USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 436 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 32 THR OG1 : rot 132:sc= 1.39 USER MOD Set 1.2: A 34 SER OG : rot 180:sc= 0.975 USER MOD Set 2.1: A 3 GLN : amide:sc= 0.0933 K(o=-0.27,f=-2.9) USER MOD Set 2.2: A 20 GLN : amide:sc= -0.359 K(o=-0.27,f=-2.9) USER MOD Set 3.1: A 1 ALA N :NH3+ 154:sc= -0.0522 (180deg=-0.847) USER MOD Set 3.2: A 16 HIS : no HE2:sc= 0.108 K(o=0.056,f=-1.7) USER MOD Single : A 5 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.056) USER MOD Single : A 11 SER OG : rot 59:sc= 1.47 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.169 (180deg=-0.577) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0247) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.646 K(o=0.65,f=-0.041) USER MOD Single : A 37 LYS NZ :NH3+ -131:sc= 0.407 (180deg=-0.93) USER MOD Single : A 40 GLN : amide:sc= -0.877 X(o=-0.88,f=-0.87) USER MOD Single : A 44 ASN : amide:sc= 0.246 K(o=0.25,f=-7.7!) USER MOD Single : A 47 THR OG1 : rot -31:sc= 0.354 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.989 -1.108 -4.960 1.00 0.00 N ATOM 2 CA ALA A 1 -10.463 -2.451 -5.248 1.00 0.00 C ATOM 3 C ALA A 1 -11.587 -3.393 -5.671 1.00 0.00 C ATOM 4 O ALA A 1 -12.615 -3.467 -5.000 1.00 0.00 O ATOM 5 CB ALA A 1 -9.710 -3.023 -4.043 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.361 -0.626 -4.286 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.038 -0.558 -5.841 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.941 -1.189 -4.549 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.758 -2.360 -6.074 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.333 -4.016 -4.287 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.874 -2.370 -3.793 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.386 -3.091 -3.190 1.00 0.00 H new ATOM 13 N ARG A 2 -11.388 -4.112 -6.781 1.00 0.00 N ATOM 14 CA ARG A 2 -12.341 -5.086 -7.289 1.00 0.00 C ATOM 15 C ARG A 2 -12.068 -6.400 -6.558 1.00 0.00 C ATOM 16 O ARG A 2 -11.355 -7.264 -7.068 1.00 0.00 O ATOM 17 CB ARG A 2 -12.205 -5.216 -8.816 1.00 0.00 C ATOM 18 CG ARG A 2 -12.855 -4.056 -9.590 1.00 0.00 C ATOM 19 CD ARG A 2 -12.195 -2.693 -9.343 1.00 0.00 C ATOM 20 NE ARG A 2 -12.782 -1.641 -10.182 1.00 0.00 N ATOM 21 CZ ARG A 2 -12.492 -1.416 -11.474 1.00 0.00 C ATOM 22 NH1 ARG A 2 -11.622 -2.194 -12.134 1.00 0.00 N ATOM 23 NH2 ARG A 2 -13.082 -0.396 -12.112 1.00 0.00 N ATOM 0 H ARG A 2 -10.548 -4.028 -7.354 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.371 -4.779 -7.105 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.148 -5.268 -9.076 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.658 -6.155 -9.135 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -12.817 -4.278 -10.656 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.908 -3.994 -9.314 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -12.303 -2.422 -8.293 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.126 -2.765 -9.545 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.470 -1.027 -9.746 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.168 -2.972 -11.655 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.414 -2.008 -13.115 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.744 0.201 -11.616 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.869 -0.216 -13.093 1.00 0.00 H new ATOM 37 N GLN A 3 -12.620 -6.526 -5.345 1.00 0.00 N ATOM 38 CA GLN A 3 -12.344 -7.628 -4.436 1.00 0.00 C ATOM 39 C GLN A 3 -13.060 -8.907 -4.877 1.00 0.00 C ATOM 40 O GLN A 3 -14.072 -9.291 -4.293 1.00 0.00 O ATOM 41 CB GLN A 3 -12.729 -7.248 -2.998 1.00 0.00 C ATOM 42 CG GLN A 3 -11.925 -6.050 -2.476 1.00 0.00 C ATOM 43 CD GLN A 3 -12.188 -5.800 -0.992 1.00 0.00 C ATOM 44 OE1 GLN A 3 -12.240 -6.738 -0.202 1.00 0.00 O ATOM 45 NE2 GLN A 3 -12.340 -4.538 -0.593 1.00 0.00 N ATOM 0 H GLN A 3 -13.282 -5.848 -4.968 1.00 0.00 H new ATOM 0 HA GLN A 3 -11.273 -7.828 -4.463 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -13.793 -7.013 -2.959 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -12.567 -8.104 -2.343 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -10.861 -6.229 -2.632 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -12.186 -5.159 -3.047 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.292 -3.779 -1.273 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.505 -4.331 0.392 1.00 0.00 H new ATOM 54 N GLU A 4 -12.503 -9.591 -5.883 1.00 0.00 N ATOM 55 CA GLU A 4 -12.919 -10.929 -6.296 1.00 0.00 C ATOM 56 C GLU A 4 -12.238 -11.988 -5.414 1.00 0.00 C ATOM 57 O GLU A 4 -11.798 -13.030 -5.898 1.00 0.00 O ATOM 58 CB GLU A 4 -12.629 -11.119 -7.795 1.00 0.00 C ATOM 59 CG GLU A 4 -11.154 -10.912 -8.175 1.00 0.00 C ATOM 60 CD GLU A 4 -10.932 -11.194 -9.657 1.00 0.00 C ATOM 61 OE1 GLU A 4 -11.091 -10.239 -10.449 1.00 0.00 O ATOM 62 OE2 GLU A 4 -10.610 -12.359 -9.974 1.00 0.00 O ATOM 0 H GLU A 4 -11.735 -9.219 -6.442 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.993 -11.050 -6.158 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.932 -12.124 -8.089 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.242 -10.421 -8.365 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.855 -9.889 -7.946 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.524 -11.570 -7.577 1.00 0.00 H new ATOM 69 N ASN A 5 -12.139 -11.697 -4.112 1.00 0.00 N ATOM 70 CA ASN A 5 -11.409 -12.461 -3.115 1.00 0.00 C ATOM 71 C ASN A 5 -12.095 -12.259 -1.757 1.00 0.00 C ATOM 72 O ASN A 5 -12.786 -11.255 -1.581 1.00 0.00 O ATOM 73 CB ASN A 5 -9.944 -11.997 -3.115 1.00 0.00 C ATOM 74 CG ASN A 5 -9.804 -10.479 -3.008 1.00 0.00 C ATOM 75 OD1 ASN A 5 -9.556 -9.806 -4.005 1.00 0.00 O ATOM 76 ND2 ASN A 5 -9.962 -9.931 -1.804 1.00 0.00 N ATOM 0 H ASN A 5 -12.594 -10.876 -3.712 1.00 0.00 H new ATOM 0 HA ASN A 5 -11.413 -13.528 -3.336 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.419 -12.465 -2.282 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.459 -12.338 -4.030 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.878 -8.921 -1.688 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.167 -10.521 -0.998 1.00 0.00 H new ATOM 83 N PRO A 6 -11.933 -13.183 -0.794 1.00 0.00 N ATOM 84 CA PRO A 6 -12.626 -13.137 0.487 1.00 0.00 C ATOM 85 C PRO A 6 -11.985 -12.119 1.441 1.00 0.00 C ATOM 86 O PRO A 6 -11.317 -12.491 2.404 1.00 0.00 O ATOM 87 CB PRO A 6 -12.563 -14.574 1.018 1.00 0.00 C ATOM 88 CG PRO A 6 -11.235 -15.082 0.461 1.00 0.00 C ATOM 89 CD PRO A 6 -11.183 -14.425 -0.918 1.00 0.00 C ATOM 0 HA PRO A 6 -13.658 -12.799 0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.583 -14.604 2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.404 -15.172 0.667 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -10.392 -14.784 1.085 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -11.212 -16.170 0.394 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.154 -14.232 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -11.622 -15.073 -1.677 1.00 0.00 H new ATOM 97 N CYS A 7 -12.213 -10.827 1.174 1.00 0.00 N ATOM 98 CA CYS A 7 -11.844 -9.714 2.037 1.00 0.00 C ATOM 99 C CYS A 7 -13.010 -8.725 2.112 1.00 0.00 C ATOM 100 O CYS A 7 -13.965 -8.828 1.343 1.00 0.00 O ATOM 101 CB CYS A 7 -10.595 -9.031 1.480 1.00 0.00 C ATOM 102 SG CYS A 7 -9.073 -10.007 1.518 1.00 0.00 S ATOM 0 H CYS A 7 -12.677 -10.524 0.318 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.625 -10.077 3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.793 -8.743 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -10.427 -8.111 2.041 1.00 0.00 H new ATOM 107 N GLY A 8 -12.924 -7.771 3.048 1.00 0.00 N ATOM 108 CA GLY A 8 -13.939 -6.760 3.296 1.00 0.00 C ATOM 109 C GLY A 8 -13.483 -5.374 2.830 1.00 0.00 C ATOM 110 O GLY A 8 -12.348 -5.204 2.384 1.00 0.00 O ATOM 0 H GLY A 8 -12.119 -7.686 3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -14.859 -7.033 2.779 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -14.169 -6.729 4.361 1.00 0.00 H new ATOM 114 N PRO A 9 -14.368 -4.371 2.932 1.00 0.00 N ATOM 115 CA PRO A 9 -14.101 -3.009 2.509 1.00 0.00 C ATOM 116 C PRO A 9 -13.144 -2.321 3.479 1.00 0.00 C ATOM 117 O PRO A 9 -13.409 -2.242 4.677 1.00 0.00 O ATOM 118 CB PRO A 9 -15.464 -2.320 2.461 1.00 0.00 C ATOM 119 CG PRO A 9 -16.291 -3.086 3.493 1.00 0.00 C ATOM 120 CD PRO A 9 -15.729 -4.507 3.422 1.00 0.00 C ATOM 0 HA PRO A 9 -13.613 -2.969 1.535 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -15.388 -1.262 2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -15.908 -2.379 1.467 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.181 -2.661 4.491 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.354 -3.063 3.252 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.746 -4.983 4.402 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.324 -5.130 2.755 1.00 0.00 H new ATOM 128 N CYS A 10 -12.027 -1.828 2.938 1.00 0.00 N ATOM 129 CA CYS A 10 -10.989 -1.138 3.692 1.00 0.00 C ATOM 130 C CYS A 10 -11.360 0.333 3.880 1.00 0.00 C ATOM 131 O CYS A 10 -11.254 0.860 4.986 1.00 0.00 O ATOM 132 CB CYS A 10 -9.645 -1.311 2.980 1.00 0.00 C ATOM 133 SG CYS A 10 -9.002 -3.001 3.101 1.00 0.00 S ATOM 0 H CYS A 10 -11.819 -1.901 1.942 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.900 -1.573 4.687 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.758 -1.044 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.920 -0.619 3.408 1.00 0.00 H new ATOM 138 N SER A 11 -11.814 0.985 2.804 1.00 0.00 N ATOM 139 CA SER A 11 -12.390 2.322 2.856 1.00 0.00 C ATOM 140 C SER A 11 -13.839 2.232 3.342 1.00 0.00 C ATOM 141 O SER A 11 -14.378 1.139 3.511 1.00 0.00 O ATOM 142 CB SER A 11 -12.330 2.952 1.460 1.00 0.00 C ATOM 143 OG SER A 11 -12.570 4.341 1.510 1.00 0.00 O ATOM 0 H SER A 11 -11.789 0.589 1.864 1.00 0.00 H new ATOM 0 HA SER A 11 -11.826 2.945 3.549 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.351 2.766 1.017 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.068 2.477 0.813 1.00 0.00 H new ATOM 0 HG SER A 11 -11.906 4.767 2.091 1.00 0.00 H new ATOM 149 N GLU A 12 -14.479 3.389 3.537 1.00 0.00 N ATOM 150 CA GLU A 12 -15.902 3.457 3.842 1.00 0.00 C ATOM 151 C GLU A 12 -16.707 2.953 2.641 1.00 0.00 C ATOM 152 O GLU A 12 -17.710 2.264 2.815 1.00 0.00 O ATOM 153 CB GLU A 12 -16.323 4.892 4.186 1.00 0.00 C ATOM 154 CG GLU A 12 -15.467 5.529 5.290 1.00 0.00 C ATOM 155 CD GLU A 12 -15.852 6.990 5.506 1.00 0.00 C ATOM 156 OE1 GLU A 12 -15.643 7.777 4.556 1.00 0.00 O ATOM 157 OE2 GLU A 12 -16.345 7.296 6.613 1.00 0.00 O ATOM 0 H GLU A 12 -14.022 4.300 3.487 1.00 0.00 H new ATOM 0 HA GLU A 12 -16.101 2.827 4.709 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -16.261 5.506 3.288 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -17.367 4.891 4.500 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -15.595 4.974 6.220 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.413 5.463 5.021 1.00 0.00 H new ATOM 164 N ARG A 13 -16.259 3.308 1.428 1.00 0.00 N ATOM 165 CA ARG A 13 -16.922 2.964 0.181 1.00 0.00 C ATOM 166 C ARG A 13 -15.880 2.811 -0.931 1.00 0.00 C ATOM 167 O ARG A 13 -15.686 1.715 -1.452 1.00 0.00 O ATOM 168 CB ARG A 13 -17.955 4.053 -0.144 1.00 0.00 C ATOM 169 CG ARG A 13 -18.742 3.755 -1.428 1.00 0.00 C ATOM 170 CD ARG A 13 -19.567 4.977 -1.844 1.00 0.00 C ATOM 171 NE ARG A 13 -18.693 6.071 -2.288 1.00 0.00 N ATOM 172 CZ ARG A 13 -19.071 7.349 -2.457 1.00 0.00 C ATOM 173 NH1 ARG A 13 -20.339 7.726 -2.243 1.00 0.00 N ATOM 174 NH2 ARG A 13 -18.167 8.257 -2.848 1.00 0.00 N ATOM 0 H ARG A 13 -15.408 3.853 1.294 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.444 2.012 0.271 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.650 4.150 0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -17.447 5.012 -0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.054 3.483 -2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -19.400 2.901 -1.269 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -20.251 4.703 -2.647 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -20.178 5.311 -1.006 1.00 0.00 H new ATOM 0 HE ARG A 13 -17.719 5.841 -2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -21.032 7.039 -1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -20.611 8.700 -2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.201 7.976 -3.015 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.445 9.230 -2.979 1.00 0.00 H new ATOM 188 N ARG A 14 -15.225 3.915 -1.305 1.00 0.00 N ATOM 189 CA ARG A 14 -14.337 3.983 -2.455 1.00 0.00 C ATOM 190 C ARG A 14 -12.899 3.599 -2.095 1.00 0.00 C ATOM 191 O ARG A 14 -12.030 4.457 -1.961 1.00 0.00 O ATOM 192 CB ARG A 14 -14.483 5.330 -3.192 1.00 0.00 C ATOM 193 CG ARG A 14 -14.095 6.642 -2.484 1.00 0.00 C ATOM 194 CD ARG A 14 -14.961 7.031 -1.279 1.00 0.00 C ATOM 195 NE ARG A 14 -14.387 6.559 -0.011 1.00 0.00 N ATOM 196 CZ ARG A 14 -14.823 6.940 1.200 1.00 0.00 C ATOM 197 NH1 ARG A 14 -15.925 7.690 1.334 1.00 0.00 N ATOM 198 NH2 ARG A 14 -14.145 6.575 2.294 1.00 0.00 N ATOM 0 H ARG A 14 -15.303 4.799 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 14 -14.645 3.225 -3.176 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -13.890 5.266 -4.104 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -15.526 5.422 -3.496 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -13.060 