USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 450 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 34 CYS SG : rot -89:sc= 0.484 USER MOD Set 1.2: A 37 GLN : amide:sc= -1.16 K(o=-0.67,f=-1.8) USER MOD Set 2.1: A 6 GLN : amide:sc= 0.666 K(o=0.59,f=-2.7) USER MOD Set 2.2: A 27 ASN : amide:sc= -0.0765 K(o=0.59,f=-2.5!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -140:sc= 1.18 (180deg=-0.708) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -6.71! C(o=-6.7!,f=-9.7!) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.78 F(o=-5!,f=-1.8) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 126:sc= -1.79! USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 72:sc= -4.09! USER MOD Single : A 50 SER OG : rot -163:sc= -0.704 USER MOD Single : A 52 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.22) USER MOD Single : A 56 THR OG1 : rot 79:sc= 1.21 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0208 USER MOD Single : A 59 SER OG : rot 110:sc= -1.84 USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=-0.0099) USER MOD ----------------------------------------------------------------- ATOM 23 N GLN A 3 9.904 6.781 -3.460 1.00 0.00 N ATOM 24 CA GLN A 3 9.871 6.445 -4.879 1.00 0.00 C ATOM 25 C GLN A 3 8.512 6.778 -5.487 1.00 0.00 C ATOM 26 O GLN A 3 8.422 7.531 -6.456 1.00 0.00 O ATOM 27 CB GLN A 3 10.183 4.961 -5.079 1.00 0.00 C ATOM 28 CG GLN A 3 11.057 4.682 -6.291 1.00 0.00 C ATOM 29 CD GLN A 3 12.111 3.628 -6.019 1.00 0.00 C ATOM 30 OE1 GLN A 3 12.957 3.792 -5.139 1.00 0.00 O ATOM 31 NE2 GLN A 3 12.067 2.537 -6.774 1.00 0.00 N ATOM 0 HA GLN A 3 10.630 7.041 -5.386 1.00 0.00 H new ATOM 0 HB2 GLN A 3 10.680 4.579 -4.187 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.247 4.412 -5.182 1.00 0.00 H new ATOM 0 HG2 GLN A 3 10.429 4.357 -7.120 1.00 0.00 H new ATOM 0 HG3 GLN A 3 11.544 5.606 -6.603 1.00 0.00 H new ATOM 0 HE21 GLN A 3 11.349 2.442 -7.492 1.00 0.00 H new ATOM 0 HE22 GLN A 3 12.751 1.793 -6.636 1.00 0.00 H new ATOM 40 N ALA A 4 7.457 6.211 -4.911 1.00 0.00 N ATOM 41 CA ALA A 4 6.102 6.446 -5.396 1.00 0.00 C ATOM 42 C ALA A 4 5.940 5.953 -6.829 1.00 0.00 C ATOM 43 O ALA A 4 5.173 6.520 -7.608 1.00 0.00 O ATOM 44 CB ALA A 4 5.756 7.924 -5.301 1.00 0.00 C ATOM 0 H ALA A 4 7.514 5.585 -4.108 1.00 0.00 H new ATOM 0 HA ALA A 4 5.414 5.883 -4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 4 4.742 8.084 -5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.823 8.247 -4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.455 8.501 -5.906 1.00 0.00 H new ATOM 50 N SER A 5 6.668 4.895 -7.172 1.00 0.00 N ATOM 51 CA SER A 5 6.605 4.326 -8.513 1.00 0.00 C ATOM 52 C SER A 5 6.196 2.856 -8.466 1.00 0.00 C ATOM 53 O SER A 5 5.425 2.390 -9.305 1.00 0.00 O ATOM 54 CB SER A 5 7.959 4.467 -9.212 1.00 0.00 C ATOM 55 OG SER A 5 8.089 5.741 -9.818 1.00 0.00 O ATOM 0 H SER A 5 7.308 4.415 -6.540 1.00 0.00 H new ATOM 0 HA SER A 5 5.851 4.875 -9.077 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.762 4.321 -8.489 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.065 3.689 -9.968 1.00 0.00 H new ATOM 0 HG SER A 5 8.963 5.807 -10.256 1.00 0.00 H new ATOM 61 N GLN A 6 6.720 2.131 -7.483 1.00 0.00 N ATOM 62 CA GLN A 6 6.416 0.722 -7.326 1.00 0.00 C ATOM 63 C GLN A 6 5.028 0.513 -6.721 1.00 0.00 C ATOM 64 O GLN A 6 4.564 -0.620 -6.593 1.00 0.00 O ATOM 65 CB GLN A 6 7.473 0.048 -6.449 1.00 0.00 C ATOM 66 CG GLN A 6 8.834 -0.066 -7.117 1.00 0.00 C ATOM 67 CD GLN A 6 9.377 -1.482 -7.100 1.00 0.00 C ATOM 68 OE1 GLN A 6 8.671 -2.434 -7.432 1.00 0.00 O ATOM 69 NE2 GLN A 6 10.638 -1.628 -6.712 1.00 0.00 N ATOM 0 H GLN A 6 7.360 2.503 -6.782 1.00 0.00 H new ATOM 0 HA GLN A 6 6.425 0.268 -8.317 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.578 0.612 -5.522 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.126 -0.949 -6.177 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.758 0.277 -8.149 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.539 0.595 -6.612 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.187 -0.811 -6.445 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.058 -2.557 -6.681 1.00 0.00 H new ATOM 78 N LEU A 7 4.372 1.607 -6.342 1.00 0.00 N ATOM 79 CA LEU A 7 3.045 1.533 -5.742 1.00 0.00 C ATOM 80 C LEU A 7 1.989 2.175 -6.640 1.00 0.00 C ATOM 81 O LEU A 7 0.796 1.911 -6.491 1.00 0.00 O ATOM 82 CB LEU A 7 3.051 2.215 -4.373 1.00 0.00 C ATOM 83 CG LEU A 7 4.330 2.012 -3.555 1.00 0.00 C ATOM 84 CD1 LEU A 7 4.486 3.118 -2.522 1.00 0.00 C ATOM 85 CD2 LEU A 7 4.319 0.644 -2.884 1.00 0.00 C ATOM 0 H LEU A 7 4.738 2.554 -6.440 1.00 0.00 H new ATOM 0 HA LEU A 7 2.789 0.480 -5.622 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.895 3.284 -4.516 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.205 1.843 -3.795 1.00 0.00 H new ATOM 0 HG LEU A 7 5.184 2.056 -4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.400 2.956 -1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.539 4.083 -3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.630 3.109 -1.847 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.234 0.515 -2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.458 0.571 -2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.257 -0.134 -3.645 1.00 0.00 H new ATOM 97 N ALA A 8 2.430 3.020 -7.570 1.00 0.00 N ATOM 98 CA ALA A 8 1.517 3.697 -8.485 1.00 0.00 C ATOM 99 C ALA A 8 0.516 2.724 -9.093 1.00 0.00 C ATOM 100 O ALA A 8 -0.695 2.940 -9.041 1.00 0.00 O ATOM 101 CB ALA A 8 2.297 4.408 -9.580 1.00 0.00 C ATOM 0 H ALA A 8 3.414 3.251 -7.709 1.00 0.00 H new ATOM 0 HA ALA A 8 0.957 4.436 -7.912 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.603 4.908 -10.255 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.963 5.146 -9.132 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.885 3.680 -10.139 1.00 0.00 H new ATOM 107 N VAL A 9 1.040 1.656 -9.666 1.00 0.00 N ATOM 108 CA VAL A 9 0.216 0.633 -10.292 1.00 0.00 C ATOM 109 C VAL A 9 -0.791 0.048 -9.304 1.00 0.00 C ATOM 110 O VAL A 9 -1.818 -0.503 -9.701 1.00 0.00 O ATOM 111 CB VAL A 9 1.080 -0.505 -10.870 1.00 0.00 C ATOM 112 CG1 VAL A 9 1.879 -1.186 -9.768 1.00 0.00 C ATOM 113 CG2 VAL A 9 0.215 -1.513 -11.613 1.00 0.00 C ATOM 0 H VAL A 9 2.042 1.472 -9.712 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.325 1.117 -11.105 1.00 0.00 H new ATOM 0 HB VAL A 9 1.783 -0.072 -11.581 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.482 -1.986 -10.197 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.532 -0.457 -9.288 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.196 -1.603 -9.028 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.845 -2.308 -12.013 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.517 -1.940 -10.927 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.303 -1.014 -12.432 1.00 0.00 H new ATOM 123 N CYS A 10 -0.488 0.172 -8.017 1.00 0.00 N ATOM 124 CA CYS A 10 -1.362 -0.343 -6.969 