 -0.809 12.599 -2.952 1.00 0.00 C ATOM 490 OG1 THR 1 37 -2.140 12.120 -3.025 1.00 0.00 O ATOM 491 CG2 THR 1 37 -0.082 12.122 -4.191 1.00 0.00 C ATOM 0 H THR 1 37 -0.021 10.291 -2.609 1.00 0.00 H new ATOM 0 HA THR 1 37 0.765 12.731 -1.495 1.00 0.00 H new ATOM 0 HB THR 1 37 -0.780 13.688 -2.931 1.00 0.00 H new ATOM 0 HG1 THR 1 37 -2.560 12.445 -3.848 1.00 0.00 H new ATOM 0 HG21 THR 1 37 -0.606 12.475 -5.079 1.00 0.00 H new ATOM 0 HG22 THR 1 37 0.935 12.514 -4.190 1.00 0.00 H new ATOM 0 HG23 THR 1 37 -0.050 11.032 -4.197 1.00 0.00 H new ATOM 499 N PRO 1 38 -1.114 13.640 0.049 1.00 0.00 N ATOM 500 CA PRO 1 38 -1.980 14.001 1.176 1.00 0.00 C ATOM 501 C PRO 1 38 -3.445 13.689 0.895 1.00 0.00 C ATOM 502 O PRO 1 38 -4.051 14.263 -0.011 1.00 0.00 O ATOM 503 CB PRO 1 38 -1.771 15.515 1.333 1.00 0.00 C ATOM 504 CG PRO 1 38 -1.110 15.959 0.071 1.00 0.00 C ATOM 505 CD PRO 1 38 -0.315 14.783 -0.414 1.00 0.00 C ATOM 0 HA PRO 1 38 -1.732 13.436 2.075 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 -2.721 16.029 1.480 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 -1.150 15.738 2.201 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 -1.849 16.263 -0.670 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 -0.465 16.819 0.250 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 -0.206 14.788 -1.498 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 0.690 14.772 0.008 1.00 0.00 H new ATOM 513 N GLY 1 39 -4.009 12.774 1.676 1.00 0.00 N ATOM 514 CA GLY 1 39 -5.398 12.395 1.496 1.00 0.00 C ATOM 515 C GLY 1 39 -5.560 10.914 1.215 1.00 0.00 C ATOM 516 O GLY 1 39 -6.582 10.319 1.555 1.00 0.00 O ATOM 0 H GLY 1 39 -3.528 12.287 2.432 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 -5.962 12.656 2.391 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 -5.824 12.967 0.672 1.00 0.00 H new ATOM 520 N SER 1 40 -4.546 10.319 0.595 1.00 0.00 N ATOM 521 CA SER 1 40 -4.576 8.898 0.269 1.00 0.00 C ATOM 522 C SER 1 40 -3.651 8.112 1.193 1.00 0.00 C ATOM 523 O SER 1 40 -2.578 8.589 1.565 1.00 0.00 O ATOM 524 CB SER 1 40 -4.168 8.678 -1.188 1.00 0.00 C ATOM 525 OG SER 1 40 -4.952 9.472 -2.063 1.00 0.00 O ATOM 0 H SER 1 40 -3.693 10.799 0.308 1.00 0.00 H new ATOM 0 HA SER 1 40 -5.595 8.538 0.410 1.00 0.00 H new ATOM 0 HB2 SER 1 40 -3.114 8.924 -1.315 1.00 0.00 H new ATOM 0 HB3 SER 1 40 -4.283 7.625 -1.446 1.00 0.00 H new ATOM 0 HG SER 1 40 -5.006 9.037 -2.939 1.00 0.00 H new ATOM 531 N GLN 1 41 -4.073 6.907 1.561 1.00 0.00 N ATOM 532 CA GLN 1 41 -3.282 6.058 2.444 1.00 0.00 C ATOM 533 C GLN 1 41 -2.739 4.843 1.698 1.00 0.00 C ATOM 534 O GLN 1 41 -1.685 4.310 2.046 1.00 0.00 O ATOM 535 CB GLN 1 41 -4.127 5.600 3.634 1.00 0.00 C ATOM 536 CG GLN 1 41 -4.277 6.658 4.716 1.00 0.00 C ATOM 537 CD GLN 1 41 -4.317 6.064 6.110 1.00 0.00 C ATOM 538 OE1 GLN 1 41 -3.368 6.201 6.883 1.00 0.00 O ATOM 539 NE2 GLN 1 41 -5.417 5.398 6.439 1.00 0.00 N ATOM 0 H GLN 1 41 -4.958 6.497 1.262 1.00 0.00 H new ATOM 0 HA GLN 1 41 -2.438 6.645 2.806 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 -5.117 5.314 3.278 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 -3.675 4.709 4.069 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 -3.447 7.362 4.649 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 -5.191 7.225 4.540 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 -6.179 5.309 5.767 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 -5.500 4.975 7.364 1.00 0.00 H new ATOM 548 N CYS 1 42 -3.465 4.407 0.673 1.00 0.00 N ATOM 549 CA CYS 1 42 -3.055 3.252 -0.116 1.00 0.00 C ATOM 550 C CYS 1 42 -2.749 3.646 -1.558 1.00 0.00 C ATOM 551 O CYS 1 42 -2.904 4.801 -1.955 1.00 0.00 O ATOM 552 CB CYS 1 42 -4.142 2.172 -0.079 1.00 0.00 C ATOM 553 SG CYS 1 42 -5.235 2.109 -1.544 1.00 0.00 S ATOM 0 H CYS 1 42 -4.339 4.836 0.370 1.00 0.00 H new ATOM 0 HA CYS 1 42 -2.141 2.852 0.323 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 -3.661 1.201 0.037 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 -4.758 2.330 0.806 1.00 0.00 H new ATOM 558 N ASN 1 43 -2.329 2.658 -2.330 1.00 0.00 N ATOM 559 CA ASN 1 43 -2.005 2.840 -3.739 1.00 0.00 C ATOM 560 C ASN 1 43 -1.703 1.484 -4.368 1.00 0.00 C ATOM 561 O ASN 1 43 -2.043 1.226 -5.522 1.00 0.00 O ATOM 562 CB ASN 1 43 -0.816 3.788 -3.900 1.00 0.00 C ATOM 563 CG ASN 1 43 0.473 3.208 -3.351 1.00 0.00 C ATOM 564 OD1 ASN 1 43 0.520 2.731 -2.217 1.00 0.00 O ATOM 565 ND2 ASN 1 43 1.527 3.247 -4.157 1.00 0.00 N ATOM 0 H ASN 1 43 -2.202 1.702 -1.998 1.00 0.00 H new ATOM 0 HA ASN 1 43 -2.859 3.287 -4.248 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 -0.683 4.022 -4.956 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 -1.033 4.727 -3.390 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 2.422 2.872 -3.844 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 1.441 3.652 -5.089 1.00 0.00 H new ATOM 572 N TYR 1 44 -1.080 0.619 -3.576 1.00 0.00 N ATOM 573 CA TYR 1 44 -0.737 -0.727 -4.005 1.00 0.00 C ATOM 574 C TYR 1 44 -0.549 -1.617 -2.775 1.00 0.00 C ATOM 575 O TYR 1 44 0.136 -1.237 -1.827 1.00 0.00 O ATOM 576 CB TYR 1 44 0.528 -0.709 -4.876 1.00 0.00 C ATOM 577 CG TYR 1 44 1.794 -1.083 -4.139 1.00 0.00 C ATOM 578 CD1 TYR 1 44 2.059 -2.404 -3.813 1.00 0.00 C ATOM 579 CD2 TYR 1 44 2.715 -0.115 -3.765 1.00 0.00 C ATOM 580 CE1 TYR 1 44 3.206 -2.754 -3.135 1.00 0.00 C ATOM 581 CE2 TYR 1 44 3.869 -0.455 -3.087 1.00 0.00 C ATOM 582 CZ TYR 1 44 4.111 -1.777 -2.773 1.00 0.00 C ATOM 583 OH TYR 1 44 5.258 -2.121 -2.096 1.00 0.00 O ATOM 0 H TYR 1 44 -0.800 0.833 -2.619 1.00 0.00 H new ATOM 0 HA TYR 1 44 -1.547 -1.133 -4.611 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 0.390 -1.396 -5.711 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 0.649 0.288 -5.300 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 1.354 -3.172 -4.095 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 2.526 0.920 -4.008 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 3.396 -3.788 -2.888 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 4.578 0.309 -2.804 1.00 0.00 H new ATOM 0 HH TYR 1 44 5.787 -1.315 -1.918 1.00 0.00 H new ATOM 593 N GLY 1 45 -1.162 -2.794 -2.793 1.00 0.00 N ATOM 594 CA GLY 1 45 -1.051 -3.704 -1.666 1.00 0.00 C ATOM 595 C GLY 1 45 -2.392 -4.286 -1.254 1.00 0.00 C ATOM 596 O GLY 1 45 -3.444 -3.804 -1.675 1.00 0.00 O ATOM 0 H GLY 1 45 -1.733 -3.135 -3.566 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 -0.370 -4.515 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 -0.612 -3.177 -0.819 1.00 0.00 H new ATOM 600 N GLU 1 46 -2.351 -5.334 -0.437 1.00 0.00 N ATOM 601 CA GLU 1 46 -3.564 -6.003 0.027 1.00 0.00 C ATOM 602 C GLU 1 46 -4.498 -5.054 0.777 1.00 0.00 C ATOM 603 O GLU 1 46 -5.707 -5.052 0.544 1.00 0.00 O ATOM 604 CB GLU 1 46 -3.195 -7.178 0.933 1.00 0.00 C ATOM 605 CG GLU 1 46 -3.000 -8.486 0.185 1.00 0.00 C ATOM 606 CD GLU 1 46 -1.717 -8.511 -0.622 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -0.663 -8.125 -0.073 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -1.765 -8.917 -1.802 1.00 0.00 O ATOM 0 H GLU 1 46 -1.486 -5.741 -0.080 1.00 0.00 H new ATOM 0 HA GLU 1 46 -4.095 -6.361 -0.855 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -2.278 -6.937 1.471 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -3.978 -7.310 1.680 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -2.992 -9.310 0.898 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -3.847 -8.649 -0.481 1.00 0.00 H new ATOM 615 N CYS 1 47 -3.940 -4.264 1.688 1.00 0.00 N ATOM 616 CA CYS 1 47 -4.741 -3.332 2.479 1.00 0.00 C ATOM 617 C CYS 1 47 -5.246 -2.163 1.635 1.00 0.00 C ATOM 618 O CYS 1 47 -6.176 -1.463 2.031 1.00 0.00 O ATOM 619 CB CYS 1 47 -3.931 -2.807 3.668 1.00 0.00 C ATOM 620 SG CYS 1 47 -4.084 -3.799 5.191 1.00 0.00 S ATOM 0 H CYS 1 47 -2.942 -4.249 1.898 1.00 0.00 H new ATOM 0 HA CYS 1 47 -5.609 -3.879 2.848 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 -2.880 -2.763 3.383 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 -4.246 -1.786 3.882 1.00 0.00 H new ATOM 625 N CYS 1 48 -4.630 -1.941 0.480 1.00 0.00 N ATOM 626 CA CYS 1 48 -5.031 -0.846 -0.387 1.00 0.00 C ATOM 627 C CYS 1 48 -6.412 -1.074 -0.996 1.00 0.00 C ATOM 628 O CYS 1 48 -6.669 -2.102 -1.624 1.00 0.00 O ATOM 629 CB CYS 1 48 -4.002 -0.653 -1.501 1.00 0.00 C ATOM 630 SG CYS 1 48 -4.452 0.637 -2.703 1.00 0.00 S ATOM 0 H CYS 1 48 -3.856 -2.502 0.126 1.00 0.00 H new ATOM 0 HA CYS 1 48 -5.082 0.053 0.228 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 -3.040 -0.400 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 -3.870 -1.598 -2.029 1.00 0.00 H new ATOM 635 N ASP 1 49 -7.289 -0.089 -0.816 1.00 0.00 N ATOM 636 CA ASP 1 49 -8.642 -0.147 -1.353 1.00 0.00 C ATOM 637 C ASP 1 49 -9.170 1.261 -1.620 1.00 0.00 C ATOM 638 O ASP 1 49 -9.457 2.014 -0.689 1.00 0.00 O ATOM 639 CB ASP 1 49 -9.571 -0.883 -0.385 1.00 0.00 C ATOM 640 CG ASP 1 49 -10.847 -1.355 -1.055 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -11.217 -0.780 -2.100 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -11.476 -2.300 -0.534 1.00 0.00 O ATOM 0 H ASP 1 49 -7.082 0.765 -0.298 1.00 0.00 H new ATOM 0 HA ASP 1 49 -8.615 -0.695 -2.295 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -9.047 -1.740 0.037 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 -9.822 -0.223 0.445 1.00 0.00 H new ATOM 647 N GLN 1 50 -9.288 1.613 -2.898 1.00 0.00 N ATOM 648 CA GLN 1 50 -9.776 2.933 -3.289 1.00 0.00 C ATOM 649 C GLN 1 50 -8.810 4.026 -2.837 1.00 0.00 C ATOM 650 O GLN 1 50 -9.225 5.063 -2.320 1.00 0.00 O ATOM 651 CB GLN 1 50 -11.165 3.185 -2.699 1.00 0.00 C ATOM 652 CG GLN 1 50 -12.070 4.007 -3.603 1.00 0.00 C ATOM 653 CD GLN 1 50 -13.471 4.158 -3.043 1.00 0.00 C ATOM 654 OE1 GLN 1 50 -13.986 5.269 -2.920 1.00 0.00 O ATOM 655 NE2 GLN 1 50 -14.095 3.037 -2.700 1.00 0.00 N ATOM 0 H GLN 1 50 -9.052 1.003 -3.680 1.00 0.00 H new ATOM 0 HA GLN 1 50 -9.843 2.960 -4.377 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 -11.643 2.227 -2.494 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 -11.057 3.698 -1.743 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 -11.632 4.995 -3.748 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -12.124 3.535 -4.584 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 -13.630 2.137 -2.819 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 -15.040 3.076 -2.317 1.00 0.00 H new ATOM 664 N CYS 1 