USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 380 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 31 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.045) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 23 ASN : amide:sc= -1.55 K(o=-1.6,f=-3.7) USER MOD Set 2.2: A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot -99:sc= 0.0144 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.34 K(o=-1.3,f=-2.9!) USER MOD Single : A 20 ASN : amide:sc= -0.112 K(o=-0.11,f=-0.84) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -55:sc= 0.231 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.101 K(o=-0.1,f=-1.9!) USER MOD Single : A 46 GLN : amide:sc= -2.42 X(o=-2.4,f=-2.8!) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -11.062 5.602 2.789 1.00 63.02 N ATOM 24 CA LYS A 4 -10.184 6.286 1.846 1.00 12.13 C ATOM 25 C LYS A 4 -9.021 5.389 1.436 1.00 22.14 C ATOM 26 O LYS A 4 -8.607 4.509 2.191 1.00 71.32 O ATOM 27 CB LYS A 4 -9.651 7.581 2.462 1.00 4.05 C ATOM 28 CG LYS A 4 -8.575 7.357 3.512 1.00 53.41 C ATOM 29 CD LYS A 4 -7.219 7.849 3.034 1.00 0.45 C ATOM 30 CE LYS A 4 -6.946 9.272 3.500 1.00 53.12 C ATOM 31 NZ LYS A 4 -5.539 9.680 3.239 1.00 3.23 N ATOM 0 HA LYS A 4 -10.765 6.526 0.956 1.00 12.13 H new ATOM 0 HB2 LYS A 4 -9.248 8.212 1.670 1.00 4.05 H new ATOM 0 HB3 LYS A 4 -10.480 8.127 2.913 1.00 4.05 H new ATOM 0 HG2 LYS A 4 -8.848 7.876 4.431 1.00 53.41 H new ATOM 0 HG3 LYS A 4 -8.514 6.295 3.751 1.00 53.41 H new ATOM 0 HD2 LYS A 4 -6.438 7.187 3.407 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -7.179 7.807 1.946 1.00 0.45 H new ATOM 0 HE2 LYS A 4 -7.623 9.957 2.990 1.00 53.12 H new ATOM 0 HE3 LYS A 4 -7.155 9.351 4.567 1.00 53.12 H new ATOM 0 HZ1 LYS A 4 -5.393 10.655 3.570 1.00 3.23 H new ATOM 0 HZ2 LYS A 4 -4.893 9.042 3.746 1.00 3.23 H new ATOM 0 HZ3 LYS A 4 -5.346 9.629 2.218 1.00 3.23 H new ATOM 45 N ARG A 5 -8.497 5.619 0.237 1.00 71.33 N ATOM 46 CA ARG A 5 -7.381 4.831 -0.274 1.00 40.00 C ATOM 47 C ARG A 5 -6.475 5.682 -1.160 1.00 21.11 C ATOM 48 O ARG A 5 -6.940 6.583 -1.858 1.00 22.11 O ATOM 49 CB ARG A 5 -7.898 3.627 -1.062 1.00 72.30 C ATOM 50 CG ARG A 5 -8.899 3.992 -2.146 1.00 63.41 C ATOM 51 CD ARG A 5 -8.200 4.458 -3.414 1.00 43.45 C ATOM 52 NE ARG A 5 -8.752 3.824 -4.608 1.00 73.11 N ATOM 53 CZ ARG A 5 -8.152 3.839 -5.793 1.00 5.22 C ATOM 54 NH1 ARG A 5 -6.985 4.453 -5.941 1.00 60.30 N ATOM 55 NH2 ARG A 5 -8.718 3.239 -6.832 1.00 44.52 N ATOM 0 H ARG A 5 -8.827 6.345 -0.399 1.00 71.33 H new ATOM 0 HA ARG A 5 -6.799 4.477 0.577 1.00 40.00 H new ATOM 0 HB2 ARG A 5 -7.053 3.112 -1.519 1.00 72.30 H new ATOM 0 HB3 ARG A 5 -8.364 2.924 -0.371 1.00 72.30 H new ATOM 0 HG2 ARG A 5 -9.525 3.129 -2.370 1.00 63.41 H new ATOM 0 HG3 ARG A 5 -9.560 4.779 -1.783 1.00 63.41 H new ATOM 0 HD2 ARG A 5 -8.293 5.540 -3.502 1.00 43.45 H new ATOM 0 HD3 ARG A 5 -7.135 4.234 -3.344 1.00 43.45 H new ATOM 0 HE ARG A 5 -9.648 3.343 -4.528 1.00 73.11 H new ATOM 0 HH11 ARG A 5 -6.547 4.915 -5.144 1.00 60.30 H new ATOM 0 HH12 ARG A 5 -6.526 4.463 -6.852 1.00 60.30 H new ATOM 0 HH21 ARG A 5 -9.615 2.766 -6.721 1.00 44.52 H new ATOM 0 HH22 ARG A 5 -8.257 3.251 -7.742 1.00 44.52 H new ATOM 69 N LYS A 6 -5.180 5.389 -1.126 1.00 63.01 N ATOM 70 CA LYS A 6 -4.208 6.126 -1.925 1.00 64.44 C ATOM 71 C LYS A 6 -2.952 5.291 -2.161 1.00 35.14 C ATOM 72 O LYS A 6 -2.519 4.543 -1.284 1.00 41.20 O ATOM 73 CB LYS A 6 -3.837 7.439 -1.233 1.00 72.02 C ATOM 74 CG LYS A 6 -2.705 8.188 -1.916 1.00 11.24 C ATOM 75 CD LYS A 6 -2.655 9.642 -1.477 1.00 75.40 C ATOM 76 CE LYS A 6 -3.668 10.488 -2.235 1.00 23.44 C ATOM 77 NZ LYS A 6 -4.139 11.645 -1.426 1.00 41.44 N ATOM 0 H LYS A 6 -4.779 4.646 -0.554 1.00 63.01 H new ATOM 0 HA LYS A 6 -4.663 6.348 -2.890 1.00 64.44 H new ATOM 0 HB2 LYS A 6 -4.717 8.082 -1.196 1.00 72.02 H new ATOM 0 HB3 LYS A 6 -3.552 7.229 -0.202 1.00 72.02 H new ATOM 0 HG2 LYS A 6 -1.756 7.704 -1.685 1.00 11.24 H new ATOM 0 HG3 LYS A 6 -2.834 8.137 -2.997 1.00 11.24 H new ATOM 0 HD2 LYS A 6 -2.853 9.707 -0.407 1.00 75.40 H new ATOM 0 HD3 LYS A 6 -1.653 10.038 -1.641 1.00 75.40 H new ATOM 0 HE2 LYS A 6 -3.219 10.850 -3.160 1.00 23.44 H new ATOM 0 HE3 LYS A 6 -4.521 9.870 -2.515 1.00 23.44 H new ATOM 0 HZ1 LYS A 6 -4.827 12.196 -1.977 1.00 41.44 H new ATOM 0 HZ2 LYS A 6 -4.590 11.299 -0.555 1.00 41.44 H new ATOM 0 HZ3 LYS A 6 -3.329 12.249 -1.180 1.00 41.44 H new ATOM 91 N VAL A 7 -2.373 5.425 -3.349 1.00 61.20 N ATOM 92 CA VAL A 7 -1.166 4.685 -3.698 1.00 22.45 C ATOM 93 C VAL A 7 0.072 5.568 -3.587 1.00 75.12 C ATOM 94 O VAL A 7 0.045 6.741 -3.959 1.00 22.42 O ATOM 95 CB VAL A 7 -1.250 4.115 -5.127 1.00 22.33 C ATOM 96 CG1 VAL A 7 -1.496 5.230 -6.132 1.00 33.21 C ATOM 97 CG2 VAL A 7 0.017 3.347 -5.469 1.00 63.23 C ATOM 0 H VAL A 7 -2.720 6.039 -4.086 1.00 61.20 H new ATOM 0 HA VAL A 7 -1.085 3.860 -2.990 1.00 22.45 H new ATOM 0 HB VAL A 7 -2.091 3.423 -5.175 1.00 22.33 H new ATOM 0 HG11 VAL A 7 -1.552 4.809 -7.136 1.00 33.21 H new ATOM 0 HG12 VAL A 7 -2.434 5.732 -5.896 1.00 33.21 H new ATOM 0 HG13 VAL A 7 -0.678 5.949 -6.085 1.00 33.21 H new ATOM 0 HG21 VAL A 7 -0.060 2.951 -6.482 1.00 63.23 H new ATOM 0 HG22 VAL A 7 0.876 4.015 -5.404 1.00 63.23 H new ATOM 0 HG23 VAL A 7 0.144 2.523 -4.766 1.00 63.23 H new ATOM 107 N TYR A 8 1.155 4.996 -3.073 1.00 21.44 N ATOM 108 CA TYR A 8 2.403 5.732 -2.910 1.00 43.10 C ATOM 109 C TYR A 8 3.544 5.039 -3.649 1.00 21.03 C ATOM 110 O TYR A 8 4.239 4.194 -3.086 1.00 42.14 O ATOM 111 CB TYR A 8 2.750 5.869 -1.427 