1.00 0.00 C ATOM 125 C CYS A 10 -2.390 0.705 -6.570 1.00 0.00 C ATOM 126 O CYS A 10 -3.518 0.380 -6.198 1.00 0.00 O ATOM 127 CB CYS A 10 -0.538 -0.735 -5.746 1.00 0.00 C ATOM 128 SG CYS A 10 -1.308 -2.020 -4.709 1.00 0.00 S ATOM 0 H CYS A 10 0.358 0.626 -7.673 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.880 -1.221 -7.355 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.439 -1.088 -6.077 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.366 0.153 -5.137 1.00 0.00 H new ATOM 133 N ALA A 11 -1.980 1.966 -6.649 1.00 0.00 N ATOM 134 CA ALA A 11 -2.846 3.089 -6.298 1.00 0.00 C ATOM 135 C ALA A 11 -4.245 2.911 -6.870 1.00 0.00 C ATOM 136 O ALA A 11 -5.230 3.376 -6.296 1.00 0.00 O ATOM 137 CB ALA A 11 -2.237 4.395 -6.785 1.00 0.00 C ATOM 0 H ALA A 11 -1.046 2.239 -6.955 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.932 3.120 -5.212 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.892 5.224 -6.517 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.262 4.538 -6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.120 4.360 -7.868 1.00 0.00 H new ATOM 143 N SER A 12 -4.320 2.228 -8.002 1.00 0.00 N ATOM 144 CA SER A 12 -5.591 1.973 -8.662 1.00 0.00 C ATOM 145 C SER A 12 -6.583 1.330 -7.697 1.00 0.00 C ATOM 146 O SER A 12 -7.755 1.704 -7.652 1.00 0.00 O ATOM 147 CB SER A 12 -5.387 1.070 -9.881 1.00 0.00 C ATOM 148 OG SER A 12 -6.488 1.156 -10.769 1.00 0.00 O ATOM 0 H SER A 12 -3.510 1.838 -8.485 1.00 0.00 H new ATOM 0 HA SER A 12 -5.999 2.928 -8.993 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.473 1.357 -10.401 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.258 0.038 -9.555 1.00 0.00 H new ATOM 0 HG SER A 12 -6.333 0.571 -11.540 1.00 0.00 H new ATOM 154 N ALA A 13 -6.100 0.361 -6.926 1.00 0.00 N ATOM 155 CA ALA A 13 -6.933 -0.336 -5.959 1.00 0.00 C ATOM 156 C ALA A 13 -7.130 0.502 -4.700 1.00 0.00 C ATOM 157 O ALA A 13 -8.182 0.446 -4.063 1.00 0.00 O ATOM 158 CB ALA A 13 -6.321 -1.684 -5.608 1.00 0.00 C ATOM 0 H ALA A 13 -5.132 0.041 -6.954 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.911 -0.501 -6.411 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.956 -2.194 -4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.238 -2.292 -6.509 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.330 -1.533 -5.180 1.00 0.00 H new ATOM 164 N ILE A 14 -6.112 1.281 -4.349 1.00 0.00 N ATOM 165 CA ILE A 14 -6.175 2.133 -3.167 1.00 0.00 C ATOM 166 C ILE A 14 -7.143 3.295 -3.384 1.00 0.00 C ATOM 167 O ILE A 14 -8.146 3.420 -2.681 1.00 0.00 O ATOM 168 CB ILE A 14 -4.778 2.689 -2.800 1.00 0.00 C ATOM 169 CG1 ILE A 14 -3.884 1.575 -2.250 1.00 0.00 C ATOM 170 CG2 ILE A 14 -4.893 3.818 -1.785 1.00 0.00 C ATOM 171 CD1 ILE A 14 -3.065 0.873 -3.314 1.00 0.00 C ATOM 0 H ILE A 14 -5.234 1.340 -4.866 1.00 0.00 H new ATOM 0 HA ILE A 14 -6.535 1.516 -2.343 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.324 3.087 -3.708 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.210 1.996 -1.504 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.506 0.840 -1.739 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.898 4.192 -1.543 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.492 4.626 -2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -5.371 3.445 -0.879 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.456 0.096 -2.851 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.732 0.422 -4.048 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.416 1.595 -3.809 1.00 0.00 H new ATOM 183 N LEU A 15 -6.831 4.145 -4.357 1.00 0.00 N ATOM 184 CA LEU A 15 -7.668 5.301 -4.662 1.00 0.00 C ATOM 185 C LEU A 15 -9.011 4.872 -5.247 1.00 0.00 C ATOM 186 O LEU A 15 -10.029 4.873 -4.556 1.00 0.00 O ATOM 187 CB LEU A 15 -6.949 6.234 -5.637 1.00 0.00 C ATOM 188 CG LEU A 15 -5.793 7.035 -5.035 1.00 0.00 C ATOM 189 CD1 LEU A 15 -4.898 7.589 -6.132 1.00 0.00 C ATOM 190 CD2 LEU A 15 -6.325 8.160 -4.160 1.00 0.00 C ATOM 0 H LEU A 15 -6.005 4.055 -4.948 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.856 5.833 -3.729 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.566 5.641 -6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.677 6.931 -6.052 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.198 6.366 -4.413 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.082 8.156 -5.684 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.489 6.766 -6.719 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.480 8.243 -6.781 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.490 8.720 -3.739 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.943 8.827 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.924 7.740 -3.352 1.00 0.00 H new ATOM 202 N SER A 16 -9.006 4.511 -6.527 1.00 0.00 N ATOM 203 CA SER A 16 -10.225 4.085 -7.209 1.00 0.00 C ATOM 204 C SER A 16 -10.912 2.950 -6.453 1.00 0.00 C ATOM 205 O SER A 16 -11.979 3.138 -5.869 1.00 0.00 O ATOM 206 CB SER A 16 -9.906 3.643 -8.638 1.00 0.00 C ATOM 207 OG SER A 16 -10.889 4.108 -9.547 1.00 0.00 O ATOM 0 H SER A 16 -8.171 4.505 -7.113 1.00 0.00 H new ATOM 0 HA SER A 16 -10.906 4.935 -7.241 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.927 4.024 -8.930 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.851 2.555 -8.682 1.00 0.00 H new ATOM 0 HG SER A 16 -10.661 3.814 -10.454 1.00 0.00 H new ATOM 213 N GLY A 17 -10.294 1.774 -6.471 1.00 0.00 N ATOM 214 CA GLY A 17 -10.862 0.628 -5.786 1.00 0.00 C ATOM 215 C GLY A 17 -11.347 -0.440 -6.747 1.00 0.00 C ATOM 216 O GLY A 17 -12.258 -1.204 -6.429 1.00 0.00 O ATOM 0 H GLY A 17 -9.410 1.594 -6.948 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.114 0.200 -5.119 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.694 0.957 -5.163 1.00 0.00 H new ATOM 220 N ALA A 18 -10.735 -0.493 -7.926 1.00 0.00 N ATOM 221 CA ALA A 18 -11.107 -1.474 -8.938 1.00 0.00 C ATOM 222 C ALA A 18 -10.953 -2.892 -8.409 1.00 0.00 C ATOM 223 O ALA A 18 -11.931 -3.545 -8.043 1.00 0.00 O ATOM 224 CB ALA A 18 -10.270 -1.279 -10.194 1.00 0.00 C ATOM 0 H ALA A 18 -9.979 0.133 -8.204 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.157 -1.322 -9.189 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.558 -2.018 -10.942 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.437 -0.278 -10.591 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.215 -1.401 -9.951 1.00 0.00 H new ATOM 230 N LYS A 19 -9.717 -3.356 -8.372 1.00 0.00 N ATOM 231 CA LYS A 19 -9.410 -4.696 -7.888 1.00 0.00 C ATOM 232 C LYS A 19 -7.902 -4.893 -7.753 1.00 0.00 C ATOM 233 O LYS A 19 -7.128 -4.385 -8.564 1.00 0.00 O ATOM 234 CB LYS A 19 -9.995 -5.752 -8.830 1.00 0.00 C ATOM 235 CG LYS A 19 -9.801 -5.434 -10.305 1.00 0.00 C ATOM 236 CD LYS A 19 -8.452 -5.920 -10.809 1.00 0.00 C ATOM 237 CE LYS A 19 -7.856 -4.955 -11.821 1.00 0.00 C ATOM 238 NZ LYS A 19 -6.949 -3.964 -11.179 1.00 0.00 N ATOM 0 H LYS A 19 -8.902 -2.822 -8.673 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.863 -4.812 -6.903 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.534 -6.715 -8.612 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.061 -5.856 -8.627 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.597 -5.900 -10.886 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.882 -4.358 -10.460 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.768 -6.036 -9.968 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.565 -6.903 -11.265 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.304 -5.516 -12.576 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.659 -4.430 -12.