51 -7.518 3.779 -3.028 1.00 0.00 N ATOM 665 CA CYS 1 51 -6.485 4.735 -2.634 1.00 0.00 C ATOM 666 C CYS 1 51 -6.530 4.997 -1.129 1.00 0.00 C ATOM 667 O CYS 1 51 -6.010 6.004 -0.649 1.00 0.00 O ATOM 668 CB CYS 1 51 -6.637 6.048 -3.403 1.00 0.00 C ATOM 669 SG CYS 1 51 -5.868 6.030 -5.055 1.00 0.00 S ATOM 0 H CYS 1 51 -7.159 2.924 -3.454 1.00 0.00 H new ATOM 0 HA CYS 1 51 -5.517 4.299 -2.880 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 -7.698 6.275 -3.509 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 -6.196 6.854 -2.817 1.00 0.00 H new ATOM 674 N ARG 1 52 -7.149 4.078 -0.390 1.00 0.00 N ATOM 675 CA ARG 1 52 -7.256 4.198 1.059 1.00 0.00 C ATOM 676 C ARG 1 52 -7.175 2.821 1.713 1.00 0.00 C ATOM 677 O ARG 1 52 -7.941 1.919 1.375 1.00 0.00 O ATOM 678 CB ARG 1 52 -8.569 4.888 1.441 1.00 0.00 C ATOM 679 CG ARG 1 52 -8.378 6.111 2.324 1.00 0.00 C ATOM 680 CD ARG 1 52 -9.499 6.245 3.341 1.00 0.00 C ATOM 681 NE ARG 1 52 -9.120 7.099 4.464 1.00 0.00 N ATOM 682 CZ ARG 1 52 -9.965 7.491 5.415 1.00 0.00 C ATOM 683 NH1 ARG 1 52 -11.235 7.109 5.383 1.00 0.00 N ATOM 684 NH2 ARG 1 52 -9.538 8.268 6.401 1.00 0.00 N ATOM 0 H ARG 1 52 -7.585 3.240 -0.775 1.00 0.00 H new ATOM 0 HA ARG 1 52 -6.425 4.805 1.418 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 -9.092 5.184 0.532 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 -9.209 4.173 1.958 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 -7.422 6.041 2.842 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 -8.339 7.006 1.704 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 -10.383 6.657 2.854 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 -9.771 5.257 3.713 1.00 0.00 H new ATOM 0 HE ARG 1 52 -8.151 7.413 4.523 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 -11.569 6.512 4.627 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 -11.878 7.413 6.115 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 -8.563 8.565 6.430 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 -10.185 8.569 7.130 1.00 0.00 H new ATOM 698 N PHE 1 53 -6.237 2.662 2.643 1.00 0.00 N ATOM 699 CA PHE 1 53 -6.053 1.387 3.333 1.00 0.00 C ATOM 700 C PHE 1 53 -7.354 0.885 3.930 1.00 0.00 C ATOM 701 O PHE 1 53 -8.194 1.671 4.368 1.00 0.00 O ATOM 702 CB PHE 1 53 -5.007 1.518 4.442 1.00 0.00 C ATOM 703 CG PHE 1 53 -3.604 1.623 3.929 1.00 0.00 C ATOM 704 CD1 PHE 1 53 -3.218 0.929 2.797 1.00 0.00 C ATOM 705 CD2 PHE 1 53 -2.673 2.416 4.577 1.00 0.00 C ATOM 706 CE1 PHE 1 53 -1.934 1.023 2.316 1.00 0.00 C ATOM 707 CE2 PHE 1 53 -1.381 2.516 4.100 1.00 0.00 C ATOM 708 CZ PHE 1 53 -1.009 1.818 2.967 1.00 0.00 C ATOM 0 H PHE 1 53 -5.594 3.397 2.936 1.00 0.00 H new ATOM 0 HA PHE 1 53 -5.709 0.667 2.591 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 -5.233 2.400 5.042 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 -5.080 0.655 5.104 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 -3.935 0.305 2.284 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 -2.960 2.962 5.464 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 -1.648 0.476 1.430 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 -0.662 3.139 4.612 1.00 0.00 H new ATOM 0 HZ PHE 1 53 0.001 1.893 2.591 1.00 0.00 H new ATOM 718 N LYS 1 54 -7.508 -0.432 3.963 1.00 0.00 N ATOM 719 CA LYS 1 54 -8.708 -1.025 4.535 1.00 0.00 C ATOM 720 C LYS 1 54 -8.654 -0.921 6.051 1.00 0.00 C ATOM 721 O LYS 1 54 -7.741 -1.450 6.685 1.00 0.00 O ATOM 722 CB LYS 1 54 -8.864 -2.487 4.114 1.00 0.00 C ATOM 723 CG LYS 1 54 -8.451 -2.762 2.679 1.00 0.00 C ATOM 724 CD LYS 1 54 -9.362 -3.786 2.025 1.00 0.00 C ATOM 725 CE LYS 1 54 -8.847 -5.198 2.241 1.00 0.00 C ATOM 726 NZ LYS 1 54 -9.788 -6.221 1.708 1.00 0.00 N ATOM 0 H LYS 1 54 -6.827 -1.102 3.606 1.00 0.00 H new ATOM 0 HA LYS 1 54 -9.573 -0.477 4.160 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 -8.268 -3.112 4.779 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -9.905 -2.784 4.245 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -8.476 -1.834 2.108 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -7.422 -3.122 2.658 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -10.368 -3.696 2.436 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -9.434 -3.582 0.957 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -7.877 -5.309 1.755 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -8.691 -5.368 3.306 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -9.399 -7.171 1.875 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -10.706 -6.133 2.189 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -9.917 -6.075 0.686 1.00 0.00 H new ATOM 740 N LYS 1 55 -9.627 -0.221 6.623 1.00 0.00 N ATOM 741 CA LYS 1 55 -9.694 -0.023 8.068 1.00 0.00 C ATOM 742 C LYS 1 55 -9.303 -1.287 8.823 1.00 0.00 C ATOM 743 O LYS 1 55 -9.833 -2.372 8.561 1.00 0.00 O ATOM 744 CB LYS 1 55 -11.102 0.411 8.477 1.00 0.00 C ATOM 745 CG LYS 1 55 -11.243 0.698 9.963 1.00 0.00 C ATOM 746 CD LYS 1 55 -12.222 1.832 10.221 1.00 0.00 C ATOM 747 CE LYS 1 55 -12.243 2.226 11.689 1.00 0.00 C ATOM 748 NZ LYS 1 55 -13.130 1.337 12.490 1.00 0.00 N ATOM 0 H LYS 1 55 -10.386 0.222 6.105 1.00 0.00 H new ATOM 0 HA LYS 1 55 -8.983 0.761 8.329 