6.562 -2.153 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -14.135 7.452 -3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -15.070 8.115 -1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -15.961 6.614 -1.402 1.00 0.00 H new ATOM 0 HE ARG A 14 -13.609 5.901 -0.054 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -16.448 7.981 0.508 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -16.241 7.970 2.262 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.301 6.010 2.206 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -14.472 6.862 3.216 1.00 0.00 H new ATOM 212 N LYS A 15 -12.644 2.288 -1.970 1.00 0.00 N ATOM 213 CA LYS A 15 -11.298 1.750 -1.773 1.00 0.00 C ATOM 214 C LYS A 15 -10.515 1.570 -3.083 1.00 0.00 C ATOM 215 O LYS A 15 -9.503 0.875 -3.105 1.00 0.00 O ATOM 216 CB LYS A 15 -11.305 0.504 -0.866 1.00 0.00 C ATOM 217 CG LYS A 15 -11.651 -0.860 -1.493 1.00 0.00 C ATOM 218 CD LYS A 15 -13.039 -1.009 -2.139 1.00 0.00 C ATOM 219 CE LYS A 15 -14.177 -1.330 -1.159 1.00 0.00 C ATOM 220 NZ LYS A 15 -14.291 -0.363 -0.057 1.00 0.00 N ATOM 0 H LYS A 15 -13.370 1.573 -2.003 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.733 2.509 -1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.318 0.419 -0.412 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.013 0.686 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.901 -1.082 -2.252 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.556 -1.621 -0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -13.281 -0.085 -2.664 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.992 -1.798 -2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.120 -1.359 -1.706 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.019 -2.325 -0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -15.203 -0.492 0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.517 -0.516 0.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.234 0.604 -0.436 1.00 0.00 H new ATOM 234 N HIS A 16 -10.950 2.212 -4.175 1.00 0.00 N ATOM 235 CA HIS A 16 -10.216 2.247 -5.436 1.00 0.00 C ATOM 236 C HIS A 16 -8.932 3.073 -5.308 1.00 0.00 C ATOM 237 O HIS A 16 -7.966 2.818 -6.023 1.00 0.00 O ATOM 238 CB HIS A 16 -11.128 2.773 -6.549 1.00 0.00 C ATOM 239 CG HIS A 16 -12.244 1.812 -6.873 1.00 0.00 C ATOM 240 ND1 HIS A 16 -13.421 1.754 -6.141 1.00 0.00 N ATOM 241 CD2 HIS A 16 -12.359 0.825 -7.823 1.00 0.00 C ATOM 242 CE1 HIS A 16 -14.167 0.765 -6.664 1.00 0.00 C ATOM 243 NE2 HIS A 16 -13.575 0.160 -7.696 1.00 0.00 N ATOM 0 H HIS A 16 -11.831 2.725 -4.203 1.00 0.00 H new ATOM 0 HA HIS A 16 -9.909 1.234 -5.697 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -11.552 3.731 -6.247 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -10.536 2.955 -7.446 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -13.673 2.350 -5.353 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.609 0.597 -8.566 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -15.142 0.489 -6.289 1.00 0.00 H new ATOM 251 N LEU A 17 -8.912 4.038 -4.380 1.00 0.00 N ATOM 252 CA LEU A 17 -7.724 4.803 -4.026 1.00 0.00 C ATOM 253 C LEU A 17 -6.703 3.943 -3.262 1.00 0.00 C ATOM 254 O LEU A 17 -5.574 4.387 -3.054 1.00 0.00 O ATOM 255 CB LEU A 17 -8.132 6.024 -3.183 1.00 0.00 C ATOM 256 CG LEU A 17 -8.890 7.147 -3.919 1.00 0.00 C ATOM 257 CD1 LEU A 17 -8.061 7.767 -5.050 1.00 0.00 C ATOM 258 CD2 LEU A 17 -10.273 6.735 -4.438 1.00 0.00 C ATOM 0 H LEU A 17 -9.739 4.309 -3.848 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.245 5.137 -4.946 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.754 5.676 -2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.231 6.452 -2.744 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.057 7.905 -3.153 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.639 8.552 -5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.145 8.192 -4.639 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.808 6.998 -5.780 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.739 7.581 -4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.167 5.908 -5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.898 6.423 -3.601 1.00 0.00 H new ATOM 270 N PHE A 18 -7.088 2.728 -2.839 1.00 0.00 N ATOM 271 CA PHE A 18 -6.259 1.820 -2.064 1.00 0.00 C ATOM 272 C PHE A 18 -5.831 0.637 -2.930 1.00 0.00 C ATOM 273 O PHE A 18 -6.579 0.190 -3.798 1.00 0.00 O ATOM 274 CB PHE A 18 -7.025 1.287 -0.839 1.00 0.00 C ATOM 275 CG PHE A 18 -7.454 2.283 0.231 1.00 0.00 C ATOM 276 CD1 PHE A 18 -8.379 3.306 -0.064 1.00 0.00 C ATOM 277 CD2 PHE A 18 -7.128 2.024 1.577 1.00 0.00 C ATOM 278 CE1 PHE A 18 -8.956 4.066 0.967 1.00 0.00 C ATOM 279 CE2 PHE A 18 -7.727 2.765 2.611 1.00 0.00 C ATOM 280 CZ PHE A 18 -8.636 3.792 2.307 1.00 0.00 C ATOM 0 H PHE A 18 -8.014 2.349 -3.038 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.382 2.372 -1.725 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.920 0.781 -1.200 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.403 0.531 -0.360 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.646 3.507 -1.091 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.413 1.251 1.816 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -9.646 4.862 0.729 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.488 2.544 3.641 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.087 4.369 3.101 1.00 0.00 H new ATOM 290 N VAL A 19 -4.626 0.125 -2.659 1.00 0.00 N ATOM 291 CA VAL A 19 -4.119 -1.133 -3.183 1.00 0.00 C ATOM 292 C VAL A 19 -4.304 -2.169 -2.073 1.00 0.00 C ATOM 293 O VAL A 19 -4.160 -1.835 -0.897 1.00 0.00 O ATOM 294 CB VAL A 19 -2.650 -1.003 -3.630 1.00 0.00 C ATOM 295 CG1 VAL A 19 -2.558 -0.133 -4.889 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.724 -0.432 -2.547 1.00 0.00 C ATOM 0 H VAL A 19 -3.960 0.596 -2.047 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.662 -1.439 -4.077 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.306 -2.017 -3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.516 -0.047 -5.197 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.137 -0.591 -5.691 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.956 0.859 -4.676 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.707 -0.370 -2.934 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.066 0.563 -2.264 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.741 -1.084 -1.673 1.00 0.00 H new ATOM 306 N GLN A 20 -4.655 -3.407 -2.442 1.00 0.00 N ATOM 307 CA GLN A 20 -5.074 -4.441 -1.505 1.00 0.00 C ATOM 308 C GLN A 20 -4.486 -5.793 -1.898 1.00 0.00 C ATOM 309 O GLN A 20 -4.529 -6.170 -3.067 1.00 0.00 O ATOM 310 CB GLN A 20 -6.607 -4.488 -1.481 1.00 0.00 C ATOM 311 CG GLN A 20 -7.144 -5.609 -0.579 1.00 0.00 C ATOM 312 CD GLN A 20 -8.657 -5.523 -0.385 1.00 0.00 C ATOM 313 OE1 GLN A 20 -9.272 -4.496 -0.661 1.00 0.00 O ATOM 314 NE2 GLN A 20 -9.266 -6.609 0.092 1.00 0.00 N ATOM 0 H GLN A 20 -4.654 -3.717 -3.414 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.706 -4.207 -0.506 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -6.992 -3.529 -1.133 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.979 -4.632 -2.495 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.890 -6.576 -1.014 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.652 -5.558 0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.723 -7.444 0.310 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.275 -6.605 0.239 1.00 0.00 H new ATOM 323 N ASP A 21 -3.962 -6.526 -0.907 1.00 0.00 N ATOM 324 CA ASP A 21 -3.534 -7.904 -1.084 1.00 0.00 C ATOM 325 C ASP A 21 -4.780 -8.796 -1.011 1.00 0.00 C ATOM 326 O ASP A 21 -5.502 -8.727 -0.018 1.00 0.00 O ATOM 327 CB ASP A 21 -2.526 -8.273 0.010 1.00 0.00 C ATOM 328 CG ASP A 21 -1.937 -9.665 -0.212 1.00 0.00 C ATOM 329 OD1 ASP A 21 -2.682 -10.645 0.002 1.00 0.00 O ATOM 330 OD2 ASP A 21 -0.749 -9.726 -0.595 1.00 0.00 O ATOM 0 H ASP A 21 -3.826 -6.171 0.040 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.044 -8.041 -2.048 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.723 -7.536 0.028 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.015 -8.236 0.983 1.00 0.00 H new ATOM 335 N PRO A 22 -5.060 -9.625 -2.029 1.00 0.00 N ATOM 336 CA PRO A 22 -6.295 -10.394 -2.105 1.00 0.00 C ATOM 337 C PRO A 22 -6.359 -11.526 -1.073 1.00 0.00 C ATOM 338 O PRO A 22 -7.455 -11.937 -0.697 1.00 0.00 O ATOM 339 CB PRO A 22 -6.349 -10.927 -3.539 1.00 0.00 C ATOM 340 CG PRO A 22 -4.877 -11.032 -3.934 1.00 0.00 C ATOM 341 CD PRO A 22 -4.245 -9.843 -3.212 1.00 0.00 C ATOM 0 HA PRO A 22 -7.157 -9.769 -1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.848 -11.895 -3.589 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.895 -10.252 -4.198 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.439 -11.978 -3.615 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.743 -10.967 -5.014 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.210 -10.054 -2.942 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.234 -8.958 -3.849 1.00 0.00 H new ATOM 349 N GLN A 23 -5.207 -12.030 -0.612 1.00 0.00 N ATOM 350 CA GLN A 23 -5.133 -13.180 0.281 1.00 0.00 C ATOM 351 C GLN A 23 -5.194 -12.736 1.743 1.00 0.00 C ATOM 352 O GLN A 23 -5.940 -13.321 2.527 1.00 0.00 O ATOM 353 CB GLN A 23 -3.838 -13.961 0.021 1.00 0.00 C ATOM 354 CG GLN A 23 -3.800 -14.547 -1.395 1.00 0.00 C ATOM 355 CD GLN A 23 -2.529 -15.359 -1.626 1.00 0.00 C ATOM 356 OE1 GLN A 23 -2.579 -16.581 -1.738 1.00 0.00 O ATOM 357 NE2 GLN A 23 -1.382 -14.680 -1.701 1.00 0.00 N ATOM 0 H GLN A 23 -4.295 -11.643 -0.854 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.988 -13.827 0.083 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.981 -13.302 0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.747 -14.766 0.750 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.673 -15.181 -1.552 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.857 -13.741 -2.126 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.383 -13.665 -1.603 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -0.505 -15.176 -1.857 1.00 0.00 H new ATOM 366 N THR A 24 -4.413 -11.713 2.108 1.00 0.00 N ATOM 367 CA THR A 24 -4.243 -11.278 3.490 1.00 0.00 C ATOM 368 C THR A 24 -5.120 -10.069 3.824 1.00 0.00 C ATOM 369 O THR A 24 -5.233 -9.718 4.997 1.00 0.00 O ATOM 370 CB THR A 24 -2.765 -10.946 3.748 1.00 0.00 C ATOM 371 OG1 THR A 24 -2.359 -9.869 2.930 1.00 0.00 O ATOM 372 CG2 THR A 24 -1.857 -12.153 3.486 1.00 0.00 C ATOM 0 H THR A 24 -3.876 -11.160 1.440 1.00 0.00 H new ATOM 0 HA THR A 24 -4.558 -12.096 4.138 1.00 0.00 H new ATOM 0 HB THR A 24 -2.671 -10.671 4.798 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.416 -9.664 3.103 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.820 -11.877 3.680 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.143 -12.973 4.144 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.961 -12.468 2.448 1.00 0.00 H new ATOM 380 N CYS A 25 -5.730 -9.428 2.815 1.00 0.00 N ATOM 381 CA CYS A 25 -6.572 -8.246 2.970 1.00 0.00 C ATOM 382 C CYS A 25 -5.771 -7.039 3.470 1.00 0.00 C ATOM 383 O CYS A 25 -6.346 -6.098 4.015 1.00 0.00 O ATOM 384 CB CYS A 25 -7.792 -8.547 3.857 1.00 0.00 C ATOM 385 SG CYS A 25 -8.645 -10.113 3.516 1.00 0.00 S ATOM 0 H CYS A 25 -5.645 -9.731 1.845 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.951 -7.976 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.470 -8.549 4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.508 -7.733 3.747 1.00 0.00 H new ATOM 390 N LYS A 26 -4.446 -7.062 3.276 1.00 0.00 N ATOM 391 CA LYS A 26 -3.549 -5.987 3.658 1.00 0.00 C ATOM 392 C LYS A 26 -3.755 -4.820 2.695 1.00 0.00 C ATOM 393 O LYS A 26 -3.308 -4.882 1.550 1.00 0.00 O ATOM 394 CB LYS A 26 -2.106 -6.510 3.628 1.00 0.00 C ATOM 395 CG LYS A 26 -1.095 -5.431 4.036 1.00 0.00 C ATOM 396 CD LYS A 26 0.337 -5.979 4.113 1.00 0.00 C ATOM 397 CE LYS A 26 0.841 -6.599 2.802 1.00 0.00 C ATOM 398 NZ LYS A 26 0.713 -5.673 1.663 1.00 0.00 N ATOM 0 H LYS A 26 -3.967 -7.850 2.839 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.756 -5.636 4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.016 -7.364 4.300 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.871 -6.867 2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.131 -4.612 3.318 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.377 -5.019 5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.009 -5.171 4.402 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.385 -6.731 4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.886 -6.889 2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.279 -7.509 2.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.127 -6.108 0.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.292 -5.469 1.