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.092 -3.030 -11.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.160 -3.908 -10.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.961 -4.260 -11.312 1.00 0.00 H new ATOM 252 N PRO A 20 -7.462 -5.635 -6.721 1.00 0.00 N ATOM 253 CA PRO A 20 -6.038 -5.894 -6.487 1.00 0.00 C ATOM 254 C PRO A 20 -5.447 -6.856 -7.512 1.00 0.00 C ATOM 255 O PRO A 20 -6.092 -7.195 -8.504 1.00 0.00 O ATOM 256 CB PRO A 20 -6.017 -6.520 -5.092 1.00 0.00 C ATOM 257 CG PRO A 20 -7.356 -7.154 -4.945 1.00 0.00 C ATOM 258 CD PRO A 20 -8.316 -6.279 -5.704 1.00 0.00 C ATOM 0 HA PRO A 20 -5.439 -4.987 -6.572 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.218 -7.255 -4.999 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.848 -5.767 -4.322 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.353 -8.168 -5.345 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.640 -7.226 -3.895 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.115 -6.862 -6.161 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.790 -5.544 -5.053 1.00 0.00 H new ATOM 266 N SER A 21 -4.217 -7.292 -7.265 1.00 0.00 N ATOM 267 CA SER A 21 -3.538 -8.212 -8.158 1.00 0.00 C ATOM 268 C SER A 21 -2.306 -8.801 -7.479 1.00 0.00 C ATOM 269 O SER A 21 -2.172 -8.745 -6.257 1.00 0.00 O ATOM 270 CB SER A 21 -3.141 -7.497 -9.452 1.00 0.00 C ATOM 271 OG SER A 21 -3.320 -8.340 -10.577 1.00 0.00 O ATOM 0 H SER A 21 -3.671 -7.019 -6.448 1.00 0.00 H new ATOM 0 HA SER A 21 -4.220 -9.026 -8.403 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.741 -6.595 -9.571 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.099 -7.182 -9.392 1.00 0.00 H new ATOM 0 HG SER A 21 -3.061 -7.859 -11.391 1.00 0.00 H new ATOM 277 N GLY A 22 -1.411 -9.364 -8.278 1.00 0.00 N ATOM 278 CA GLY A 22 -0.201 -9.955 -7.739 1.00 0.00 C ATOM 279 C GLY A 22 1.012 -9.067 -7.930 1.00 0.00 C ATOM 280 O GLY A 22 1.965 -9.131 -7.154 1.00 0.00 O ATOM 0 H GLY A 22 -1.501 -9.423 -9.292 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.339 -10.153 -6.676 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.024 -10.916 -8.221 1.00 0.00 H new ATOM 284 N GLU A 23 0.979 -8.239 -8.969 1.00 0.00 N ATOM 285 CA GLU A 23 2.075 -7.339 -9.269 1.00 0.00 C ATOM 286 C GLU A 23 2.377 -6.432 -8.081 1.00 0.00 C ATOM 287 O GLU A 23 3.527 -6.304 -7.661 1.00 0.00 O ATOM 288 CB GLU A 23 1.716 -6.498 -10.489 1.00 0.00 C ATOM 289 CG GLU A 23 2.925 -6.011 -11.251 1.00 0.00 C ATOM 290 CD GLU A 23 2.836 -4.543 -11.624 1.00 0.00 C ATOM 291 OE1 GLU A 23 1.751 -4.108 -12.063 1.00 0.00 O ATOM 292 OE2 GLU A 23 3.850 -3.830 -11.476 1.00 0.00 O ATOM 0 H GLU A 23 0.196 -8.177 -9.619 1.00 0.00 H new ATOM 0 HA GLU A 23 2.967 -7.930 -9.478 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.087 -7.087 -11.156 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.125 -5.639 -10.170 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.818 -6.174 -10.648 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.040 -6.605 -12.158 1.00 0.00 H new ATOM 299 N CYS A 24 1.336 -5.802 -7.546 1.00 0.00 N ATOM 300 CA CYS A 24 1.487 -4.903 -6.409 1.00 0.00 C ATOM 301 C CYS A 24 2.238 -5.580 -5.268 1.00 0.00 C ATOM 302 O CYS A 24 2.905 -4.920 -4.472 1.00 0.00 O ATOM 303 CB CYS A 24 0.117 -4.419 -5.922 1.00 0.00 C ATOM 304 SG CYS A 24 0.181 -3.372 -4.429 1.00 0.00 S ATOM 0 H CYS A 24 0.378 -5.898 -7.883 1.00 0.00 H new ATOM 0 HA CYS A 24 2.070 -4.043 -6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.364 -3.860 -6.724 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.511 -5.286 -5.717 1.00 0.00 H new ATOM 309 N CYS A 25 2.127 -6.899 -5.198 1.00 0.00 N ATOM 310 CA CYS A 25 2.797 -7.665 -4.155 1.00 0.00 C ATOM 311 C CYS A 25 4.307 -7.627 -4.343 1.00 0.00 C ATOM 312 O CYS A 25 5.037 -7.147 -3.477 1.00 0.00 O ATOM 313 CB CYS A 25 2.313 -9.117 -4.156 1.00 0.00 C ATOM 314 SG CYS A 25 0.508 -9.306 -3.981 1.00 0.00 S ATOM 0 H CYS A 25 1.580 -7.461 -5.850 1.00 0.00 H new ATOM 0 HA CYS A 25 2.550 -7.210 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.628 -9.592 -5.085 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.803 -9.652 -3.342 1.00 0.00 H new ATOM 319 N GLY A 26 4.768 -8.137 -5.479 1.00 0.00 N ATOM 320 CA GLY A 26 6.191 -8.157 -5.762 1.00 0.00 C ATOM 321 C GLY A 26 6.823 -6.781 -5.693 1.00 0.00 C ATOM 322 O GLY A 26 8.004 -6.650 -5.371 1.00 0.00 O ATOM 0 H GLY A 26 4.181 -8.538 -6.210 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.689 -8.817 -5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.354 -8.577 -6.755 1.00 0.00 H new ATOM 326 N ASN A 27 6.041 -5.752 -6.000 1.00 0.00 N ATOM 327 CA ASN A 27 6.536 -4.390 -5.975 1.00 0.00 C ATOM 328 C ASN A 27 6.783 -3.930 -4.552 1.00 0.00 C ATOM 329 O ASN A 27 7.924 -3.714 -4.143 1.00 0.00 O ATOM 330 CB ASN A 27 5.549 -3.449 -6.668 1.00 0.00 C ATOM 331 CG ASN A 27 5.403 -3.750 -8.146 1.00 0.00 C ATOM 332 OD1 ASN A 27 4.337 -4.158 -8.606 1.00 0.00 O ATOM 333 ND2 ASN A 27 6.478 -3.548 -8.899 1.00 0.00 N ATOM 0 H ASN A 27 5.061 -5.840 -6.269 1.00 0.00 H new ATOM 0 HA ASN A 27 7.483 -4.366 -6.514 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.575 -3.530 -6.186 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.883 -2.419 -6.541 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.440 -3.732 -9.902 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.341 -3.209 -8.475 1.00 0.00 H new ATOM 340 N LEU A 28 5.706 -3.785 -3.805 1.00 0.00 N ATOM 341 CA LEU A 28 5.796 -3.351 -2.422 1.00 0.00 C ATOM 342 C LEU A 28 6.707 -4.278 -1.628 1.00 0.00 C ATOM 343 O LEU A 28 7.334 -3.863 -0.653 1.00 0.00 O ATOM 344 CB LEU A 28 4.410 -3.280 -1.778 1.00 0.00 C ATOM 345 CG LEU A 28 3.650 -4.601 -1.731 1.00 0.00 C ATOM 346 CD1 LEU A 28 3.916 -5.321 -0.420 1.00 0.00 C ATOM 347 CD2 LEU A 28 2.158 -4.366 -1.919 1.00 0.00 C ATOM 0 H LEU A 28 4.756 -3.961 -4.132 1.00 0.00 H new ATOM 0 HA LEU A 28 6.226 -2.349 -2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.518 -2.905 -0.760 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.810 -2.552 -2.324 1.00 0.00 H new ATOM 0 HG LEU A 28 4.003 -5.231 -2.547 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.366 -6.262 -0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.983 -5.523 -0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.590 -4.696 0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.632 -5.320 -1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.789 -3.717 -1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.983 -3.892 -2.885 1.00 0.00 H new ATOM 359 N ARG A 29 6.783 -5.534 -2.057 1.00 0.00 N ATOM 360 CA ARG A 29 7.626 -6.510 -1.394 1.00 0.00 C ATOM 361 C ARG A 29 9.077 -6.085 -1.459 1.00 0.00 C ATOM 362 O ARG A 29 9.790 -6.098 -0.456 1.00 0.00 O ATOM 363 CB ARG A 29 7.460 -7.894 -2.031 1.00 0.00 C ATOM 364 CG ARG A 29 6.585 -8.844 -1.230 1.00 0.00 C ATOM 365 CD ARG A 29 5.368 -8.143 -0.653 1.00 0.00 C ATOM 366 NE ARG A 29 5.576 -7.738 0.735 1.00 0.00 N ATOM 367 CZ ARG A 29 5.703 -8.594 1.747 1.00 0.00 C ATOM 368 NH1 ARG A 29 5.650 -9.902 1.528 1.00 0.00 N ATOM 369 NH2 ARG A 29 5.885 -8.141 2.980 1.00 0.00 N ATOM 0 H ARG A 29 6.269 -5.895 -2.861 1.00 0.00 H new ATOM 0 HA ARG A 29 7.319 -6.568 -0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.032 -7.775 -3.027 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.445 -8.344 -2.159 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.262 -9.666 -1.869 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.170 -9.281 -0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.136 -7.265 -1.256 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.506 -8.807 -0.711 1.00 0.00 H new ATOM 0 HE ARG A 29 5.627 -6.740 0.941 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.511 -10.255 0.581 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.748 -10.554 2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.928 -7.137 3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.982 -8.797 3.755 1.00 0.00 H new ATOM 383 N ALA A 30 9.503 -5.692 -2.648 1.00 0.00 N ATOM 384 CA ALA A 30 10.867 -5.242 -2.853 1.00 0.00 C ATOM 385 C ALA A 30 11.214 -4.141 -1.860 1.00 0.00 C ATOM 386 O ALA A 30 12.381 -3.925 -1.532 1.00 0.00 O ATOM 387 CB ALA A 30 11.059 -4.754 -4.281 1.00 0.00 C ATOM 0 H ALA A 30 8.922 -5.676 -3.486 1.00 0.00 H new ATOM 0 HA ALA A 30 11.539 -6.084 -2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.088 -4.420 -4.416 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.847 -5.567 -4.975 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.380 -3.924 -4.476 1.00 0.00 H new ATOM 393 N GLN A 31 10.182 -3.457 -1.377 1.00 0.00 N ATOM 394 CA GLN A 31 10.357 -2.386 -0.409 1.00 0.00 C ATOM 395 C GLN A 31 10.516 -2.952 0.994 1.00 0.00 C ATOM 396 O GLN A 31 11.606 -2.925 1.566 1.00 0.00 O ATOM 397 CB GLN A 31 9.171 -1.419 -0.459 1.00 0.00 C ATOM 398 CG GLN A 31 8.726 -1.075 -1.870 1.00 0.00 C ATOM 399 CD GLN A 31 7.916 0.203 -1.922 1.00 0.00 C ATOM 400 OE1 GLN A 31 6.714 0.200 -1.662 1.00 0.00 O ATOM 401 NE2 GLN A 31 8.574 1.305 -2.256 1.00 0.00 N ATOM 0 H GLN A 31 9.212 -3.628 -1.643 1.00 0.00 H new ATOM 0 HA GLN A 31 11.264 -1.839 -0.666 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.332 -1.858 0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.440 -0.500 0.062 1.00 0.00 H new ATOM 0 HG2 GLN A 31 9.602 -0.973 -2.510 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.132 -1.896 -2.271 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.572 1.260 -2.464 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.082 2.197 -2.305 1.00 0.00 H new ATOM 410 N GLN A 32 9.417 -3.465 1.546 1.00 0.00 N ATOM 411 CA GLN A 32 9.424 -4.038 2.885 1.00 0.00 C ATOM 412 C GLN A 32 10.110 -3.112 3.890 1.00 0.00 C ATOM 413 O GLN A 32 10.533 -3.544 4.963 1.00 0.00 O ATOM 414 CB GLN A 32 10.109 -5.398 2.859 1.00 0.00 C ATOM 415 CG GLN A 32 9.359 -6.463 3.638 1.00 0.00 C ATOM 416 CD GLN A 32 8.840 -7.577 2.749 1.00 0.00 C ATOM 417 OE1 GLN A 32 8.290 -7.204 1.600 1.00 0.00 O flip ATOM 418 NE2 GLN A 32 8.934 -8.755 3.091 1.00 0.00 N flip ATOM 0 H GLN A 32 8.509 -3.494 1.082 1.00 0.00 H new ATOM 0 HA GLN A 32 8.390 -4.161 3.208 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.217 -5.723 1.824 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.114 -5.299 3.268 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.018 -6.885 4.396 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.522 -6.002 4.163 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.365 -8.994 3.984 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.581 -9.493 2.481 1.00 0.00 H new ATOM 427 N GLY A 33 10.206 -1.835 3.534 1.00 0.00 N ATOM 428 CA GLY A 33 10.826 -0.854 4.404 1.00 0.00 C ATOM 429 C GLY A 33 10.040 0.440 4.432 1.00 0.00 C ATOM 430 O GLY A 33 9.240 0.668 5.341 1.00 0.00 O ATOM 0 H GLY A 33 9.862 -1.460 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.900 -1.257 5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.843 -0.656 4.064 1.00 0.00 H new ATOM 434 N CYS A 34 10.253 1.283 3.426 1.00 0.00 N ATOM 435 CA CYS A 34 9.546 2.549 3.329 1.00 0.00 C ATOM 436 C CYS A 34 8.046 2.307 3.270 1.00 0.00 C ATOM 437 O CYS A 34 7.251 3.070 3.820 1.00 0.00 O ATOM 438 CB CYS A 34 9.996 3.313 2.095 1.00 0.00 C ATOM 439 SG CYS A 34 9.787 5.119 2.217 1.00 0.00 S ATOM 0 H CYS A 34 10.911 1.109 2.667 1.00 0.00 H new ATOM 0 HA CYS A 34 9.776 3.144 4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 34 11.047 3.092 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.436 2.951 1.233 1.00 0.00 H new ATOM 0 HG CYS A 34 8.604 5.449 1.791 1.00 0.00 H new ATOM 444 N PHE A 35 7.679 1.226 2.600 1.00 0.00 N ATOM 445 CA PHE A 35 6.282 0.838 2.453 1.00 0.00 C ATOM 446 C PHE A 35 5.682 0.510 3.814 1.00 0.00 C ATOM 447 O PHE A 35 4.540 0.862 4.109 1.00 0.00 O ATOM 448 CB PHE A 35 6.183 -0.358 1.494 1.00 0.00 C ATOM 449 CG PHE A 35 5.123 -1.372 1.838 1.00 0.00 C ATOM 450 CD1 PHE A 35 3.818 -0.982 2.094 1.00 0.00 C ATOM 451 CD2 PHE A 35 5.439 -2.720 1.899 1.00 0.00 C ATOM 452 CE1 PHE A 35 2.850 -1.919 2.406 1.00 0.00 C ATOM 453 CE2 PHE A 35 4.477 -3.659 2.209 1.00 0.00 C ATOM 454 CZ PHE A 35 3.180 -3.259 2.463 1.00 0.00 C ATOM 0 H PHE A 35 8.337 0.594 2.144 1.00 0.00 H new ATOM 0 HA PHE A 35 5.713 1.666 2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.991 0.018 0.489 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.149 -0.862 1.466 1.00 0.00 H new ATOM 0 HD1 PHE A 35 3.554 0.064 2.049 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.452 -3.040 1.701 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.837 -1.603 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 35 4.738 -4.706 2.253 1.00 0.00 H new ATOM 0 HZ PHE A 35 2.425 -3.992 2.706 1.00 0.00 H new ATOM 464 N CYS A 36 6.470 -0.160 4.635 1.00 0.00 N ATOM 465 CA CYS A 36 6.040 -0.539 5.976 1.00 0.00 C ATOM 466 C CYS A 36 5.857 0.698 6.849 1.00 0.00 C ATOM 467 O CYS A 36 4.786 0.921 7.412 1.00 0.00 O ATOM 468 CB CYS A 36 7.059 -1.485 6.615 1.00 0.00 C ATOM 469 SG CYS A 36 6.334 -2.674 7.791 1.00 0.00 S ATOM 0 H CYS A 36 7.417 -0.456 4.398 1.00 0.00 H new ATOM 0 HA CYS A 36 5.083 -1.054 5.896 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.571 -2.036 