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 -11.375 1.304 7.915 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 -11.809 -0.370 8.198 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 -11.582 -0.201 10.478 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 -10.269 0.955 10.379 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 -11.948 2.696 9.615 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 -13.222 1.529 9.910 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 -11.230 2.185 12.090 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 -12.582 3.258 11.783 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 -13.117 1.639 13.485 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 -14.102 1.395 12.124 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 -12.792 0.356 12.421 1.00 0.00 H new ATOM 762 N ALA 1 56 -8.367 -1.141 9.761 1.00 0.00 N ATOM 763 CA ALA 1 56 -7.905 -2.270 10.558 1.00 0.00 C ATOM 764 C ALA 1 56 -9.075 -3.159 10.941 1.00 0.00 C ATOM 765 O ALA 1 56 -10.100 -2.680 11.427 1.00 0.00 O ATOM 766 CB ALA 1 56 -7.182 -1.797 11.805 1.00 0.00 C ATOM 0 H ALA 1 56 -7.917 -0.253 9.985 1.00 0.00 H new ATOM 0 HA ALA 1 56 -7.204 -2.845 9.953 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 -6.848 -2.660 12.381 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 -6.319 -1.195 11.519 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 -7.859 -1.195 12.412 1.00 0.00 H new ATOM 772 N GLY 1 57 -8.928 -4.444 10.692 1.00 0.00 N ATOM 773 CA GLY 1 57 -9.998 -5.373 10.988 1.00 0.00 C ATOM 774 C GLY 1 57 -10.527 -6.028 9.731 1.00 0.00 C ATOM 775 O GLY 1 57 -11.273 -7.005 9.798 1.00 0.00 O ATOM 0 H GLY 1 57 -8.090 -4.865 10.291 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -9.637 -6.139 11.674 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 -10.808 -4.848 11.494 1.00 0.00 H new ATOM 779 N THR 1 58 -10.126 -5.498 8.575 1.00 0.00 N ATOM 780 CA THR 1 58 -10.545 -6.055 7.299 1.00 0.00 C ATOM 781 C THR 1 58 -9.687 -7.270 6.959 1.00 0.00 C ATOM 782 O THR 1 58 -8.522 -7.130 6.592 1.00 0.00 O ATOM 783 CB THR 1 58 -10.420 -5.005 6.194 1.00 0.00 C ATOM 784 OG1 THR 1 58 -11.150 -3.837 6.526 1.00 0.00 O ATOM 785 CG2 THR 1 58 -10.918 -5.494 4.855 1.00 0.00 C ATOM 0 H THR 1 58 -9.513 -4.686 8.501 1.00 0.00 H new ATOM 0 HA THR 1 58 -11.588 -6.361 7.375 1.00 0.00 H new ATOM 0 HB THR 1 58 -9.354 -4.791 6.113 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -10.687 -3.355 7.243 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -10.803 -4.704 4.113 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -10.341 -6.366 4.549 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -11.971 -5.765 4.935 1.00 0.00 H new ATOM 793 N VAL 1 59 -10.260 -8.462 7.096 1.00 0.00 N ATOM 794 CA VAL 1 59 -9.528 -9.691 6.813 1.00 0.00 C ATOM 795 C VAL 1 59 -9.055 -9.734 5.365 1.00 0.00 C ATOM 796 O VAL 1 59 -9.852 -9.596 4.438 1.00 0.00 O ATOM 797 CB VAL 1 59 -10.381 -10.944 7.100 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -11.586 -11.001 6.172 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -9.538 -12.205 6.971 1.00 0.00 C ATOM 0 H VAL 1 59 -11.224 -8.602 7.400 1.00 0.00 H new ATOM 0 HA VAL 1 59 -8.663 -9.694 7.476 1.00 0.00 H new ATOM 0 HB VAL 1 59 -10.748 -10.882 8.125 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -12.173 -11.893 6.392 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -12.202 -10.115 6.321 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -11.247 -11.037 5.137 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -10.156 -13.079 7.177 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -9.138 -12.274 5.959 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -8.715 -12.167 7.684 1.00 0.00 H new ATOM 809 N CYS 1 60 -7.753 -9.926 5.176 1.00 0.00 N ATOM 810 CA CYS 1 60 -7.185 -9.984 3.827 1.00 0.00 C ATOM 811 C CYS 1 60 -6.376 -11.262 3.599 1.00 0.00 C ATOM 812 O CYS 1 60 -5.958 -11.539 2.475 1.00 0.00 O ATOM 813 CB CYS 1 60 -6.298 -8.762 3.547 1.00 0.00 C ATOM 814 SG CYS 1 60 -6.208 -7.553 4.906 1.00 0.00 S ATOM 0 H CYS 1 60 -7.075 -10.043 5.929 1.00 0.00 H new ATOM 0 HA CYS 1 60 -8.028 -9.984 3.136 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -5.289 -9.108 3.320 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -6.670 -8.258 2.655 1.00 0.00 H new ATOM 819 N ARG 1 61 -6.146 -12.033 4.657 1.00 0.00 N ATOM 820 CA ARG 1 61 -5.373 -13.265 4.536 1.00 0.00 C ATOM 821 C ARG 1 61 -5.764 -14.282 5.605 1.00 0.00 C ATOM 822 O ARG 1 61 -6.655 -14.039 6.419 1.00 0.00 O ATOM 823 CB ARG 1 61 -3.875 -12.962 4.631 1.00 0.00 C ATOM 824 CG ARG 1 61 -3.083 -13.411 3.414 1.00 0.00 C ATOM 825 CD ARG 1 61 -1.839 -12.560 3.213 1.00 0.00 C ATOM 826 NE ARG 1 61 -0.940 -12.618 4.364 1.00 0.00 N ATOM 827 CZ ARG 1 61 0.013 -11.720 4.605 1.00 0.00 C ATOM 828 NH1 ARG 1 61 0.195 -10.696 3.780 1.00 0.00 N ATOM 829 NH2 ARG 1 61 0.787 -11.846 5.674 1.00 0.00 N ATOM 0 H ARG 1 61 -6.480 -11.830 5.599 1.00 0.00 H new ATOM 0 HA ARG 1 61 -5.595 -13.698 3.561 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -3.738 -11.889 4.767 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -3.470 -13.450 5.518 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -2.795 -14.456 3.531 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -3.713 -13.352 2.526 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -1.309 -12.898 2.323 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -2.133 -11.526 3.035 1.00 0.00 H new ATOM 0 HE ARG 1 61 -1.049 -13.391 5.020 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 -0.397 -10.594 2.956 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 0.927 -10.012 3.970 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 0.652 -12.631 6.312 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 1.517 -11.158 5.859 1.00 0.00 H new ATOM 843 N ILE 1 62 -5.078 -15.419 5.593 1.00 0.00 N ATOM 844 CA ILE 1 62 -5.324 -16.488 6.551 1.00 0.00 C ATOM 845 C ILE 1 62 -4.162 -17.466 6.555 1.00 0.00 C ATOM 846 O ILE 1 62 -3.747 -17.959 5.506 1.00 0.00 O ATOM 847 CB ILE 1 62 -6.626 -17.277 6.264 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -7.327 -16.768 5.002 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -7.558 -17.197 7.461 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -6.442 -16.769 3.774 1.00 0.00 C ATOM 0 H ILE 1 62 -4.338 -15.625 4.921 1.00 0.00 H new ATOM 0 HA ILE 1 62 -5.432 -16.004 7.522 1.00 0.00 H new ATOM 0 HB ILE 1 62 -6.357 -18.319 6.091 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -8.203 -17.387 4.809 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -7.686 -15.754 5.180 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -8.470 -17.755 7.250 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -7.066 -17.624 8.335 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -7.807 -16.155 7.659 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -7.006 -16.396 2.919 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -5.578 -16.127 3.947 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -6.104 -17.785 3.570 1.00 0.00 H new ATOM 862 N ALA 1 63 -3.638 -17.739 7.737 1.00 0.00 N ATOM 863 CA ALA 1 63 -2.519 -18.657 7.876 1.00 0.00 C ATOM 864 C ALA 1 63 -2.844 -20.023 7.281 1.00 0.00 C ATOM 865 O ALA 1 63 -2.376 -20.363 6.195 1.00 0.00 O ATOM 866 CB ALA 1 63 -2.122 -18.790 9.336 1.00 0.00 C ATOM 0 H ALA 1 63 -3.969 -17.339 8.615 1.00 0.00 H new ATOM 0 HA ALA 1 63 -1.676 -18.246 7.320 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -1.283 -19.480 9.424 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -1.831 -17.814 9.724 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -2.967 -19.171 9.910 1.00 0.00 H new ATOM 872 N ARG 1 64 -3.646 -20.800 7.998 1.00 0.00 N ATOM 873 CA ARG 1 64 -4.028 -22.132 7.537 1.00 0.00 C ATOM 874 C ARG 1 64 -5.283 -22.624 8.248 1.00 0.00 C ATOM 875 O ARG 1 64 -5.321 -23.742 8.763 1.00 0.00 O ATOM 876 CB ARG 1 64 -2.882 -23.121 7.767 1.00 0.00 C ATOM 877 CG ARG 1 64 -1.751 -22.996 6.759 1.00 0.00 C ATOM 878 CD ARG 1 64 -0.611 -22.146 7.299 1.00 0.00 C ATOM 879 NE ARG 1 64 0.640 -22.897 7.386 1.00 0.00 N ATOM 880 CZ ARG 1 64 0.984 -23.655 8.426 1.00 0.00 C ATOM 881 NH1 ARG 1 64 0.177 -23.768 9.474 1.00 0.00 N ATOM 882 NH2 ARG 1 64 2.141 -24.302 8.419 1.00 0.00 N ATOM 0 H ARG 1 64 -4.044 -20.534 8.898 1.00 0.00 H new ATOM 0 HA ARG 1 64 -4.241 -22.067 6.470 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -2.481 -22.971 8.769 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -3.278 -24.136 7.731 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -1.377 -23.988 6.506 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -2.131 -22.554 5.838 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -0.469 -21.279 6.654 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -0.877 -21.769 8.287 1.00 0.00 H new ATOM 0 HE ARG 1 64 1.290 -22.837 6.602 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -0.714 -23.272 9.487 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 0.448 -24.351 10.266 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 2.767 -24.219 7.618 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 2.405 -24.883 9.215 1.00 0.00 H new ATOM 896 N GLY 1 65 -6.310 -21.786 8.274 1.00 0.00 N ATOM 897 CA GLY 1 65 -7.551 -22.160 8.925 1.00 0.00 C ATOM 898 C GLY 1 65 -8.297 -20.966 9.480 1.00 0.00 C ATOM 899 O GLY 1 65 -8.915 -20.208 8.731 1.00 0.00 O ATOM 0 H GLY 1 65 -6.307 -20.855 7.857 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -8.188 -22.683 8.212 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -7.337 -22.859 9.734 1.00 0.00 H new ATOM 903 N ASP 1 66 -8.237 -20.794 10.795 1.00 0.00 N ATOM 904 CA ASP 1 66 -8.912 -19.680 11.446 1.00 0.00 C ATOM 905 C ASP 1 66 -8.589 -19.633 12.936 1.00 0.00 C ATOM 906 O ASP 1 66 -9.339 -20.146 13.765 1.00 0.00 O ATOM 907 CB ASP 1 66 -10.423 -19.777 11.243 1.00 0.00 C ATOM 908 CG ASP 1 66 -10.959 -21.165 11.534 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -10.662 -22.093 10.752 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -11.677 -21.325 12.544 1.00 0.00 O ATOM 0 H ASP 1 66 -7.729 -21.410 11.429 1.00 0.00 H new ATOM 0 HA ASP 1 66 -8.550 -18.760 10.988 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -10.921 -19.055 11.891 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -10.667 -19.505 10.216 1.00 0.00 H new ATOM 915 N TRP 1 67 -7.467 -19.006 13.260 1.00 0.00 N ATOM 916 CA TRP 1 67 -7.024 -18.871 14.644 1.00 0.00 C ATOM 917 C TRP 1 67 -6.905 -17.400 15.007 1.00 0.00 C ATOM 918 O TRP 1 67 -7.684 -16.871 15.800 1.00 0.00 O ATOM 919 CB TRP 1 67 -5.672 -19.568 14.839 1.00 0.00 C ATOM 920 CG TRP 1 67 -5.111 -20.131 13.571 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -4.487 -19.442 12.573 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -5.139 -21.498 13.161 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -4.122 -20.302 11.567 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -4.511 -21.571 11.906 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -5.633 -22.668 13.737 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -4.366 -22.769 11.216 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -5.489 -23.860 13.053 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -4.859 -23.903 11.802 1.00 0.00 C ATOM 0 H TRP 1 67 -6.841 -18.579 12.578 1.00 0.00 H new ATOM 0 HA TRP 1 67 -7.759 -19.342 15.296 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -4.961 -18.857 15.259 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -5.786 -20.372 15.567 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -4.307 -18.377 12.574 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -3.640 -20.039 10.707 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -6.120 -22.643 14.701 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -3.881 -22.804 10.251 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -5.868 -24.772 13.489 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -4.761 -24.849 11.291 1.00 0.00 H new ATOM 939 N ASN 1 68 -5.926 -16.749 14.400 1.00 0.00 N ATOM 940 CA ASN 1 68 -5.686 -15.330 14.622 1.00 0.00 C ATOM 941 C ASN 1 68 -6.269 -14.514 13.472 1.00 0.00 C ATOM 942 O ASN 1 68 -6.646 -13.355 13.646 1.00 0.00 O ATOM 943 CB ASN 1 68 -4.187 -15.053 14.755 1.00 0.00 C ATOM 944 CG ASN 1 68 -3.474 -16.099 15.592 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -3.175 -17.242 14.984 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -3.196 -15.883 16.771 1.00 0.00 N flip ATOM 0 H ASN 1 68 -5.278 -17.185 13.743 1.00 0.00 H new ATOM 0 HA ASN 1 68 -6.176 -15.037 15.550 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -3.738 -15.019 13.762 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -4.041 -14.071 15.205 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -3.444 -14.991 17.198 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -2.717 -16.596 17.321 1.00 0.00 H new ATOM 953 N ASP 1 69 -6.346 -15.137 12.296 1.00 0.00 N ATOM 954 CA ASP 1 69 -6.891 -14.486 11.110 1.00 0.00 C ATOM 955 C ASP 1 69 -6.059 -13.278 10.704 1.00 0.00 C ATOM 956 O ASP 1 69 -5.686 -12.460 11.543 1.00 0.00 O ATOM 957 CB ASP 1 69 -8.330 -14.045 11.363 1.00 0.00 C ATOM 958 CG ASP 1 69 -9.329 -15.162 11.131 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -9.244 -16.190 11.834 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -10.198 -15.007 10.246 1.00 0.00 O ATOM 0 H ASP 1 69 -6.036 -16.096 12.142 1.00 0.00 H new ATOM 0 HA ASP 1 69 -6.865 -15.212 10.297 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -8.422 -13.687 12.388 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -8.570 -13.206 10.710 1.00 0.00 H new ATOM 965 N ASP 1 70 -5.785 -13.164 9.410 1.00 0.00 N ATOM 966 CA ASP 1 70 -5.010 -12.044 8.895 1.00 0.00 C ATOM 967 C ASP 1 70 -5.895 -10.814 8.757 1.00 0.00 C ATOM 968 O ASP 1 70 -6.963 -10.876 8.146 1.00 0.00 O ATOM 969 CB ASP 1 70 -4.391 -12.400 7.547 1.00 0.00 C ATOM 970 CG ASP 1 70 -3.228 -11.501 7.196 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -3.304 -10.298 7.509 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -2.242 -11.999 6.615 1.00 0.00 O ATOM 0 H ASP 1 70 -6.087 -13.832 8.701 1.00 0.00 H new ATOM 0 HA ASP 1 70 -4.207 -11.824 9.599 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -4.054 -13.436 7.567 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -5.152 -12.327 6.770 1.00 0.00 H new ATOM 977 N TYR 1 71 -5.467 -9.703 9.349 1.00 0.00 N ATOM 978 CA TYR 1 71 -6.268 -8.488 9.306 1.00 0.00 C ATOM 979 C TYR 1 71 -5.469 -7.234 9.002 1.00 0.00 C ATOM 980 O TYR 1 71 -4.331 -7.072 9.442 1.00 0.00 O ATOM 981 CB TYR 1 71 -6.977 -8.310 10.637 1.00 0.00 C ATOM 982 CG TYR 1 71 -8.203 -9.160 10.753 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -9.343 -8.836 10.046 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -8.220 -10.284 11.559 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -10.479 -9.605 10.135 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -9.349 -11.066 11.658 1.00 0.00 C ATOM 987 CZ TYR 1 71 -10.481 -10.724 10.943 1.00 0.00 C ATOM 988 OH TYR 1 71 -11.614 -11.500 11.038 1.00 0.00 O ATOM 0 H TYR 1 71 -4.585 -9.620 9.855 1.00 0.00 H new ATOM 0 HA TYR 1 71 -6.976 -8.614 8.487 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -6.290 -8.557 11.446 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -7.252 -7.263 10.761 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -9.343 -7.962 9.411 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -7.336 -10.552 12.118 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -11.363 -9.336 9.577 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -9.350 -11.941 12.291 1.00 0.00 H new ATOM 0 HH TYR 1 71 -11.447 -12.249 11.647 1.00 0.00 H new ATOM 998 N CYS 1 72 -6.111 -6.333 8.267 1.00 0.00 N ATOM 999 CA CYS 1 72 -5.516 -5.055 7.911 1.00 0.00 C ATOM 1000 C CYS 1 72 -5.225 -4.244 9.169 1.00 0.00 C ATOM 1001 O CYS 1 72 -5.771 -4.527 10.237 1.00 0.00 O ATOM 1002 CB CYS 1 72 -6.472 -4.273 7.009 1.00 0.00 C ATOM 1003 SG CYS 1 72 -6.044 -4.315 5.243 1.00 0.00 S ATOM 0 H CYS 1 72 -7.054 -6.469 7.904 1.00 0.00 H new ATOM 0 HA CYS 1 72 -4.582 -5.237 7.379 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -7.479 -4.671 7.136 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 -6.496 -3.235 7.340 1.00 0.00 H new ATOM 1008 N THR 1 73 -4.373 -3.235 9.039 1.00 0.00 N ATOM 1009 CA THR 1 73 -4.020 -2.385 10.170 1.00 0.00 C ATOM 1010 C THR 1 73 -4.360 -0.920 9.895 1.00 0.00 C ATOM 1011 O THR 1 73 -4.134 -0.055 10.742 1.00 0.00 O ATOM 1012 CB THR 1 73 -2.533 -2.530 10.490 1.00 0.00 C ATOM 1013 OG1 THR 1 73 -1.740 -2.005 9.441 1.00 0.00 O ATOM 1014 CG2 THR 1 73 -2.110 -3.966 10.712 1.00 0.00 C ATOM 0 H THR 1 73 -3.914 -2.985 8.163 1.00 0.00 H new ATOM 0 HA THR 1 73 -4.606 -2.708 11.030 1.00 0.00 H new ATOM 0 HB THR 1 73 -2.379 -1.974 11.415 1.00 0.00 H new ATOM 0 HG1 THR 1 73 -0.835 -2.376 9.498 1.00 0.00 H new ATOM 0 HG21 THR 1 73 -1.044 -4.001 10.935 1.00 0.00 H new ATOM 0 HG22 THR 1 73 -2.669 -4.385 11.548 1.00 0.00 H new ATOM 0 HG23 THR 1 73 -2.312 -4.548 9.813 1.00 0.00 H new ATOM 1022 N GLY 1 74 -4.907 -0.646 8.712 1.00 0.00 N ATOM 1023 CA GLY 1 74 -5.270 0.715 8.358 1.00 0.00 C ATOM 1024 C GLY 1 74 -4.096 1.675 8.421 1.00 0.00 C ATOM 1025 O GLY 1 74 -4.285 2.889 8.494 1.00 0.00 O ATOM 0 H GLY 1 74 -5.105 -1.342 7.994 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 -5.687 0.724 7.351 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 -6.054 1.063 9.030 1.00 0.00 H new ATOM 1029 N LYS 1 75 -2.882 1.134 8.394 1.00 0.00 N ATOM 1030 CA LYS 1 75 -1.678 1.957 8.451 1.00 0.00 C ATOM 1031 C LYS 1 75 -0.732 1.644 7.292 1.00 0.00 C ATOM 1032 O LYS 1 75 0.155 2.438 6.975 1.00 0.00 O ATOM 1033 CB LYS 1 75 -0.956 1.745 9.782 1.00 0.00 C ATOM 1034 CG LYS 1 75 -0.409 0.337 9.960 1.00 0.00 C ATOM 1035 CD LYS 1 75 1.049 0.354 10.394 1.00 0.00 C ATOM 1036 CE LYS 1 75 1.383 -0.843 11.269 1.00 0.00 C ATOM 1037 NZ LYS 1 75 2.852 -1.059 11.379 1.00 0.00 N ATOM 0 H LYS 1 75 -2.706 0.131 8.333 1.00 0.00 H new ATOM 0 HA LYS 1 75 -1.984 3.000 8.367 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 -0.134 2.457 9.858 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 -1.644 1.964 10.598 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 -1.004 -0.194 10.703 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 -0.504 -0.212 9.023 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 1.692 0.353 9.514 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 1.257 1.274 10.940 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 0.963 -0.694 12.264 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 0.915 -1.736 10.856 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 3.037 -1.884 11.984 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 3.250 -1.227 10.433 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 3.296 -0.217 11.797 1.00 0.00 H new ATOM 1051 N SER 1 76 -0.918 0.486 6.663 1.00 0.00 N ATOM 1052 CA SER 1 76 -0.074 0.079 5.547 1.00 0.00 C ATOM 1053 C SER 1 76 -0.861 -0.757 4.545 1.00 0.00 C ATOM 1054 O SER 1 76 -2.010 -1.124 4.791 1.00 0.00 O ATOM 1055 CB SER 1 76 1.130 -0.715 6.057 1.00 0.00 C ATOM 1056 OG SER 1 76 0.790 -2.074 6.276 1.00 0.00 O ATOM 0 H SER 1 76 -1.646 -0.185 6.908 1.00 0.00 H new ATOM 0 HA SER 1 76 0.278 0.979 5.043 1.00 0.00 H new ATOM 0 HB2 SER 1 76 1.943 -0.652 5.334 1.00 0.00 H new ATOM 0 HB3 SER 1 76 1.494 -0.274 6.985 1.00 0.00 H new ATOM 0 HG SER 1 76 1.577 -2.560 6.600 1.00 0.00 H new ATOM 1062 N SER 1 77 -0.229 -1.063 3.416 1.00 0.00 N ATOM 1063 CA SER 1 77 -0.863 -1.866 2.377 1.00 0.00 C ATOM 1064 C SER 1 77 -0.626 -3.357 2.617 1.00 0.00 C ATOM 1065 O SER 1 77 -0.884 -4.183 1.741 1.00 0.00 O ATOM 1066 CB SER 1 77 -0.325 -1.471 1.001 1.00 0.00 C ATOM 1067 OG SER 1 77 -1.383 -1.285 0.078 1.00 0.00 O ATOM 0 H SER 1 77 0.722 -0.767 3.198 1.00 0.00 H new ATOM 0 HA SER 1 77 -1.936 -1.676 2.411 1.00 0.00 H new ATOM 0 HB2 SER 1 77 0.256 -0.553 1.084 1.00 0.00 H new ATOM 0 HB3 SER 1 77 0.351 -2.244 0.635 1.00 0.00 H new ATOM 0 HG SER 1 77 -1.072 -0.732 -0.669 1.00 0.00 H new ATOM 1073 N ASP 1 78 -0.127 -3.696 3.804 1.00 0.00 N ATOM 1074 CA ASP 1 78 0.148 -5.086 4.146 1.00 0.00 C ATOM 1075 C ASP 1 78 -0.881 -5.624 5.136 1.00 0.00 C ATOM 1076 O ASP 1 78 -1.460 -4.872 5.919 1.00 0.00 O ATOM 1077 CB ASP 1 78 1.554 -5.218 4.734 1.00 0.00 C ATOM 1078 CG ASP 1 78 2.602 -5.486 3.672 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 3.095 -4.512 3.066 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 2.929 -6.670 3.447 1.00 0.00 O ATOM 0 H ASP 1 78 0.094 -3.028 4.542 1.00 0.00 H new ATOM 0 HA ASP 1 78 0.084 -5.676 3.231 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 1.808 -4.303 5.269 