USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 258 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 30 HIS :FLIP no HD1:sc= -0.0702 F(o=-0.6,f=-0.07) USER MOD Set 1.2: A 35 ASN :FLIP amide:sc= 0 X(o=-0.42,f=-0.07) USER MOD Set 2.1: A 31 CYS SG : rot -139:sc= -0.0258 USER MOD Set 2.2: A 34 CYS SG : rot -124:sc= -0.334 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -0.709 K(o=-1.8,f=-3.5) USER MOD Set 2.4: A 50 CYS SG : rot -80:sc= -0.749 USER MOD Set 3.1: A 18 CYS SG : rot 176:sc= 0.237 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.225 USER MOD Set 3.3: A 39 CYS SG : rot -132:sc= -0.0552 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -0.505 X(o=-0.55,f=-0.24) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -3.27! C(o=-3.3!,f=-5.1!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0.12 USER MOD Single : A 41 ASN : amide:sc= -0.176 X(o=-0.18,f=-0.047) USER MOD Single : A 45 LYS NZ :NH3+ -107:sc= 0.0722 (180deg=-0.199) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 2.482 5.187 -8.271 1.00 24.34 N ATOM 66 CA GLY A 15 3.166 6.035 -9.229 1.00 54.51 C ATOM 67 C GLY A 15 3.289 5.387 -10.593 1.00 63.44 C ATOM 68 O GLY A 15 3.427 4.168 -10.700 1.00 25.23 O ATOM 0 HA2 GLY A 15 2.627 6.977 -9.325 1.00 54.51 H new ATOM 0 HA3 GLY A 15 4.161 6.274 -8.853 1.00 54.51 H new ATOM 72 N LYS A 16 3.238 6.202 -11.641 1.00 60.24 N ATOM 73 CA LYS A 16 3.345 5.701 -13.007 1.00 12.24 C ATOM 74 C LYS A 16 4.736 5.964 -13.575 1.00 74.03 C ATOM 75 O LYS A 16 5.316 7.028 -13.357 1.00 14.10 O ATOM 76 CB LYS A 16 2.286 6.357 -13.896 1.00 62.14 C ATOM 77 CG LYS A 16 1.290 5.372 -14.483 1.00 34.04 C ATOM 78 CD LYS A 16 0.398 4.774 -13.407 1.00 63.22 C ATOM 79 CE LYS A 16 -0.927 4.300 -13.982 1.00 75.53 C ATOM 80 NZ LYS A 16 -1.179 2.862 -13.685 1.00 2.24 N ATOM 0 H LYS A 16 3.123 7.213 -11.571 1.00 60.24 H new ATOM 0 HA LYS A 16 3.178 4.624 -12.988 1.00 12.24 H new ATOM 0 HB2 LYS A 16 1.746 7.103 -13.313 1.00 62.14 H new ATOM 0 HB3 LYS A 16 2.783 6.886 -14.709 1.00 62.14 H new ATOM 0 HG2 LYS A 16 0.675 5.876 -15.229 1.00 34.04 H new ATOM 0 HG3 LYS A 16 1.826 4.574 -14.998 1.00 34.04 H new ATOM 0 HD2 LYS A 16 0.910 3.937 -12.932 1.00 63.22 H new ATOM 0 HD3 LYS A 16 0.214 5.517 -12.631 1.00 63.22 H new ATOM 0 HE2 LYS A 16 -1.737 4.903 -13.572 1.00 75.53 H new ATOM 0 HE3 LYS A 16 -0.930 4.454 -15.061 1.00 75.53 H new ATOM 0 HZ1 LYS A 16 -2.092 2.578 -14.094 1.00 2.24 H new ATOM 0 HZ2 LYS A 16 -0.420 2.284 -14.098 1.00 2.24 H new ATOM 0 HZ3 LYS A 16 -1.202 2.719 -12.655 1.00 2.24 H new ATOM 94 N HIS A 17 5.265 4.988 -14.307 1.00 1.34 N ATOM 95 CA HIS A 17 6.588 5.116 -14.909 1.00 35.34 C ATOM 96 C HIS A 17 6.490 5.695 -16.317 1.00 20.32 C ATOM 97 O HIS A 17 5.610 5.322 -17.093 1.00 60.42 O ATOM 98 CB HIS A 17 7.285 3.756 -14.951 1.00 32.40 C ATOM 99 CG HIS A 17 7.166 2.982 -13.674 1.00 62.42 C ATOM 100 ND1 HIS A 17 6.011 2.332 -13.293 1.00 25.33 N ATOM 101 CD2 HIS A 17 8.067 2.754 -12.690 1.00 61.10 C ATOM 102 CE1 HIS A 17 6.207 1.739 -12.128 1.00 54.22 C ATOM 103 NE2 HIS A 17 7.446 1.980 -11.741 1.00 23.31 N ATOM 0 H HIS A 17 4.799 4.101 -14.497 1.00 1.34 H new ATOM 0 HA HIS A 17 7.176 5.798 -14.295 1.00 35.34 H new ATOM 0 HB2 HIS A 17 6.863 3.166 -15.765 1.00 32.40 H new ATOM 0 HB3 HIS A 17 8.340 3.905 -15.179 1.00 32.40 H new ATOM 0 HD2 HIS A 17 9.085 3.114 -12.657 1.00 61.10 H new ATOM 0 HE1 HIS A 17 5.478 1.156 -11.585 1.00 54.22 H new ATOM 0 HE2 HIS A 17 7.873 1.645 -10.877 1.00 23.31 H new ATOM 111 N CYS A 18 7.399 6.609 -16.640 1.00 32.24 N ATOM 112 CA CYS A 18 7.415 7.241 -17.953 1.00 62.13 C ATOM 113 C CYS A 18 7.391 6.192 -19.062 1.00 13.33 C ATOM 114 O CYS A 18 7.914 5.090 -18.900 1.00 10.45 O ATOM 115 CB CYS A 18 8.654 8.126 -18.101 1.00 2.21 C ATOM 116 SG CYS A 18 8.568 9.300 -19.491 1.00 52.03 S ATOM 0 H CYS A 18 8.134 6.928 -16.010 1.00 32.24 H new ATOM 0 HA CYS A 18 6.522 7.859 -18.042 1.00 62.13 H new ATOM 0 HB2 CYS A 18 8.801 8.684 -17.176 1.00 2.21 H new ATOM 0 HB3 CYS A 18 9.529 7.489 -18.231 1.00 2.21 H new ATOM 0 HG CYS A 18 9.617 10.068 -19.476 1.00 52.03 H new