5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.814 -0.893 7.132 1.00 0.00 H new ATOM 474 N GLN A 37 6.911 1.502 6.952 1.00 0.00 N ATOM 475 CA GLN A 37 6.874 2.716 7.747 1.00 0.00 C ATOM 476 C GLN A 37 5.845 3.692 7.192 1.00 0.00 C ATOM 477 O GLN A 37 5.317 4.536 7.917 1.00 0.00 O ATOM 478 CB GLN A 37 8.255 3.374 7.788 1.00 0.00 C ATOM 479 CG GLN A 37 8.739 3.862 6.432 1.00 0.00 C ATOM 480 CD GLN A 37 8.168 5.218 6.064 1.00 0.00 C ATOM 481 OE1 GLN A 37 8.014 6.092 6.916 1.00 0.00 O ATOM 482 NE2 GLN A 37 7.850 5.399 4.787 1.00 0.00 N ATOM 0 H GLN A 37 7.804 1.330 6.490 1.00 0.00 H new ATOM 0 HA GLN A 37 6.585 2.447 8.763 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.226 4.217 8.479 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.976 2.660 8.186 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.827 3.919 6.438 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.462 3.135 5.668 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.995 4.646 4.114 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.461 6.291 4.480 1.00 0.00 H new ATOM 491 N TYR A 38 5.557 3.562 5.902 1.00 0.00 N ATOM 492 CA TYR A 38 4.581 4.421 5.242 1.00 0.00 C ATOM 493 C TYR A 38 3.246 4.384 5.982 1.00 0.00 C ATOM 494 O TYR A 38 2.440 5.309 5.877 1.00 0.00 O ATOM 495 CB TYR A 38 4.387 3.982 3.787 1.00 0.00 C ATOM 496 CG TYR A 38 4.931 4.968 2.776 1.00 0.00 C ATOM 497 CD1 TYR A 38 4.466 6.276 2.734 1.00 0.00 C ATOM 498 CD2 TYR A 38 5.908 4.590 1.864 1.00 0.00 C ATOM 499 CE1 TYR A 38 4.960 7.180 1.812 1.00 0.00 C ATOM 500 CE2 TYR A 38 6.407 5.487 0.939 1.00 0.00 C ATOM 501 CZ TYR A 38 5.930 6.781 0.918 1.00 0.00 C ATOM 502 OH TYR A 38 6.425 7.677 -0.001 1.00 0.00 O ATOM 0 H TYR A 38 5.987 2.868 5.291 1.00 0.00 H new ATOM 0 HA TYR A 38 4.958 5.444 5.256 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.874 3.018 3.640 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.323 3.833 3.600 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.706 6.592 3.433 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.284 3.578 1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.588 8.194 1.792 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.166 5.177 0.236 1.00 0.00 H new ATOM 0 HH TYR A 38 7.102 7.236 -0.555 1.00 0.00 H new ATOM 512 N ALA A 39 3.020 3.306 6.731 1.00 0.00 N ATOM 513 CA ALA A 39 1.787 3.143 7.488 1.00 0.00 C ATOM 514 C ALA A 39 1.540 4.323 8.425 1.00 0.00 C ATOM 515 O ALA A 39 0.408 4.572 8.838 1.00 0.00 O ATOM 516 CB ALA A 39 1.820 1.841 8.274 1.00 0.00 C ATOM 0 H ALA A 39 3.678 2.533 6.828 1.00 0.00 H new ATOM 0 HA ALA A 39 0.962 3.109 6.776 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.892 1.731 8.836 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.929 1.003 7.585 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.663 1.854 8.965 1.00 0.00 H new ATOM 522 N LYS A 40 2.604 5.045 8.756 1.00 0.00 N ATOM 523 CA LYS A 40 2.501 6.199 9.644 1.00 0.00 C ATOM 524 C LYS A 40 2.818 7.495 8.900 1.00 0.00 C ATOM 525 O LYS A 40 3.069 8.530 9.517 1.00 0.00 O ATOM 526 CB LYS A 40 3.449 6.035 10.834 1.00 0.00 C ATOM 527 CG LYS A 40 2.772 6.223 12.182 1.00 0.00 C ATOM 528 CD LYS A 40 3.772 6.617 13.257 1.00 0.00 C ATOM 529 CE LYS A 40 4.558 5.415 13.755 1.00 0.00 C ATOM 530 NZ LYS A 40 3.856 4.714 14.865 1.00 0.00 N ATOM 0 H LYS A 40 3.549 4.852 8.423 1.00 0.00 H new ATOM 0 HA LYS A 40 1.475 6.255 10.007 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.897 5.042 10.797 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.262 6.755 10.742 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.003 6.991 12.100 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.271 5.299 12.471 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.460 7.363 12.859 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.246 7.081 14.092 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.719 4.720 12.931 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.541 5.740 14.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.424 3.901 15.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.725 5.370 15.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.928 4.381 14.534 1.00 0.00 H new ATOM 544 N ASP A 41 2.806 7.429 7.573 1.00 0.00 N ATOM 545 CA ASP A 41 3.093 8.592 6.743 1.00 0.00 C ATOM 546 C ASP A 41 1.864 9.498 6.633 1.00 0.00 C ATOM 547 O ASP A 41 0.848 9.107 6.057 1.00 0.00 O ATOM 548 CB ASP A 41 3.540 8.136 5.353 1.00 0.00 C ATOM 549 CG ASP A 41 3.735 9.291 4.390 1.00 0.00 C ATOM 550 OD1 ASP A 41 2.728 9.771 3.828 1.00 0.00 O ATOM 551 OD2 ASP A 41 4.894 9.714 4.197 1.00 0.00 O ATOM 0 H ASP A 41 2.600 6.579 7.048 1.00 0.00 H new ATOM 0 HA ASP A 41 3.895 9.164 7.209 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.474 7.581 5.441 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.798 7.450 4.945 1.00 0.00 H new ATOM 556 N PRO A 42 1.937 10.723 7.187 1.00 0.00 N ATOM 557 CA PRO A 42 0.822 11.674 7.147 1.00 0.00 C ATOM 558 C PRO A 42 0.663 12.340 5.783 1.00 0.00 C ATOM 559 O PRO A 42 -0.409 12.849 5.454 1.00 0.00 O ATOM 560 CB PRO A 42 1.211 12.708 8.203 1.00 0.00 C ATOM 561 CG PRO A 42 2.700 12.693 8.208 1.00 0.00 C ATOM 562 CD PRO A 42 3.106 11.275 7.900 1.00 0.00 C ATOM 0 HA PRO A 42 -0.135 11.186 7.331 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.825 13.696 7.952 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.808 12.447 9.182 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.099 13.383 7.464 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.089 13.008 9.176 1.00 0.00 H new ATOM 0 HD2 PRO A 42 4.004 11.241 7.283 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.322 10.714 8.809 1.00 0.00 H new ATOM 570 N THR A 43 1.733 12.339 4.992 1.00 0.00 N ATOM 571 CA THR A 43 1.703 12.948 3.664 1.00 0.00 C ATOM 572 C THR A 43 0.543 12.402 2.835 1.00 0.00 C ATOM 573 O THR A 43 -0.209 13.164 2.227 1.00 0.00 O ATOM 574 CB THR A 43 3.027 12.714 2.935 1.00 0.00 C ATOM 575 OG1 THR A 43 3.913 11.940 3.725 1.00 0.00 O ATOM 576 CG2 THR A 43 3.742 13.998 2.569 1.00 0.00 C ATOM 0 H THR A 43 2.630 11.925 5.246 1.00 0.00 H new ATOM 0 HA THR A 43 1.557 14.021 3.792 1.00 0.00 H new ATOM 0 HB THR A 43 2.759 12.188 2.019 1.00 0.00 H new ATOM 0 HG1 THR A 43 4.211 11.160 3.213 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.674 13.762 2.055 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.107 14.594 1.914 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.961 14.563 3.475 1.00 0.00 H new ATOM 584 N TYR A 44 0.400 11.081 2.821 1.00 0.00 N ATOM 585 CA TYR A 44 -0.673 10.439 2.072 1.00 0.00 C ATOM 586 C TYR A 44 -1.916 10.290 2.942 1.00 0.00 C ATOM 587 O TYR A 44 -2.881 11.041 2.797 1.00 0.00 O ATOM 588 CB TYR A 44 -0.221 9.071 1.559 1.00 0.00 C ATOM 589 CG TYR A 44 0.795 9.150 0.442 1.00 0.00 C ATOM 590 CD1 TYR A 44 0.400 9.399 -0.866 1.00 0.00 C ATOM 591 CD2 TYR A 44 2.150 8.978 0.696 1.00 0.00 C ATOM 592 CE1 TYR A 44 1.325 9.473 -1.889 1.00 