1.00 24.24 C ATOM 112 CG TYR A 8 3.411 7.183 -1.078 1.00 13.43 C ATOM 113 CD1 TYR A 8 2.815 8.392 -1.414 1.00 54.33 C ATOM 114 CD2 TYR A 8 4.630 7.216 -0.412 1.00 53.55 C ATOM 115 CE1 TYR A 8 3.414 9.596 -1.098 1.00 44.44 C ATOM 116 CE2 TYR A 8 5.236 8.415 -0.091 1.00 60.23 C ATOM 117 CZ TYR A 8 4.624 9.602 -0.436 1.00 2.41 C ATOM 118 OH TYR A 8 5.226 10.799 -0.119 1.00 13.20 O ATOM 0 H TYR A 8 1.194 4.025 -2.762 1.00 21.44 H new ATOM 0 HA TYR A 8 2.267 6.726 -3.337 1.00 43.10 H new ATOM 0 HB2 TYR A 8 1.839 5.763 -0.838 1.00 24.24 H new ATOM 0 HB3 TYR A 8 3.412 5.052 -1.140 1.00 24.24 H new ATOM 0 HD1 TYR A 8 1.867 8.391 -1.931 1.00 54.33 H new ATOM 0 HD2 TYR A 8 5.112 6.288 -0.141 1.00 53.55 H new ATOM 0 HE1 TYR A 8 2.938 10.527 -1.368 1.00 44.44 H new ATOM 0 HE2 TYR A 8 6.184 8.423 0.427 1.00 60.23 H new ATOM 0 HH TYR A 8 6.071 10.627 0.346 1.00 13.20 H new ATOM 128 N GLU A 9 3.730 5.405 -4.914 1.00 24.40 N ATOM 129 CA GLU A 9 4.787 4.818 -5.730 1.00 40.13 C ATOM 130 C GLU A 9 6.156 5.052 -5.098 1.00 34.21 C ATOM 131 O GLU A 9 7.113 4.333 -5.383 1.00 31.31 O ATOM 132 CB GLU A 9 4.757 5.409 -7.142 1.00 21.52 C ATOM 133 CG GLU A 9 5.311 6.820 -7.223 1.00 41.55 C ATOM 134 CD GLU A 9 4.876 7.547 -8.481 1.00 70.24 C ATOM 135 OE1 GLU A 9 3.654 7.711 -8.678 1.00 4.41 O ATOM 136 OE2 GLU A 9 5.757 7.949 -9.269 1.00 4.34 O ATOM 0 H GLU A 9 3.164 6.104 -5.395 1.00 24.40 H new ATOM 0 HA GLU A 9 4.613 3.744 -5.789 1.00 40.13 H new ATOM 0 HB2 GLU A 9 5.329 4.764 -7.809 1.00 21.52 H new ATOM 0 HB3 GLU A 9 3.729 5.410 -7.504 1.00 21.52 H new ATOM 0 HG2 GLU A 9 4.984 7.385 -6.350 1.00 41.55 H new ATOM 0 HG3 GLU A 9 6.400 6.781 -7.188 1.00 41.55 H new ATOM 143 N ASN A 10 6.240 6.062 -4.239 1.00 61.43 N ATOM 144 CA ASN A 10 7.491 6.392 -3.567 1.00 63.53 C ATOM 145 C ASN A 10 8.023 5.193 -2.788 1.00 23.43 C ATOM 146 O ASN A 10 9.222 5.088 -2.530 1.00 5.10 O ATOM 147 CB ASN A 10 7.291 7.578 -2.622 1.00 52.44 C ATOM 148 CG ASN A 10 7.823 8.874 -3.202 1.00 4.44 C ATOM 149 OD1 ASN A 10 7.059 9.726 -3.656 1.00 35.02 O ATOM 150 ND2 ASN A 10 9.143 9.031 -3.189 1.00 35.41 N ATOM 0 H ASN A 10 5.456 6.666 -3.992 1.00 61.43 H new ATOM 0 HA ASN A 10 8.222 6.662 -4.329 1.00 63.53 H new ATOM 0 HB2 ASN A 10 6.229 7.690 -2.403 1.00 52.44 H new ATOM 0 HB3 ASN A 10 7.792 7.374 -1.676 1.00 52.44 H new ATOM 0 HD21 ASN A 10 9.559 9.883 -3.565 1.00 35.41 H new ATOM 0 HD22 ASN A 10 9.740 8.299 -2.803 1.00 35.41 H new ATOM 157 N TYR A 11 7.123 4.289 -2.417 1.00 52.03 N ATOM 158 CA TYR A 11 7.500 3.097 -1.667 1.00 3.04 C ATOM 159 C TYR A 11 8.252 2.109 -2.554 1.00 0.22 C ATOM 160 O TYR A 11 8.085 2.079 -3.773 1.00 3.44 O ATOM 161 CB TYR A 11 6.259 2.427 -1.076 1.00 32.01 C ATOM 162 CG TYR A 11 5.850 2.986 0.268 1.00 23.04 C ATOM 163 CD1 TYR A 11 6.771 3.104 1.303 1.00 35.43 C ATOM 164 CD2 TYR A 11 4.545 3.398 0.503 1.00 32.12 C ATOM 165 CE1 TYR A 11 6.401 3.613 2.533 1.00 11.02 C ATOM 166 CE2 TYR A 11 4.166 3.910 1.730 1.00 64.04 C ATOM 167 CZ TYR A 11 5.098 4.015 2.741 1.00 24.04 C ATOM 168 OH TYR A 11 4.727 4.524 3.965 1.00 45.32 O ATOM 0 H TYR A 11 6.127 4.359 -2.624 1.00 52.03 H new ATOM 0 HA TYR A 11 8.160 3.404 -0.856 1.00 3.04 H new ATOM 0 HB2 TYR A 11 5.429 2.539 -1.774 1.00 32.01 H new ATOM 0 HB3 TYR A 11 6.448 1.358 -0.973 1.00 32.01 H new ATOM 0 HD1 TYR A 11 7.793 2.793 1.143 1.00 35.43 H new ATOM 0 HD2 TYR A 11 3.813 3.317 -0.287 1.00 32.12 H new ATOM 0 HE1 TYR A 11 7.128 3.696 3.327 1.00 11.02 H new ATOM 0 HE2 TYR A 11 3.147 4.226 1.896 1.00 64.04 H new ATOM 0 HH TYR A 11 4.290 3.823 4.492 1.00 45.32 H new ATOM 178 N PRO A 12 9.100 1.280 -1.927 1.00 53.04 N ATOM 179 CA PRO A 12 9.893 0.274 -2.640 1.00 23.14 C ATOM 180 C PRO A 12 9.035 -0.860 -3.188 1.00 41.14 C ATOM 181 O PRO A 12 8.372 -1.571 -2.433 1.00 52.41 O ATOM 182 CB PRO A 12 10.849 -0.251 -1.563 1.00 53.44 C ATOM 183 CG PRO A 12 10.141 -0.002 -0.276 1.00 4.14 C ATOM 184 CD PRO A 12 9.348 1.259 -0.476 1.00 53.35 C ATOM 0 HA PRO A 12 10.397 0.694 -3.510 1.00 23.14 H new ATOM 0 HB2 PRO A 12 11.058 -1.312 -1.702 1.00 53.44 H new ATOM 0 HB3 PRO A 12 11.806 0.269 -1.596 1.00 53.44 H new ATOM 0 HG2 PRO A 12 9.488 -0.837 -0.022 1.00 4.14 H new ATOM 0 HG3 PRO A 12 10.850 0.109 0.544 1.00 4.14 H new ATOM 0 HD2 PRO A 12 8.417 1.242 0.090 1.00 53.35 H new ATOM 0 HD3 PRO A 12 9.903 2.139 -0.151 1.00 53.35 H new ATOM 192 N VAL A 13 9.052 -1.024 -4.507 1.00 24.51 N ATOM 193 CA VAL A 13 8.276 -2.074 -5.157 1.00 1.04 C ATOM 194 C VAL A 13 8.824 -3.454 -4.814 1.00 72.32 C ATOM 195 O VAL A 13 8.153 -4.467 -5.016 1.00 22.42 O ATOM 196 CB VAL A 13 8.270 -1.901 -6.687 1.00 42.04 C ATOM 197 CG1 VAL A 13 7.316 -2.894 -7.333 1.00 72.10 C ATOM 198 CG2 VAL A 13 7.903 -0.473 -7.061 1.00 75.23 C ATOM 0 H VAL A 13 9.595 -0.443 -5.146 1.00 24.51 H new ATOM 0 HA VAL A 13 7.255 -1.990 -4.786 1.00 1.04 H new ATOM 0 HB VAL A 13 9.273 -2.102 -7.062 1.00 42.04 H new ATOM 0 HG11 VAL A 13 7.325 -2.757 -8.414 1.00 72.10 H new ATOM 0 HG12 VAL A 13 7.631 -3.910 -7.094 1.00 72.10 H new ATOM 0 HG13 VAL A 13 6.307 -2.728 -6.955 1.00 72.10 H new ATOM 0 HG21 VAL A 13 7.904 -0.369 -8.146 1.00 75.23 H new ATOM 0 HG22 VAL A 13 6.911 -0.239 -6.675 1.00 75.23 H new ATOM 0 HG23 VAL A 13 8.631 0.214 -6.630 1.00 75.23 H new ATOM 208 N SER A 14 10.046 -3.488 -4.294 1.00 4.23 N ATOM 209 CA SER A 14 10.685 -4.745 -3.924 1.00 64.11 C ATOM 210 C SER A 14 10.018 -5.355 -2.696 1.00 35.11 C ATOM 211 O SER A 14 9.994 -6.575 -2.528 1.00 45.03 O ATOM 212 CB SER A 14 12.175 -4.524 -3.652 1.00 40.11 C ATOM 