ATOM 121 N ALA A 19 6.779 6.544 -20.188 1.00 44.31 N ATOM 122 CA ALA A 19 6.688 5.636 -21.324 1.00 65.51 C ATOM 123 C ALA A 19 7.751 5.956 -22.370 1.00 22.23 C ATOM 124 O ALA A 19 7.666 5.506 -23.513 1.00 4.41 O ATOM 125 CB ALA A 19 5.300 5.701 -21.943 1.00 10.14 C ATOM 0 H ALA A 19 6.339 7.452 -20.337 1.00 44.31 H new ATOM 0 HA ALA A 19 6.865 4.623 -20.962 1.00 65.51 H new ATOM 0 HB1 ALA A 19 5.247 5.017 -22.790 1.00 10.14 H new ATOM 0 HB2 ALA A 19 4.556 5.415 -21.199 1.00 10.14 H new ATOM 0 HB3 ALA A 19 5.101 6.717 -22.284 1.00 10.14 H new ATOM 131 N TYR A 20 8.750 6.735 -21.971 1.00 43.23 N ATOM 132 CA TYR A 20 9.828 7.118 -22.875 1.00 42.25 C ATOM 133 C TYR A 20 11.190 6.886 -22.229 1.00 23.33 C ATOM 134 O TYR A 20 12.131 6.430 -22.880 1.00 52.42 O ATOM 135 CB TYR A 20 9.687 8.587 -23.278 1.00 75.14 C ATOM 136 CG TYR A 20 10.492 8.959 -24.502 1.00 42.54 C ATOM 137 CD1 TYR A 20 11.585 9.812 -24.406 1.00 61.13 C ATOM 138 CD2 TYR A 20 10.161 8.458 -25.755 1.00 71.12 C ATOM 139 CE1 TYR A 20 12.323 10.155 -25.522 1.00 43.41 C ATOM 140 CE2 TYR A 20 10.894 8.795 -26.876 1.00 64.14 C ATOM 141 CZ TYR A 20 11.974 9.644 -26.755 1.00 3.32 C ATOM 142 OH TYR A 20 12.708 9.983 -27.868 1.00 61.05 O ATOM 0 H TYR A 20 8.836 7.114 -21.028 1.00 43.23 H new ATOM 0 HA TYR A 20 9.758 6.495 -23.766 1.00 42.25 H new ATOM 0 HB2 TYR A 20 8.635 8.804 -23.465 1.00 75.14 H new ATOM 0 HB3 TYR A 20 9.999 9.215 -22.444 1.00 75.14 H new ATOM 0 HD1 TYR A 20 11.862 10.213 -23.442 1.00 61.13 H new ATOM 0 HD2 TYR A 20 9.316 7.793 -25.854 1.00 71.12 H new ATOM 0 HE1 TYR A 20 13.169 10.820 -25.430 1.00 43.41 H new ATOM 0 HE2 TYR A 20 10.623 8.396 -27.842 1.00 64.14 H new ATOM 0 HH TYR A 20 12.332 9.538 -28.656 1.00 61.05 H new ATOM 152 N CYS A 21 11.288 7.201 -20.942 1.00 3.43 N ATOM 153 CA CYS A 21 12.534 7.028 -20.204 1.00 33.11 C ATOM 154 C CYS A 21 12.367 5.998 -19.091 1.00 23.45 C ATOM 155 O CYS A 21 13.349 5.513 -18.528 1.00 20.41 O ATOM 156 CB CYS A 21 12.992 8.363 -19.614 1.00 14.11 C ATOM 157 SG CYS A 21 12.117 8.841 -18.089 1.00 4.12 S ATOM 0 H CYS A 21 10.519 7.578 -20.388 1.00 3.43 H new ATOM 0 HA CYS A 21 13.292 6.667 -20.899 1.00 33.11 H new ATOM 0 HB2 CYS A 21 14.060 8.308 -19.405 1.00 14.11 H new ATOM 0 HB3 CYS A 21 12.853 9.145 -20.361 1.00 14.11 H new ATOM 0 HG CYS A 21 12.575 9.982 -17.666 1.00 4.12 H new ATOM 162 N ARG A 22 11.118 5.668 -18.778 1.00 41.45 N ATOM 163 CA ARG A 22 10.823 4.697 -17.732 1.00 73.13 C ATOM 164 C ARG A 22 11.324 5.188 -16.377 1.00 72.12 C ATOM 165 O ARG A 22 12.237 4.604 -15.794 1.00 40.05 O ATOM 166 CB ARG A 22 11.461 3.347 -18.065 1.00 54.04 C ATOM 167 CG ARG A 22 11.068 2.808 -19.431 1.00 52.22 C ATOM 168 CD ARG A 22 9.922 1.813 -19.329 1.00 41.52 C ATOM 169 NE ARG A 22 10.344 0.456 -19.664 1.00 42.12 N ATOM 170 CZ ARG A 22 9.663 -0.631 -19.320 1.00 23.30 C ATOM 171 NH1 ARG A 22 8.534 -0.521 -18.635 1.00 14.12 N ATOM 172 NH2 ARG A 22 10.112 -1.832 -19.662 1.00 20.43 N ATOM 0 H ARG A 22 10.294 6.059 -19.234 1.00 41.45 H new ATOM 0 HA ARG A 22 9.741 4.576 -17.678 1.00 73.13 H new ATOM 0 HB2 ARG A 22 12.546 3.447 -18.021 1.00 54.04 H new ATOM 0 HB3 ARG A 22 11.177 2.622 -17.302 1.00 54.04 H new ATOM 0 HG2 ARG A 22 10.777 3.634 -20.079 1.00 52.22 H new ATOM 0 HG3 ARG A 22 11.929 2.327 -19.895 1.00 52.22 H new ATOM 0 HD2 ARG A 22 9.518 1.828 -18.317 1.00 41.52 H new ATOM 0 HD3 ARG A 22 9.117 2.118 -19.998 1.00 41.52 H new ATOM 0 HE ARG A 22 11.209 0.336 -20.191 1.00 42.12 H new ATOM 0 HH11 ARG A 22 8.186 0.400 -18.370 1.00 14.12 H new ATOM 0 HH12 ARG A 22 8.013 -1.358 -18.372 1.00 14.12 H new ATOM 0 HH21 ARG A 22 10.981 -1.921 -20.189 1.00 20.43 H new ATOM 0 HH22 ARG A 22 9.589 -2.667 -19.397 1.00 20.43 H new ATOM 186 N GLN A 23 10.720 6.264 -15.883 1.00 60.02 N ATOM 187 CA GLN A 23 11.106 6.834 -14.598 1.00 24.42 C ATOM 188 C GLN A 23 9.937 6.811 -13.619 1.00 0.11 C ATOM 189 O GLN A 23 8.901 7.433 -13.859 1.00 31.44 O ATOM 190 CB GLN A 23 11.606 8.268 -14.781 1.00 60.30 C ATOM 191 CG GLN A 23 11.811 9.013 -13.472 1.00 34.42 C ATOM 192 CD GLN A 23 12.638 10.271 -13.640 1.00 4.52 C ATOM 