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.214 -4.787 1.878 1.00 0.00 H new ATOM 412 N CYS A 27 -4.433 -3.767 3.168 1.00 0.00 N ATOM 413 CA CYS A 27 -4.708 -2.561 2.402 1.00 0.00 C ATOM 414 C CYS A 27 -3.728 -1.453 2.770 1.00 0.00 C ATOM 415 O CYS A 27 -3.346 -1.304 3.930 1.00 0.00 O ATOM 416 CB CYS A 27 -6.137 -2.082 2.655 1.00 0.00 C ATOM 417 SG CYS A 27 -7.419 -3.033 1.806 1.00 0.00 S ATOM 0 H CYS A 27 -4.811 -3.736 4.115 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.591 -2.800 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.331 -2.114 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.215 -1.039 2.348 1.00 0.00 H new ATOM 422 N SER A 28 -3.344 -0.672 1.759 1.00 0.00 N ATOM 423 CA SER A 28 -2.592 0.567 1.889 1.00 0.00 C ATOM 424 C SER A 28 -3.143 1.566 0.877 1.00 0.00 C ATOM 425 O SER A 28 -3.615 1.165 -0.184 1.00 0.00 O ATOM 426 CB SER A 28 -1.100 0.303 1.659 1.00 0.00 C ATOM 427 OG SER A 28 -0.355 1.500 1.760 1.00 0.00 O ATOM 0 H SER A 28 -3.560 -0.899 0.788 1.00 0.00 H new ATOM 0 HA SER A 28 -2.698 0.977 2.893 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.737 -0.419 2.391 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.952 -0.140 0.674 1.00 0.00 H new ATOM 0 HG SER A 28 0.594 1.308 1.612 1.00 0.00 H new ATOM 433 N CYS A 29 -3.073 2.863 1.193 1.00 0.00 N ATOM 434 CA CYS A 29 -3.468 3.909 0.261 1.00 0.00 C ATOM 435 C CYS A 29 -2.363 4.143 -0.763 1.00 0.00 C ATOM 436 O CYS A 29 -1.192 4.247 -0.401 1.00 0.00 O ATOM 437 CB CYS A 29 -3.838 5.195 0.998 1.00 0.00 C ATOM 438 SG CYS A 29 -5.397 5.023 1.896 1.00 0.00 S ATOM 0 H CYS A 29 -2.744 3.209 2.094 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.360 3.582 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.043 5.457 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.918 6.014 0.284 1.00 0.00 H new ATOM 443 N LYS A 30 -2.749 4.225 -2.042 1.00 0.00 N ATOM 444 CA LYS A 30 -1.847 4.541 -3.138 1.00 0.00 C ATOM 445 C LYS A 30 -1.469 6.020 -3.030 1.00 0.00 C ATOM 446 O LYS A 30 -0.291 6.369 -2.998 1.00 0.00 O ATOM 447 CB LYS A 30 -2.549 4.200 -4.465 1.00 0.00 C ATOM 448 CG LYS A 30 -1.608 4.027 -5.666 1.00 0.00 C ATOM 449 CD LYS A 30 -0.964 5.335 -6.140 1.00 0.00 C ATOM 450 CE LYS A 30 -0.266 5.129 -7.488 1.00 0.00 C ATOM 451 NZ LYS A 30 0.386 6.368 -7.946 1.00 0.00 N ATOM 0 H LYS A 30 -3.712 4.070 -2.341 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.928 3.956 -3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.119 3.280 -4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.266 4.989 -4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.821 3.321 -5.401 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.166 3.587 -6.493 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.725 6.110 -6.232 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.243 5.682 -5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.477 4.336 -7.398 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.994 4.802 -8.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.850 6.198 -8.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.328 7.117 -8.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.097 6.665 -7.247 1.00 0.00 H new ATOM 465 N ASN A 31 -2.489 6.882 -2.956 1.00 0.00 N ATOM 466 CA ASN A 31 -2.354 8.321 -2.806 1.00 0.00 C ATOM 467 C ASN A 31 -1.800 8.651 -1.417 1.00 0.00 C ATOM 468 O ASN A 31 -2.345 8.184 -0.417 1.00 0.00 O ATOM 469 CB ASN A 31 -3.741 8.939 -3.012 1.00 0.00 C ATOM 470 CG ASN A 31 -3.764 10.455 -2.846 1.00 0.00 C ATOM 471 OD1 ASN A 31 -2.755 11.133 -3.022 1.00 0.00 O ATOM 472 ND2 ASN A 31 -4.939 10.983 -2.504 1.00 0.00 N ATOM 0 H ASN A 31 -3.462 6.579 -3.001 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.657 8.728 -3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.098 8.686 -4.010 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.437 8.493 -2.302 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.028 11.991 -2.378 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.750 10.379 -2.369 1.00 0.00 H new ATOM 479 N THR A 32 -0.723 9.447 -1.361 1.00 0.00 N ATOM 480 CA THR A 32 -0.039 9.818 -0.127 1.00 0.00 C ATOM 481 C THR A 32 -0.261 11.295 0.207 1.00 0.00 C ATOM 482 O THR A 32 -0.604 12.100 -0.659 1.00 0.00 O ATOM 483 CB THR A 32 1.465 9.540 -0.248 1.00 0.00 C ATOM 484 OG1 THR A 32 2.016 10.377 -1.240 1.00 0.00 O ATOM 485 CG2 THR A 32 1.764 8.076 -0.583 1.00 0.00 C ATOM 0 H THR A 32 -0.299 9.856 -2.193 1.00 0.00 H new ATOM 0 HA THR A 32 -0.457 9.214 0.679 1.00 0.00 H new ATOM 0 HB THR A 32 1.918 9.748 0.721 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.830 10.800 -0.896 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.842 7.933 -0.657 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.366 7.434 0.203 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.297 7.818 -1.533 1.00 0.00 H new ATOM 493 N ASP A 33 -0.027 11.647 1.476 1.00 0.00 N ATOM 494 CA ASP A 33 -0.065 13.022 1.952 1.00 0.00 C ATOM 495 C ASP A 33 1.058 13.856 1.338 1.00 0.00 C ATOM 496 O ASP A 33 0.875 15.050 1.128 1.00 0.00 O ATOM 497 CB ASP A 33 0.000 13.038 3.482 1.00 0.00 C ATOM 498 CG ASP A 33 -0.303 14.429 4.034 1.00 0.00 C ATOM 499 OD1 ASP A 33 -1.493 14.811 3.983 1.00 0.00 O ATOM 500 OD2 ASP A 33 0.656 15.085 4.495 1.00 0.00 O ATOM 0 H ASP A 33 0.197 10.971 2.206 1.00 0.00 H new ATOM 0 HA ASP A 33 -1.004 13.476 1.636 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.714 12.320 3.886 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.990 12.722 3.810 1.00 0.00 H new ATOM 505 N SER A 34 2.208 13.240 1.042 1.00 0.00 N ATOM 506 CA SER A 34 3.309 13.897 0.351 1.00 0.00 C ATOM 507 C SER A 34 2.887 14.318 -1.061 1.00 0.00 C ATOM 508 O SER A 34 3.128 15.457 -1.459 1.00 0.00 O ATOM 509 CB SER A 34 4.539 12.982 0.337 1.00 0.00 C ATOM 510 OG SER A 34 4.231 11.715 -0.206 1.00 0.00 O ATOM 0 H SER A 34 2.396 12.266 1.279 1.00 0.00 H new ATOM 0 HA SER A 34 3.578 14.807 0.887 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.334 13.447 -0.247 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.917 12.863 1.352 1.00 0.00 H new ATOM 0 HG SER A 34 5.034 11.154 -0.203 1.00 0.00 H new ATOM 516 N ARG A 35 2.245 13.410 -1.809 1.00 0.00 N ATOM 517 CA ARG A 35 1.713 13.701 -3.134 1.00 0.00 C ATOM 518 C ARG A 35 0.697 14.842 -3.068 1.00 0.00 C ATOM 519 O ARG A 35 0.768 15.764 -3.876 1.00 0.00 O ATOM 520 CB ARG A 35 1.089 12.440 -3.750 1.00 0.00 C ATOM 521 CG ARG A 35 2.116 11.359 -4.129 1.00 0.00 C ATOM 522 CD ARG A 35 2.680 11.517 -5.545 1.00 0.00 C ATOM 523 NE ARG A 35 3.590 12.663 -5.650 1.00 0.00 N ATOM 524 CZ ARG A 35 4.032 13.197 -6.801 1.00 0.00 C ATOM 525 NH1 ARG A 35 3.698 12.657 -7.982 1.00 0.00 N ATOM 526 NH2 ARG A 35 4.813 14.284 -6.767 1.00 0.00 N ATOM 0 H ARG A 35 2.083 12.450 -1.504 1.00 0.00 H new ATOM 0 HA ARG A 35 2.534 14.021 -3.776 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.375 12.017 -3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.527 12.722 -4.641 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.939 11.385 -3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.648 10.379 -4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.209 10.607 -5.828 