213 OG SER A 14 12.971 -5.077 -4.687 1.00 53.21 O ATOM 0 H SER A 14 10.614 -2.659 -4.119 1.00 4.23 H new ATOM 0 HA SER A 14 10.573 -5.438 -4.758 1.00 64.11 H new ATOM 0 HB2 SER A 14 12.377 -3.457 -3.564 1.00 40.11 H new ATOM 0 HB3 SER A 14 12.445 -4.979 -2.699 1.00 40.11 H new ATOM 0 HG SER A 14 13.918 -4.921 -4.490 1.00 53.21 H new ATOM 219 N LYS A 15 9.475 -4.497 -1.838 1.00 72.54 N ATOM 220 CA LYS A 15 8.805 -4.948 -0.625 1.00 32.14 C ATOM 221 C LYS A 15 7.357 -5.333 -0.913 1.00 40.02 C ATOM 222 O LYS A 15 6.684 -5.934 -0.075 1.00 43.23 O ATOM 223 CB LYS A 15 8.849 -3.854 0.444 1.00 3.34 C ATOM 224 CG LYS A 15 10.111 -3.880 1.289 1.00 64.23 C ATOM 225 CD LYS A 15 11.357 -3.709 0.437 1.00 61.41 C ATOM 226 CE LYS A 15 12.559 -3.313 1.280 1.00 20.44 C ATOM 227 NZ LYS A 15 13.103 -4.469 2.048 1.00 75.05 N ATOM 0 H LYS A 15 9.486 -3.485 -1.961 1.00 72.54 H new ATOM 0 HA LYS A 15 9.331 -5.829 -0.257 1.00 32.14 H new ATOM 0 HB2 LYS A 15 8.766 -2.881 -0.040 1.00 3.34 H new ATOM 0 HB3 LYS A 15 7.982 -3.960 1.097 1.00 3.34 H new ATOM 0 HG2 LYS A 15 10.067 -3.086 2.034 1.00 64.23 H new ATOM 0 HG3 LYS A 15 10.167 -4.824 1.832 1.00 64.23 H new ATOM 0 HD2 LYS A 15 11.570 -4.640 -0.088 1.00 61.41 H new ATOM 0 HD3 LYS A 15 11.178 -2.948 -0.323 1.00 61.41 H new ATOM 0 HE2 LYS A 15 13.338 -2.907 0.634 1.00 20.44 H new ATOM 0 HE3 LYS A 15 12.273 -2.520 1.971 1.00 20.44 H new ATOM 0 HZ1 LYS A 15 13.921 -4.158 2.610 1.00 75.05 H new ATOM 0 HZ2 LYS A 15 12.368 -4.841 2.683 1.00 75.05 H new ATOM 0 HZ3 LYS A 15 13.400 -5.216 1.388 1.00 75.05 H new ATOM 241 N CYS A 16 6.883 -4.984 -2.105 1.00 71.04 N ATOM 242 CA CYS A 16 5.516 -5.292 -2.505 1.00 74.44 C ATOM 243 C CYS A 16 5.201 -6.767 -2.272 1.00 61.24 C ATOM 244 O CYS A 16 4.106 -7.116 -1.835 1.00 34.24 O ATOM 245 CB CYS A 16 5.302 -4.941 -3.979 1.00 63.10 C ATOM 246 SG CYS A 16 3.733 -5.556 -4.670 1.00 74.41 S ATOM 0 H CYS A 16 7.427 -4.487 -2.811 1.00 71.04 H new ATOM 0 HA CYS A 16 4.841 -4.693 -1.894 1.00 74.44 H new ATOM 0 HB2 CYS A 16 5.336 -3.857 -4.092 1.00 63.10 H new ATOM 0 HB3 CYS A 16 6.128 -5.349 -4.562 1.00 63.10 H new ATOM 251 N GLN A 17 6.170 -7.627 -2.568 1.00 72.13 N ATOM 252 CA GLN A 17 5.996 -9.064 -2.392 1.00 10.13 C ATOM 253 C GLN A 17 5.574 -9.390 -0.962 1.00 40.41 C ATOM 254 O GLN A 17 4.797 -10.316 -0.728 1.00 61.34 O ATOM 255 CB GLN A 17 7.291 -9.803 -2.734 1.00 65.02 C ATOM 256 CG GLN A 17 8.442 -9.480 -1.794 1.00 74.35 C ATOM 257 CD GLN A 17 9.767 -9.349 -2.519 1.00 3.12 C ATOM 258 OE1 GLN A 17 9.815 -8.945 -3.681 1.00 52.14 O ATOM 259 NE2 GLN A 17 10.852 -9.690 -1.835 1.00 5.32 N ATOM 0 H GLN A 17 7.083 -7.354 -2.931 1.00 72.13 H new ATOM 0 HA GLN A 17 5.208 -9.394 -3.069 1.00 10.13 H new ATOM 0 HB2 GLN A 17 7.104 -10.877 -2.711 1.00 65.02 H new ATOM 0 HB3 GLN A 17 7.584 -9.553 -3.754 1.00 65.02 H new ATOM 0 HG2 GLN A 17 8.226 -8.550 -1.268 1.00 74.35 H new ATOM 0 HG3 GLN A 17 8.521 -10.263 -1.039 1.00 74.35 H new ATOM 0 HE21 GLN A 17 10.766 -10.020 -0.874 1.00 5.32 H new ATOM 0 HE22 GLN A 17 11.772 -9.622 -2.271 1.00 5.32 H new ATOM 268 N LEU A 18 6.092 -8.622 -0.009 1.00 72.42 N ATOM 269 CA LEU A 18 5.769 -8.829 1.399 1.00 61.14 C ATOM 270 C LEU A 18 4.350 -8.362 1.706 1.00 23.21 C ATOM 271 O LEU A 18 3.938 -7.280 1.290 1.00 41.22 O ATOM 272 CB LEU A 18 6.767 -8.083 2.286 1.00 10.31 C ATOM 273 CG LEU A 18 8.054 -8.835 2.628 1.00 63.23 C ATOM 274 CD1 LEU A 18 7.795 -9.869 3.712 1.00 20.24 C ATOM 275 CD2 LEU A 18 8.632 -9.496 1.385 1.00 1.43 C ATOM 0 H LEU A 18 6.737 -7.851 -0.185 1.00 72.42 H new ATOM 0 HA LEU A 18 5.834 -9.897 1.608 1.00 61.14 H new ATOM 0 HB2 LEU A 18 7.036 -7.150 1.791 1.00 10.31 H new ATOM 0 HB3 LEU A 18 6.267 -7.817 3.217 1.00 10.31 H new ATOM 0 HG LEU A 18 8.782 -8.117 3.005 1.00 63.23 H new ATOM 0 HD11 LEU A 18 8.722 -10.394 3.943 1.00 20.24 H new ATOM 0 HD12 LEU A 18 7.427 -9.371 4.609 1.00 20.24 H new ATOM 0 HD13 LEU A 18 7.050 -10.584 3.362 1.00 20.24 H new ATOM 0 HD21 LEU A 18 9.547 -10.026 1.647 1.00 1.43 H new ATOM 0 HD22 LEU A 18 7.908 -10.202 0.978 1.00 1.43 H new ATOM 0 HD23 LEU A 18 8.855 -8.734 0.638 1.00 1.43 H new ATOM 287 N ALA A 19 3.608 -9.185 2.441 1.00 73.14 N ATOM 288 CA ALA A 19 2.236 -8.854 2.807 1.00 1.23 C ATOM 289 C ALA A 19 2.185 -8.144 4.155 1.00 2.44 C ATOM 290 O ALA A 19 1.290 -7.339 4.411 1.00 75.32 O ATOM 291 CB ALA A 19 1.381 -10.112 2.839 1.00 2.40 C ATOM 0 H ALA A 19 3.934 -10.085 2.794 1.00 73.14 H new ATOM 0 HA ALA A 19 1.838 -8.176 2.052 1.00 1.23 H new ATOM 0 HB1 ALA A 19 0.359 -9.850 3.114 1.00 2.40 H new ATOM 0 HB2 ALA A 19 1.384 -10.579 1.854 1.00 2.40 H new ATOM 0 HB3 ALA A 19 1.787 -10.809 3.572 1.00 2.40 H new ATOM 297 N ASN A 20 3.152 -8.446 5.016 1.00 31.12 N ATOM 298 CA ASN A 20 3.216 -7.836 6.339 1.00 41.11 C ATOM 299 C ASN A 20 4.045 -6.555 6.308 1.00 22.44 C ATOM 300 O ASN A 20 3.991 -5.748 7.236 1.00 60.55 O ATOM 301 CB ASN A 20 3.812 -8.819 7.348 1.00 65.32 C ATOM 302 CG ASN A 20 2.758 -9.698 7.993 1.00 41.13 C ATOM 303 OD1 ASN A 20 1.662 -9.237 8.314 1.00 12.20 O ATOM 304 ND2 ASN A 20 3.085 -10.970 8.186 1.00 21.20 N ATOM 0 H ASN A 20 3.902 -9.109 4.821 1.00 31.12 H new ATOM 0 HA ASN A 20 2.201 -7.583 6.645 1.00 41.11 H new ATOM 0 HB2 ASN A 20 4.548 -9.448 6.847 1.00 65.32 H new ATOM 0 HB3 ASN A 20 4.341 -8.264 8.122 1.00 65.32 H new ATOM 0 HD21 ASN A 20 2.416 -11.609 8.616 1.00 21.20 H new ATOM 0 HD22 ASN A 20 4.005 -11.308 7.904 1.00 21.20 H new ATOM 311 N GLN A 21 4.810 -6.378 5.237 1.00 43.34 N ATOM 312 CA GLN A 21 5.651 -5.196 5.086 