USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 449 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 22 ASN : amide:sc= -4.26! C(o=-4.3!,f=-8!) USER MOD Set 2.1: A 5 ASN : amide:sc= -2.55! C(o=-3.4!,f=-8.6!) USER MOD Set 2.2: A 7 GLN : amide:sc= -2.03! C(o=-3.4!,f=-7.8!) USER MOD Set 2.3: A 13 THR OG1 : rot 150:sc= 1.18 USER MOD Single : A 1 LEU N :NH3+ 138:sc= 0.0145 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -8.93! C(o=-8.9!,f=-9.6!) USER MOD Single : A 6 GLN :FLIP amide:sc= -2.88 F(o=-5.7!,f=-2.9) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.132 K(o=-0.13,f=-1.5!) USER MOD Single : A 14 THR OG1 : rot -170:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc=0.000961 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -7:sc= 0.74 USER MOD Single : A 25 LYS NZ :NH3+ -118:sc= -0.988 (180deg=-2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 HIS :FLIP no HE2:sc= -1.15 F(o=-2.6!,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -111:sc= -1.35 (180deg=-3.7!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 56 THR OG1 : rot 180:sc= -4.57! USER MOD Single : A 60 ASN : amide:sc= -1.7! C(o=-1.7!,f=-19!) USER MOD Single : A 61 ASN : amide:sc= -0.135 X(o=-0.14,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -6.244 -15.236 2.228 1.00 0.00 N ATOM 2 CA LEU A 1 -5.878 -14.260 1.217 1.00 0.00 C ATOM 3 C LEU A 1 -4.691 -13.434 1.716 1.00 0.00 C ATOM 4 O LEU A 1 -4.681 -12.985 2.861 1.00 0.00 O ATOM 5 CB LEU A 1 -7.092 -13.416 0.823 1.00 0.00 C ATOM 6 CG LEU A 1 -6.808 -12.208 -0.072 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.647 -12.633 -1.533 1.00 0.00 C ATOM 8 CD2 LEU A 1 -7.885 -11.134 0.098 1.00 0.00 C ATOM 0 H1 LEU A 1 -7.280 -15.282 2.308 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.876 -16.170 1.958 1.00 0.00 H new ATOM 0 H3 LEU A 1 -5.838 -14.956 3.144 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.556 -14.761 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.807 -14.061 0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.575 -13.062 1.734 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.862 -11.767 0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.446 -11.755 -2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.817 -13.334 -1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.564 -13.113 -1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.659 -10.287 -0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -8.857 -11.547 -0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.907 -10.802 1.136 1.00 0.00 H new ATOM 22 N GLU A 2 -3.719 -13.259 0.832 1.00 0.00 N ATOM 23 CA GLU A 2 -2.530 -12.495 1.169 1.00 0.00 C ATOM 24 C GLU A 2 -2.541 -11.149 0.443 1.00 0.00 C ATOM 25 O GLU A 2 -2.998 -11.057 -0.696 1.00 0.00 O ATOM 26 CB GLU A 2 -1.261 -13.284 0.843 1.00 0.00 C ATOM 27 CG GLU A 2 -1.371 -14.729 1.336 1.00 0.00 C ATOM 28 CD GLU A 2 -0.131 -15.537 0.949 1.00 0.00 C ATOM 29 OE1 GLU A 2 0.329 -15.355 -0.199 1.00 0.00 O ATOM 30 OE2 GLU A 2 0.330 -16.317 1.811 1.00 0.00 O ATOM 0 H GLU A 2 -3.731 -13.633 -0.117 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.535 -12.306 2.243 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.090 -13.275 -0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.400 -12.802 1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.492 -14.739 2.419 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.260 -15.195 0.911 1.00 0.00 H new ATOM 37 N CYS A 3 -2.031 -10.137 1.130 1.00 0.00 N ATOM 38 CA CYS A 3 -1.976 -8.800 0.565 1.00 0.00 C ATOM 39 C CYS A 3 -0.610 -8.195 0.894 1.00 0.00 C ATOM 40 O CYS A 3 -0.124 -8.324 2.017 1.00 0.00 O ATOM 41 CB CYS A 3 -3.125 -7.924 1.070 1.00 0.00 C ATOM 42 SG CYS A 3 -4.776 -8.711 1.003 1.00 0.00 S ATOM 0 H CYS A 3 -1.652 -10.217 2.074 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.097 -8.855 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.917 -7.635 2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.151 -7.007 0.481 1.00 0.00 H new ATOM 47 N HIS A 4 -0.029 -7.548 -0.105 1.00 0.00 N ATOM 48 CA HIS A 4 1.272 -6.922 0.064 1.00 0.00 C ATOM 49 C HIS A 4 1.187 -5.847 1.150 1.00 0.00 C ATOM 50 O HIS A 4 0.134 -5.244 1.350 1.00 0.00 O ATOM 51 CB HIS A 4 1.791 -6.379 -1.269 1.00 0.00 C ATOM 52 CG HIS A 4 2.492 -7.410 -2.121 1.00 0.00 C ATOM 53 ND1 HIS A 4 3.865 -7.587 -2.106 1.00 0.00 N ATOM 54 CD2 HIS A 4 1.996 -8.317 -3.011 1.00 0.00 C ATOM 55 CE1 HIS A 4 4.170 -8.558 -2.954 1.00 0.00 C ATOM 56 NE2 HIS A 4 3.011 -9.009 -3.514 1.00 0.00 N ATOM 0 H HIS A 4 -0.435 -7.443 -1.035 1.00 0.00 H new ATOM 0 HA HIS A 4 1.997 -7.666 0.394 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.954 -5.966 -1.832 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.479 -5.557 -1.072 1.00 0.00 H new ATOM 0 HD1 HIS A 4 4.529 -7.060 -1.539 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.954 -8.450 -3.264 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.163 -8.928 -3.165 1.00 0.00 H new ATOM 65 N ASN A 5 2.310 -5.642 1.823 1.00 0.00 N ATOM 66 CA ASN A 5 2.376 -4.650 2.883 1.00 0.00 C ATOM 67 C ASN A 5 3.647 -3.815 2.716 1.00 0.00 C ATOM 68 O ASN A 5 4.067 -3.125 3.644 1.00 0.00 O ATOM 69 CB ASN A 5 2.426 -5.318 4.258 1.00 0.00 C ATOM 70 CG ASN A 5 3.817 -5.888 4.541 1.00 0.00 C ATOM 71 OD1 ASN A 5 4.815 -5.186 4.546 1.00 0.00 O ATOM 72 ND2 ASN A 5 3.828 -7.197 4.775 1.00 0.00 N ATOM 0 H ASN A 5 3.181 -6.146 1.655 1.00 0.00 H new ATOM 0 HA ASN A 5 1.485 -4.025 2.817 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.163 -4.593 5.028 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.685 -6.116 4.305 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.708 -7.672 4.974 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.956 -7.726 4.756 1.00 0.00 H new ATOM 79 N GLN A 6 4.223 -3.905 1.526 1.00 0.00 N ATOM 80 CA GLN A 6 5.438 -3.166 1.226 1.00 0.00 C ATOM 81 C GLN A 6 5.169 -1.660 1.273 1.00 0.00 C ATOM 82 O GLN A 6 4.159 -1.190 0.753 1.00 0.00 O ATOM 83 CB GLN A 6 6.009 -3.578 -0.133 1.00 0.00 C ATOM 84 CG GLN A 6 5.467 -2.684 -1.249 1.00 0.00 C ATOM 85 CD GLN A 6 6.169 -2.977 -2.577 1.00 0.00 C ATOM 86 OE1 GLN A 6 6.158 -4.261 -2.922 1.00 0.00 O flip ATOM 87 NE2 GLN A 6 6.687 -2.096 -3.243 1.00 0.00 N flip ATOM 0 H GLN A 6 3.871 -4.478 0.759 1.00 0.00 H new ATOM 0 HA GLN A 6 6.183 -3.407 1.985 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.097 -3.516 -0.108 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.754 -4.618 -0.339 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.394 -2.843 -1.358 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.609 -1.637 -0.982 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.659 -1.129 -2.920 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.148 -2.326 -4.123 1.00 0.00 H new ATOM 96 N GLN A 7 6.091 -0.946 1.903 1.00 0.00 N ATOM 97 CA GLN A 7 5.966 0.496 2.025 1.00 0.00 C ATOM 98 C GLN A 7 6.954 1.196 1.090 1.00 0.00 C ATOM 99 O GLN A 7 8.086 0.744 0.927 1.00 0.00 O ATOM 100 CB GLN A 7 6.172 0.943 