0.00 C ATOM 593 CE2 TYR A 44 3.082 9.052 -0.322 1.00 0.00 C ATOM 594 CZ TYR A 44 2.665 9.299 -1.612 1.00 0.00 C ATOM 595 OH TYR A 44 3.589 9.373 -2.629 1.00 0.00 O ATOM 0 H TYR A 44 1.013 10.435 3.319 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.920 11.069 1.217 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.205 8.504 2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.092 8.518 1.208 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.648 9.537 -1.087 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.481 8.783 1.706 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.001 9.666 -2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.132 8.917 -0.108 1.00 0.00 H new ATOM 0 HH TYR A 44 4.488 9.229 -2.266 1.00 0.00 H new ATOM 605 N GLY A 45 -1.883 9.323 3.852 1.00 0.00 N ATOM 606 CA GLY A 45 -3.009 9.100 4.742 1.00 0.00 C ATOM 607 C GLY A 45 -4.175 8.402 4.067 1.00 0.00 C ATOM 608 O GLY A 45 -4.640 7.364 4.538 1.00 0.00 O ATOM 0 H GLY A 45 -1.096 8.689 3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.679 8.503 5.592 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.347 10.058 5.137 1.00 0.00 H new ATOM 612 N GLN A 46 -4.654 8.971 2.965 1.00 0.00 N ATOM 613 CA GLN A 46 -5.774 8.397 2.234 1.00 0.00 C ATOM 614 C GLN A 46 -5.387 7.069 1.597 1.00 0.00 C ATOM 615 O GLN A 46 -6.243 6.228 1.321 1.00 0.00 O ATOM 616 CB GLN A 46 -6.257 9.369 1.156 1.00 0.00 C ATOM 617 CG GLN A 46 -5.220 9.647 0.081 1.00 0.00 C ATOM 618 CD GLN A 46 -5.421 10.992 -0.590 1.00 0.00 C ATOM 619 OE1 GLN A 46 -6.448 11.235 -1.223 1.00 0.00 O ATOM 620 NE2 GLN A 46 -4.438 11.875 -0.454 1.00 0.00 N ATOM 0 H GLN A 46 -4.282 9.830 2.560 1.00 0.00 H new ATOM 0 HA GLN A 46 -6.582 8.217 2.943 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -7.154 8.963 0.688 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -6.541 10.310 1.627 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -4.225 9.611 0.524 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -5.262 8.860 -0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -3.604 11.631 0.080 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -4.517 12.797 -0.883 1.00 0.00 H new ATOM 629 N TYR A 47 -4.094 6.888 1.358 1.00 0.00 N ATOM 630 CA TYR A 47 -3.598 5.666 0.745 1.00 0.00 C ATOM 631 C TYR A 47 -3.573 4.525 1.756 1.00 0.00 C ATOM 632 O TYR A 47 -4.128 3.453 1.513 1.00 0.00 O ATOM 633 CB TYR A 47 -2.204 5.888 0.184 1.00 0.00 C ATOM 634 CG TYR A 47 -1.859 4.973 -0.965 1.00 0.00 C ATOM 635 CD1 TYR A 47 -2.158 5.337 -2.270 1.00 0.00 C ATOM 636 CD2 TYR A 47 -1.235 3.753 -0.748 1.00 0.00 C ATOM 637 CE1 TYR A 47 -1.845 4.507 -3.330 1.00 0.00 C ATOM 638 CE2 TYR A 47 -0.918 2.917 -1.802 1.00 0.00 C ATOM 639 CZ TYR A 47 -1.225 3.299 -3.091 1.00 0.00 C ATOM 640 OH TYR A 47 -0.911 2.470 -4.143 1.00 0.00 O ATOM 0 H TYR A 47 -3.371 7.573 1.580 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.272 5.395 -0.068 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.116 6.922 -0.148 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.474 5.746 0.981 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.643 6.283 -2.460 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -0.993 3.452 0.261 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.085 4.803 -4.340 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.433 1.970 -1.617 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.159 2.849 -4.645 1.00 0.00 H new ATOM 650 N ILE A 48 -2.922 4.764 2.891 1.00 0.00 N ATOM 651 CA ILE A 48 -2.821 3.760 3.940 1.00 0.00 C ATOM 652 C ILE A 48 -4.170 3.523 4.608 1.00 0.00 C ATOM 653 O ILE A 48 -4.618 2.383 4.735 1.00 0.00 O ATOM 654 CB ILE A 48 -1.791 4.167 5.013 1.00 0.00 C ATOM 655 CG1 ILE A 48 -0.446 4.494 4.362 1.00 0.00 C ATOM 656 CG2 ILE A 48 -1.629 3.060 6.048 1.00 0.00 C ATOM 657 CD1 ILE A 48 0.197 3.309 3.675 1.00 0.00 C ATOM 0 H ILE A 48 -2.457 5.646 3.106 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.490 2.838 3.462 1.00 0.00 H new ATOM 0 HB ILE A 48 -2.156 5.059 5.521 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.589 5.292 3.634 1.00 0.00 H new ATOM 0 HG13 ILE A 48 0.234 4.875 5.124 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -0.898 3.366 6.797 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -2.587 2.871 6.532 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -1.286 2.150 5.556 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.147 3.614 3.236 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.372 2.517 4.403 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.464 2.941 2.890 1.00 0.00 H new ATOM 669 N ARG A 49 -4.816 4.604 5.038 1.00 0.00 N ATOM 670 CA ARG A 49 -6.116 4.506 5.697 1.00 0.00 C ATOM 671 C ARG A 49 -7.252 4.352 4.691 1.00 0.00 C ATOM 672 O ARG A 49 -8.376 4.791 4.937 1.00 0.00 O ATOM 673 CB ARG A 49 -6.359 5.732 6.580 1.00 0.00 C ATOM 674 CG ARG A 49 -5.232 6.010 7.561 1.00 0.00 C ATOM 675 CD ARG A 49 -5.490 7.275 8.363 1.00 0.00 C ATOM 676 NE ARG A 49 -5.255 8.482 7.573 1.00 0.00 N ATOM 677 CZ ARG A 49 -5.053 9.687 8.101 1.00 0.00 C ATOM 678 NH1 ARG A 49 -5.056 9.851 9.418 1.00 0.00 N ATOM 679 NH2 ARG A 49 -4.847 10.731 7.310 1.00 0.00 N ATOM 0 H ARG A 49 -4.462 5.556 4.942 1.00 0.00 H new ATOM 0 HA ARG A 49 -6.100 3.611 6.319 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -6.499 6.606 5.943 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -7.286 5.591 7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.122 5.164 8.240 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.292 6.108 7.018 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.519 7.272 8.723 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.845 7.285 9.241 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.245 8.396 6.557 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.214 9.051 10.031 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.901 10.777 9.817 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.843 10.611 6.297 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.692 11.655 7.714 1.00 0.00 H new ATOM 693 N SER A 50 -6.957 3.717 3.567 1.00 0.00 N ATOM 694 CA SER A 50 -7.950 3.490 2.531 1.00 0.00 C ATOM 695 C SER A 50 -8.823 2.287 2.877 1.00 0.00 C ATOM 696 O SER A 50 -8.359 1.341 3.514 1.00 0.00 O ATOM 697 CB SER A 50 -7.263 3.272 1.193 1.00 0.00 C ATOM 698 OG SER A 50 -8.052 3.763 0.123 1.00 0.00 O ATOM 0 H SER A 50 -6.031 3.348 3.349 1.00 0.00 H new ATOM 0 HA SER A 50 -8.590 4.370 2.464 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.295 3.773 1.193 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.072 2.209 1.049 1.00 0.00 H new ATOM 0 HG SER A 50 -7.736 3.377 -0.721 1.00 0.00 H new ATOM 704 N PRO A 51 -10.099 2.300 2.460 1.00 0.00 N ATOM 705 CA PRO A 51 -11.023 1.195 2.734 1.00 0.00 C ATOM 706 C PRO A 51 -10.629 -0.077 1.991 1.00 0.00 C ATOM 707 O PRO A 51 -10.642 -1.170 2.558 1.00 0.00 O ATOM 708 CB PRO A 51 -12.370 1.717 2.228 