1.00 3.45 C ATOM 313 C GLN A 21 4.833 -4.006 4.594 1.00 0.44 C ATOM 314 O GLN A 21 4.985 -2.889 5.089 1.00 12.21 O ATOM 315 CB GLN A 21 6.797 -5.479 4.112 1.00 32.35 C ATOM 316 CG GLN A 21 7.866 -4.399 4.102 1.00 21.40 C ATOM 317 CD GLN A 21 8.914 -4.606 5.178 1.00 40.21 C ATOM 318 OE1 GLN A 21 9.637 -5.603 5.175 1.00 15.13 O ATOM 319 NE2 GLN A 21 9.003 -3.661 6.107 1.00 52.13 N ATOM 0 H GLN A 21 4.865 -7.037 4.461 1.00 43.34 H new ATOM 0 HA GLN A 21 6.067 -4.950 6.063 1.00 3.45 H new ATOM 0 HB2 GLN A 21 7.257 -6.432 4.372 1.00 32.35 H new ATOM 0 HB3 GLN A 21 6.390 -5.586 3.106 1.00 32.35 H new ATOM 0 HG2 GLN A 21 8.351 -4.382 3.126 1.00 21.40 H new ATOM 0 HG3 GLN A 21 7.395 -3.426 4.241 1.00 21.40 H new ATOM 0 HE21 GLN A 21 8.384 -2.851 6.072 1.00 52.13 H new ATOM 0 HE22 GLN A 21 9.690 -3.745 6.856 1.00 52.13 H new ATOM 328 N CYS A 22 3.966 -4.253 3.619 1.00 74.24 N ATOM 329 CA CYS A 22 3.124 -3.202 3.060 1.00 71.42 C ATOM 330 C CYS A 22 2.167 -2.653 4.114 1.00 41.13 C ATOM 331 O CYS A 22 2.233 -1.479 4.474 1.00 14.11 O ATOM 332 CB CYS A 22 2.332 -3.737 1.865 1.00 33.31 C ATOM 333 SG CYS A 22 2.800 -2.995 0.269 1.00 3.32 S ATOM 0 H CYS A 22 3.828 -5.172 3.199 1.00 74.24 H new ATOM 0 HA CYS A 22 3.771 -2.391 2.725 1.00 71.42 H new ATOM 0 HB2 CYS A 22 2.470 -4.817 1.806 1.00 33.31 H new ATOM 0 HB3 CYS A 22 1.270 -3.560 2.038 1.00 33.31 H new ATOM 338 N ASN A 23 1.279 -3.512 4.604 1.00 45.31 N ATOM 339 CA ASN A 23 0.309 -3.112 5.617 1.00 72.12 C ATOM 340 C ASN A 23 1.002 -2.446 6.801 1.00 55.42 C ATOM 341 O ASN A 23 0.430 -1.574 7.457 1.00 21.14 O ATOM 342 CB ASN A 23 -0.489 -4.328 6.096 1.00 40.35 C ATOM 343 CG ASN A 23 0.194 -5.052 7.239 1.00 75.31 C ATOM 344 OD1 ASN A 23 1.339 -5.485 7.120 1.00 42.35 O ATOM 345 ND2 ASN A 23 -0.511 -5.190 8.357 1.00 53.32 N ATOM 0 H ASN A 23 1.211 -4.488 4.316 1.00 45.31 H new ATOM 0 HA ASN A 23 -0.374 -2.391 5.167 1.00 72.12 H new ATOM 0 HB2 ASN A 23 -1.481 -4.006 6.414 1.00 40.35 H new ATOM 0 HB3 ASN A 23 -0.629 -5.018 5.264 1.00 40.35 H new ATOM 0 HD21 ASN A 23 -0.105 -5.671 9.160 1.00 53.32 H new ATOM 0 HD22 ASN A 23 -1.458 -4.815 8.412 1.00 53.32 H new ATOM 352 N TYR A 24 2.234 -2.862 7.069 1.00 53.44 N ATOM 353 CA TYR A 24 3.005 -2.306 8.175 1.00 34.03 C ATOM 354 C TYR A 24 3.392 -0.857 7.896 1.00 13.11 C ATOM 355 O TYR A 24 3.179 0.025 8.729 1.00 24.11 O ATOM 356 CB TYR A 24 4.261 -3.144 8.420 1.00 51.33 C ATOM 357 CG TYR A 24 5.237 -2.504 9.381 1.00 30.21 C ATOM 358 CD1 TYR A 24 5.010 -2.529 10.752 1.00 62.33 C ATOM 359 CD2 TYR A 24 6.386 -1.874 8.920 1.00 63.35 C ATOM 360 CE1 TYR A 24 5.899 -1.946 11.634 1.00 1.31 C ATOM 361 CE2 TYR A 24 7.281 -1.289 9.794 1.00 65.43 C ATOM 362 CZ TYR A 24 7.033 -1.327 11.150 1.00 13.24 C ATOM 363 OH TYR A 24 7.921 -0.746 12.025 1.00 3.43 O ATOM 0 H TYR A 24 2.721 -3.582 6.536 1.00 53.44 H new ATOM 0 HA TYR A 24 2.381 -2.330 9.068 1.00 34.03 H new ATOM 0 HB2 TYR A 24 3.967 -4.119 8.809 1.00 51.33 H new ATOM 0 HB3 TYR A 24 4.763 -3.319 7.468 1.00 51.33 H new ATOM 0 HD1 TYR A 24 4.123 -3.013 11.134 1.00 62.33 H new ATOM 0 HD2 TYR A 24 6.583 -1.841 7.859 1.00 63.35 H new ATOM 0 HE1 TYR A 24 5.707 -1.975 12.696 1.00 1.31 H new ATOM 0 HE2 TYR A 24 8.170 -0.805 9.418 1.00 65.43 H new ATOM 0 HH TYR A 24 8.666 -0.355 11.523 1.00 3.43 H new ATOM 373 N ASP A 25 3.960 -0.619 6.719 1.00 13.13 N ATOM 374 CA ASP A 25 4.376 0.723 6.328 1.00 55.00 C ATOM 375 C ASP A 25 3.167 1.636 6.151 1.00 75.23 C ATOM 376 O ASP A 25 3.256 2.848 6.351 1.00 35.21 O ATOM 377 CB ASP A 25 5.185 0.671 5.031 1.00 24.44 C ATOM 378 CG ASP A 25 6.546 0.031 5.225 1.00 61.33 C ATOM 379 OD1 ASP A 25 7.161 0.253 6.289 1.00 43.33 O ATOM 380 OD2 ASP A 25 6.994 -0.695 4.312 1.00 4.13 O ATOM 0 H ASP A 25 4.143 -1.338 6.019 1.00 13.13 H new ATOM 0 HA ASP A 25 5.003 1.129 7.122 1.00 55.00 H new ATOM 0 HB2 ASP A 25 4.627 0.112 4.280 1.00 24.44 H new ATOM 0 HB3 ASP A 25 5.314 1.682 4.645 1.00 24.44 H new ATOM 385 N CYS A 26 2.036 1.047 5.773 1.00 22.23 N ATOM 386 CA CYS A 26 0.809 1.807 5.568 1.00 62.42 C ATOM 387 C CYS A 26 0.143 2.136 6.900 1.00 21.43 C ATOM 388 O CYS A 26 -0.145 3.296 7.195 1.00 74.45 O ATOM 389 CB CYS A 26 -0.158 1.021 4.680 1.00 12.01 C ATOM 390 SG CYS A 26 0.278 1.033 2.912 1.00 63.33 S ATOM 0 H CYS A 26 1.945 0.045 5.603 1.00 22.23 H new ATOM 0 HA CYS A 26 1.068 2.743 5.073 1.00 62.42 H new ATOM 0 HB2 CYS A 26 -0.195 -0.012 5.027 1.00 12.01 H new ATOM 0 HB3 CYS A 26 -1.160 1.433 4.799 1.00 12.01 H new ATOM 395 N LYS A 27 -0.101 1.105 7.703 1.00 3.03 N ATOM 396 CA LYS A 27 -0.732 1.282 9.006 1.00 1.54 C ATOM 397 C LYS A 27 0.187 2.043 9.956 1.00 11.45 C ATOM 398 O LYS A 27 -0.234 2.471 11.033 1.00 3.31 O ATOM 399 CB LYS A 27 -1.094 -0.077 9.609 1.00 72.41 C ATOM 400 CG LYS A 27 -2.044 -0.891 8.748 1.00 10.24 C ATOM 401 CD LYS A 27 -1.892 -2.381 9.004 1.00 11.32 C ATOM 402 CE LYS A 27 -2.673 -2.817 10.235 1.00 73.22 C ATOM 403 NZ LYS A 27 -2.053 -3.999 10.894 1.00 30.42 N ATOM 0 H LYS A 27 0.129 0.138 7.474 1.00 3.03 H new ATOM 0 HA LYS A 27 -1.643 1.864 8.865 1.00 1.54 H new ATOM 0 HB2 LYS A 27 -0.180 -0.649 9.768 1.00 72.41 H new ATOM 0 HB3 LYS A 27 -1.547 0.078 10.588 1.00 72.41 H new ATOM 0 HG2 LYS A 27 -3.071 -0.589 8.953 1.00 10.24 H new ATOM 0 HG3 LYS A 27 -1.853 -0.681 7.696 1.00 10.24 H new ATOM 0 HD2 LYS A 27 -2.240 -2.938 8.134 1.00 11.32 H new ATOM 0 HD3 LYS A 27 -0.837 -2.623 9.136 1.00 11.32 H new ATOM 0 HE2 LYS A 27 -2.724 -1.991 10.944 1.00 73.22 H new ATOM 0 HE3 LYS A 27 -3.697 -3.056 9.950 1.00 73.22 H