3.474 1.00 0.00 C ATOM 101 CG GLN A 7 5.492 -0.022 4.447 1.00 0.00 C ATOM 102 CD GLN A 7 6.347 -1.270 4.669 1.00 0.00 C ATOM 103 OE1 GLN A 7 7.459 -1.388 4.179 1.00 0.00 O ATOM 104 NE2 GLN A 7 5.770 -2.194 5.432 1.00 0.00 N ATOM 0 H GLN A 7 6.927 -1.340 2.334 1.00 0.00 H new ATOM 0 HA GLN A 7 4.955 0.780 1.731 1.00 0.00 H new ATOM 0 HB2 GLN A 7 7.238 0.996 3.694 1.00 0.00 H new ATOM 0 HB3 GLN A 7 5.769 1.946 3.610 1.00 0.00 H new ATOM 0 HG2 GLN A 7 5.319 0.479 5.400 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.516 -0.310 4.056 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.837 -2.032 5.811 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.261 -3.064 5.638 1.00 0.00 H new ATOM 113 N SER A 8 6.489 2.287 0.499 1.00 0.00 N ATOM 114 CA SER A 8 7.318 3.053 -0.416 1.00 0.00 C ATOM 115 C SER A 8 8.049 2.111 -1.374 1.00 0.00 C ATOM 116 O SER A 8 7.454 1.174 -1.903 1.00 0.00 O ATOM 117 CB SER A 8 8.323 3.920 0.346 1.00 0.00 C ATOM 118 OG SER A 8 7.726 4.572 1.464 1.00 0.00 O ATOM 0 H SER A 8 5.549 2.659 0.636 1.00 0.00 H new ATOM 0 HA SER A 8 6.671 3.715 -0.991 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.151 3.299 0.688 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.742 4.667 -0.328 1.00 0.00 H new ATOM 0 HG SER A 8 8.400 5.114 1.925 1.00 0.00 H new ATOM 124 N SER A 9 9.330 2.392 -1.567 1.00 0.00 N ATOM 125 CA SER A 9 10.149 1.581 -2.452 1.00 0.00 C ATOM 126 C SER A 9 10.844 0.476 -1.655 1.00 0.00 C ATOM 127 O SER A 9 11.847 -0.079 -2.101 1.00 0.00 O ATOM 128 CB SER A 9 11.183 2.438 -3.185 1.00 0.00 C ATOM 129 OG SER A 9 12.349 2.659 -2.396 1.00 0.00 O ATOM 0 H SER A 9 9.820 3.170 -1.126 1.00 0.00 H new ATOM 0 HA SER A 9 9.499 1.127 -3.199 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.464 1.949 -4.118 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.737 3.397 -3.450 1.00 0.00 H new ATOM 0 HG SER A 9 12.985 3.208 -2.899 1.00 0.00 H new ATOM 135 N GLN A 10 10.283 0.189 -0.489 1.00 0.00 N ATOM 136 CA GLN A 10 10.837 -0.841 0.374 1.00 0.00 C ATOM 137 C GLN A 10 10.622 -2.224 -0.243 1.00 0.00 C ATOM 138 O GLN A 10 9.891 -2.363 -1.223 1.00 0.00 O ATOM 139 CB GLN A 10 10.230 -0.765 1.776 1.00 0.00 C ATOM 140 CG GLN A 10 10.229 0.673 2.297 1.00 0.00 C ATOM 141 CD GLN A 10 11.516 0.978 3.067 1.00 0.00 C ATOM 142 OE1 GLN A 10 12.130 0.112 3.669 1.00 0.00 O ATOM 143 NE2 GLN A 10 11.889 2.253 3.014 1.00 0.00 N ATOM 0 H GLN A 10 9.451 0.651 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 10 11.909 -0.671 0.468 1.00 0.00 H new ATOM 0 HB2 GLN A 10 9.210 -1.149 1.756 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.796 -1.401 2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 10 10.128 1.366 1.462 1.00 0.00 H new ATOM 0 HG3 GLN A 10 9.367 0.828 2.946 1.00 0.00 H new ATOM 0 HE21 GLN A 10 11.329 2.927 2.492 1.00 0.00 H new ATOM 0 HE22 GLN A 10 12.735 2.557 3.495 1.00 0.00 H new ATOM 152 N PRO A 11 11.270 -3.212 0.356 1.00 0.00 N ATOM 153 CA PRO A 11 11.211 -4.613 -0.064 1.00 0.00 C ATOM 154 C PRO A 11 9.764 -5.108 -0.021 1.00 0.00 C ATOM 155 O PRO A 11 9.083 -4.954 0.992 1.00 0.00 O ATOM 156 CB PRO A 11 12.042 -5.343 0.993 1.00 0.00 C ATOM 157 CG PRO A 11 12.971 -4.285 1.512 1.00 0.00 C ATOM 158 CD PRO A 11 12.138 -3.034 1.523 1.00 0.00 C ATOM 0 HA PRO A 11 11.576 -4.771 -1.079 1.00 0.00 H new ATOM 0 HB2 PRO A 11 11.414 -5.748 1.786 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.591 -6.181 0.562 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.335 -4.530 2.510 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.846 -4.175 0.872 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.563 -2.939 2.444 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.753 -2.138 1.437 1.00 0.00 H new ATOM 166 N PRO A 12 9.337 -5.692 -1.131 1.00 0.00 N ATOM 167 CA PRO A 12 7.991 -6.238 -1.312 1.00 0.00 C ATOM 168 C PRO A 12 7.721 -7.315 -0.259 1.00 0.00 C ATOM 169 O PRO A 12 8.474 -8.282 -0.149 1.00 0.00 O ATOM 170 CB PRO A 12 8.041 -6.872 -2.704 1.00 0.00 C ATOM 171 CG PRO A 12 9.133 -6.115 -3.403 1.00 0.00 C ATOM 172 CD PRO A 12 10.158 -5.870 -2.331 1.00 0.00 C ATOM 0 HA PRO A 12 7.208 -5.486 -1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.264 -7.938 -2.650 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.088 -6.771 -3.224 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.551 -6.691 -4.229 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.763 -5.179 -3.822 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.846 -6.710 -2.230 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.762 -4.987 -2.543 1.00 0.00 H new ATOM 180 N THR A 13 6.645 -7.114 0.487 1.00 0.00 N ATOM 181 CA THR A 13 6.268 -8.056 1.527 1.00 0.00 C ATOM 182 C THR A 13 4.784 -8.408 1.414 1.00 0.00 C ATOM 183 O THR A 13 4.066 -7.833 0.598 1.00 0.00 O ATOM 184 CB THR A 13 6.647 -7.446 2.878 1.00 0.00 C ATOM 185 OG1 THR A 13 6.347 -6.061 2.730 1.00 0.00 O ATOM 186 CG2 THR A 13 8.156 -7.476 3.131 1.00 0.00 C ATOM 0 H THR A 13 6.022 -6.312 0.392 1.00 0.00 H new ATOM 0 HA THR A 13 6.803 -9.000 1.419 1.00 0.00 H new ATOM 0 HB THR A 13 6.135 -7.984 3.676 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.096 -5.686 3.600 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.371 -7.031 4.103 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.507 -8.508 3.119 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.667 -6.910 2.352 1.00 0.00 H new ATOM 194 N THR A 14 4.368 -9.352 2.246 1.00 0.00 N ATOM 195 CA THR A 14 2.982 -9.788 2.250 1.00 0.00 C ATOM 196 C THR A 14 2.518 -10.077 3.679 1.00 0.00 C ATOM 197 O THR A 14 3.335 -10.344 4.559 1.00 0.00 O ATOM 198 CB THR A 14 2.863 -10.995 1.317 1.00 0.00 C ATOM 199 OG1 THR A 14 4.063 -11.728 1.543 1.00 0.00 O ATOM 200 CG2 THR A 14 2.938 -10.603 -0.160 1.00 0.00 C ATOM 0 H THR A 14 4.967 -9.827 2.922 1.00 0.00 H new ATOM 0 HA THR A 14 2.320 -9.005 1.879 1.00 0.00 H new ATOM 0 HB THR A 14 1.922 -11.510 1.508 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.145 -12.437 0.871 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.849 -11.496 -0.778 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.126 -9.915 -0.396 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.893 -10.118 -0.360 1.00 0.00 H new ATOM 208 N LYS A 15 1.207 -10.014 3.866 1.00 0.00 N ATOM 209 CA LYS A 15 0.625 -10.265 5.173 1.00 0.00 C ATOM 210 C LYS A 15 -0.736 -10.942 4.998 1.00 0.00 C ATOM 211 O LYS A 15 -1.427 -10.708 4.008 1.00 0.00 O ATOM 212 CB LYS A 15 0.569 -8.974 5.992 1.00 0.00 C ATOM 213 CG LYS A 15 0.261 -9.270 7.461 1.00 0.00 C ATOM 214 CD LYS A 15 0.681 -8.102 8.356 1.00 0.00 C ATOM 215 CE LYS A 15 -0.135 -6.847 8.038 1.00 0.00 C ATOM 216 NZ LYS A 15 -0.120 -5.915 9.188 1.00 0.00 N ATOM 0 H LYS A 15 0.532 -9.793 3.134 1.00 0.00 H new ATOM 0 HA LYS A 15 1.252 -10.950 5.744 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.521 -8.449 5.915 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.194 -8.312 5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.806 -9.460 7.581 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.783 -10.176 7.770 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.544 -8.374 9.403 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.742 -7.895 8.216 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.274 -6.353 7.157 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.162 -7.124 7.