1.00 0.00 C ATOM 709 CG PRO A 51 -12.023 2.755 1.217 1.00 0.00 C ATOM 710 CD PRO A 51 -10.741 3.381 1.690 1.00 0.00 C ATOM 0 HA PRO A 51 -11.032 0.921 3.789 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.963 0.917 1.785 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.961 2.139 3.041 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.899 2.312 0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -12.814 3.500 1.135 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.119 3.704 0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.926 4.260 2.308 1.00 0.00 H new ATOM 718 N HIS A 52 -10.280 0.076 0.719 1.00 0.00 N ATOM 719 CA HIS A 52 -9.881 -1.057 -0.111 1.00 0.00 C ATOM 720 C HIS A 52 -8.428 -1.453 0.148 1.00 0.00 C ATOM 721 O HIS A 52 -8.007 -2.556 -0.200 1.00 0.00 O ATOM 722 CB HIS A 52 -10.072 -0.726 -1.594 1.00 0.00 C ATOM 723 CG HIS A 52 -11.246 0.164 -1.868 1.00 0.00 C ATOM 724 ND1 HIS A 52 -12.554 -0.254 -1.740 1.00 0.00 N ATOM 725 CD2 HIS A 52 -11.304 1.459 -2.260 1.00 0.00 C ATOM 726 CE1 HIS A 52 -13.365 0.744 -2.043 1.00 0.00 C ATOM 727 NE2 HIS A 52 -12.631 1.794 -2.361 1.00 0.00 N ATOM 0 H HIS A 52 -10.265 0.975 0.238 1.00 0.00 H new ATOM 0 HA HIS A 52 -10.518 -1.901 0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -9.168 -0.246 -1.969 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -10.194 -1.655 -2.151 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -10.463 2.107 -2.456 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -14.444 0.707 -2.032 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -12.992 2.707 -2.637 1.00 0.00 H new ATOM 736 N ALA A 53 -7.664 -0.548 0.755 1.00 0.00 N ATOM 737 CA ALA A 53 -6.261 -0.805 1.050 1.00 0.00 C ATOM 738 C ALA A 53 -6.093 -2.076 1.867 1.00 0.00 C ATOM 739 O ALA A 53 -5.297 -2.952 1.528 1.00 0.00 O ATOM 740 CB ALA A 53 -5.648 0.378 1.782 1.00 0.00 C ATOM 0 H ALA A 53 -7.995 0.370 1.052 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.739 -0.943 0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.599 0.170 1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.722 1.269 1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.183 0.544 2.717 1.00 0.00 H new ATOM 746 N ARG A 54 -6.850 -2.160 2.946 1.00 0.00 N ATOM 747 CA ARG A 54 -6.804 -3.312 3.835 1.00 0.00 C ATOM 748 C ARG A 54 -7.050 -4.603 3.071 1.00 0.00 C ATOM 749 O ARG A 54 -6.319 -5.582 3.224 1.00 0.00 O ATOM 750 CB ARG A 54 -7.836 -3.160 4.954 1.00 0.00 C ATOM 751 CG ARG A 54 -7.282 -2.503 6.207 1.00 0.00 C ATOM 752 CD ARG A 54 -6.738 -3.535 7.180 1.00 0.00 C ATOM 753 NE ARG A 54 -5.515 -4.163 6.684 1.00 0.00 N ATOM 754 CZ ARG A 54 -5.090 -5.366 7.064 1.00 0.00 C ATOM 755 NH1 ARG A 54 -5.778 -6.074 7.951 1.00 0.00 N ATOM 756 NH2 ARG A 54 -3.970 -5.863 6.556 1.00 0.00 N ATOM 0 H ARG A 54 -7.511 -1.438 3.232 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.807 -3.360 4.273 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.675 -2.570 4.585 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -8.227 -4.144 5.212 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.490 -1.805 5.934 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.066 -1.922 6.692 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.537 -3.058 8.140 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.493 -4.301 7.356 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.953 -3.648 6.006 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.639 -5.697 8.347 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -5.446 -6.995 8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.435 -5.324 5.875 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.643 -6.785 6.846 1.00 0.00 H new ATOM 770 N ASP A 55 -8.082 -4.591 2.247 1.00 0.00 N ATOM 771 CA ASP A 55 -8.435 -5.753 1.446 1.00 0.00 C ATOM 772 C ASP A 55 -7.353 -6.044 0.421 1.00 0.00 C ATOM 773 O ASP A 55 -6.985 -7.196 0.193 1.00 0.00 O ATOM 774 CB ASP A 55 -9.771 -5.539 0.750 1.00 0.00 C ATOM 775 CG ASP A 55 -10.473 -6.844 0.429 1.00 0.00 C ATOM 776 OD1 ASP A 55 -10.191 -7.421 -0.642 1.00 0.00 O ATOM 777 OD2 ASP A 55 -11.304 -7.288 1.249 1.00 0.00 O ATOM 0 H ASP A 55 -8.694 -3.786 2.113 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.523 -6.610 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -10.415 -4.930 1.385 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.612 -4.979 -0.172 1.00 0.00 H new ATOM 782 N THR A 56 -6.843 -4.984 -0.186 1.00 0.00 N ATOM 783 CA THR A 56 -5.794 -5.102 -1.184 1.00 0.00 C ATOM 784 C THR A 56 -4.577 -5.813 -0.603 1.00 0.00 C ATOM 785 O THR A 56 -3.919 -6.599 -1.284 1.00 0.00 O ATOM 786 CB THR A 56 -5.400 -3.728 -1.704 1.00 0.00 C ATOM 787 OG1 THR A 56 -6.516 -3.065 -2.270 1.00 0.00 O ATOM 788 CG2 THR A 56 -4.307 -3.768 -2.750 1.00 0.00 C ATOM 0 H THR A 56 -7.142 -4.026 -0.002 1.00 0.00 H new ATOM 0 HA THR A 56 -6.177 -5.695 -2.015 1.00 0.00 H new ATOM 0 HB THR A 56 -5.022 -3.192 -0.834 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.070 -2.688 -1.555 1.00 0.00 H new ATOM 0 HG21 THR A 56 -4.077 -2.753 -3.075 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.413 -4.224 -2.325 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.643 -4.356 -3.605 1.00 0.00 H new ATOM 796 N LEU A 57 -4.289 -5.532 0.664 1.00 0.00 N ATOM 797 CA LEU A 57 -3.162 -6.140 1.345 1.00 0.00 C ATOM 798 C LEU A 57 -3.320 -7.649 1.397 1.00 0.00 C ATOM 799 O LEU A 57 -2.487 -8.396 0.884 1.00 0.00 O ATOM 800 CB LEU A 57 -3.030 -5.569 2.753 1.00 0.00 C ATOM 801 CG LEU A 57 -1.881 -4.582 2.940 1.00 0.00 C ATOM 802 CD1 LEU A 57 -2.407 -3.211 3.337 1.00 0.00 C ATOM 803 CD2 LEU A 57 -0.895 -5.098 3.976 1.00 0.00 C ATOM 0 H LEU A 57 -4.827 -4.883 1.238 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.254 -5.911 0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.963 -5.072 3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.899 -6.394 3.453 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.359 -4.484 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -1.571 -2.524 3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.069 -2.836 2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.958 -3.290 4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -0.083 -4.380 4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.405 -5.230 4.930 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.488 -6.054 3.647 1.00 0.00 H new ATOM 815 N THR A 58 -4.404 -8.085 2.015 1.00 0.00 N ATOM 816 CA THR A 58 -4.697 -9.502 2.136 1.00 0.00 C ATOM 817 C THR A 58 -4.813 -10.129 0.757 1.00 0.00 C ATOM 818 O THR A 58 -4.260 -11.199 0.501 1.00 0.00 O ATOM 819 CB THR A 58 -5.984 -9.721 2.932 1.00 0.00 C ATOM 820 OG1 THR A 58 -6.057 -8.824 4.027 1.00 0.00 O ATOM 821 CG2 THR A 58 -6.118 -11.126 3.478 1.00 0.00 C ATOM 0 H THR A 58 -5.099 -7.474 2.443 1.00 0.00 H new ATOM 0 HA THR A 58 -3.879 -9.982 2.673 1.00 0.00 H new ATOM 0 HB THR A 58 -6.794 -9.545 2.224 1.00 0.00 H new