193 OE1 GLN A 23 12.115 11.385 -13.582 1.00 61.42 O ATOM 194 NE2 GLN A 23 13.939 10.102 -13.849 1.00 33.21 N ATOM 0 H GLN A 23 9.962 6.758 -16.353 1.00 60.02 H new ATOM 0 HA GLN A 23 11.912 6.226 -14.187 1.00 24.42 H new ATOM 0 HB2 GLN A 23 12.548 8.248 -15.329 1.00 60.30 H new ATOM 0 HB3 GLN A 23 10.892 8.817 -15.394 1.00 60.30 H new ATOM 0 HG2 GLN A 23 10.840 9.275 -13.051 1.00 34.42 H new ATOM 0 HG3 GLN A 23 12.301 8.353 -12.756 1.00 34.42 H new ATOM 0 HE21 GLN A 23 14.331 9.161 -13.890 1.00 33.21 H new ATOM 0 HE22 GLN A 23 14.546 10.913 -13.969 1.00 33.21 H new ATOM 203 N LEU A 24 10.109 6.091 -12.516 1.00 3.21 N ATOM 204 CA LEU A 24 9.068 5.987 -11.500 1.00 13.23 C ATOM 205 C LEU A 24 8.806 7.341 -10.847 1.00 65.11 C ATOM 206 O LEU A 24 9.622 7.833 -10.067 1.00 32.44 O ATOM 207 CB LEU A 24 9.467 4.964 -10.435 1.00 74.43 C ATOM 208 CG LEU A 24 8.541 4.861 -9.223 1.00 34.42 C ATOM 209 CD1 LEU A 24 7.149 4.419 -9.650 1.00 24.04 C ATOM 210 CD2 LEU A 24 9.115 3.898 -8.193 1.00 41.52 C ATOM 0 H LEU A 24 10.960 5.570 -12.303 1.00 3.21 H new ATOM 0 HA LEU A 24 8.151 5.656 -11.988 1.00 13.23 H new ATOM 0 HB2 LEU A 24 9.526 3.983 -10.906 1.00 74.43 H new ATOM 0 HB3 LEU A 24 10.469 5.209 -10.082 1.00 74.43 H new ATOM 0 HG LEU A 24 8.463 5.847 -8.766 1.00 34.42 H new ATOM 0 HD11 LEU A 24 6.504 4.351 -8.774 1.00 24.04 H new ATOM 0 HD12 LEU A 24 6.735 5.145 -10.350 1.00 24.04 H new ATOM 0 HD13 LEU A 24 7.209 3.443 -10.133 1.00 24.04 H new ATOM 0 HD21 LEU A 24 8.443 3.837 -7.337 1.00 41.52 H new ATOM 0 HD22 LEU A 24 9.224 2.910 -8.640 1.00 41.52 H new ATOM 0 HD23 LEU A 24 10.090 4.257 -7.863 1.00 41.52 H new ATOM 222 N ASP A 25 7.664 7.937 -11.170 1.00 62.04 N ATOM 223 CA ASP A 25 7.293 9.233 -10.613 1.00 64.42 C ATOM 224 C ASP A 25 6.020 9.122 -9.780 1.00 61.35 C ATOM 225 O ASP A 25 5.216 8.210 -9.975 1.00 22.31 O ATOM 226 CB ASP A 25 7.098 10.256 -11.733 1.00 11.12 C ATOM 227 CG ASP A 25 7.998 11.466 -11.575 1.00 63.44 C ATOM 228 OD1 ASP A 25 7.468 12.577 -11.371 1.00 53.24 O ATOM 229 OD2 ASP A 25 9.234 11.301 -11.657 1.00 32.40 O ATOM 0 H ASP A 25 6.979 7.544 -11.815 1.00 62.04 H new ATOM 0 HA ASP A 25 8.102 9.567 -9.964 1.00 64.42 H new ATOM 0 HB2 ASP A 25 7.298 9.781 -12.694 1.00 11.12 H new ATOM 0 HB3 ASP A 25 6.057 10.580 -11.748 1.00 11.12 H new ATOM 234 N PHE A 26 5.843 10.055 -8.852 1.00 5.54 N ATOM 235 CA PHE A 26 4.669 10.062 -7.987 1.00 71.43 C ATOM 236 C PHE A 26 3.503 10.782 -8.659 1.00 23.22 C ATOM 237 O PHE A 26 2.352 10.357 -8.552 1.00 51.34 O ATOM 238 CB PHE A 26 4.996 10.732 -6.651 1.00 50.04 C ATOM 239 CG PHE A 26 6.268 10.235 -6.027 1.00 4.11 C ATOM 240 CD1 PHE A 26 7.492 10.772 -6.394 1.00 53.30 C ATOM 241 CD2 PHE A 26 6.241 9.230 -5.073 1.00 42.42 C ATOM 242 CE1 PHE A 26 8.665 10.318 -5.821 1.00 75.50 C ATOM 243 CE2 PHE A 26 7.411 8.772 -4.496 1.00 74.05 C ATOM 244 CZ PHE A 26 8.624 9.315 -4.872 1.00 12.32 C ATOM 0 H PHE A 26 6.498 10.817 -8.679 1.00 5.54 H new ATOM 0 HA PHE A 26 4.378 9.028 -7.804 1.00 71.43 H new ATOM 0 HB2 PHE A 26 5.072 11.809 -6.803 1.00 50.04 H new ATOM 0 HB3 PHE A 26 4.171 10.565 -5.958 1.00 50.04 H new ATOM 0 HD1 PHE A 26 7.530 11.555 -7.137 1.00 53.30 H new ATOM 0 HD2 PHE A 26 5.296 8.800 -4.777 1.00 42.42 H new ATOM 0 HE1 PHE A 26 9.612 10.747 -6.115 1.00 75.50 H new ATOM 0 HE2 PHE A 26 7.376 7.990 -3.752 1.00 74.05 H new ATOM 0 HZ PHE A 26 9.539 8.956 -4.425 1.00 12.32 H new ATOM 254 N LEU A 27 3.810 11.874 -9.350 1.00 10.12 N ATOM 255 CA LEU A 27 2.789 12.655 -10.039 1.00 53.31 C ATOM 256 C LEU A 27 2.924 12.514 -11.552 1.00 1.32 C ATOM 257 O LEU A 27 3.526 13.350 -12.226 1.00 64.14 O ATOM 258 CB LEU A 27 2.891 14.129 -9.641 1.00 71.25 C ATOM 259 CG LEU A 27 1.798 14.650 -8.708 1.00 34.51 C ATOM 260 CD1 LEU A 27 2.241 15.939 -8.034 1.00 33.44 C ATOM 261 CD2 LEU A 27 0.500 14.865 -9.474 1.00 23.33 C ATOM 0 H LEU A 27 4.758 12.239 -9.448 1.00 10.12 H new ATOM 0 HA LEU A 27 1.812 12.272 -9.743 1.00 53.31 H new ATOM 0 HB2 LEU A 27 3.857 14.289 -9.161 1.00 71.25 H new ATOM 0 HB3 LEU A 27 2.883 14.731 -10.549 1.00 71.25 H new ATOM 0 HG LEU A 27 1.621 