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.678 -5.069 8.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.531 -6.384 10.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.860 -5.637 9.397 1.00 0.00 H new ATOM 230 N THR A 16 -1.080 -11.768 5.975 1.00 0.00 N ATOM 231 CA THR A 16 -2.346 -12.481 5.942 1.00 0.00 C ATOM 232 C THR A 16 -3.494 -11.547 6.331 1.00 0.00 C ATOM 233 O THR A 16 -3.401 -10.821 7.319 1.00 0.00 O ATOM 234 CB THR A 16 -2.224 -13.704 6.852 1.00 0.00 C ATOM 235 OG1 THR A 16 -0.921 -14.212 6.578 1.00 0.00 O ATOM 236 CG2 THR A 16 -3.161 -14.840 6.436 1.00 0.00 C ATOM 0 H THR A 16 -0.504 -11.960 6.795 1.00 0.00 H new ATOM 0 HA THR A 16 -2.578 -12.829 4.935 1.00 0.00 H new ATOM 0 HB THR A 16 -2.440 -13.414 7.880 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.757 -15.007 7.128 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.034 -15.683 7.115 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.194 -14.493 6.477 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.924 -15.154 5.419 1.00 0.00 H new ATOM 244 N CYS A 17 -4.550 -11.595 5.532 1.00 0.00 N ATOM 245 CA CYS A 17 -5.715 -10.763 5.780 1.00 0.00 C ATOM 246 C CYS A 17 -6.626 -11.493 6.767 1.00 0.00 C ATOM 247 O CYS A 17 -7.063 -12.613 6.503 1.00 0.00 O ATOM 248 CB CYS A 17 -6.445 -10.411 4.482 1.00 0.00 C ATOM 249 SG CYS A 17 -5.351 -10.036 3.063 1.00 0.00 S ATOM 0 H CYS A 17 -4.623 -12.197 4.712 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.401 -9.813 6.212 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.096 -11.242 4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.087 -9.550 4.665 1.00 0.00 H new ATOM 254 N SER A 18 -6.887 -10.831 7.885 1.00 0.00 N ATOM 255 CA SER A 18 -7.738 -11.403 8.913 1.00 0.00 C ATOM 256 C SER A 18 -9.129 -10.768 8.854 1.00 0.00 C ATOM 257 O SER A 18 -9.278 -9.568 9.079 1.00 0.00 O ATOM 258 CB SER A 18 -7.127 -11.214 10.303 1.00 0.00 C ATOM 259 OG SER A 18 -6.028 -12.092 10.527 1.00 0.00 O ATOM 0 H SER A 18 -6.523 -9.903 8.101 1.00 0.00 H new ATOM 0 HA SER A 18 -7.826 -12.473 8.727 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.795 -10.182 10.416 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.890 -11.388 11.061 1.00 0.00 H new ATOM 0 HG SER A 18 -5.665 -11.939 11.424 1.00 0.00 H new ATOM 265 N GLY A 19 -10.113 -11.602 8.550 1.00 0.00 N ATOM 266 CA GLY A 19 -11.486 -11.138 8.458 1.00 0.00 C ATOM 267 C GLY A 19 -11.724 -10.385 7.147 1.00 0.00 C ATOM 268 O GLY A 19 -12.864 -10.078 6.801 1.00 0.00 O ATOM 0 H GLY A 19 -9.986 -12.597 8.364 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.166 -11.988 8.522 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.711 -10.486 9.302 1.00 0.00 H new ATOM 272 N GLU A 20 -10.630 -10.110 6.453 1.00 0.00 N ATOM 273 CA GLU A 20 -10.705 -9.399 5.188 1.00 0.00 C ATOM 274 C GLU A 20 -10.516 -10.370 4.021 1.00 0.00 C ATOM 275 O GLU A 20 -9.972 -11.459 4.197 1.00 0.00 O ATOM 276 CB GLU A 20 -9.676 -8.268 5.132 1.00 0.00 C ATOM 277 CG GLU A 20 -9.573 -7.553 6.481 1.00 0.00 C ATOM 278 CD GLU A 20 -8.388 -6.586 6.500 1.00 0.00 C ATOM 279 OE1 GLU A 20 -7.249 -7.080 6.354 1.00 0.00 O ATOM 280 OE2 GLU A 20 -8.647 -5.373 6.660 1.00 0.00 O ATOM 0 H GLU A 20 -9.686 -10.367 6.743 1.00 0.00 H new ATOM 0 HA GLU A 20 -11.695 -8.950 5.105 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.702 -8.671 4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.957 -7.554 4.358 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.496 -7.007 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.460 -8.288 7.278 1.00 0.00 H new ATOM 287 N THR A 21 -10.976 -9.941 2.855 1.00 0.00 N ATOM 288 CA THR A 21 -10.865 -10.760 1.660 1.00 0.00 C ATOM 289 C THR A 21 -10.473 -9.898 0.458 1.00 0.00 C ATOM 290 O THR A 21 -10.614 -10.323 -0.688 1.00 0.00 O ATOM 291 CB THR A 21 -12.189 -11.502 1.470 1.00 0.00 C ATOM 292 OG1 THR A 21 -13.182 -10.516 1.739 1.00 0.00 O ATOM 293 CG2 THR A 21 -12.422 -12.568 2.542 1.00 0.00 C ATOM 0 H THR A 21 -11.426 -9.037 2.712 1.00 0.00 H new ATOM 0 HA THR A 21 -10.073 -11.502 1.761 1.00 0.00 H new ATOM 0 HB THR A 21 -12.205 -11.968 0.485 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.073 -10.912 1.637 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.375 -13.064 2.360 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.618 -13.303 2.505 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.439 -12.098 3.525 1.00 0.00 H new ATOM 301 N ASN A 22 -9.991 -8.701 0.761 1.00 0.00 N ATOM 302 CA ASN A 22 -9.578 -7.776 -0.281 1.00 0.00 C ATOM 303 C ASN A 22 -8.223 -7.169 0.090 1.00 0.00 C ATOM 304 O ASN A 22 -7.867 -7.107 1.266 1.00 0.00 O ATOM 305 CB ASN A 22 -10.583 -6.632 -0.431 1.00 0.00 C ATOM 306 CG ASN A 22 -11.966 -7.163 -0.813 1.00 0.00 C ATOM 307 OD1 ASN A 22 -12.339 -7.219 -1.974 1.00 0.00 O ATOM 308 ND2 ASN A 22 -12.703 -7.549 0.224 1.00 0.00 N ATOM 0 H ASN A 22 -9.877 -8.351 1.712 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.517 -8.329 -1.219 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -10.649 -6.076 0.504 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -10.234 -5.935 -1.193 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.642 -7.919 0.073 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.330 -7.475 1.170 1.00 0.00 H new ATOM 315 N CYS A 23 -7.504 -6.737 -0.936 1.00 0.00 N ATOM 316 CA CYS A 23 -6.196 -6.138 -0.733 1.00 0.00 C ATOM 317 C CYS A 23 -6.254 -4.685 -1.208 1.00 0.00 C ATOM 318 O CYS A 23 -6.817 -4.395 -2.263 1.00 0.00 O ATOM 319 CB CYS A 23 -5.095 -6.927 -1.444 1.00 0.00 C ATOM 320 SG CYS A 23 -5.077 -8.720 -1.077 1.00 0.00 S ATOM 0 H CYS A 23 -7.803 -6.790 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.943 -6.163 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.207 -6.792 -2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.129 -6.504 -1.169 1.00 0.00 H new ATOM 325 N TYR A 24 -5.665 -3.809 -0.407 1.00 0.00 N ATOM 326 CA TYR A 24 -5.643 -2.393 -0.733 1.00 0.00 C ATOM 327 C TYR A 24 -4.210 -1.904 -0.954 1.00 0.00 C ATOM 328 O TYR A 24 -3.265 -2.470 -0.406 1.00 0.00 O ATOM 329 CB TYR A 24 -6.234 -1.672 0.480 1.00 0.00 C ATOM 330 CG TYR A 24 -5.245 -1.477 1.631 1.00 0.00 C ATOM 331 CD1 TYR A 24 -4.456 -0.346 1.678 1.00 0.00 C ATOM 332 CD2 TYR A 24 -5.142 -2.432 2.622 1.00 0.00 C ATOM 333 CE1 TYR A 24 -3.525 -0.162 2.761 1.00 0.00 C ATOM 334 CE2 TYR A 24 -4.211 -2.247 3.705 1.00 0.00 C ATOM 335 CZ TYR A 24 -3.448 -1.121 3.721 1.00 0.00 C ATOM 336 OH TYR A 24 -2.569 -0.948 4.744 1.00 0.00 O ATOM 0 H TYR A 24 -5.199 -4.053 0.467 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.204 -2.201 -1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.606 -0.697 0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.092 -2.238 0.844 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -4.537 0.401 0.902 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -5.759 -3.318 2.585 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -2.902 0.719 2.809 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.121 -2.986 4.487 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.019 -0.155 4.572 1.00 0.00 H new ATOM 346 N LYS A 25 -4.094 -0.857 -1.758 1.00 0.00 N ATOM 347 CA LYS A 25 -2.792 -0.285 -2.058 1.00 0.00 C ATOM 348 C LYS A 25 -2.906 1.241 -2.089 1.00 0.00 C ATOM 349 O LYS A 25 -3.601 1.798 -2.937 1.00 0.00 O ATOM 350 CB LYS A 25 -2.227 -0.886 -3.346 1.00 0.00 C ATOM 351 CG LYS A 25 -1.031 -0.076 -3.851 1.00 0.00 C ATOM 352 CD LYS A 25 -0.227 -0.870 -4.882 1.00 0.00 C ATOM 353 CE LYS A 25 -1.022 -1.050 -6.177 1.00 0.00 C ATOM 354 NZ LYS A 25 -1.880 -2.253 -6.095 1.00 0.00 N ATOM 0 H LYS A 25 -4.880 -0.390 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.076 -0.536 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.923 -1.917 -3.167 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.003 -0.911 -4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.380 0.856 -4.296 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.389 0.192 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.709 -0.354 -5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.033 -1.846 -4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.637 -0.169 -6.358 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.338 -1.141 -7.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.595 -2.933 -6.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.776 -2.691 -5.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.873 -1.982 -6.242 1.00 0.00 H new ATOM 368 N LYS A 26 -2.211 1.873 -1.154 1.00 0.00 N ATOM 369 CA LYS A 26 -2.225 3.323 -1.064 1.00 0.00 C ATOM 370 C LYS A 26 -0.859 3.869 -1.483 1.00 0.00 C ATOM 371 O LYS A 26 0.173 3.275 -1.173 1.00 0.00 O ATOM 372 CB LYS A 26 -2.663 3.769 0.333 1.00 0.00 C ATOM 373 CG LYS A 26 -2.659 5.294 0.448 1.00 0.00 C ATOM 374 CD LYS A 26 -3.086 5.740 1.848 1.00 0.00 C ATOM 375 CE LYS A 26 -2.711 4.689 2.896 1.00 0.00 C ATOM 376 NZ LYS A 26 -2.897 5.230 4.261 1.00 0.00 N ATOM 0 H LYS A 26 -1.635 1.407 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.960 3.740 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.662 3.388 0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.995 3.343 1.081 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.662 5.676 0.229 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.334 5.720 -0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.609 6.689 2.093 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.162 5.910 1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.327 3.799 2.764 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.674 4.383 2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.638 4.505 4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.291 6.066 4.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.892 5.500 4.395 1.00 0.00 H new ATOM 390 N TRP A 27 -0.896 4.994 -2.182 1.00 0.00 N ATOM 391 CA TRP A 27 0.327 5.626 -2.647 1.00 0.00 C ATOM 392 C TRP A 27 0.018 7.097 -2.936 1.00 0.00 C ATOM 393 O TRP A 27 -1.072 7.426 -3.401 1.00 0.00 O ATOM 394 CB TRP A 27 0.900 4.887 -3.857 1.00 0.00 C ATOM 395 CG TRP A 27 0.077 5.055 -5.136 1.00 0.00 C ATOM 396 CD1 TRP A 27 0.253 5.947 -6.120 1.00 0.00 C ATOM 397 CD2 TRP A 27 -1.066 4.268 -5.532 1.00 0.00 C ATOM 398 NE1 TRP A 27 -0.689 5.794 -7.117 1.00 0.00 N ATOM 399 CE2 TRP A 27 -1.516 4.740 -6.748 1.00 0.00 C ATOM 400 CE3 TRP A 27 -1.699 3.192 -4.884 1.00 0.00 C ATOM 401 CZ2 TRP A 27 -2.618 4.198 -7.421 1.00 0.00 C ATOM 402 CZ3 TRP A 27 -2.798 2.661 -5.570 1.00 0.00 C ATOM 403 CH2 TRP A 27 -3.263 3.125 -6.795 1.00 0.00 C ATOM 0 H TRP A 27 -1.753 5.484 -2.438 1.00 0.00 H new ATOM 0 HA TRP A 27 1.102 5.576 -1.882 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.914 5.243 -4.040 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.972 3.825 -3.621 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.034 6.693 -6.132 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.764 6.352 -7.968 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.364 2.806 -3.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.952 4.587 -8.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -3.321 1.833 -5.115 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.118 2.660 -7.262 1.00 0.00 H new ATOM 414 N TRP A 28 0.997 7.942 -2.648 1.00 0.00 N ATOM 415 CA TRP A 28 0.843 9.369 -2.871 1.00 0.00 C ATOM 416 C TRP A 28 2.240 9.989 -2.944 1.00 0.00 C ATOM 417 O TRP A 28 3.234 9.324 -2.658 1.00 0.00 O ATOM 418 CB TRP A 28 -0.036 10.002 -1.790 1.00 0.00 C ATOM 419 CG TRP A 28 0.582 9.973 -0.390 1.00 0.00 C ATOM 420 CD1 TRP A 28 1.206 10.966 0.257 1.00 0.00 C ATOM 421 CD2 TRP A 28 0.608 8.849 0.515 1.00 0.00 C ATOM 422 NE1 TRP A 28 1.631 10.567 1.507 1.00 0.00 N ATOM 423 CE2 TRP A 28 1.256 9.238 1.669 1.00 0.00 C ATOM 424 CE3 TRP A 28 0.100 7.546 0.363 1.00 0.00 C ATOM 425 CZ2 TRP A 28 1.457 8.385 2.761 1.00 0.00 C ATOM 426 CZ3 TRP A 28 0.309 6.706 1.463 1.00 0.00 C ATOM 427 CH2 TRP A 28 0.960 7.082 2.632 1.00 0.00 C ATOM 0 H TRP A 28 1.900 7.665 -2.262 1.00 0.00 H new ATOM 0 HA TRP A 28 0.328 9.559 -3.813 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.242 11.037 -2.064 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.994 9.482 -1.764 1.00 0.00 H new ATOM 0 HD1 TRP A 28 1.357 11.955 -0.149 1.00 0.00 H new ATOM 0 HE1 TRP A 28 2.129 11.141 2.187 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.411 7.220 -0.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.967 8.714 3.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.062 5.694 1.399 1.00 0.00 H new ATOM 0 HH2 TRP A 28 1.082 6.373 3.437 1.00 0.00 H new ATOM 438 N SER A 29 2.271 11.257 -3.327 1.00 0.00 N ATOM 439 CA SER A 29 3.529 11.974 -3.442 1.00 0.00 C ATOM 440 C SER A 29 3.702 12.921 -2.252 1.00 0.00 C ATOM 441 O SER A 29 2.719 13.359 -1.655 1.00 0.00 O ATOM 442 CB SER A 29 3.601 12.755 -4.756 1.00 0.00 C ATOM 443 OG SER A 29 2.633 13.799 -4.810 1.00 0.00 O ATOM 0 H SER A 29 1.444 11.806 -3.562 1.00 0.00 H new ATOM 0 HA SER A 29 4.339 11.245 -3.440 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.598 13.179 -4.871 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.446 12.073 -5.592 1.00 0.00 H new ATOM 0 HG SER A 29 2.712 14.275 -5.663 1.00 0.00 H new ATOM 449 N ASP A 30 4.958 13.209 -1.943 1.00 0.00 N ATOM 450 CA ASP A 30 5.271 14.095 -0.835 1.00 0.00 C ATOM 451 C ASP A 30 6.542 14.883 -1.162 1.00 0.00 C ATOM 452 O ASP A 30 7.255 14.552 -2.108 1.00 0.00 O ATOM 453 CB ASP A 30 5.523 13.303 0.450 1.00 0.00 C ATOM 454 CG ASP A 30 5.626 14.149 1.721 1.00 0.00 C ATOM 455 OD1 ASP A 30 4.791 15.068 1.860 1.00 0.00 O ATOM 456 OD2 ASP A 30 6.538 13.857 2.524 1.00 0.00 O ATOM 0 H ASP A 