new ATOM 0 HZ1 LYS A 27 -2.520 -4.172 11.807 1.00 30.42 H new ATOM 0 HZ2 LYS A 27 -2.164 -4.834 10.284 1.00 30.42 H new ATOM 0 HZ3 LYS A 27 -1.041 -3.817 11.052 1.00 30.42 H new ATOM 417 N LEU A 28 1.441 2.211 9.553 1.00 10.12 N ATOM 418 CA LEU A 28 2.419 2.922 10.369 1.00 52.52 C ATOM 419 C LEU A 28 2.239 4.432 10.241 1.00 73.22 C ATOM 420 O LEU A 28 1.942 5.116 11.220 1.00 12.34 O ATOM 421 CB LEU A 28 3.838 2.530 9.956 1.00 45.01 C ATOM 422 CG LEU A 28 4.963 3.416 10.494 1.00 61.05 C ATOM 423 CD1 LEU A 28 4.899 3.500 12.011 1.00 55.45 C ATOM 424 CD2 LEU A 28 6.318 2.890 10.043 1.00 3.14 C ATOM 0 H LEU A 28 1.805 1.864 8.665 1.00 10.12 H new ATOM 0 HA LEU A 28 2.260 2.642 11.410 1.00 52.52 H new ATOM 0 HB2 LEU A 28 4.021 1.507 10.284 1.00 45.01 H new ATOM 0 HB3 LEU A 28 3.891 2.531 8.867 1.00 45.01 H new ATOM 0 HG LEU A 28 4.833 4.420 10.090 1.00 61.05 H new ATOM 0 HD11 LEU A 28 5.707 4.135 12.375 1.00 55.45 H new ATOM 0 HD12 LEU A 28 3.941 3.924 12.312 1.00 55.45 H new ATOM 0 HD13 LEU A 28 5.003 2.501 12.435 1.00 55.45 H new ATOM 0 HD21 LEU A 28 7.106 3.532 10.435 1.00 3.14 H new ATOM 0 HD22 LEU A 28 6.457 1.876 10.417 1.00 3.14 H new ATOM 0 HD23 LEU A 28 6.362 2.885 8.954 1.00 3.14 H new ATOM 436 N ASP A 29 2.419 4.944 9.028 1.00 22.31 N ATOM 437 CA ASP A 29 2.273 6.372 8.771 1.00 20.21 C ATOM 438 C ASP A 29 0.865 6.695 8.283 1.00 74.21 C ATOM 439 O ASP A 29 0.195 7.575 8.824 1.00 45.22 O ATOM 440 CB ASP A 29 3.303 6.833 7.739 1.00 53.33 C ATOM 441 CG ASP A 29 4.550 7.408 8.382 1.00 33.05 C ATOM 442 OD1 ASP A 29 4.819 7.076 9.555 1.00 14.00 O ATOM 443 OD2 ASP A 29 5.257 8.190 7.712 1.00 20.00 O ATOM 0 H ASP A 29 2.666 4.391 8.207 1.00 22.31 H new ATOM 0 HA ASP A 29 2.444 6.904 9.707 1.00 20.21 H new ATOM 0 HB2 ASP A 29 3.580 5.991 7.105 1.00 53.33 H new ATOM 0 HB3 ASP A 29 2.852 7.585 7.091 1.00 53.33 H new ATOM 448 N LYS A 30 0.421 5.978 7.256 1.00 61.33 N ATOM 449 CA LYS A 30 -0.908 6.187 6.693 1.00 10.33 C ATOM 450 C LYS A 30 -1.988 5.690 7.649 1.00 42.40 C ATOM 451 O LYS A 30 -3.177 5.928 7.436 1.00 61.43 O ATOM 452 CB LYS A 30 -1.034 5.470 5.348 1.00 65.02 C ATOM 453 CG LYS A 30 0.177 5.648 4.448 1.00 1.53 C ATOM 454 CD LYS A 30 0.505 7.118 4.241 1.00 64.22 C ATOM 455 CE LYS A 30 -0.647 7.859 3.579 1.00 22.45 C ATOM 456 NZ LYS A 30 -0.304 9.280 3.298 1.00 25.22 N ATOM 0 H LYS A 30 0.963 5.246 6.796 1.00 61.33 H new ATOM 0 HA LYS A 30 -1.046 7.257 6.541 1.00 10.33 H new ATOM 0 HB2 LYS A 30 -1.191 4.406 5.526 1.00 65.02 H new ATOM 0 HB3 LYS A 30 -1.919 5.840 4.830 1.00 65.02 H new ATOM 0 HG2 LYS A 30 1.036 5.141 4.887 1.00 1.53 H new ATOM 0 HG3 LYS A 30 -0.013 5.177 3.484 1.00 1.53 H new ATOM 0 HD2 LYS A 30 0.732 7.580 5.202 1.00 64.22 H new ATOM 0 HD3 LYS A 30 1.399 7.209 3.625 1.00 64.22 H new ATOM 0 HE2 LYS A 30 -0.913 7.359 2.648 1.00 22.45 H new ATOM 0 HE3 LYS A 30 -1.524 7.818 4.225 1.00 22.45 H new ATOM 0 HZ1 LYS A 30 -1.115 9.750 2.847 1.00 25.22 H new ATOM 0 HZ2 LYS A 30 -0.075 9.765 4.189 1.00 25.22 H new ATOM 0 HZ3 LYS A 30 0.517 9.319 2.661 1.00 25.22 H new ATOM 470 N HIS A 31 -1.566 4.999 8.704 1.00 0.41 N ATOM 471 CA HIS A 31 -2.498 4.471 9.693 1.00 30.22 C ATOM 472 C HIS A 31 -3.620 3.687 9.019 1.00 13.33 C ATOM 473 O HIS A 31 -4.733 3.608 9.538 1.00 24.44 O ATOM 474 CB HIS A 31 -3.084 5.607 10.531 1.00 32.33 C ATOM 475 CG HIS A 31 -3.490 5.187 11.911 1.00 74.34 C ATOM 476 ND1 HIS A 31 -4.438 5.858 12.653 1.00 74.30 N ATOM 477 CD2 HIS A 31 -3.071 4.155 12.681 1.00 41.52 C ATOM 478 CE1 HIS A 31 -4.584 5.259 13.822 1.00 62.13 C ATOM 479 NE2 HIS A 31 -3.766 4.222 13.863 1.00 40.50 N ATOM 0 H HIS A 31 -0.586 4.792 8.895 1.00 0.41 H new ATOM 0 HA HIS A 31 -1.949 3.794 10.348 1.00 30.22 H new ATOM 0 HB2 HIS A 31 -2.349 6.409 10.606 1.00 32.33 H new ATOM 0 HB3 HIS A 31 -3.952 6.017 10.015 1.00 32.33 H new ATOM 0 HD2 HIS A 31 -2.329 3.417 12.415 1.00 41.52 H new ATOM 0 HE1 HIS A 31 -5.257 5.565 14.609 1.00 62.13 H new ATOM 0 HE2 HIS A 31 -3.667 3.576 14.646 1.00 40.50 H new ATOM 487 N ALA A 32 -3.320 3.113 7.859 1.00 75.23 N ATOM 488 CA ALA A 32 -4.303 2.336 7.115 1.00 74.12 C ATOM 489 C ALA A 32 -4.792 1.143 7.930 1.00 53.34 C ATOM 490 O ALA A 32 -4.587 1.082 9.143 1.00 51.25 O ATOM 491 CB ALA A 32 -3.714 1.868 5.792 1.00 73.31 C ATOM 0 H ALA A 32 -2.404 3.171 7.414 1.00 75.23 H new ATOM 0 HA ALA A 32 -5.159 2.979 6.912 1.00 74.12 H new ATOM 0 HB1 ALA A 32 -4.459 1.289 5.247 1.00 73.31 H new ATOM 0 HB2 ALA A 32 -3.421 2.733 5.198 1.00 73.31 H new ATOM 0 HB3 ALA A 32 -2.839 1.246 5.983 1.00 73.31 H new ATOM 497 N ARG A 33 -5.441 0.198 7.257 1.00 3.44 N ATOM 498 CA ARG A 33 -5.961 -0.991 7.920 1.00 23.24 C ATOM 499 C ARG A 33 -5.583 -2.252 7.149 1.00 61.01 C ATOM 500 O ARG A 33 -5.233 -3.273 7.741 1.00 11.32 O ATOM 501 CB ARG A 33 -7.482 -0.901 8.057 1.00 10.13 C ATOM 502 CG ARG A 33 -7.962 0.408 8.662 1.00 23.11 C ATOM 503 CD ARG A 33 -9.305 0.241 9.357 1.00 4.10 C ATOM 504 NE ARG A 33 -9.703 1.449 10.074 1.00 3.23 N ATOM 505 CZ ARG A 33 -9.167 1.830 11.229 1.00 34.33 C ATOM 506 NH1 ARG A 33 -8.216 1.099 11.794 1.00 33.43 N ATOM 507 NH2 ARG A 33 -9.583 2.942 11.821 1.00 21.13 N ATOM 0 H ARG A 33 -5.619 0.233 6.253 1.00 3.44 H new ATOM 0 HA ARG A 33 -5.516 -1.046 8.914 1.00 23.24 H new ATOM 0 HB2 ARG A 33 -7.935 -1.025 7.073 1.00 10.13 H new ATOM 0 HB3 ARG A 33 -7.832 -1.727 8.675 1.00 10.13 H new ATOM 0 HG2 ARG A 33 -7.224 0.772 9.377 1.00 23.11 H new ATOM 0 HG3 ARG A 33 -8.047 1.162 7.880 1.00 23.11 H new ATOM 0 HD2 ARG A 33 -10.067 -0.010 8.619 1.00 4.10 