13.902 -7.935 1.00 34.51 H new ATOM 0 HD11 LEU A 27 1.450 16.295 -7.374 1.00 33.44 H new ATOM 0 HD12 LEU A 27 3.144 15.754 -7.452 1.00 33.44 H new ATOM 0 HD13 LEU A 27 2.447 16.694 -8.793 1.00 33.44 H new ATOM 0 HD21 LEU A 27 -0.267 15.236 -8.794 1.00 23.33 H new ATOM 0 HD22 LEU A 27 0.663 15.593 -10.269 1.00 23.33 H new ATOM 0 HD23 LEU A 27 0.173 13.920 -9.909 1.00 23.33 H new ATOM 273 N PRO A 28 2.349 11.433 -12.100 1.00 2.35 N ATOM 274 CA PRO A 28 2.390 11.159 -13.539 1.00 33.21 C ATOM 275 C PRO A 28 1.539 12.138 -14.340 1.00 13.30 C ATOM 276 O PRO A 28 0.372 12.367 -14.021 1.00 73.03 O ATOM 277 CB PRO A 28 1.819 9.743 -13.646 1.00 71.42 C ATOM 278 CG PRO A 28 0.957 9.589 -12.441 1.00 12.41 C ATOM 279 CD PRO A 28 1.615 10.396 -11.356 1.00 30.12 C ATOM 0 HA PRO A 28 3.397 11.260 -13.945 1.00 33.21 H new ATOM 0 HB2 PRO A 28 1.243 9.617 -14.563 1.00 71.42 H new ATOM 0 HB3 PRO A 28 2.613 8.996 -13.663 1.00 71.42 H new ATOM 0 HG2 PRO A 28 -0.054 9.948 -12.636 1.00 12.41 H new ATOM 0 HG3 PRO A 28 0.873 8.541 -12.152 1.00 12.41 H new ATOM 0 HD2 PRO A 28 0.881 10.831 -10.678 1.00 30.12 H new ATOM 0 HD3 PRO A 28 2.285 9.785 -10.751 1.00 30.12 H new ATOM 287 N PHE A 29 2.130 12.714 -15.382 1.00 11.04 N ATOM 288 CA PHE A 29 1.426 13.670 -16.228 1.00 74.24 C ATOM 289 C PHE A 29 0.680 12.955 -17.352 1.00 3.02 C ATOM 290 O PHE A 29 1.294 12.383 -18.253 1.00 72.14 O ATOM 291 CB PHE A 29 2.409 14.683 -16.818 1.00 22.04 C ATOM 292 CG PHE A 29 2.729 15.819 -15.888 1.00 33.41 C ATOM 293 CD1 PHE A 29 2.048 17.022 -15.983 1.00 32.41 C ATOM 294 CD2 PHE A 29 3.710 15.683 -14.919 1.00 35.03 C ATOM 295 CE1 PHE A 29 2.341 18.068 -15.129 1.00 54.32 C ATOM 296 CE2 PHE A 29 4.006 16.726 -14.062 1.00 3.22 C ATOM 297 CZ PHE A 29 3.320 17.920 -14.167 1.00 1.13 C ATOM 0 H PHE A 29 3.095 12.535 -15.660 1.00 11.04 H new ATOM 0 HA PHE A 29 0.699 14.197 -15.610 1.00 74.24 H new ATOM 0 HB2 PHE A 29 3.333 14.169 -17.082 1.00 22.04 H new ATOM 0 HB3 PHE A 29 1.993 15.086 -17.741 1.00 22.04 H new ATOM 0 HD1 PHE A 29 1.280 17.143 -16.733 1.00 32.41 H new ATOM 0 HD2 PHE A 29 4.249 14.751 -14.832 1.00 35.03 H new ATOM 0 HE1 PHE A 29 1.804 19.001 -15.214 1.00 54.32 H new ATOM 0 HE2 PHE A 29 4.773 16.607 -13.311 1.00 3.22 H new ATOM 0 HZ PHE A 29 3.549 18.736 -13.498 1.00 1.13 H new ATOM 307 N HIS A 30 -0.647 12.992 -17.290 1.00 70.23 N ATOM 308 CA HIS A 30 -1.477 12.348 -18.302 1.00 73.10 C ATOM 309 C HIS A 30 -1.667 13.260 -19.510 1.00 51.12 C ATOM 310 O HIS A 30 -2.109 14.402 -19.376 1.00 60.40 O ATOM 311 CB HIS A 30 -2.837 11.973 -17.713 1.00 35.03 C ATOM 312 CG HIS A 30 -3.765 11.338 -18.703 1.00 24.33 C ATOM 313 ND1 HIS A 30 -4.466 11.873 -19.729 1.00 60.42 N flip ATOM 314 CD2 HIS A 30 -4.059 9.991 -18.701 1.00 0.40 C flip ATOM 315 CE1 HIS A 30 -5.163 10.851 -20.323 1.00 21.23 C flip ATOM 316 NE2 HIS A 30 -4.900 9.725 -19.685 1.00 71.45 N flip ATOM 0 H HIS A 30 -1.170 13.461 -16.550 1.00 70.23 H new ATOM 0 HA HIS A 30 -0.969 11.441 -18.630 1.00 73.10 H new ATOM 0 HB2 HIS A 30 -2.686 11.288 -16.878 1.00 35.03 H new ATOM 0 HB3 HIS A 30 -3.308 12.869 -17.309 1.00 35.03 H new ATOM 0 HD2 HIS A 30 -3.664 9.267 -18.004 1.00 0.40 H new ATOM 0 HE1 HIS A 30 -5.820 10.951 -21.174 1.00 21.23 H new ATOM 0 HE2 HIS A 30 -5.281 8.807 -19.913 1.00 71.45 H new ATOM 324 N CYS A 31 -1.330 12.750 -20.690 1.00 24.33 N ATOM 325 CA CYS A 31 -1.461 13.518 -21.922 1.00 33.32 C ATOM 326 C CYS A 31 -2.870 13.390 -22.494 1.00 40.24 C ATOM 327 O CYS A 31 -3.405 12.288 -22.614 1.00 52.11 O ATOM 328 CB CYS A 31 -0.435 13.046 -22.954 1.00 2.04 C ATOM 329 SG CYS A 31 0.025 14.314 -24.178 1.00 62.01 S ATOM 0 H CYS A 31 -0.964 11.807 -20.819 1.00 24.33 H new ATOM 0 HA CYS A 31 -1.275 14.567 -21.689 1.00 33.32 H new ATOM 0 HB2 CYS A 31 0.464 12.716 -22.433 1.00 2.04 H new ATOM 0 HB3 CYS A 31 -0.836 12.178 -23.478 1.00 2.04 H new ATOM 0 HG CYS A 31 0.116 13.769 -25.355 1.00 62.01 H new ATOM 334 N SER A 32 -3.465 14.526 -22.847 1.00 25.51 N ATOM 335 CA SER A 32 -4.812 14.542 -23.404 1.00 31.22 C ATOM 336 C SER A 32 -4.771 14.474 -24.927 1.00 72.24 C ATOM 337 O SER A 32 -5.747 14.805 -25.602 1.00 3.05 O ATOM 338 CB SER A 32 -5.556 15.802 -22.958 1.00 43.40 C ATOM 339 OG SER A 32 -6.439 15.521 -21.886 1.00 40.21 O ATOM 0 H SER A 32 -3.035 15.446 -22.757 1.00 25.51 H new ATOM 0 HA SER A 32 -5.342 13.665 -23.033 1.00 31.22 H new ATOM 0 HB2 SER A 32 -4.838 16.563 -22.652 1.00 43.40 H new ATOM 0 HB3 SER A 32 -6.117 16.213 -23.797 1.00 43.40 H new ATOM 0 HG SER A 32 -6.901 16.343 -21.619 1.00 40.21 H new ATOM 345 N PHE A 33 -3.635 14.042 -25.464 1.00 23.23 N ATOM 346 CA PHE A 33 -3.464 13.931 -26.908 1.00 34.33 C ATOM 347 C PHE A 33 -3.243 12.478 -27.319 1.00 52.01 C ATOM 348 O PHE A 33 -3.867 11.985 -28.260 1.00 4.23 O ATOM 349 CB PHE A 33 -2.286 14.789 -27.371 1.00 64.02 C ATOM 350 CG PHE A 33 -2.692 16.147 -27.868 1.00 4.11 C ATOM 351 CD1 PHE A 33 -3.777 16.806 -27.313 1.00 42.34 C ATOM 352 CD2 PHE A 33 -1.988 16.764 -28.890 1.00 13.21 C ATOM 353 CE1 PHE A 33 -4.153 18.056 -27.768 1.00 1.31 C ATOM 354 CE2 PHE A 33 -2.359 18.014 -29.348 1.00 55.12 C ATOM 355 CZ PHE A 33 -3.444 18.660 -28.787 1.00 42.45 C ATOM 0 H PHE A 33 -2.818 13.763 -24.920 1.00 23.23 H new ATOM 0 HA PHE A 33 -4.375 14.291 -27.386 1.00 34.33 H new ATOM 0 HB2 PHE A 33 -1.586 14.908 -26.544 1.00 64.02 H new ATOM 0 HB3 PHE A 33 -1.755 14.264 -28.165 1.00 64.02 H new ATOM 0 HD1 PHE A 33 -4.335 16.338 -26.516 1.00 42.34 H new ATOM 0 HD2 PHE A 33 -1.140 16.263 -29.333 1.00 13.21 H new ATOM 0 HE1 PHE A 33 -5.000 18.560 -27.327 1.00 1.31 H new ATOM 0 HE2 PHE A 33 -1.801 18.486 -30.144 1.00 55.12 H new ATOM 0 HZ PHE A 33 -3.737 19.636 -29.145 1.00 42.45 H new ATOM 365 N CYS A 34 -2.351 11.797 -26.608 1.00 4.51 N ATOM 366 CA CYS A 34 -2.045 10.402 -26.898 1.00 24.12 C ATOM 367 C CYS A 34 -2.618 9.484 -25.821 1.00 43.44 C ATOM 368 O CYS A 34 -2.747 8.278 -26.024 1.00 50.03 O ATOM 369 CB CYS A 34 -0.532 10.201 -27.002 1.00 65.31 C ATOM 370 SG CYS A 34 0.379 10.599 -25.475 1.00 75.01 S ATOM 0 H CYS A 34 -1.827 12.189 -25.826 1.00 4.51 H new ATOM 0 HA CYS A 34 -2.506 10.146 -27.852 1.00 24.12 H new ATOM 0 HB2 CYS A 34 -0.332 9.164 -27.272 1.00 65.31 H new ATOM 0 HB3 CYS A 34 -0.149 10.821 -27.813 1.00 65.31 H new ATOM 0 HG CYS A 34 1.297 11.482 -25.735 1.00 75.01 H new ATOM 375 N ASN A 35 -2.960 10.066 -24.676 1.00 45.34 N ATOM 376 CA ASN A 35 -3.519 9.302 -23.568 1.00 24.45 C ATOM 377 C ASN A 35 -2.475 8.359 -22.976 1.00 2.44 C ATOM 378 O ASN A 35 -2.657 7.142 -22.968 1.00 1.51 O ATOM 379 CB ASN A 35 -4.737 8.502 -24.035 1.00 2.42 C ATOM 380 CG ASN A 35 -5.758 8.307 -22.931 1.00 52.01 C ATOM 381 OD1 ASN A 35 -6.617 9.301 -22.737 1.00 5.51 O flip ATOM 382 ND2 ASN A 35 -5.775 7.274 -22.261 1.00 52.04 N flip ATOM 0 H ASN A 35 -2.860 11.064 -24.492 1.00 45.34 H new ATOM 0 HA ASN A 35 -3.829 10.005 -22.795 1.00 24.45 H new ATOM 0 HB2 ASN A 35 -5.206 9.016 -24.874 1.00 2.42 H new ATOM 0 HB3 ASN A 35 -4.411 7.528 -24.400 1.00 2.42 H new ATOM 0 HD21 ASN A 35 -5.096 6.536 -22.445 1.00 52.04 H new ATOM 0 HD22 ASN A 35 -6.468 7.157 -21.522 1.00 52.04 H new ATOM 389 N GLU A 36 -1.382 8.932 -22.480 1.00 61.34 N ATOM 390 CA GLU A 36 -0.309 8.142 -21.887 1.00 13.34 C ATOM 391 C GLU A 36 0.311 8.873 -20.700 1.00 3.44 C ATOM 392 O GLU A 36 0.165 10.088 -20.559 1.00 71.33 O ATOM 393 CB GLU A 36 0.767 7.836 -22.930 1.00 51.45 C ATOM 394 CG GLU A 36 0.364 6.757 -23.921 1.00 64.02 C ATOM 395 CD GLU A 36 1.445 5.711 -24.116 1.00 3.50 C ATOM 396 OE1 GLU A 36 1.628 4.870 -23.212 1.00 13.25 O ATOM 397 OE2 GLU A 36 2.109 5.735 -25.174 1.00 12.01 O ATOM 0 H GLU A 36 -1.217 9.939 -22.477 1.00 61.34 H new ATOM 0 HA GLU A 36 -0.737 7.204 -21.532 1.00 13.34 H new ATOM 0 HB2 GLU A 36 1.002 8.750 -23.476 1.00 51.45 H new ATOM 0 HB3 GLU A 36 1.679 7.526 -22.419 1.00 51.45 H new ATOM 0 HG2 GLU A 36 -0.548 6.271 -23.573 1.00 64.02 H new ATOM 0 HG3 GLU A 36 0.133 7.219 -24.881 1.00 64.02 H new ATOM 404 N ASP A 37 1.004 8.125 -19.848 1.00 13.11 N ATOM 405 CA ASP A 37 1.647 8.701 -18.673 1.00 24.22 C ATOM 406 C ASP A 37 3.126 8.967 -18.939 1.00 31.24 C ATOM 407 O ASP A 37 3.799 8.180 -19.604 1.00 61.42 O ATOM 408 CB ASP A 37 1.492 7.767 -17.471 