30 5.770 12.844 -2.441 1.00 0.00 H new ATOM 0 HA ASP A 30 4.422 14.762 -0.686 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.717 12.580 0.577 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.446 12.735 0.334 1.00 0.00 H new ATOM 461 N HIS A 31 6.785 15.910 -0.361 1.00 0.00 N ATOM 462 CA HIS A 31 7.957 16.747 -0.554 1.00 0.00 C ATOM 463 C HIS A 31 9.220 15.940 -0.245 1.00 0.00 C ATOM 464 O HIS A 31 10.331 16.386 -0.530 1.00 0.00 O ATOM 465 CB HIS A 31 7.853 18.027 0.279 1.00 0.00 C ATOM 466 CG HIS A 31 9.107 18.868 0.270 1.00 0.00 C ATOM 467 ND1 HIS A 31 10.339 18.638 0.809 1.00 0.00 N flip ATOM 468 CD2 HIS A 31 9.175 20.106 -0.346 1.00 0.00 C flip ATOM 469 CE1 HIS A 31 11.117 19.678 0.536 1.00 0.00 C flip ATOM 470 NE2 HIS A 31 10.397 20.589 -0.180 1.00 0.00 N flip ATOM 0 H HIS A 31 6.191 16.181 0.422 1.00 0.00 H new ATOM 0 HA HIS A 31 8.015 17.064 -1.595 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.023 18.626 -0.096 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.614 17.760 1.308 1.00 0.00 H new ATOM 0 HD1 HIS A 31 10.615 17.808 1.333 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.369 20.595 -0.872 1.00 0.00 H new ATOM 0 HE1 HIS A 31 12.150 19.785 0.832 1.00 0.00 H new ATOM 479 N ARG A 32 9.008 14.767 0.332 1.00 0.00 N ATOM 480 CA ARG A 32 10.116 13.894 0.682 1.00 0.00 C ATOM 481 C ARG A 32 10.240 12.760 -0.337 1.00 0.00 C ATOM 482 O ARG A 32 11.331 12.237 -0.559 1.00 0.00 O ATOM 483 CB ARG A 32 9.928 13.298 2.079 1.00 0.00 C ATOM 484 CG ARG A 32 11.136 12.450 2.480 1.00 0.00 C ATOM 485 CD ARG A 32 12.385 13.318 2.645 1.00 0.00 C ATOM 486 NE ARG A 32 13.555 12.468 2.958 1.00 0.00 N ATOM 487 CZ ARG A 32 14.828 12.853 2.796 1.00 0.00 C ATOM 488 NH1 ARG A 32 15.104 14.076 2.324 1.00 0.00 N ATOM 489 NH2 ARG A 32 15.827 12.014 3.105 1.00 0.00 N ATOM 0 H ARG A 32 8.085 14.400 0.566 1.00 0.00 H new ATOM 0 HA ARG A 32 11.026 14.494 0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 32 9.785 14.099 2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 32 9.027 12.686 2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 32 10.925 11.929 3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 32 11.317 11.687 1.723 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.569 13.882 1.731 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.230 14.045 3.442 1.00 0.00 H new ATOM 0 HE ARG A 32 13.382 11.530 3.320 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.345 14.715 2.088 1.00 0.00 H new ATOM 0 HH12 ARG A 32 16.073 14.368 2.201 1.00 0.00 H new ATOM 0 HH21 ARG A 32 15.618 11.082 3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.796 12.307 2.982 1.00 0.00 H new ATOM 503 N GLY A 33 9.107 12.412 -0.929 1.00 0.00 N ATOM 504 CA GLY A 33 9.075 11.349 -1.919 1.00 0.00 C ATOM 505 C GLY A 33 7.680 10.727 -2.011 1.00 0.00 C ATOM 506 O GLY A 33 6.743 11.198 -1.368 1.00 0.00 O ATOM 0 H GLY A 33 8.204 12.848 -0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.365 11.745 -2.892 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.803 10.581 -1.657 1.00 0.00 H new ATOM 510 N THR A 34 7.587 9.679 -2.815 1.00 0.00 N ATOM 511 CA THR A 34 6.322 8.987 -2.999 1.00 0.00 C ATOM 512 C THR A 34 6.120 7.943 -1.899 1.00 0.00 C ATOM 513 O THR A 34 6.856 6.961 -1.828 1.00 0.00 O ATOM 514 CB THR A 34 6.308 8.394 -4.409 1.00 0.00 C ATOM 515 OG1 THR A 34 6.054 9.514 -5.254 1.00 0.00 O ATOM 516 CG2 THR A 34 5.111 7.471 -4.645 1.00 0.00 C ATOM 0 H THR A 34 8.367 9.292 -3.347 1.00 0.00 H new ATOM 0 HA THR A 34 5.480 9.673 -2.911 1.00 0.00 H new ATOM 0 HB THR A 34 7.232 7.841 -4.579 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.030 9.220 -6.189 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.150 7.077 -5.661 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.143 6.645 -3.934 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.186 8.032 -4.508 1.00 0.00 H new ATOM 524 N ILE A 35 5.118 8.192 -1.069 1.00 0.00 N ATOM 525 CA ILE A 35 4.809 7.285 0.024 1.00 0.00 C ATOM 526 C ILE A 35 3.804 6.237 -0.457 1.00 0.00 C ATOM 527 O ILE A 35 2.807 6.574 -1.093 1.00 0.00 O ATOM 528 CB ILE A 35 4.342 8.067 1.253 1.00 0.00 C ATOM 529 CG1 ILE A 35 5.338 9.171 1.612 1.00 0.00 C ATOM 530 CG2 ILE A 35 4.076 7.129 2.432 1.00 0.00 C ATOM 531 CD1 ILE A 35 5.025 9.768 2.986 1.00 0.00 C ATOM 0 H ILE A 35 4.510 9.008 -1.131 1.00 0.00 H new ATOM 0 HA ILE A 35 5.704 6.748 0.338 1.00 0.00 H new ATOM 0 HB ILE A 35 3.397 8.553 1.009 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.350 8.767 1.609 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.306 9.955 0.855 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.745 7.711 3.292 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.301 6.412 2.159 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.992 6.595 2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 35 5.748 10.550 3.216 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.021 10.193 2.978 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.082 8.987 3.744 1.00 0.00 H new ATOM 543 N ILE A 36 4.101 4.987 -0.133 1.00 0.00 N ATOM 544 CA ILE A 36 3.235 3.887 -0.524 1.00 0.00 C ATOM 545 C ILE A 36 2.922 3.029 0.703 1.00 0.00 C ATOM 546 O ILE A 36 3.832 2.539 1.371 1.00 0.00 O ATOM 547 CB ILE A 36 3.856 3.102 -1.681 1.00 0.00 C ATOM 548 CG1 ILE A 36 4.514 4.043 -2.692 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.822 2.186 -2.340 1.00 0.00 C ATOM 550 CD1 ILE A 36 5.137 3.258 -3.848 1.00 0.00 C ATOM 0 H ILE A 36 4.929 4.711 0.396 1.00 0.00 H new ATOM 0 HA ILE A 36 2.284 4.265 -0.900 1.00 0.00 H new ATOM 0 HB ILE A 36 4.641 2.463 -1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.773 4.741 -3.080 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.282 4.636 -2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.290 1.640 -3.159 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.440 1.479 -1.603 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.999 2.786 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 36 5.598 3.951 -4.552 1.00 0.00 H new ATOM 0 HD12 ILE A 36 5.895 2.578 -3.459 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.363 2.685 -4.358 1.00 0.00 H new ATOM 562 N GLU A 37 1.632 2.873 0.963 1.00 0.00 N ATOM 563 CA GLU A 37 1.188 2.082 2.098 1.00 0.00 C ATOM 564 C GLU A 37 0.131 1.067 1.657 1.00 0.00 C ATOM 565 O GLU A 37 -0.967 1.445 1.252 1.00 0.00 O ATOM 566 CB GLU A 37 0.653 2.980 3.215 1.00 0.00 C ATOM 567 CG GLU A 37 -0.437 2.267 4.017 1.00 0.00 C ATOM 568 CD GLU A 37 0.105 0.992 4.667 1.00 0.00 C ATOM 569 OE1 GLU A 37 1.242 0.613 4.311 1.00 0.00 O ATOM 570 OE2 GLU A 37 -0.629 0.425 5.504 1.00 0.00 O ATOM 0 H GLU A 37 0.880 3.281 0.407 1.00 0.00 H new ATOM 0 HA GLU A 37 2.045 1.536 2.493 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.469 3.266 3.878 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.252 3.899 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.823 2.936 4.786 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.272 2.019 3.362 1.00 0.00 H