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.858 11.641 -6.251 1.00 0.00 H new ATOM 0 HE ARG A 35 3.913 13.088 -4.781 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.101 11.830 -8.014 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.041 13.073 -8.848 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.068 14.701 -5.872 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.153 14.695 -7.636 1.00 0.00 H new ATOM 540 N CYS A 36 -0.234 14.799 -2.109 1.00 0.00 N ATOM 541 CA CYS A 36 -1.208 15.868 -1.925 1.00 0.00 C ATOM 542 C CYS A 36 -0.519 17.200 -1.616 1.00 0.00 C ATOM 543 O CYS A 36 -0.862 18.223 -2.205 1.00 0.00 O ATOM 544 CB CYS A 36 -2.211 15.496 -0.827 1.00 0.00 C ATOM 545 SG CYS A 36 -3.211 14.017 -1.133 1.00 0.00 S ATOM 0 H CYS A 36 -0.329 14.029 -1.447 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.755 15.993 -2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.663 15.354 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.884 16.340 -0.676 1.00 0.00 H new ATOM 550 N LYS A 37 0.457 17.187 -0.702 1.00 0.00 N ATOM 551 CA LYS A 37 1.199 18.360 -0.259 1.00 0.00 C ATOM 552 C LYS A 37 1.960 19.019 -1.411 1.00 0.00 C ATOM 553 O LYS A 37 2.090 20.242 -1.427 1.00 0.00 O ATOM 554 CB LYS A 37 2.114 17.959 0.903 1.00 0.00 C ATOM 555 CG LYS A 37 2.755 19.161 1.605 1.00 0.00 C ATOM 556 CD LYS A 37 3.729 18.750 2.719 1.00 0.00 C ATOM 557 CE LYS A 37 3.092 17.889 3.820 1.00 0.00 C ATOM 558 NZ LYS A 37 3.136 16.449 3.504 1.00 0.00 N ATOM 0 H LYS A 37 0.758 16.330 -0.239 1.00 0.00 H new ATOM 0 HA LYS A 37 0.501 19.118 0.097 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.538 17.386 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.900 17.302 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.286 19.765 0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.971 19.790 2.028 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.559 18.200 2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.147 19.649 3.172 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.610 18.067 4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.056 18.195 3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.194 16.033 3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.424 16.320 2.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.821 15.977 4.128 1.00 0.00 H new ATOM 572 N ALA A 38 2.438 18.232 -2.384 1.00 0.00 N ATOM 573 CA ALA A 38 3.056 18.764 -3.593 1.00 0.00 C ATOM 574 C ALA A 38 2.090 19.657 -4.388 1.00 0.00 C ATOM 575 O ALA A 38 2.538 20.594 -5.046 1.00 0.00 O ATOM 576 CB ALA A 38 3.603 17.618 -4.449 1.00 0.00 C ATOM 0 H ALA A 38 2.405 17.213 -2.350 1.00 0.00 H new ATOM 0 HA ALA A 38 3.889 19.402 -3.297 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.063 18.024 -5.350 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.348 17.063 -3.880 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.788 16.950 -4.727 1.00 0.00 H new ATOM 582 N ARG A 39 0.777 19.385 -4.317 1.00 0.00 N ATOM 583 CA ARG A 39 -0.269 20.213 -4.912 1.00 0.00 C ATOM 584 C ARG A 39 -0.933 21.115 -3.856 1.00 0.00 C ATOM 585 O ARG A 39 -2.001 21.666 -4.115 1.00 0.00 O ATOM 586 CB ARG A 39 -1.317 19.333 -5.619 1.00 0.00 C ATOM 587 CG ARG A 39 -0.797 18.597 -6.864 1.00 0.00 C ATOM 588 CD ARG A 39 -0.089 17.282 -6.531 1.00 0.00 C ATOM 589 NE ARG A 39 0.264 16.542 -7.748 1.00 0.00 N ATOM 590 CZ ARG A 39 0.862 15.340 -7.752 1.00 0.00 C ATOM 591 NH1 ARG A 39 1.170 14.728 -6.600 1.00 0.00 N ATOM 592 NH2 ARG A 39 1.154 14.745 -8.916 1.00 0.00 N ATOM 0 H ARG A 39 0.412 18.565 -3.833 1.00 0.00 H new ATOM 0 HA ARG A 39 0.195 20.861 -5.656 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.694 18.597 -4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.162 19.958 -5.909 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.632 18.394 -7.534 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.108 19.248 -7.402 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.813 17.488 -5.954 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.735 16.668 -5.904 1.00 0.00 H new ATOM 0 HE ARG A 39 0.041 16.968 -8.648 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.950 15.175 -5.710 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.624 13.815 -6.613 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.922 15.205 -9.796 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.608 13.832 -8.922 1.00 0.00 H new ATOM 606 N GLN A 40 -0.310 21.281 -2.679 1.00 0.00 N ATOM 607 CA GLN A 40 -0.788 22.116 -1.580 1.00 0.00 C ATOM 608 C GLN A 40 -2.176 21.665 -1.104 1.00 0.00 C ATOM 609 O GLN A 40 -3.085 22.475 -0.934 1.00 0.00 O ATOM 610 CB GLN A 40 -0.719 23.612 -1.945 1.00 0.00 C ATOM 611 CG GLN A 40 0.719 24.144 -2.065 1.00 0.00 C ATOM 612 CD GLN A 40 1.537 23.493 -3.180 1.00 0.00 C ATOM 613 OE1 GLN A 40 2.565 22.875 -2.916 1.00 0.00 O ATOM 614 NE2 GLN A 40 1.088 23.626 -4.430 1.00 0.00 N ATOM 0 H GLN A 40 0.573 20.818 -2.464 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.121 21.984 -0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.238 23.772 -2.890 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.250 24.188 -1.188 1.00 0.00 H new ATOM 0 HG2 GLN A 40 0.683 25.220 -2.237 1.00 0.00 H new ATOM 0 HG3 GLN A 40 1.232 23.990 -1.116 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.230 24.147 -4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 40 1.603 23.207 -5.204 1.00 0.00 H new ATOM 623 N LEU A 41 -2.314 20.353 -0.880 1.00 0.00 N ATOM 624 CA LEU A 41 -3.491 19.685 -0.340 1.00 0.00 C ATOM 625 C LEU A 41 -3.016 18.693 0.729 1.00 0.00 C ATOM 626 O LEU A 41 -1.813 18.534 0.931 1.00 0.00 O ATOM 627 CB LEU A 41 -4.228 18.958 -1.478 1.00 0.00 C ATOM 628 CG LEU A 41 -4.805 19.879 -2.567 1.00 0.00 C ATOM 629 CD1 LEU A 41 -5.306 19.031 -3.741 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.965 20.738 -2.051 1.00 0.00 C ATOM 0 H LEU A 41 -1.561 19.697 -1.084 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.182 20.400 0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.540 18.253 -1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.041 18.373 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.004 20.548 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.715 19.683 -4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.477 18.456 -4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.083 18.350 -3.393 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.337 21.370 -2.858 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.768 20.091 -1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.616 21.365 -1.230 1.00 0.00 H new ATOM 642 N GLU A 42 -3.944 18.016 1.415 1.00 0.00 N ATOM 643 CA GLU A 