1.00 44.23 C ATOM 409 CG ASP A 37 1.878 6.337 -17.795 1.00 40.45 C ATOM 410 OD1 ASP A 37 1.023 5.599 -18.327 1.00 62.22 O ATOM 411 OD2 ASP A 37 3.034 5.957 -17.517 1.00 25.44 O ATOM 0 H ASP A 37 1.135 7.118 -19.949 1.00 13.11 H new ATOM 0 HA ASP A 37 1.160 9.650 -18.451 1.00 24.22 H new ATOM 0 HB2 ASP A 37 2.111 8.130 -16.650 1.00 44.23 H new ATOM 0 HB3 ASP A 37 0.458 7.792 -17.126 1.00 44.23 H new ATOM 416 N PHE A 38 3.625 10.082 -18.415 1.00 33.41 N ATOM 417 CA PHE A 38 5.023 10.453 -18.597 1.00 61.13 C ATOM 418 C PHE A 38 5.522 11.287 -17.421 1.00 23.41 C ATOM 419 O PHE A 38 4.837 12.197 -16.955 1.00 54.20 O ATOM 420 CB PHE A 38 5.200 11.233 -19.901 1.00 53.34 C ATOM 421 CG PHE A 38 4.704 10.496 -21.113 1.00 5.31 C ATOM 422 CD1 PHE A 38 5.439 9.454 -21.655 1.00 4.33 C ATOM 423 CD2 PHE A 38 3.504 10.846 -21.710 1.00 41.11 C ATOM 424 CE1 PHE A 38 4.986 8.774 -22.769 1.00 64.32 C ATOM 425 CE2 PHE A 38 3.046 10.169 -22.824 1.00 72.14 C ATOM 426 CZ PHE A 38 3.788 9.132 -23.355 1.00 44.44 C ATOM 0 H PHE A 38 3.082 10.744 -17.861 1.00 33.41 H new ATOM 0 HA PHE A 38 5.612 9.537 -18.646 1.00 61.13 H new ATOM 0 HB2 PHE A 38 4.671 12.183 -19.822 1.00 53.34 H new ATOM 0 HB3 PHE A 38 6.256 11.467 -20.035 1.00 53.34 H new ATOM 0 HD1 PHE A 38 6.377 9.170 -21.201 1.00 4.33 H new ATOM 0 HD2 PHE A 38 2.920 11.657 -21.300 1.00 41.11 H new ATOM 0 HE1 PHE A 38 5.568 7.963 -23.181 1.00 64.32 H new ATOM 0 HE2 PHE A 38 2.108 10.451 -23.279 1.00 72.14 H new ATOM 0 HZ PHE A 38 3.432 8.602 -24.226 1.00 44.44 H new ATOM 436 N CYS A 39 6.721 10.968 -16.944 1.00 43.35 N ATOM 437 CA CYS A 39 7.314 11.686 -15.822 1.00 72.41 C ATOM 438 C CYS A 39 7.267 13.193 -16.054 1.00 40.13 C ATOM 439 O CYS A 39 7.149 13.653 -17.190 1.00 0.42 O ATOM 440 CB CYS A 39 8.761 11.236 -15.609 1.00 74.01 C ATOM 441 SG CYS A 39 9.939 11.925 -16.815 1.00 53.35 S ATOM 0 H CYS A 39 7.301 10.217 -17.317 1.00 43.35 H new ATOM 0 HA CYS A 39 6.734 11.456 -14.928 1.00 72.41 H new ATOM 0 HB2 CYS A 39 9.075 11.523 -14.606 1.00 74.01 H new ATOM 0 HB3 CYS A 39 8.803 10.148 -15.657 1.00 74.01 H new ATOM 0 HG CYS A 39 10.692 10.972 -17.279 1.00 53.35 H new ATOM 446 N SER A 40 7.361 13.956 -14.970 1.00 53.41 N ATOM 447 CA SER A 40 7.326 15.412 -15.055 1.00 34.35 C ATOM 448 C SER A 40 8.376 15.924 -16.035 1.00 51.52 C ATOM 449 O SER A 40 8.159 16.914 -16.732 1.00 52.45 O ATOM 450 CB SER A 40 7.556 16.029 -13.674 1.00 11.50 C ATOM 451 OG SER A 40 7.467 15.049 -12.655 1.00 70.41 O ATOM 0 H SER A 40 7.462 13.591 -14.023 1.00 53.41 H new ATOM 0 HA SER A 40 6.342 15.707 -15.418 1.00 34.35 H new ATOM 0 HB2 SER A 40 8.538 16.502 -13.643 1.00 11.50 H new ATOM 0 HB3 SER A 40 6.819 16.812 -13.495 1.00 11.50 H new ATOM 0 HG SER A 40 7.620 15.469 -11.783 1.00 70.41 H new ATOM 457 N ASN A 41 9.516 15.242 -16.082 1.00 54.22 N ATOM 458 CA ASN A 41 10.601 15.628 -16.977 1.00 0.15 C ATOM 459 C ASN A 41 10.167 15.522 -18.435 1.00 44.44 C ATOM 460 O ASN A 41 10.688 16.226 -19.302 1.00 12.34 O ATOM 461 CB ASN A 41 11.828 14.748 -16.732 1.00 62.44 C ATOM 462 CG ASN A 41 13.109 15.554 -16.636 1.00 13.33 C ATOM 463 OD1 ASN A 41 14.081 15.283 -17.340 1.00 24.53 O ATOM 464 ND2 ASN A 41 13.114 16.553 -15.760 1.00 70.13 N ATOM 0 H ASN A 41 9.712 14.420 -15.511 1.00 54.22 H new ATOM 0 HA ASN A 41 10.859 16.666 -16.769 1.00 0.15 H new ATOM 0 HB2 ASN A 41 11.688 14.183 -15.811 1.00 62.44 H new ATOM 0 HB3 ASN A 41 11.918 14.022 -17.540 1.00 62.44 H new ATOM 0 HD21 ASN A 41 13.947 17.131 -15.651 1.00 70.13 H new ATOM 0 HD22 ASN A 41 12.285 16.742 -15.197 1.00 70.13 H new ATOM 471 N HIS A 42 9.211 14.638 -18.700 1.00 54.42 N ATOM 472 CA HIS A 42 8.706 14.441 -20.054 1.00 55.03 C ATOM 473 C HIS A 42 7.211 14.737 -20.125 1.00 15.01 C ATOM 474 O HIS A 42 6.518 14.273 -21.031 1.00 43.21 O ATOM 475 CB HIS A 42 8.976 13.010 -20.519 1.00 25.22 C ATOM 476 CG HIS A 42 10.424 12.729 -20.780 1.00 22.33 C ATOM 477 ND1 HIS A 42 11.134 11.754 -20.111 1.00 20.20 N ATOM 478 CD2 HIS A 42 11.295 13.300 -21.644 1.00 3.11 C ATOM 479 CE1 HIS A 42 12.379 11.739 -20.551 1.00 64.14 C ATOM 480 NE2 HIS A 42 12.503 