new ATOM 577 N ARG A 38 0.501 -0.202 1.751 1.00 0.00 N ATOM 578 CA ARG A 38 -0.402 -1.274 1.367 1.00 0.00 C ATOM 579 C ARG A 38 -0.610 -2.237 2.538 1.00 0.00 C ATOM 580 O ARG A 38 0.195 -2.273 3.467 1.00 0.00 O ATOM 581 CB ARG A 38 0.145 -2.050 0.168 1.00 0.00 C ATOM 582 CG ARG A 38 0.820 -1.110 -0.833 1.00 0.00 C ATOM 583 CD ARG A 38 0.914 -1.757 -2.216 1.00 0.00 C ATOM 584 NE ARG A 38 1.925 -2.838 -2.202 1.00 0.00 N ATOM 585 CZ ARG A 38 2.724 -3.133 -3.236 1.00 0.00 C ATOM 586 NH1 ARG A 38 2.635 -2.430 -4.373 1.00 0.00 N ATOM 587 NH2 ARG A 38 3.612 -4.131 -3.133 1.00 0.00 N ATOM 0 H ARG A 38 1.413 -0.512 2.087 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.355 -0.823 1.090 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.861 -2.797 0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.667 -2.587 -0.323 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.256 -0.180 -0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.818 -0.853 -0.479 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.057 -2.160 -2.505 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.182 -1.007 -2.960 1.00 0.00 H new ATOM 0 HE ARG A 38 2.019 -3.393 -1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.959 -1.670 -4.451 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.243 -2.655 -5.160 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.680 -4.666 -2.267 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.220 -4.356 -3.920 1.00 0.00 H new ATOM 601 N GLY A 39 -1.693 -2.995 2.453 1.00 0.00 N ATOM 602 CA GLY A 39 -2.017 -3.956 3.494 1.00 0.00 C ATOM 603 C GLY A 39 -3.264 -4.763 3.125 1.00 0.00 C ATOM 604 O GLY A 39 -3.759 -4.670 2.003 1.00 0.00 O ATOM 0 H GLY A 39 -2.357 -2.963 1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.175 -4.631 3.646 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.182 -3.435 4.437 1.00 0.00 H new ATOM 608 N CYS A 40 -3.735 -5.537 4.092 1.00 0.00 N ATOM 609 CA CYS A 40 -4.915 -6.360 3.884 1.00 0.00 C ATOM 610 C CYS A 40 -6.153 -5.501 4.149 1.00 0.00 C ATOM 611 O CYS A 40 -6.101 -4.558 4.936 1.00 0.00 O ATOM 612 CB CYS A 40 -4.892 -7.614 4.760 1.00 0.00 C ATOM 613 SG CYS A 40 -3.856 -8.980 4.120 1.00 0.00 S ATOM 0 H CYS A 40 -3.321 -5.612 5.021 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.935 -6.717 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.534 -7.340 5.752 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.913 -7.976 4.878 1.00 0.00 H new ATOM 618 N GLY A 41 -7.237 -5.859 3.476 1.00 0.00 N ATOM 619 CA GLY A 41 -8.486 -5.133 3.629 1.00 0.00 C ATOM 620 C GLY A 41 -8.651 -4.088 2.524 1.00 0.00 C ATOM 621 O GLY A 41 -7.924 -4.107 1.532 1.00 0.00 O ATOM 0 H GLY A 41 -7.276 -6.642 2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.322 -5.831 3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.510 -4.644 4.603 1.00 0.00 H new ATOM 625 N CYS A 42 -9.613 -3.200 2.732 1.00 0.00 N ATOM 626 CA CYS A 42 -9.883 -2.149 1.766 1.00 0.00 C ATOM 627 C CYS A 42 -10.344 -0.904 2.527 1.00 0.00 C ATOM 628 O CYS A 42 -11.529 -0.575 2.526 1.00 0.00 O ATOM 629 CB CYS A 42 -10.909 -2.591 0.721 1.00 0.00 C ATOM 630 SG CYS A 42 -11.426 -1.283 -0.449 1.00 0.00 S ATOM 0 H CYS A 42 -10.215 -3.187 3.555 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.973 -1.919 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -10.493 -3.423 0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -11.793 -2.968 1.237 1.00 0.00 H new ATOM 635 N PRO A 43 -9.382 -0.245 3.158 1.00 0.00 N ATOM 636 CA PRO A 43 -9.597 0.970 3.945 1.00 0.00 C ATOM 637 C PRO A 43 -9.952 2.150 3.038 1.00 0.00 C ATOM 638 O PRO A 43 -10.031 1.998 1.820 1.00 0.00 O ATOM 639 CB PRO A 43 -8.246 1.195 4.627 1.00 0.00 C ATOM 640 CG PRO A 43 -7.263 0.562 3.685 1.00 0.00 C ATOM 641 CD PRO A 43 -7.975 -0.649 3.149 1.00 0.00 C ATOM 0 HA PRO A 43 -10.421 0.879 4.652 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.040 2.256 4.767 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.212 0.731 5.613 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.986 1.246 2.883 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.343 0.285 4.200 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.636 -0.903 2.145 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -7.804 -1.525 3.774 1.00 0.00 H new ATOM 649 N LYS A 44 -10.156 3.299 3.666 1.00 0.00 N ATOM 650 CA LYS A 44 -10.500 4.503 2.929 1.00 0.00 C ATOM 651 C LYS A 44 -9.366 5.521 3.067 1.00 0.00 C ATOM 652 O LYS A 44 -8.788 5.671 4.142 1.00 0.00 O ATOM 653 CB LYS A 44 -11.862 5.036 3.379 1.00 0.00 C ATOM 654 CG LYS A 44 -13.000 4.226 2.755 1.00 0.00 C ATOM 655 CD LYS A 44 -13.285 4.691 1.326 1.00 0.00 C ATOM 656 CE LYS A 44 -14.050 6.017 1.324 1.00 0.00 C ATOM 657 NZ LYS A 44 -13.109 7.158 1.384 1.00 0.00 N ATOM 0 H LYS A 44 -10.090 3.421 4.676 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.605 4.283 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -11.933 4.992 4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -11.958 6.084 3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -12.738 3.168 2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -13.900 4.330 3.361 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -12.347 4.807 0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -13.865 3.932 0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -14.662 6.089 0.425 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -14.729 6.053 2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -13.194 7.630 2.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.136 6.812 1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.335 7.834 0.627 1.00 0.00 H new ATOM 671 N VAL A 45 -9.081 6.195 1.962 1.00 0.00 N ATOM 672 CA VAL A 45 -8.027 7.195 1.946 1.00 0.00 C ATOM 673 C VAL A 45 -8.643 8.576 1.716 1.00 0.00 C ATOM 674 O VAL A 45 -9.785 8.684 1.271 1.00 0.00 O ATOM 675 CB VAL A 45 -6.974 6.828 0.898 1.00 0.00 C ATOM 676 CG1 VAL A 45 -6.456 5.405 1.116 1.00 0.00 C ATOM 677 CG2 VAL A 45 -7.527 6.999 -0.518 1.00 0.00 C ATOM 0 H VAL A 45 -9.562 6.068 1.071 1.00 0.00 H new ATOM 0 HA VAL A 45 -7.514 7.224 2.907 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.133 7.512 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.709 5.170 0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -6.005 5.330 2.105 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -7.284 4.701 1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -6.759 6.732 -1.243 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -8.393 6.351 -0.651 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -7.824 8.037 -0.670 1.00 0.00 H new ATOM 687 N LYS A 46 -7.860 9.598 2.028 1.00 0.00 N ATOM 688 CA LYS A 46 -8.315 10.968 1.861 1.00 0.00 C ATOM 689 C LYS A 46 -8.045 11.418 0.424 1.00 0.00 C ATOM 690 O LYS A 46 -7.353 10.732 -0.326 1.00 0.00 O ATOM 691 CB LYS A 46 -7.682 11.875 2.919 1.00 0.00 C ATOM 692 CG LYS A 46 -7.597 11.164 4.271 1.00 0.00 C ATOM 693 CD LYS A 46 -7.150 12.130 5.371 1.00 0.00 C ATOM 694 CE LYS A 46 -5.647 12.401 5.284 1.00 0.00 C ATOM 695 NZ LYS A 46 -5.145 12.949 6.564 1.00 0.00 N ATOM 0 H LYS A 46 -6.913 9.505 2.396 1.00 0.00 H new ATOM 0 HA LYS A 46 -9.391 11.035 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.684 12.173 2.598 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.270 12.787 3.020 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.569 10.742 4.526 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.896 10.332 4.205 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.698 13.068 5.281 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.392 11.712 6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.118 11.478 5.044 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.444 13.104 4.