H new ATOM 0 HD3 ARG A 33 -9.251 -0.594 10.055 1.00 4.10 H new ATOM 0 HE ARG A 33 -10.433 2.033 9.666 1.00 3.23 H new ATOM 0 HH11 ARG A 33 -7.895 0.243 11.342 1.00 33.43 H new ATOM 0 HH12 ARG A 33 -7.806 1.393 12.680 1.00 33.43 H new ATOM 0 HH21 ARG A 33 -10.315 3.506 11.390 1.00 21.13 H new ATOM 0 HH22 ARG A 33 -9.171 3.233 12.707 1.00 21.13 H new ATOM 521 N SER A 34 -5.656 -2.174 5.824 1.00 34.35 N ATOM 522 CA SER A 34 -5.326 -3.310 4.971 1.00 10.02 C ATOM 523 C SER A 34 -4.310 -2.912 3.906 1.00 3.00 C ATOM 524 O SER A 34 -4.400 -3.339 2.755 1.00 23.22 O ATOM 525 CB SER A 34 -6.590 -3.861 4.307 1.00 11.33 C ATOM 526 OG SER A 34 -6.351 -5.134 3.734 1.00 24.52 O ATOM 0 H SER A 34 -5.941 -1.336 5.318 1.00 34.35 H new ATOM 0 HA SER A 34 -4.885 -4.087 5.596 1.00 10.02 H new ATOM 0 HB2 SER A 34 -7.389 -3.935 5.044 1.00 11.33 H new ATOM 0 HB3 SER A 34 -6.930 -3.170 3.536 1.00 11.33 H new ATOM 0 HG SER A 34 -5.593 -5.077 3.115 1.00 24.52 H new ATOM 532 N GLY A 35 -3.341 -2.090 4.299 1.00 74.15 N ATOM 533 CA GLY A 35 -2.321 -1.648 3.365 1.00 2.13 C ATOM 534 C GLY A 35 -1.707 -2.796 2.589 1.00 1.15 C ATOM 535 O GLY A 35 -1.113 -3.701 3.175 1.00 52.03 O ATOM 0 H GLY A 35 -3.244 -1.723 5.246 1.00 74.15 H new ATOM 0 HA2 GLY A 35 -2.758 -0.934 2.667 1.00 2.13 H new ATOM 0 HA3 GLY A 35 -1.537 -1.122 3.910 1.00 2.13 H new ATOM 539 N GLU A 36 -1.852 -2.760 1.268 1.00 13.33 N ATOM 540 CA GLU A 36 -1.309 -3.807 0.412 1.00 35.34 C ATOM 541 C GLU A 36 -0.993 -3.265 -0.978 1.00 42.41 C ATOM 542 O GLU A 36 -1.458 -2.189 -1.358 1.00 52.23 O ATOM 543 CB GLU A 36 -2.297 -4.971 0.303 1.00 34.14 C ATOM 544 CG GLU A 36 -1.627 -6.329 0.176 1.00 42.11 C ATOM 545 CD GLU A 36 -0.673 -6.619 1.319 1.00 60.25 C ATOM 546 OE1 GLU A 36 -1.150 -7.026 2.399 1.00 12.31 O ATOM 547 OE2 GLU A 36 0.548 -6.439 1.133 1.00 63.10 O ATOM 0 H GLU A 36 -2.341 -2.017 0.768 1.00 13.33 H new ATOM 0 HA GLU A 36 -0.383 -4.165 0.863 1.00 35.34 H new ATOM 0 HB2 GLU A 36 -2.941 -4.974 1.183 1.00 34.14 H new ATOM 0 HB3 GLU A 36 -2.940 -4.810 -0.562 1.00 34.14 H new ATOM 0 HG2 GLU A 36 -2.392 -7.105 0.140 1.00 42.11 H new ATOM 0 HG3 GLU A 36 -1.082 -6.374 -0.767 1.00 42.11 H new ATOM 554 N CYS A 37 -0.198 -4.015 -1.734 1.00 30.10 N ATOM 555 CA CYS A 37 0.183 -3.610 -3.081 1.00 61.34 C ATOM 556 C CYS A 37 -0.604 -4.394 -4.128 1.00 23.03 C ATOM 557 O CYS A 37 -1.038 -5.520 -3.880 1.00 23.02 O ATOM 558 CB CYS A 37 1.684 -3.819 -3.294 1.00 74.04 C ATOM 559 SG CYS A 37 2.161 -5.556 -3.567 1.00 31.22 S ATOM 0 H CYS A 37 0.195 -4.908 -1.436 1.00 30.10 H new ATOM 0 HA CYS A 37 -0.050 -2.551 -3.194 1.00 61.34 H new ATOM 0 HB2 CYS A 37 2.005 -3.226 -4.151 1.00 74.04 H new ATOM 0 HB3 CYS A 37 2.220 -3.438 -2.425 1.00 74.04 H new ATOM 564 N PHE A 38 -0.785 -3.791 -5.298 1.00 10.30 N ATOM 565 CA PHE A 38 -1.520 -4.431 -6.382 1.00 71.13 C ATOM 566 C PHE A 38 -1.304 -3.690 -7.698 1.00 12.32 C ATOM 567 O PHE A 38 -0.970 -2.505 -7.708 1.00 10.40 O ATOM 568 CB PHE A 38 -3.014 -4.484 -6.053 1.00 64.21 C ATOM 569 CG PHE A 38 -3.455 -5.802 -5.482 1.00 4.34 C ATOM 570 CD1 PHE A 38 -3.233 -6.981 -6.174 1.00 4.25 C ATOM 571 CD2 PHE A 38 -4.091 -5.860 -4.252 1.00 74.34 C ATOM 572 CE1 PHE A 38 -3.638 -8.195 -5.650 1.00 13.44 C ATOM 573 CE2 PHE A 38 -4.500 -7.070 -3.723 1.00 61.32 C ATOM 574 CZ PHE A 38 -4.272 -8.239 -4.423 1.00 5.41 C ATOM 0 H PHE A 38 -0.433 -2.860 -5.520 1.00 10.30 H new ATOM 0 HA PHE A 38 -1.143 -5.448 -6.492 1.00 71.13 H new ATOM 0 HB2 PHE A 38 -3.250 -3.692 -5.342 1.00 64.21 H new ATOM 0 HB3 PHE A 38 -3.585 -4.280 -6.959 1.00 64.21 H new ATOM 0 HD1 PHE A 38 -2.738 -6.952 -7.133 1.00 4.25 H new ATOM 0 HD2 PHE A 38 -4.269 -4.949 -3.700 1.00 74.34 H new ATOM 0 HE1 PHE A 38 -3.459 -9.108 -6.199 1.00 13.44 H new ATOM 0 HE2 PHE A 38 -4.997 -7.101 -2.765 1.00 61.32 H new ATOM 0 HZ PHE A 38 -4.589 -9.186 -4.012 1.00 5.41 H new ATOM 584 N TYR A 39 -1.497 -4.396 -8.807 1.00 0.20 N ATOM 585 CA TYR A 39 -1.321 -3.806 -10.129 1.00 31.04 C ATOM 586 C TYR A 39 -2.250 -2.611 -10.320 1.00 30.32 C ATOM 587 O TYR A 39 -3.396 -2.623 -9.872 1.00 13.34 O ATOM 588 CB TYR A 39 -1.585 -4.850 -11.214 1.00 70.35 C ATOM 589 CG TYR A 39 -2.927 -5.535 -11.084 1.00 22.54 C ATOM 590 CD1 TYR A 39 -4.082 -4.945 -11.581 1.00 11.11 C ATOM 591 CD2 TYR A 39 -3.038 -6.773 -10.463 1.00 30.14 C ATOM 592 CE1 TYR A 39 -5.309 -5.567 -11.462 1.00 15.22 C ATOM 593 CE2 TYR A 39 -4.262 -7.403 -10.340 1.00 50.04 C ATOM 594 CZ TYR A 39 -5.395 -6.796 -10.842 1.00 22.13 C ATOM 595 OH TYR A 39 -6.615 -7.419 -10.723 1.00 34.55 O ATOM 0 H TYR A 39 -1.775 -5.377 -8.817 1.00 0.20 H new ATOM 0 HA TYR A 39 -0.291 -3.459 -10.211 1.00 31.04 H new ATOM 0 HB2 TYR A 39 -1.525 -4.369 -12.191 1.00 70.35 H new ATOM 0 HB3 TYR A 39 -0.798 -5.603 -11.181 1.00 70.35 H new ATOM 0 HD1 TYR A 39 -4.019 -3.983 -12.069 1.00 11.11 H new ATOM 0 HD2 TYR A 39 -2.153 -7.251 -10.070 1.00 30.14 H new ATOM 0 HE1 TYR A 39 -6.197 -5.093 -11.853 1.00 15.22 H new ATOM 0 HE2 TYR A 39 -4.331 -8.365 -9.854 1.00 50.04 H new ATOM 0 HH TYR A 39 -6.501 -8.277 -10.263 1.00 34.55 H new ATOM 605 N ASP A 40 -1.746 -1.580 -10.990 1.00 65.21 N ATOM 606 CA ASP A 40 -2.529 -0.377 -11.244 1.00 71.15 C ATOM 607 C ASP A 40 -2.968 -0.312 -12.703 1.00 41.55 C ATOM 608 O ASP A 40 -2.708 -1.230 -13.480 1.00 52.13 O ATOM 609 CB ASP A 40 -1.718 0.870 -10.886 1.00 41.13 C ATOM 610 CG ASP A 40 -0.319 0.838 -11.471 1.00 73.15 C ATOM 611 OD1 ASP A 40 -0.197 0.774 -12.712 1.00 73.23 O ATOM 612 OD2 ASP A 40 0.652 0.877 -10.688 1.00 30.34 O ATOM 0 H