12.667 -21.482 1.00 43.54 N ATOM 0 H HIS A 42 8.770 14.047 -17.995 1.00 54.42 H new ATOM 0 HA HIS A 42 9.228 15.134 -20.714 1.00 55.03 H new ATOM 0 HB2 HIS A 42 8.610 12.316 -19.763 1.00 25.22 H new ATOM 0 HB3 HIS A 42 8.407 12.819 -21.429 1.00 25.22 H new ATOM 0 HD2 HIS A 42 11.080 14.104 -22.333 1.00 3.11 H new ATOM 0 HE1 HIS A 42 13.163 11.080 -20.208 1.00 64.14 H new ATOM 0 HE2 HIS A 42 13.357 12.879 -21.997 1.00 43.54 H new ATOM 488 N ARG A 43 6.719 15.511 -19.163 1.00 4.13 N ATOM 489 CA ARG A 43 5.306 15.867 -19.115 1.00 23.11 C ATOM 490 C ARG A 43 4.881 16.579 -20.396 1.00 63.40 C ATOM 491 O ARG A 43 3.789 16.345 -20.916 1.00 64.40 O ATOM 492 CB ARG A 43 5.024 16.760 -17.905 1.00 71.42 C ATOM 493 CG ARG A 43 5.786 18.074 -17.927 1.00 42.43 C ATOM 494 CD ARG A 43 5.875 18.690 -16.540 1.00 13.52 C ATOM 495 NE ARG A 43 6.860 19.766 -16.480 1.00 45.35 N ATOM 496 CZ ARG A 43 6.883 20.691 -15.527 1.00 53.00 C ATOM 497 NH1 ARG A 43 5.978 20.671 -14.558 1.00 71.31 N ATOM 498 NH2 ARG A 43 7.812 21.638 -15.541 1.00 53.34 N ATOM 0 H ARG A 43 7.279 15.904 -18.406 1.00 4.13 H new ATOM 0 HA ARG A 43 4.728 14.947 -19.022 1.00 23.11 H new ATOM 0 HB2 ARG A 43 3.955 16.970 -17.861 1.00 71.42 H new ATOM 0 HB3 ARG A 43 5.280 16.217 -16.996 1.00 71.42 H new ATOM 0 HG2 ARG A 43 6.790 17.907 -18.317 1.00 42.43 H new ATOM 0 HG3 ARG A 43 5.292 18.771 -18.605 1.00 42.43 H new ATOM 0 HD2 ARG A 43 4.898 19.077 -16.252 1.00 13.52 H new ATOM 0 HD3 ARG A 43 6.138 17.918 -15.817 1.00 13.52 H new ATOM 0 HE ARG A 43 7.570 19.810 -17.211 1.00 45.35 H new ATOM 0 HH11 ARG A 43 5.262 19.944 -14.543 1.00 71.31 H new ATOM 0 HH12 ARG A 43 5.998 21.382 -13.827 1.00 71.31 H new ATOM 0 HH21 ARG A 43 8.510 21.657 -16.284 1.00 53.34 H new ATOM 0 HH22 ARG A 43 7.828 22.348 -14.808 1.00 53.34 H new ATOM 512 N LEU A 44 5.750 17.448 -20.900 1.00 1.24 N ATOM 513 CA LEU A 44 5.465 18.195 -22.120 1.00 2.01 C ATOM 514 C LEU A 44 5.062 17.255 -23.252 1.00 1.42 C ATOM 515 O LEU A 44 5.216 16.038 -23.148 1.00 12.23 O ATOM 516 CB LEU A 44 6.686 19.017 -22.535 1.00 5.31 C ATOM 517 CG LEU A 44 7.347 19.842 -21.430 1.00 41.40 C ATOM 518 CD1 LEU A 44 8.532 20.620 -21.981 1.00 24.03 C ATOM 519 CD2 LEU A 44 6.338 20.786 -20.793 1.00 35.12 C ATOM 0 H LEU A 44 6.658 17.653 -20.483 1.00 1.24 H new ATOM 0 HA LEU A 44 4.633 18.869 -21.918 1.00 2.01 H new ATOM 0 HB2 LEU A 44 7.432 18.339 -22.950 1.00 5.31 H new ATOM 0 HB3 LEU A 44 6.389 19.693 -23.337 1.00 5.31 H new ATOM 0 HG LEU A 44 7.711 19.159 -20.662 1.00 41.40 H new ATOM 0 HD11 LEU A 44 8.990 21.201 -21.180 1.00 24.03 H new ATOM 0 HD12 LEU A 44 9.265 19.925 -22.390 1.00 24.03 H new ATOM 0 HD13 LEU A 44 8.191 21.292 -22.768 1.00 24.03 H new ATOM 0 HD21 LEU A 44 6.826 21.365 -20.009 1.00 35.12 H new ATOM 0 HD22 LEU A 44 5.943 21.462 -21.551 1.00 35.12 H new ATOM 0 HD23 LEU A 44 5.521 20.208 -20.362 1.00 35.12 H new ATOM 531 N LYS A 45 4.547 17.828 -24.334 1.00 40.43 N ATOM 532 CA LYS A 45 4.125 17.044 -25.488 1.00 74.34 C ATOM 533 C LYS A 45 5.330 16.558 -26.287 1.00 42.51 C ATOM 534 O LYS A 45 5.556 15.356 -26.417 1.00 23.15 O ATOM 535 CB LYS A 45 3.205 17.874 -26.387 1.00 1.14 C ATOM 536 CG LYS A 45 1.767 17.385 -26.403 1.00 1.11 C ATOM 537 CD LYS A 45 1.258 17.196 -27.822 1.00 45.02 C ATOM 538 CE LYS A 45 0.952 18.529 -28.487 1.00 1.53 C ATOM 539 NZ LYS A 45 -0.061 19.309 -27.724 1.00 14.51 N ATOM 0 H LYS A 45 4.412 18.834 -24.436 1.00 40.43 H new ATOM 0 HA LYS A 45 3.578 16.174 -25.123 1.00 74.34 H new ATOM 0 HB2 LYS A 45 3.223 18.911 -26.053 1.00 1.14 H new ATOM 0 HB3 LYS A 45 3.596 17.860 -27.404 1.00 1.14 H new ATOM 0 HG2 LYS A 45 1.697 16.442 -25.862 1.00 1.11 H new ATOM 0 HG3 LYS A 45 1.133 18.101 -25.880 1.00 1.11 H new ATOM 0 HD2 LYS A 45 2.003 16.658 -28.408 1.00 45.02 H new ATOM 0 HD3 LYS A 45 0.359 16.580 -27.808 1.00 45.02 H new ATOM 0 HE2 LYS A 45 1.869 19.111 -28.573 1.00 1.53 H new ATOM 0 HE3 LYS A 45 0.589 18.355 -29.500 1.00 1.53 H new ATOM 0 HZ1 LYS A 45 -0.966 19.297 -28.236 1.00 14.51 H new ATOM 0 HZ2 LYS A 45 -0.189 18.885 -26.783 1.00 14.51 H new ATOM 0 HZ3 LYS A 45 0.264 