42 -3.627 16.974 2.388 1.00 0.00 C ATOM 644 C GLU A 42 -4.551 15.776 2.192 1.00 0.00 C ATOM 645 O GLU A 42 -5.687 15.923 1.745 1.00 0.00 O ATOM 646 CB GLU A 42 -3.729 17.514 3.820 1.00 0.00 C ATOM 647 CG GLU A 42 -2.549 18.438 4.155 1.00 0.00 C ATOM 648 CD GLU A 42 -2.678 19.066 5.539 1.00 0.00 C ATOM 649 OE1 GLU A 42 -3.269 18.407 6.421 1.00 0.00 O ATOM 650 OE2 GLU A 42 -2.180 20.203 5.690 1.00 0.00 O ATOM 0 H GLU A 42 -4.945 18.181 1.306 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.599 16.650 2.227 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.665 18.059 3.939 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.753 16.682 4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.620 17.871 4.102 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.484 19.227 3.405 1.00 0.00 H new ATOM 657 N LEU A 43 -4.043 14.586 2.528 1.00 0.00 N ATOM 658 CA LEU A 43 -4.736 13.320 2.350 1.00 0.00 C ATOM 659 C LEU A 43 -5.829 13.166 3.410 1.00 0.00 C ATOM 660 O LEU A 43 -5.555 13.302 4.602 1.00 0.00 O ATOM 661 CB LEU A 43 -3.704 12.186 2.454 1.00 0.00 C ATOM 662 CG LEU A 43 -4.245 10.781 2.143 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.524 10.632 0.644 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.195 9.738 2.541 1.00 0.00 C ATOM 0 H LEU A 43 -3.116 14.481 2.941 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.217 13.284 1.372 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.881 12.401 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.290 12.184 3.462 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.169 10.634 2.701 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.906 9.631 0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.263 11.372 0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.601 10.787 0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.573 8.739 2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.279 9.910 1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.985 9.821 3.607 1.00 0.00 H new ATOM 676 N ASN A 44 -7.057 12.861 2.976 1.00 0.00 N ATOM 677 CA ASN A 44 -8.148 12.475 3.861 1.00 0.00 C ATOM 678 C ASN A 44 -8.075 10.958 4.010 1.00 0.00 C ATOM 679 O ASN A 44 -8.403 10.245 3.070 1.00 0.00 O ATOM 680 CB ASN A 44 -9.486 12.916 3.250 1.00 0.00 C ATOM 681 CG ASN A 44 -10.709 12.478 4.061 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.597 11.832 5.101 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.900 12.834 3.577 1.00 0.00 N ATOM 0 H ASN A 44 -7.318 12.877 1.990 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.068 12.951 4.838 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.492 14.002 3.158 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.566 12.510 2.242 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.752 12.570 4.073 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -11.959 13.370 2.711 1.00 0.00 H new ATOM 690 N GLU A 45 -7.641 10.472 5.177 1.00 0.00 N ATOM 691 CA GLU A 45 -7.312 9.068 5.419 1.00 0.00 C ATOM 692 C GLU A 45 -8.460 8.085 5.145 1.00 0.00 C ATOM 693 O GLU A 45 -8.205 6.897 4.959 1.00 0.00 O ATOM 694 CB GLU A 45 -6.813 8.888 6.862 1.00 0.00 C ATOM 695 CG GLU A 45 -5.660 9.827 7.246 1.00 0.00 C ATOM 696 CD GLU A 45 -4.506 9.774 6.249 1.00 0.00 C ATOM 697 OE1 GLU A 45 -3.967 8.662 6.055 1.00 0.00 O ATOM 698 OE2 GLU A 45 -4.183 10.848 5.697 1.00 0.00 O ATOM 0 H GLU A 45 -7.506 11.061 5.999 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.530 8.823 4.701 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.645 9.052 7.546 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.488 7.856 6.997 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.034 10.849 7.310 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.292 9.559 8.237 1.00 0.00 H new ATOM 705 N ARG A 46 -9.712 8.558 5.118 1.00 0.00 N ATOM 706 CA ARG A 46 -10.887 7.705 4.996 1.00 0.00 C ATOM 707 C ARG A 46 -11.084 7.274 3.542 1.00 0.00 C ATOM 708 O ARG A 46 -11.261 6.089 3.264 1.00 0.00 O ATOM 709 CB ARG A 46 -12.117 8.483 5.477 1.00 0.00 C ATOM 710 CG ARG A 46 -12.051 8.789 6.979 1.00 0.00 C ATOM 711 CD ARG A 46 -13.160 9.768 7.374 1.00 0.00 C ATOM 712 NE ARG A 46 -12.901 11.107 6.827 1.00 0.00 N ATOM 713 CZ ARG A 46 -13.727 12.158 6.943 1.00 0.00 C ATOM 714 NH1 ARG A 46 -14.916 12.034 7.550 1.00 0.00 N ATOM 715 NH2 ARG A 46 -13.355 13.345 6.448 1.00 0.00 N ATOM 0 H ARG A 46 -9.933 9.552 5.181 1.00 0.00 H new ATOM 0 HA ARG A 46 -10.749 6.812 5.605 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.197 9.416 4.920 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.017 7.907 5.263 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.152 7.866 7.549 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.078 9.212 7.228 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -14.120 9.402 7.009 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -13.232 9.823 8.460 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.027 11.248 6.321 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -15.203 11.132 7.931 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -15.534 12.841 7.631 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.450 13.445 5.987 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -13.976 14.150 6.531 1.00 0.00 H new ATOM 729 N THR A 47 -11.059 8.247 2.626 1.00 0.00 N ATOM 730 CA THR A 47 -11.269 8.062 1.193 1.00 0.00 C ATOM 731 C THR A 47 -9.942 8.001 0.427 1.00 0.00 C ATOM 732 O THR A 47 -9.921 7.550 -0.716 1.00 0.00 O ATOM 733 CB THR A 47 -12.180 9.191 0.676 1.00 0.00 C ATOM 734 OG1 THR A 47 -12.492 8.995 -0.687 1.00 0.00 O ATOM 735 CG2 THR A 47 -11.561 10.580 0.853 1.00 0.00 C ATOM 0 H THR A 47 -10.885 9.221 2.875 1.00 0.00 H new ATOM 0 HA THR A 47 -11.758 7.103 1.022 1.00 0.00 H new ATOM 0 HB THR A 47 -13.088 9.150 1.278 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.748 8.536 -1.130 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.247 11.336 0.471 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.373 10.762 1.911 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.621 10.632 0.303 1.00 0.00 H new ATOM 743 N CYS A 48 -8.853 8.468 1.049 1.00 0.00 N ATOM 744 CA CYS A 48 -7.530 8.648 0.471 1.00 0.00 C ATOM 745 C CYS A 48 -7.569 9.426 -0.842 1.00 0.00 C ATOM 746 O CYS A 48 -7.043 8.993 -1.865 1.00 0.00 O ATOM 747 CB CYS A 48 -6.753 7.330 0.447 1.00 0.00 C ATOM 748 SG CYS A 48 -6.101 6.927 2.090 1.00 0.00 S ATOM 0 H CYS A 48 -8.881 8.745 2.030 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.947 9.297 1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.404 6.526 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.932 7.401 -0.266 1.00 0.00 H new ATOM 