ASP A 40 -0.799 -1.554 -11.367 1.00 65.21 H new ATOM 0 HA ASP A 40 -3.420 -0.414 -10.617 1.00 71.15 H new ATOM 0 HB2 ASP A 40 -2.240 1.756 -11.248 1.00 41.13 H new ATOM 0 HB3 ASP A 40 -1.653 0.959 -9.802 1.00 41.13 H new ATOM 617 N GLU A 41 -3.634 0.779 -13.068 1.00 11.22 N ATOM 618 CA GLU A 41 -4.111 0.962 -14.434 1.00 4.31 C ATOM 619 C GLU A 41 -2.941 1.068 -15.408 1.00 23.00 C ATOM 620 O GLU A 41 -3.099 0.860 -16.612 1.00 13.41 O ATOM 621 CB GLU A 41 -4.984 2.215 -14.530 1.00 32.44 C ATOM 622 CG GLU A 41 -4.201 3.512 -14.419 1.00 14.22 C ATOM 623 CD GLU A 41 -5.098 4.734 -14.386 1.00 35.43 C ATOM 624 OE1 GLU A 41 -5.650 5.095 -15.446 1.00 2.31 O ATOM 625 OE2 GLU A 41 -5.249 5.329 -13.298 1.00 0.24 O ATOM 0 H GLU A 41 -3.855 1.549 -12.437 1.00 11.22 H new ATOM 0 HA GLU A 41 -4.708 0.091 -14.703 1.00 4.31 H new ATOM 0 HB2 GLU A 41 -5.519 2.203 -15.480 1.00 32.44 H new ATOM 0 HB3 GLU A 41 -5.735 2.185 -13.741 1.00 32.44 H new ATOM 0 HG2 GLU A 41 -3.592 3.488 -13.515 1.00 14.22 H new ATOM 0 HG3 GLU A 41 -3.516 3.592 -15.263 1.00 14.22 H new ATOM 632 N LYS A 42 -1.766 1.393 -14.881 1.00 12.15 N ATOM 633 CA LYS A 42 -0.568 1.527 -15.700 1.00 71.04 C ATOM 634 C LYS A 42 0.225 0.225 -15.720 1.00 72.32 C ATOM 635 O LYS A 42 1.421 0.220 -16.016 1.00 73.13 O ATOM 636 CB LYS A 42 0.310 2.664 -15.175 1.00 60.33 C ATOM 637 CG LYS A 42 -0.447 3.958 -14.938 1.00 12.33 C ATOM 638 CD LYS A 42 0.498 5.139 -14.789 1.00 70.01 C ATOM 639 CE LYS A 42 0.963 5.654 -16.142 1.00 53.24 C ATOM 640 NZ LYS A 42 1.920 6.787 -16.006 1.00 54.23 N ATOM 0 H LYS A 42 -1.618 1.569 -13.887 1.00 12.15 H new ATOM 0 HA LYS A 42 -0.879 1.758 -16.719 1.00 71.04 H new ATOM 0 HB2 LYS A 42 0.777 2.350 -14.241 1.00 60.33 H new ATOM 0 HB3 LYS A 42 1.114 2.849 -15.887 1.00 60.33 H new ATOM 0 HG2 LYS A 42 -1.129 4.139 -15.769 1.00 12.33 H new ATOM 0 HG3 LYS A 42 -1.057 3.864 -14.040 1.00 12.33 H new ATOM 0 HD2 LYS A 42 -0.002 5.941 -14.246 1.00 70.01 H new ATOM 0 HD3 LYS A 42 1.362 4.842 -14.195 1.00 70.01 H new ATOM 0 HE2 LYS A 42 1.437 4.843 -16.696 1.00 53.24 H new ATOM 0 HE3 LYS A 42 0.100 5.976 -16.724 1.00 53.24 H new ATOM 0 HZ1 LYS A 42 2.213 7.109 -16.950 1.00 54.23 H new ATOM 0 HZ2 LYS A 42 1.460 7.571 -15.500 1.00 54.23 H new ATOM 0 HZ3 LYS A 42 2.756 6.473 -15.473 1.00 54.23 H new ATOM 654 N ARG A 43 -0.447 -0.877 -15.406 1.00 34.32 N ATOM 655 CA ARG A 43 0.196 -2.186 -15.388 1.00 4.31 C ATOM 656 C ARG A 43 1.439 -2.170 -14.502 1.00 54.43 C ATOM 657 O ARG A 43 2.375 -2.938 -14.716 1.00 65.21 O ATOM 658 CB ARG A 43 0.575 -2.611 -16.808 1.00 35.31 C ATOM 659 CG ARG A 43 -0.607 -3.091 -17.636 1.00 3.22 C ATOM 660 CD ARG A 43 -1.260 -1.944 -18.391 1.00 61.03 C ATOM 661 NE ARG A 43 -0.357 -1.352 -19.374 1.00 23.20 N ATOM 662 CZ ARG A 43 -0.681 -0.317 -20.141 1.00 14.01 C ATOM 663 NH1 ARG A 43 -1.881 0.237 -20.038 1.00 53.33 N ATOM 664 NH2 ARG A 43 0.195 0.165 -21.013 1.00 2.34 N ATOM 0 H ARG A 43 -1.437 -0.890 -15.160 1.00 34.32 H new ATOM 0 HA ARG A 43 -0.513 -2.905 -14.977 1.00 4.31 H new ATOM 0 HB2 ARG A 43 1.046 -1.770 -17.316 1.00 35.31 H new ATOM 0 HB3 ARG A 43 1.317 -3.407 -16.754 1.00 35.31 H new ATOM 0 HG2 ARG A 43 -0.273 -3.850 -18.343 1.00 3.22 H new ATOM 0 HG3 ARG A 43 -1.341 -3.564 -16.984 1.00 3.22 H new ATOM 0 HD2 ARG A 43 -2.157 -2.305 -18.894 1.00 61.03 H new ATOM 0 HD3 ARG A 43 -1.578 -1.178 -17.683 1.00 61.03 H new ATOM 0 HE ARG A 43 0.574 -1.756 -19.477 1.00 23.20 H new ATOM 0 HH11 ARG A 43 -2.557 -0.131 -19.369 1.00 53.33 H new ATOM 0 HH12 ARG A 43 -2.128 1.032 -20.628 1.00 53.33 H new ATOM 0 HH21 ARG A 43 1.119 -0.259 -21.095 1.00 2.34 H new ATOM 0 HH22 ARG A 43 -0.055 0.960 -21.601 1.00 2.34 H new ATOM 678 N ASN A 44 1.438 -1.287 -13.508 1.00 61.25 N ATOM 679 CA ASN A 44 2.566 -1.169 -12.590 1.00 64.35 C ATOM 680 C ASN A 44 2.193 -1.677 -11.202 1.00 13.03 C ATOM 681 O ASN A 44 1.018 -1.691 -10.829 1.00 21.33 O ATOM 682 CB ASN A 44 3.032 0.285 -12.506 1.00 53.52 C ATOM 683 CG ASN A 44 4.030 0.637 -13.591 1.00 43.43 C ATOM 684 OD1 ASN A 44 4.364 -0.193 -14.436 1.00 53.33 O ATOM 685 ND2 ASN A 44 4.513 1.874 -13.572 1.00 44.30 N ATOM 0 H ASN A 44 0.670 -0.643 -13.318 1.00 61.25 H new ATOM 0 HA ASN A 44 3.381 -1.782 -12.974 1.00 64.35 H new ATOM 0 HB2 ASN A 44 2.168 0.945 -12.583 1.00 53.52 H new ATOM 0 HB3 ASN A 44 3.483 0.463 -11.530 1.00 53.52 H new ATOM 0 HD21 ASN A 44 5.189 2.168 -14.277 1.00 44.30 H new ATOM 0 HD22 ASN A 44 4.208 2.530 -12.853 1.00 44.30 H new ATOM 692 N LEU A 45 3.198 -2.094 -10.440 1.00 2.22 N ATOM 693 CA LEU A 45 2.976 -2.602 -9.091 1.00 53.21 C ATOM 694 C LEU A 45 3.359 -1.559 -8.046 1.00 70.40 C ATOM 695 O LEU A 45 4.501 -1.104 -7.999 1.00 70.25 O ATOM 696 CB LEU A 45 3.782 -3.883 -8.868 1.00 22.22 C ATOM 697 CG LEU A 45 3.868 -4.837 -10.060 1.00 31.35 C ATOM 698 CD1 LEU A 45 4.637 -6.094 -9.682 1.00 64.24 C ATOM 699 CD2 LEU A 45 2.475 -5.193 -10.561 1.00 2.53 C ATOM 0 H LEU A 45 4.175 -2.090 -10.734 1.00 2.22 H new ATOM 0 HA LEU A 45 1.914 -2.824 -8.984 1.00 53.21 H new ATOM 0 HB2 LEU A 45 4.795 -3.605 -8.577 1.00 22.22 H new ATOM 0 HB3 LEU A 45 3.345 -4.422 -8.027 1.00 22.22 H new ATOM 0 HG LEU A 45 4.404 -4.335 -10.865 1.00 31.35 H new ATOM 0 HD11 LEU A 45 4.688 -6.762 -10.542 1.00 64.24 H new ATOM 0 HD12 LEU A 45 5.646 -5.824 -9.372 1.00 64.24 H new ATOM 0 HD13 LEU A 45 4.128 -6.599 -8.861 1.00 64.24 H new ATOM 0 HD21 LEU A 45 2.556 -5.873 -11.409 1.00 2.53 H new ATOM 0 HD22 LEU A 45 1.913 -5.676 -9.762 1.00 2.53 H new ATOM 0 HD23 LEU A 45 1.957 -4.286 -10.871 