ATOM 0 HG1 THR A 58 -6.888 -8.979 4.522 1.00 0.00 H new ATOM 0 HG21 THR A 58 -7.053 -11.213 4.032 1.00 0.00 H new ATOM 0 HG22 THR A 58 -6.117 -11.839 2.653 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.281 -11.339 4.143 1.00 0.00 H new ATOM 829 N SER A 59 -5.510 -9.440 -0.141 1.00 0.00 N ATOM 830 CA SER A 59 -5.665 -9.911 -1.503 1.00 0.00 C ATOM 831 C SER A 59 -4.299 -10.220 -2.087 1.00 0.00 C ATOM 832 O SER A 59 -4.143 -11.100 -2.935 1.00 0.00 O ATOM 833 CB SER A 59 -6.357 -8.854 -2.338 1.00 0.00 C ATOM 834 OG SER A 59 -7.033 -9.428 -3.443 1.00 0.00 O ATOM 0 H SER A 59 -5.975 -8.554 0.055 1.00 0.00 H new ATOM 0 HA SER A 59 -6.273 -10.816 -1.507 1.00 0.00 H new ATOM 0 HB2 SER A 59 -7.068 -8.307 -1.719 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.623 -8.131 -2.694 1.00 0.00 H new ATOM 0 HG SER A 59 -8.001 -9.362 -3.305 1.00 0.00 H new ATOM 840 N CYS A 60 -3.310 -9.484 -1.600 1.00 0.00 N ATOM 841 CA CYS A 60 -1.940 -9.645 -2.021 1.00 0.00 C ATOM 842 C CYS A 60 -1.356 -10.916 -1.413 1.00 0.00 C ATOM 843 O CYS A 60 -0.614 -11.648 -2.067 1.00 0.00 O ATOM 844 CB CYS A 60 -1.143 -8.424 -1.572 1.00 0.00 C ATOM 845 SG CYS A 60 -0.044 -7.717 -2.844 1.00 0.00 S ATOM 0 H CYS A 60 -3.444 -8.756 -0.898 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.891 -9.732 -3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.840 -7.653 -1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.542 -8.699 -0.705 1.00 0.00 H new ATOM 850 N GLY A 61 -1.713 -11.177 -0.155 1.00 0.00 N ATOM 851 CA GLY A 61 -1.232 -12.365 0.523 1.00 0.00 C ATOM 852 C GLY A 61 0.232 -12.286 0.910 1.00 0.00 C ATOM 853 O GLY A 61 1.020 -13.160 0.549 1.00 0.00 O ATOM 0 H GLY A 61 -2.327 -10.585 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.829 -12.529 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.383 -13.230 -0.123 1.00 0.00 H new ATOM 857 N LEU A 62 0.599 -11.250 1.659 1.00 0.00 N ATOM 858 CA LEU A 62 1.981 -11.091 2.102 1.00 0.00 C ATOM 859 C LEU A 62 2.043 -10.730 3.587 1.00 0.00 C ATOM 860 O LEU A 62 2.066 -11.614 4.443 1.00 0.00 O ATOM 861 CB LEU A 62 2.729 -10.044 1.261 1.00 0.00 C ATOM 862 CG LEU A 62 1.860 -9.024 0.504 1.00 0.00 C ATOM 863 CD1 LEU A 62 2.219 -7.604 0.922 1.00 0.00 C ATOM 864 CD2 LEU A 62 2.031 -9.189 -1.002 1.00 0.00 C ATOM 0 H LEU A 62 -0.035 -10.514 1.970 1.00 0.00 H new ATOM 0 HA LEU A 62 2.479 -12.050 1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.403 -9.496 1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.349 -10.569 0.535 1.00 0.00 H new ATOM 0 HG LEU A 62 0.816 -9.209 0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.595 -6.896 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.051 -7.486 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.268 -7.412 0.696 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.409 -8.460 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.076 -9.030 -1.269 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.731 -10.195 -1.294 1.00 0.00 H new ATOM 876 N ALA A 63 2.072 -9.435 3.892 1.00 0.00 N ATOM 877 CA ALA A 63 2.133 -8.981 5.271 1.00 0.00 C ATOM 878 C ALA A 63 1.454 -7.627 5.441 1.00 0.00 C ATOM 879 O ALA A 63 0.963 -7.041 4.476 1.00 0.00 O ATOM 880 CB ALA A 63 3.578 -8.914 5.742 1.00 0.00 C ATOM 0 H ALA A 63 2.054 -8.685 3.201 1.00 0.00 H new ATOM 0 HA ALA A 63 1.595 -9.703 5.885 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.608 -8.572 6.777 1.00 0.00 H new ATOM 0 HB2 ALA A 63 4.029 -9.904 5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.134 -8.218 5.114 1.00 0.00 H new ATOM 886 N VAL A 64 1.435 -7.136 6.675 1.00 0.00 N ATOM 887 CA VAL A 64 0.824 -5.857 6.986 1.00 0.00 C ATOM 888 C VAL A 64 1.896 -4.820 7.344 1.00 0.00 C ATOM 889 O VAL A 64 2.940 -5.167 7.896 1.00 0.00 O ATOM 890 CB VAL A 64 -0.206 -6.005 8.135 1.00 0.00 C ATOM 891 CG1 VAL A 64 0.372 -5.567 9.473 1.00 0.00 C ATOM 892 CG2 VAL A 64 -1.479 -5.232 7.820 1.00 0.00 C ATOM 0 H VAL A 64 1.841 -7.612 7.480 1.00 0.00 H new ATOM 0 HA VAL A 64 0.294 -5.507 6.101 1.00 0.00 H new ATOM 0 HB VAL A 64 -0.453 -7.063 8.217 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -0.382 -5.686 10.251 1.00 0.00 H new ATOM 0 HG12 VAL A 64 1.241 -6.180 9.712 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.671 -4.520 9.415 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -2.188 -5.349 8.639 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.242 -4.176 7.694 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -1.920 -5.617 6.900 1.00 0.00 H new ATOM 902 N PRO A 65 1.664 -3.534 7.017 1.00 0.00 N ATOM 903 CA PRO A 65 2.626 -2.452 7.288 1.00 0.00 C ATOM 904 C PRO A 65 2.570 -1.923 8.715 1.00 0.00 C ATOM 905 O PRO A 65 2.824 -0.744 8.964 1.00 0.00 O ATOM 906 CB PRO A 65 2.170 -1.373 6.318 1.00 0.00 C ATOM 907 CG PRO A 65 0.694 -1.535 6.327 1.00 0.00 C ATOM 908 CD PRO A 65 0.462 -3.020 6.330 1.00 0.00 C ATOM 0 HA PRO A 65 3.656 -2.787 7.168 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.471 -0.378 6.647 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.588 -1.520 5.322 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.251 -1.065 7.205 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.241 -1.067 5.453 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.452 -3.286 6.860 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.372 -3.418 5.319 1.00 0.00 H new ATOM 916 N HIS A 66 2.250 -2.800 9.640 1.00 0.00 N ATOM 917 CA HIS A 66 2.172 -2.433 11.052 1.00 0.00 C ATOM 918 C HIS A 66 3.403 -2.925 11.806 1.00 0.00 C ATOM 919 O HIS A 66 3.326 -3.266 12.986 1.00 0.00 O ATOM 920 CB HIS A 66 0.907 -3.008 11.692 1.00 0.00 C ATOM 921 CG HIS A 66 -0.326 -2.221 11.393 1.00 0.00 C ATOM 922 ND1 HIS A 66 -0.960 -2.259 10.172 1.00 0.00 N ATOM 923 CD2 HIS A 66 -1.048 -1.375 12.165 1.00 0.00 C ATOM 924 CE1 HIS A 66 -2.017 -1.471 10.205 1.00 0.00 C ATOM 925 NE2 HIS A 66 -2.093 -0.924 11.402 1.00 0.00 N ATOM 0 H HIS A 66 2.037 -3.779 9.447 1.00 0.00 H new ATOM 0 HA HIS A 66 2.133 -1.345 11.114 1.00 0.00 H new ATOM 0 HB2 HIS A 66 0.767 -4.032 11.345 1.00 0.00 H new ATOM 0 HB3 HIS A 66 1.045 -3.054 12.772 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.839 -1.106 13.190 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -2.704 -1.302 9.389 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -2.813 -0.271 11.710 1.00 0.00 H new ATOM 934 N CYS A 67 4.538 -2.958 11.114 1.00 0.00 N ATOM 935 CA CYS A 67 5.787 -3.409 11.716 1.00 0.00 C ATOM 936 C CYS A 67 6.265 -2.427 12.781 1.00 0.00 C ATOM 937 O CYS A 67 5.553 -1.432 13.029 1.00 0.00 O ATOM 938 CB CYS A 67 6.863 -3.577 10.641 1.00 0.00 C ATOM 939 SG CYS A 67 7.096 -2.109 9.586 1.00 0.00 S ATOM 940 OXT CYS A 67 7.348 -2.662 13.358 1.00 0.00 O ATOM 0 H CYS A 67 4.618 -2.678 10.136 1.00 0.00 H new ATOM 0 HA CYS A 67 5.604 -4.372 12.193 1.00 0.00 H new ATOM 0 HB2 CYS A 67 7.810 -3.818 11.124 1.00 0.00 H new ATOM 0 HB3 CYS A 67 6.602 -4.427 10.010 1.00 0.00 H new