20.291 -27.619 1.00 14.51 H new ATOM 553 N GLU A 46 6.101 17.502 -26.819 1.00 52.10 N ATOM 554 CA GLU A 46 7.283 17.169 -27.604 1.00 65.12 C ATOM 555 C GLU A 46 8.222 16.260 -26.815 1.00 51.14 C ATOM 556 O GLU A 46 8.979 15.480 -27.393 1.00 43.34 O ATOM 557 CB GLU A 46 8.021 18.443 -28.022 1.00 61.30 C ATOM 558 CG GLU A 46 8.146 18.608 -29.527 1.00 72.13 C ATOM 559 CD GLU A 46 9.550 18.983 -29.959 1.00 23.33 C ATOM 560 OE1 GLU A 46 9.686 19.852 -30.846 1.00 33.34 O ATOM 561 OE2 GLU A 46 10.513 18.408 -29.410 1.00 64.44 O ATOM 0 H GLU A 46 5.928 18.502 -26.720 1.00 52.10 H new ATOM 0 HA GLU A 46 6.956 16.637 -28.498 1.00 65.12 H new ATOM 0 HB2 GLU A 46 7.498 19.307 -27.613 1.00 61.30 H new ATOM 0 HB3 GLU A 46 9.018 18.436 -27.582 1.00 61.30 H new ATOM 0 HG2 GLU A 46 7.856 17.678 -30.016 1.00 72.13 H new ATOM 0 HG3 GLU A 46 7.449 19.376 -29.863 1.00 72.13 H new ATOM 568 N ASP A 47 8.166 16.367 -25.493 1.00 10.45 N ATOM 569 CA ASP A 47 9.010 15.556 -24.623 1.00 71.32 C ATOM 570 C ASP A 47 8.926 14.082 -25.007 1.00 22.52 C ATOM 571 O ASP A 47 9.946 13.430 -25.235 1.00 73.23 O ATOM 572 CB ASP A 47 8.599 15.739 -23.162 1.00 11.35 C ATOM 573 CG ASP A 47 9.370 16.852 -22.479 1.00 34.02 C ATOM 574 OD1 ASP A 47 10.456 17.214 -22.977 1.00 42.12 O ATOM 575 OD2 ASP A 47 8.886 17.361 -21.447 1.00 10.45 O ATOM 0 H ASP A 47 7.545 17.008 -24.999 1.00 10.45 H new ATOM 0 HA ASP A 47 10.041 15.888 -24.746 1.00 71.32 H new ATOM 0 HB2 ASP A 47 7.532 15.956 -23.112 1.00 11.35 H new ATOM 0 HB3 ASP A 47 8.760 14.806 -22.623 1.00 11.35 H new ATOM 580 N HIS A 48 7.705 13.561 -25.075 1.00 12.34 N ATOM 581 CA HIS A 48 7.488 12.163 -25.430 1.00 12.40 C ATOM 582 C HIS A 48 7.144 12.026 -26.910 1.00 44.22 C ATOM 583 O HIS A 48 6.589 11.014 -27.338 1.00 32.21 O ATOM 584 CB HIS A 48 6.368 11.566 -24.577 1.00 41.32 C ATOM 585 CG HIS A 48 5.049 12.254 -24.753 1.00 4.41 C ATOM 586 ND1 HIS A 48 4.654 13.331 -23.987 1.00 45.14 N ATOM 587 CD2 HIS A 48 4.034 12.014 -25.615 1.00 15.54 C ATOM 588 CE1 HIS A 48 3.452 13.723 -24.369 1.00 70.44 C ATOM 589 NE2 HIS A 48 3.053 12.940 -25.356 1.00 11.21 N ATOM 0 H HIS A 48 6.851 14.086 -24.889 1.00 12.34 H new ATOM 0 HA HIS A 48 8.412 11.617 -25.237 1.00 12.40 H new ATOM 0 HB2 HIS A 48 6.255 10.511 -24.828 1.00 41.32 H new ATOM 0 HB3 HIS A 48 6.657 11.615 -23.527 1.00 41.32 H new ATOM 0 HD1 HIS A 48 5.204 13.758 -23.242 1.00 45.14 H new ATOM 0 HD2 HIS A 48 4.001 11.239 -26.366 1.00 15.54 H new ATOM 0 HE1 HIS A 48 2.891 14.544 -23.947 1.00 70.44 H new ATOM 597 N HIS A 49 7.478 13.051 -27.688 1.00 10.52 N ATOM 598 CA HIS A 49 7.205 13.045 -29.120 1.00 54.05 C ATOM 599 C HIS A 49 5.779 12.577 -29.400 1.00 4.25 C ATOM 600 O HIS A 49 5.567 11.557 -30.055 1.00 70.31 O ATOM 601 CB HIS A 49 8.202 12.142 -29.847 1.00 53.23 C ATOM 602 CG HIS A 49 9.571 12.737 -29.968 1.00 11.10 C ATOM 603 ND1 HIS A 49 10.131 13.098 -31.175 1.00 52.32 N ATOM 604 CD2 HIS A 49 10.493 13.035 -29.023 1.00 40.30 C ATOM 605 CE1 HIS A 49 11.339 13.591 -30.968 1.00 12.22 C ATOM 606 NE2 HIS A 49 11.583 13.565 -29.670 1.00 35.50 N ATOM 0 H HIS A 49 7.938 13.896 -27.350 1.00 10.52 H new ATOM 0 HA HIS A 49 7.313 14.065 -29.489 1.00 54.05 H new ATOM 0 HB2 HIS A 49 8.273 11.192 -29.317 1.00 53.23 H new ATOM 0 HB3 HIS A 49 7.821 11.923 -30.844 1.00 53.23 H new ATOM 0 HD2 HIS A 49 10.391 12.884 -27.958 1.00 40.30 H new ATOM 0 HE1 HIS A 49 12.013 13.954 -31.730 1.00 12.22 H new ATOM 0 HE2 HIS A 49 12.441 13.886 -29.221 1.00 35.50 H new ATOM 614 N CYS A 50 4.806 13.329 -28.897 1.00 51.31 N ATOM 615 CA CYS A 50 3.401 12.992 -29.091 1.00 31.23 C ATOM 616 C CYS A 50 3.102 12.731 -30.564 1.00 62.41 C ATOM 617 O CYS A 50 3.543 13.476 -31.439 1.00 50.11 O ATOM 618 CB CYS A 50 2.508 14.119 -28.570 1.00 14.50 C ATOM 619 SG CYS A 50 0.853 13.572 -28.038 1.00 44.21 S ATOM 0 H CYS A 50 4.965 14.176 -28.352 1.00 51.31 H new ATOM 0 HA CYS A 50 3.191 12.082 -28.529 1.00 31.23 H new ATOM 0 HB2 CYS A 50 3.006 14.604 -27.730 1.00 14.50 H new ATOM 0 HB3 CYS A 50 2.397 14.871 -29.352 1.00 14.50 H new ATOM 0 HG CYS A 50 0.088 13.427 -29.079 1.00 44.21 H new