1.00 2.53 H new ATOM 711 N GLN A 46 2.396 -1.187 -7.208 1.00 41.30 N ATOM 712 CA GLN A 46 2.633 -0.199 -6.163 1.00 44.20 C ATOM 713 C GLN A 46 1.921 -0.590 -4.872 1.00 50.54 C ATOM 714 O GLN A 46 0.979 -1.382 -4.887 1.00 12.04 O ATOM 715 CB GLN A 46 2.163 1.182 -6.621 1.00 15.33 C ATOM 716 CG GLN A 46 2.575 1.525 -8.044 1.00 5.23 C ATOM 717 CD GLN A 46 1.984 2.836 -8.524 1.00 34.24 C ATOM 718 OE1 GLN A 46 2.703 3.809 -8.749 1.00 53.14 O ATOM 719 NE2 GLN A 46 0.665 2.868 -8.681 1.00 65.25 N ATOM 0 H GLN A 46 1.445 -1.555 -7.233 1.00 41.30 H new ATOM 0 HA GLN A 46 3.705 -0.164 -5.968 1.00 44.20 H new ATOM 0 HB2 GLN A 46 1.077 1.231 -6.545 1.00 15.33 H new ATOM 0 HB3 GLN A 46 2.564 1.936 -5.944 1.00 15.33 H new ATOM 0 HG2 GLN A 46 3.662 1.579 -8.100 1.00 5.23 H new ATOM 0 HG3 GLN A 46 2.261 0.723 -8.712 1.00 5.23 H new ATOM 0 HE21 GLN A 46 0.107 2.037 -8.483 1.00 65.25 H new ATOM 0 HE22 GLN A 46 0.210 3.723 -9.000 1.00 65.25 H new ATOM 728 N CYS A 47 2.377 -0.029 -3.757 1.00 11.21 N ATOM 729 CA CYS A 47 1.784 -0.319 -2.457 1.00 61.03 C ATOM 730 C CYS A 47 0.709 0.706 -2.109 1.00 71.51 C ATOM 731 O CYS A 47 1.008 1.871 -1.849 1.00 23.35 O ATOM 732 CB CYS A 47 2.864 -0.331 -1.372 1.00 52.04 C ATOM 733 SG CYS A 47 2.327 -1.074 0.202 1.00 64.33 S ATOM 0 H CYS A 47 3.156 0.629 -3.728 1.00 11.21 H new ATOM 0 HA CYS A 47 1.319 -1.304 -2.509 1.00 61.03 H new ATOM 0 HB2 CYS A 47 3.731 -0.878 -1.743 1.00 52.04 H new ATOM 0 HB3 CYS A 47 3.189 0.693 -1.186 1.00 52.04 H new ATOM 738 N ILE A 48 -0.544 0.262 -2.106 1.00 43.24 N ATOM 739 CA ILE A 48 -1.664 1.140 -1.789 1.00 3.20 C ATOM 740 C ILE A 48 -2.141 0.925 -0.357 1.00 11.35 C ATOM 741 O ILE A 48 -2.087 -0.188 0.168 1.00 14.51 O ATOM 742 CB ILE A 48 -2.845 0.916 -2.751 1.00 50.21 C ATOM 743 CG1 ILE A 48 -2.379 1.038 -4.203 1.00 41.24 C ATOM 744 CG2 ILE A 48 -3.960 1.910 -2.462 1.00 11.15 C ATOM 745 CD1 ILE A 48 -2.125 -0.295 -4.871 1.00 61.33 C ATOM 0 H ILE A 48 -0.809 -0.700 -2.319 1.00 43.24 H new ATOM 0 HA ILE A 48 -1.305 2.163 -1.901 1.00 3.20 H new ATOM 0 HB ILE A 48 -3.233 -0.091 -2.597 1.00 50.21 H new ATOM 0 HG12 ILE A 48 -3.132 1.583 -4.773 1.00 41.24 H new ATOM 0 HG13 ILE A 48 -1.465 1.631 -4.234 1.00 41.24 H new ATOM 0 HG21 ILE A 48 -4.788 1.739 -3.150 1.00 11.15 H new ATOM 0 HG22 ILE A 48 -4.307 1.779 -1.437 1.00 11.15 H new ATOM 0 HG23 ILE A 48 -3.585 2.925 -2.591 1.00 11.15 H new ATOM 0 HD11 ILE A 48 -1.798 -0.131 -5.898 1.00 61.33 H new ATOM 0 HD12 ILE A 48 -1.351 -0.834 -4.325 1.00 61.33 H new ATOM 0 HD13 ILE A 48 -3.043 -0.882 -4.872 1.00 61.33 H new ATOM 757 N CYS A 49 -2.610 1.999 0.272 1.00 74.11 N ATOM 758 CA CYS A 49 -3.100 1.929 1.644 1.00 41.45 C ATOM 759 C CYS A 49 -4.574 2.317 1.715 1.00 64.43 C ATOM 760 O CYS A 49 -5.066 3.084 0.887 1.00 30.53 O ATOM 761 CB CYS A 49 -2.275 2.847 2.548 1.00 71.15 C ATOM 762 SG CYS A 49 -0.478 2.747 2.269 1.00 73.04 S ATOM 0 H CYS A 49 -2.661 2.928 -0.147 1.00 74.11 H new ATOM 0 HA CYS A 49 -2.996 0.900 1.990 1.00 41.45 H new ATOM 0 HB2 CYS A 49 -2.599 3.876 2.395 1.00 71.15 H new ATOM 0 HB3 CYS A 49 -2.485 2.598 3.588 1.00 71.15 H new ATOM 767 N ASP A 50 -5.272 1.782 2.710 1.00 35.01 N ATOM 768 CA ASP A 50 -6.690 2.072 2.892 1.00 3.12 C ATOM 769 C ASP A 50 -6.993 2.413 4.348 1.00 73.32 C ATOM 770 O ASP A 50 -6.622 1.672 5.259 1.00 41.52 O ATOM 771 CB ASP A 50 -7.538 0.880 2.447 1.00 74.12 C ATOM 772 CG ASP A 50 -8.773 1.303 1.677 1.00 60.32 C ATOM 773 OD1 ASP A 50 -9.568 2.098 2.221 1.00 31.32 O ATOM 774 OD2 ASP A 50 -8.947 0.838 0.530 1.00 22.53 O ATOM 0 H ASP A 50 -4.879 1.145 3.403 1.00 35.01 H new ATOM 0 HA ASP A 50 -6.940 2.936 2.276 1.00 3.12 H new ATOM 0 HB2 ASP A 50 -6.934 0.220 1.824 1.00 74.12 H new ATOM 0 HB3 ASP A 50 -7.839 0.305 3.323 1.00 74.12 H new ATOM 779 N TYR A 51 -7.668 3.537 4.559 1.00 40.33 N ATOM 780 CA TYR A 51 -8.017 3.977 5.904 1.00 32.25 C ATOM 781 C TYR A 51 -9.529 4.123 6.055 1.00 41.15 C ATOM 782 O TYR A 51 -10.165 4.890 5.330 1.00 14.15 O ATOM 783 CB TYR A 51 -7.331 5.307 6.222 1.00 34.13 C ATOM 784 CG TYR A 51 -7.435 5.709 7.677 1.00 72.03 C ATOM 785 CD1 TYR A 51 -7.246 4.777 8.690 1.00 21.43 C ATOM 786 CD2 TYR A 51 -7.722 7.020 8.037 1.00 75.33 C ATOM 787 CE1 TYR A 51 -7.341 5.139 10.020 1.00 60.12 C ATOM 788 CE2 TYR A 51 -7.817 7.391 9.363 1.00 0.24 C ATOM 789 CZ TYR A 51 -7.626 6.448 10.351 1.00 32.23 C ATOM 790 OH TYR A 51 -7.721 6.814 11.675 1.00 30.31 O ATOM 0 H TYR A 51 -7.984 4.160 3.816 1.00 40.33 H new ATOM 0 HA TYR A 51 -7.671 3.220 6.608 1.00 32.25 H new ATOM 0 HB2 TYR A 51 -6.279 5.238 5.947 1.00 34.13 H new ATOM 0 HB3 TYR A 51 -7.771 6.090 5.605 1.00 34.13 H new ATOM 0 HD1 TYR A 51 -7.021 3.752 8.433 1.00 21.43 H new ATOM 0 HD2 TYR A 51 -7.873 7.761 7.266 1.00 75.33 H new ATOM 0 HE1 TYR A 51 -7.193 4.402 10.796 1.00 60.12 H new ATOM 0 HE2 TYR A 51 -8.040 8.415 9.626 1.00 0.24 H new ATOM 0 HH TYR A 51 -7.926 7.770 11.736 1.00 30.31 H new ATOM 800 N CYS A 52 -10.097 3.383 6.999 1.00 33.15 N ATOM 801 CA CYS A 52 -11.533 3.427 7.247 1.00 50.50 C ATOM 802 C CYS A 52 -11.845 4.260 8.488 1.00 70.32 C ATOM 803 O CYS A 52 -11.170 4.145 9.510 1.00 64.12 O ATOM 804 CB CYS A 52 -12.087 2.012 7.417 1.00 61.11 C ATOM 805 SG CYS A 52 -12.268 1.092 5.854 1.00 52.31 S ATOM 0 H CYS A 52 -9.584 2.744 7.607 1.00 33.15 H new ATOM 0 HA CYS A 52 -12.011 3.895 6.386 1.00 50.50 H new ATOM 0 HB2 CYS A 52 -11.428 1.453 8.081 1.00 61.11 H new ATOM 0 HB3 CYS A 52 -13.059 2.070 7.907 1.00 61.11 H new ATOM 0 HG CYS A 52 -12.741 -0.094 6.101 1.00 52.31 H new