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 1.565 -6.027 5.464 1.00 0.00 H new ATOM 1085 N CYS 1 79 -1.098 -6.934 5.091 1.00 0.00 N ATOM 1086 CA CYS 1 79 -2.052 -7.589 5.978 1.00 0.00 C ATOM 1087 C CYS 1 79 -1.378 -8.735 6.736 1.00 0.00 C ATOM 1088 O CYS 1 79 -1.171 -9.814 6.182 1.00 0.00 O ATOM 1089 CB CYS 1 79 -3.237 -8.124 5.170 1.00 0.00 C ATOM 1090 SG CYS 1 79 -4.775 -8.302 6.130 1.00 0.00 S ATOM 0 H CYS 1 79 -0.623 -7.566 4.446 1.00 0.00 H new ATOM 0 HA CYS 1 79 -2.413 -6.857 6.701 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -3.422 -7.454 4.330 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -2.969 -9.094 4.751 1.00 0.00 H new ATOM 1095 N PRO 1 80 -1.019 -8.516 8.016 1.00 0.00 N ATOM 1096 CA PRO 1 80 -0.361 -9.539 8.840 1.00 0.00 C ATOM 1097 C PRO 1 80 -1.316 -10.640 9.300 1.00 0.00 C ATOM 1098 O PRO 1 80 -2.408 -10.363 9.797 1.00 0.00 O ATOM 1099 CB PRO 1 80 0.146 -8.741 10.041 1.00 0.00 C ATOM 1100 CG PRO 1 80 -0.805 -7.602 10.162 1.00 0.00 C ATOM 1101 CD PRO 1 80 -1.217 -7.254 8.757 1.00 0.00 C ATOM 0 HA PRO 1 80 0.419 -10.063 8.287 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 0.154 -9.349 10.946 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 1.166 -8.391 9.883 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 -1.670 -7.878 10.765 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 -0.333 -6.750 10.652 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 -2.254 -6.922 8.714 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 -0.607 -6.449 8.348 1.00 0.00 H new ATOM 1109 N TRP 1 81 -0.889 -11.894 9.132 1.00 0.00 N ATOM 1110 CA TRP 1 81 -1.694 -13.059 9.531 1.00 0.00 C ATOM 1111 C TRP 1 81 -2.338 -12.848 10.897 1.00 0.00 C ATOM 1112 O TRP 1 81 -3.402 -13.392 11.183 1.00 0.00 O ATOM 1113 CB TRP 1 81 -0.841 -14.337 9.603 1.00 0.00 C ATOM 1114 CG TRP 1 81 0.465 -14.267 8.877 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 1.636 -13.733 9.332 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 0.730 -14.762 7.569 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 2.614 -13.866 8.377 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 2.080 -14.497 7.285 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -0.050 -15.405 6.612 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 2.669 -14.856 6.078 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 0.532 -15.763 5.410 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 1.882 -15.488 5.152 1.00 0.00 C ATOM 0 H TRP 1 81 0.013 -12.133 8.721 1.00 0.00 H new ATOM 0 HA TRP 1 81 -2.465 -13.172 8.769 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -0.645 -14.567 10.650 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -1.421 -15.166 9.198 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 1.773 -13.274 10.300 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 3.579 -13.547 8.466 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -1.091 -15.620 6.805 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 3.709 -14.644 5.878 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -0.062 -16.262 4.659 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 2.310 -15.780 4.204 1.00 0.00 H new ATOM 1133 N ASN 1 82 -1.650 -12.082 11.739 1.00 0.00 N ATOM 1134 CA ASN 1 82 -2.093 -11.797 13.108 1.00 0.00 C ATOM 1135 C ASN 1 82 -1.495 -12.818 14.070 1.00 0.00 C ATOM 1136 O ASN 1 82 -2.046 -13.083 15.138 1.00 0.00 O ATOM 1137 CB ASN 1 82 -3.620 -11.814 13.219 1.00 0.00 C ATOM 1138 CG ASN 1 82 -4.116 -11.126 14.476 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -4.074 -11.694 15.567 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -4.590 -9.894 14.327 1.00 0.00 N ATOM 0 H ASN 1 82 -0.765 -11.638 11.494 1.00 0.00 H new ATOM 0 HA ASN 1 82 -1.747 -10.797 13.371 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -4.050 -11.324 12.346 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -3.971 -12.846 13.210 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -4.938 -9.380 15.136 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -4.606 -9.462 13.403 1.00 0.00 H new ATOM 1147 N HIS 1 83 -0.366 -13.400 13.669 1.00 0.00 N ATOM 1148 CA HIS 1 83 0.311 -14.407 14.474 1.00 0.00 C ATOM 1149 C HIS 1 83 1.585 -13.845 15.096 1.00 0.00 C ATOM 1150 O HIS 1 83 1.829 -14.116 16.291 1.00 0.00 O ATOM 1151 CB HIS 1 83 0.639 -15.623 13.606 1.00 0.00 C ATOM 1152 CG HIS 1 83 -0.567 -16.229 12.959 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -1.715 -15.661 12.518 1.00 0.00 N flip ATOM 1154 CD2 HIS 1 83 -0.688 -17.577 12.700 1.00 0.00 C flip ATOM 1155 CE1 HIS 1 83 -2.497 -16.664 12.008 1.00 0.00 C flip ATOM 1156 NE2 HIS 1 83 -1.857 -17.808 12.128 1.00 0.00 N flip ATOM 1157 OXT HIS 1 83 2.330 -13.140 14.383 1.00 0.00 O ATOM 0 H HIS 1 83 0.099 -13.188 12.786 1.00 0.00 H new ATOM 0 HA HIS 1 83 -0.354 -14.708 15.284 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 1.349 -15.328 12.833 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 1.131 -16.377 14.220 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 0.055 -18.327 12.928 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -3.479 -16.537 11.577 1.00 0.00 H new ATOM 0 HE2 HIS 1 83 -2.205 -18.719 11.830 1.00 0.00 H new