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.123 13.127 6.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.637 13.840 6.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.321 12.265 7.327 1.00 0.00 H new ATOM 709 N PRO A 47 -8.607 12.569 0.083 1.00 0.00 N ATOM 710 CA PRO A 47 -8.483 13.190 -1.237 1.00 0.00 C ATOM 711 C PRO A 47 -7.009 13.446 -1.555 1.00 0.00 C ATOM 712 O PRO A 47 -6.269 13.953 -0.713 1.00 0.00 O ATOM 713 CB PRO A 47 -9.221 14.521 -1.082 1.00 0.00 C ATOM 714 CG PRO A 47 -10.187 14.266 0.038 1.00 0.00 C ATOM 715 CD PRO A 47 -9.430 13.379 0.985 1.00 0.00 C ATOM 0 HA PRO A 47 -8.883 12.571 -2.040 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.535 15.333 -0.842 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -9.738 14.801 -2.000 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.491 15.195 0.520 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.095 13.781 -0.322 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -8.820 13.956 1.680 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.100 12.763 1.585 1.00 0.00 H new ATOM 723 N GLY A 48 -6.626 13.085 -2.771 1.00 0.00 N ATOM 724 CA GLY A 48 -5.253 13.271 -3.209 1.00 0.00 C ATOM 725 C GLY A 48 -4.479 11.952 -3.160 1.00 0.00 C ATOM 726 O GLY A 48 -3.623 11.698 -4.005 1.00 0.00 O ATOM 0 H GLY A 48 -7.242 12.665 -3.467 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.242 13.666 -4.225 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -4.762 14.009 -2.575 1.00 0.00 H new ATOM 730 N VAL A 49 -4.808 11.147 -2.160 1.00 0.00 N ATOM 731 CA VAL A 49 -4.155 9.860 -1.989 1.00 0.00 C ATOM 732 C VAL A 49 -4.778 8.845 -2.949 1.00 0.00 C ATOM 733 O VAL A 49 -5.962 8.934 -3.269 1.00 0.00 O ATOM 734 CB VAL A 49 -4.232 9.424 -0.525 1.00 0.00 C ATOM 735 CG1 VAL A 49 -3.201 8.336 -0.221 1.00 0.00 C ATOM 736 CG2 VAL A 49 -4.059 10.621 0.413 1.00 0.00 C ATOM 0 H VAL A 49 -5.518 11.361 -1.460 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.096 9.934 -2.236 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.223 9.003 -0.353 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.278 8.045 0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.390 7.469 -0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.200 8.718 -0.419 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.118 10.284 1.448 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.088 11.084 0.237 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.848 11.349 0.223 1.00 0.00 H new ATOM 746 N ASN A 50 -3.952 7.903 -3.381 1.00 0.00 N ATOM 747 CA ASN A 50 -4.408 6.872 -4.298 1.00 0.00 C ATOM 748 C ASN A 50 -4.670 5.582 -3.518 1.00 0.00 C ATOM 749 O ASN A 50 -3.938 5.258 -2.584 1.00 0.00 O ATOM 750 CB ASN A 50 -3.350 6.574 -5.362 1.00 0.00 C ATOM 751 CG ASN A 50 -3.317 7.674 -6.426 1.00 0.00 C ATOM 752 OD1 ASN A 50 -4.125 7.715 -7.339 1.00 0.00 O ATOM 753 ND2 ASN A 50 -2.341 8.561 -6.257 1.00 0.00 N ATOM 0 H ASN A 50 -2.970 7.832 -3.113 1.00 0.00 H new ATOM 0 HA ASN A 50 -5.316 7.230 -4.783 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.370 6.488 -4.892 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.563 5.614 -5.833 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -2.235 9.334 -6.914 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -1.698 8.468 -5.471 1.00 0.00 H new ATOM 760 N LEU A 51 -5.716 4.881 -3.931 1.00 0.00 N ATOM 761 CA LEU A 51 -6.083 3.633 -3.283 1.00 0.00 C ATOM 762 C LEU A 51 -6.628 2.660 -4.330 1.00 0.00 C ATOM 763 O LEU A 51 -7.371 3.059 -5.226 1.00 0.00 O ATOM 764 CB LEU A 51 -7.049 3.895 -2.126 1.00 0.00 C ATOM 765 CG LEU A 51 -7.668 2.656 -1.475 1.00 0.00 C ATOM 766 CD1 LEU A 51 -6.585 1.673 -1.027 1.00 0.00 C ATOM 767 CD2 LEU A 51 -8.599 3.048 -0.325 1.00 0.00 C ATOM 0 H LEU A 51 -6.321 5.153 -4.706 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.206 3.163 -2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.520 4.459 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.856 4.531 -2.489 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.276 2.146 -2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.052 0.802 -0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.000 1.358 -1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.931 2.158 -0.303 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.026 2.149 0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.034 3.594 0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -9.401 3.680 -0.706 1.00 0.00 H new ATOM 779 N ASN A 52 -6.238 1.403 -4.183 1.00 0.00 N ATOM 780 CA ASN A 52 -6.678 0.370 -5.105 1.00 0.00 C ATOM 781 C ASN A 52 -7.017 -0.898 -4.320 1.00 0.00 C ATOM 782 O ASN A 52 -6.162 -1.455 -3.633 1.00 0.00 O ATOM 783 CB ASN A 52 -5.577 0.023 -6.110 1.00 0.00 C ATOM 784 CG ASN A 52 -5.920 -1.254 -6.879 1.00 0.00 C ATOM 785 OD1 ASN A 52 -5.460 -2.340 -6.567 1.00 0.00 O ATOM 786 ND2 ASN A 52 -6.750 -1.064 -7.900 1.00 0.00 N ATOM 0 H ASN A 52 -5.622 1.076 -3.439 1.00 0.00 H new ATOM 0 HA ASN A 52 -7.550 0.746 -5.640 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.445 0.849 -6.809 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.630 -0.107 -5.587 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -7.039 -1.854 -8.477 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.098 -0.128 -8.107 1.00 0.00 H new ATOM 793 N CYS A 53 -8.268 -1.318 -4.447 1.00 0.00 N ATOM 794 CA CYS A 53 -8.731 -2.510 -3.757 1.00 0.00 C ATOM 795 C CYS A 53 -9.009 -3.592 -4.802 1.00 0.00 C ATOM 796 O CYS A 53 -9.463 -3.292 -5.906 1.00 0.00 O ATOM 797 CB CYS A 53 -9.959 -2.222 -2.892 1.00 0.00 C ATOM 798 SG CYS A 53 -9.714 -0.936 -1.614 1.00 0.00 S ATOM 0 H CYS A 53 -8.975 -0.854 -5.017 1.00 0.00 H new ATOM 0 HA CYS A 53 -7.959 -2.859 -3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -10.780 -1.917 -3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.266 -3.146 -2.403 1.00 0.00 H new ATOM 803 N CYS A 54 -8.726 -4.828 -4.418 1.00 0.00 N ATOM 804 CA CYS A 54 -8.941 -5.956 -5.308 1.00 0.00 C ATOM 805 C CYS A 54 -9.212 -7.197 -4.455 1.00 0.00 C ATOM 806 O CYS A 54 -8.927 -7.206 -3.259 1.00 0.00 O ATOM 807 CB CYS A 54 -7.756 -6.163 -6.255 1.00 0.00 C ATOM 808 SG CYS A 54 -6.114 -5.858 -5.507 1.00 0.00 S ATOM 0 H CYS A 54 -8.350 -5.073 -3.502 1.00 0.00 H new ATOM 0 HA CYS A 54 -9.803 -5.760 -5.946 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -7.784 -7.186 -6.631 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.876 -5.504 -7.115 1.00 0.00 H new ATOM 813 N ARG A 55 -9.761 -8.213 -5.104 1.00 0.00 N ATOM 814 CA ARG A 55 -10.075 -9.456 -4.419 1.00 0.00 C ATOM 815 C ARG A 55 -9.178 -10.585 -4.932 1.00 0.00 C ATOM 816 O ARG A 55 -9.658 -11.681 -5.221 1.00 0.00 O ATOM 817 CB ARG A 55 -11.540 -9.844 -4.626 1.00 0.00 C ATOM 818 CG ARG A 55 -12.476 -8.789 -4.032 1.00 0.00 C ATOM 819 CD ARG A 55 -13.785 -8.711 -4.820 1.00 0.00 C ATOM 820 NE ARG A 55 -14.600 -9.921 -4.570 1.00 0.00 N ATOM 821 CZ ARG A 55 -15.779 -10.167 -5.157 1.00 0.00 C ATOM 822 NH1 ARG A 55 -16.288 -9.289 -6.032 1.00 0.00 N ATOM 823 NH2 ARG A 55 -16.448 -11.291 -4.870 1.00 0.00 N ATOM 0 H ARG A 55 -9.996 -8.201 -6.096 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.899 -9.302 -3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.743 -9.957 -5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.733 -10.810 -4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.688 -9.031 -2.991 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.984 -7.816 -4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.342 -7.821 -4.528 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.573 -8.619 -5.885 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.242 -10.611 -3.910 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -15.778 -8.433 -6.251 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -17.186 -9.476 -6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -16.060 -11.960 -4.205 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -17.346 -11.478 -5.317 1.00 0.00 H new ATOM 837 N THR A 56 -7.893 -10.279 -5.029 1.00 0.00 N ATOM 838 CA THR A 56 -6.925 -11.255 -5.502 1.00 0.00 C ATOM 839 C THR A 56 -5.696 -11.272 -4.590 1.00 0.00 C ATOM 840 O THR A 56 -5.285 -10.232 -4.078 1.00 0.00 O ATOM 841 CB THR A 56 -6.596 -10.926 -6.959 1.00 0.00 C ATOM 842 OG1 THR A 56 -6.659 -9.504 -7.017 1.00 0.00 O ATOM 843 CG2 THR A 56 -7.690 -11.387 -7.925 1.00 0.00 C ATOM 0 H THR A 56 -7.499 -9.369 -4.788 1.00 0.00 H new ATOM 0 HA THR A 56 -7.332 -12.266 -5.466 1.00 0.00 H new ATOM 0 HB THR A 56 -5.650 -11.394 -7.232 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.457 -9.204 -7.928 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.407 -11.129 -8.945 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.815 -12.467 -7.845 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.629 -10.894 -7.674 1.00 0.00 H new ATOM 851 N ASP A 57 -5.145 -12.464 -4.416 1.00 0.00 N ATOM 852 CA ASP A 57 -3.972 -12.630 -3.575 1.00 0.00 C ATOM 853 C ASP A 57 -2.817 -11.806 -4.149 1.00 0.00 C ATOM 854 O ASP A 57 -2.631 -11.754 -5.364 1.00 0.00 O ATOM 855 CB ASP A 57 -3.530 -14.094 -3.528 1.00 0.00 C ATOM 856 CG ASP A 57 -4.591 -15.073 -3.020 1.00 0.00 C ATOM 857 OD1 ASP A 57 -4.738 -15.157 -1.781 1.00 0.00 O ATOM 858 OD2 ASP A 57 -5.229 -15.715 -3.881 1.00 0.00 O ATOM 0 H ASP A 57 -5.489 -13.324 -4.843 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.229 -12.298 -2.569 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.226 -14.399 -4.529 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.650 -14.172 -2.890 1.00 0.00 H new ATOM 863 N ARG A 58 -2.072 -11.182 -3.249 1.00 0.00 N ATOM 864 CA ARG A 58 -0.941 -10.364 -3.651 1.00 0.00 C ATOM 865 C ARG A 58 -1.295 -9.543 -4.893 1.00 0.00 C ATOM 866 O ARG A 58 -0.465 -9.369 -5.784 1.00 0.00 O ATOM 867 CB ARG A 58 0.285 -11.228 -3.952 1.00 0.00 C ATOM 868 CG ARG A 58 0.403 -12.379 -2.951 1.00 0.00 C ATOM 869 CD ARG A 58 1.830 -12.931 -2.916 1.00 0.00 C ATOM 870 NE ARG A 58 2.046 -13.697 -1.668 1.00 0.00 N ATOM 871 CZ ARG A 58 3.253 -14.017 -1.183 1.00 0.00 C ATOM 872 NH1 ARG A 58 4.360 -13.640 -1.838 1.00 0.00 N ATOM 873 NH2 ARG A 58 3.354 -14.714 -0.043 1.00 0.00 N ATOM 0 H ARG A 58 -2.230 -11.226 -2.242 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.705 -9.695 -2.823 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.214 -11.627 -4.964 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.185 -10.614 -3.914 1.00 0.00 H new ATOM 0 HG2 ARG A 58 0.119 -12.032 -1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.292 -13.174 -3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.002 -13.572 -3.780 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.547 -12.112 -2.979 1.00 0.00 H new ATOM 0 HE ARG A 58 1.225 -14.000 -1.145 1.00 0.00 H new ATOM 0 HH11 ARG A 58 4.283 -13.109 -2.706 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.279 -13.884 -1.469 1.00 0.00 H new ATOM 0 HH21 ARG A 58 2.512 -15.001 0.456 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.273 -14.958 0.326 1.00 0.00 H new ATOM 887 N CYS A 59 -2.528 -9.059 -4.911 1.00 0.00 N ATOM 888 CA CYS A 59 -3.002 -8.260 -6.029 1.00 0.00 C ATOM 889 C CYS A 59 -2.606 -6.803 -5.780 1.00 0.00 C ATOM 890 O CYS A 59 -2.477 -6.022 -6.721 1.00 0.00 O ATOM 891 CB CYS A 59 -4.510 -8.414 -6.235 1.00 0.00 C ATOM 892 SG CYS A 59 -5.545 -7.666 -4.924 1.00 0.00 S ATOM 0 H CYS A 59 -3.213 -9.204 -4.170 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.538 -8.609 -6.951 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.779 -7.965 -7.191 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.746 -9.476 -6.303 1.00 0.00 H new ATOM 897 N ASN A 60 -2.424 -6.482 -4.508 1.00 0.00 N ATOM 898 CA ASN A 60 -2.045 -5.133 -4.123 1.00 0.00 C ATOM 899 C ASN A 60 -0.523 -5.050 -4.000 1.00 0.00 C ATOM 900 O ASN A 60 -0.004 -4.436 -3.069 1.00 0.00 O ATOM 901 CB ASN A 60 -2.650 -4.756 -2.769 1.00 0.00 C ATOM 902 CG ASN A 60 -2.069 -5.621 -1.649 1.00 0.00 C ATOM 903 OD1 ASN A 60 -1.803 -6.800 -1.815 1.00 0.00 O ATOM 904 ND2 ASN A 60 -1.888 -4.973 -0.503 1.00 0.00 N ATOM 0 H ASN A 60 -2.532 -7.133 -3.730 1.00 0.00 H new ATOM 0 HA ASN A 60 -2.415 -4.449 -4.887 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -2.455 -3.704 -2.560 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -3.733 -4.878 -2.804 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.505 -5.463 0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -2.132 -3.985 -0.432 1.00 0.00 H new ATOM 911 N ASN A 61 0.151 -5.677 -4.954 1.00 0.00 N ATOM 912 CA ASN A 61 1.604 -5.683 -4.964 1.00 0.00 C ATOM 913 C ASN A 61 2.107 -4.567 -5.882 1.00 0.00 C ATOM 914 O ASN A 61 3.345 -4.459 -6.018 1.00 0.00 O ATOM 915 CB ASN A 61 2.146 -7.011 -5.495 1.00 0.00 C ATOM 916 CG ASN A 61 2.336 -6.959 -7.012 1.00 0.00 C ATOM 917 OD1 ASN A 61 1.390 -6.950 -7.782 1.00 0.00 O ATOM 918 ND2 ASN A 61 3.608 -6.926 -7.397 1.00 0.00 N ATOM 919 OXT ASN A 61 1.243 -3.846 -6.426 1.00 0.00 O ATOM 0 H ASN A 61 -0.283 -6.184 -5.725 1.00 0.00 H new ATOM 0 HA ASN A 61 1.949 -5.536 -3.940 1.00 0.00 H new ATOM 0 HB2 ASN A 61 3.097 -7.238 -5.013 1.00 0.00 H new ATOM 0 HB3 ASN A 61 1.458 -7.817 -5.239 1.00 0.00 H new ATOM 0 HD21 ASN A 61 3.840 -6.891 -8.390 1.00 0.00 H new ATOM 0 HD22 ASN A 61 4.352 -6.936 -6.700 1.00 0.00 H new