753 N ARG A 49 -8.178 10.613 -0.769 1.00 0.00 N ATOM 754 CA ARG A 49 -8.172 11.638 -1.799 1.00 0.00 C ATOM 755 C ARG A 49 -7.514 12.882 -1.210 1.00 0.00 C ATOM 756 O ARG A 49 -7.422 13.021 0.010 1.00 0.00 O ATOM 757 CB ARG A 49 -9.601 11.964 -2.245 1.00 0.00 C ATOM 758 CG ARG A 49 -10.271 10.756 -2.908 1.00 0.00 C ATOM 759 CD ARG A 49 -11.674 11.096 -3.419 1.00 0.00 C ATOM 760 NE ARG A 49 -12.577 11.484 -2.325 1.00 0.00 N ATOM 761 CZ ARG A 49 -12.903 12.740 -1.967 1.00 0.00 C ATOM 762 NH1 ARG A 49 -12.334 13.805 -2.549 1.00 0.00 N ATOM 763 NH2 ARG A 49 -13.814 12.932 -1.004 1.00 0.00 N ATOM 0 H ARG A 49 -8.713 10.892 0.053 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.623 11.287 -2.673 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.189 12.280 -1.383 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.583 12.801 -2.943 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -9.656 10.409 -3.738 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.333 9.936 -2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.610 11.909 -4.142 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.088 10.235 -3.943 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.997 10.728 -1.785 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.636 13.674 -3.281 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.599 14.747 -2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.253 12.131 -0.550 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -14.069 13.879 -0.725 1.00 0.00 H new ATOM 777 N CYS A 50 -7.067 13.789 -2.083 1.00 0.00 N ATOM 778 CA CYS A 50 -6.440 15.033 -1.671 1.00 0.00 C ATOM 779 C CYS A 50 -7.526 16.092 -1.504 1.00 0.00 C ATOM 780 O CYS A 50 -8.314 16.326 -2.419 1.00 0.00 O ATOM 781 CB CYS A 50 -5.403 15.472 -2.706 1.00 0.00 C ATOM 782 SG CYS A 50 -4.026 14.330 -2.992 1.00 0.00 S ATOM 0 H CYS A 50 -7.133 13.675 -3.094 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.921 14.894 -0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.914 15.637 -3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.993 16.432 -2.394 1.00 0.00 H new ATOM 787 N ASP A 51 -7.565 16.712 -0.321 1.00 0.00 N ATOM 788 CA ASP A 51 -8.569 17.681 0.092 1.00 0.00 C ATOM 789 C ASP A 51 -7.873 18.872 0.759 1.00 0.00 C ATOM 790 O ASP A 51 -6.645 18.929 0.795 1.00 0.00 O ATOM 791 CB ASP A 51 -9.578 16.991 1.024 1.00 0.00 C ATOM 792 CG ASP A 51 -10.314 15.852 0.316 1.00 0.00 C ATOM 793 OD1 ASP A 51 -11.262 16.167 -0.437 1.00 0.00 O ATOM 794 OD2 ASP A 51 -9.919 14.687 0.536 1.00 0.00 O ATOM 0 H ASP A 51 -6.866 16.541 0.401 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.121 18.063 -0.766 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.058 16.600 1.898 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.301 17.723 1.384 1.00 0.00 H new ATOM 799 N LYS A 52 -8.654 19.833 1.269 1.00 0.00 N ATOM 800 CA LYS A 52 -8.149 21.093 1.807 1.00 0.00 C ATOM 801 C LYS A 52 -7.047 20.857 2.852 1.00 0.00 C ATOM 802 O LYS A 52 -7.189 19.961 3.684 1.00 0.00 O ATOM 803 CB LYS A 52 -9.300 21.901 2.421 1.00 0.00 C ATOM 804 CG LYS A 52 -10.363 22.273 1.378 1.00 0.00 C ATOM 805 CD LYS A 52 -11.391 23.272 1.924 1.00 0.00 C ATOM 806 CE LYS A 52 -12.220 22.692 3.076 1.00 0.00 C ATOM 807 NZ LYS A 52 -13.281 23.626 3.491 1.00 0.00 N ATOM 0 H LYS A 52 -9.670 19.751 1.318 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.711 21.659 0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.763 21.322 3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.904 22.810 2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -9.875 22.700 0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -10.877 21.370 1.048 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -10.875 24.168 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -12.059 23.578 1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -12.665 21.746 2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -11.569 22.477 3.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -13.826 23.208 4.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -12.853 24.519 3.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -13.914 23.811 2.687 1.00 0.00 H new ATOM 821 N PRO A 53 -5.948 21.631 2.820 1.00 0.00 N ATOM 822 CA PRO A 53 -4.804 21.424 3.691 1.00 0.00 C ATOM 823 C PRO A 53 -5.133 21.851 5.123 1.00 0.00 C ATOM 824 O PRO A 53 -5.171 23.042 5.426 1.00 0.00 O ATOM 825 CB PRO A 53 -3.669 22.250 3.077 1.00 0.00 C ATOM 826 CG PRO A 53 -4.404 23.395 2.383 1.00 0.00 C ATOM 827 CD PRO A 53 -5.690 22.726 1.897 1.00 0.00 C ATOM 0 HA PRO A 53 -4.518 20.375 3.761 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -2.981 22.617 3.839 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.081 21.663 2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.610 24.218 3.068 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -3.824 23.806 1.556 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -6.519 23.434 1.890 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.577 22.358 0.877 1.00 0.00 H new ATOM 835 N ARG A 54 -5.366 20.870 6.003 1.00 0.00 N ATOM 836 CA ARG A 54 -5.635 21.103 7.411 1.00 0.00 C ATOM 837 C ARG A 54 -4.308 21.353 8.129 1.00 0.00 C ATOM 838 O ARG A 54 -3.686 20.428 8.648 1.00 0.00 O ATOM 839 CB ARG A 54 -6.414 19.918 8.002 1.00 0.00 C ATOM 840 CG ARG A 54 -6.734 20.044 9.503 1.00 0.00 C ATOM 841 CD ARG A 54 -7.589 21.266 9.865 1.00 0.00 C ATOM 842 NE ARG A 54 -6.806 22.511 9.881 1.00 0.00 N ATOM 843 CZ ARG A 54 -7.332 23.746 9.916 1.00 0.00 C ATOM 844 NH1 ARG A 54 -8.654 23.925 10.053 1.00 0.00 N ATOM 845 NH2 ARG A 54 -6.532 24.815 9.811 1.00 0.00 N ATOM 0 H ARG A 54 -5.371 19.883 5.746 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.262 21.985 7.543 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -7.349 19.805 7.453 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.838 19.006 7.842 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -7.253 19.143 9.829 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.798 20.092 10.060 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -8.404 21.361 9.148 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -8.042 21.112 10.844 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.789 22.430 9.864 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.272 23.118 10.132 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.041 24.868 10.078 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -5.525 24.690 9.705 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -6.929 25.754 9.837 1.00 0.00 H new ATOM 859 N ARG A 55 -3.889 22.620 8.151 1.00 0.00 N ATOM 860 CA ARG A 55 -2.674 23.080 8.807 1.00 0.00 C ATOM 861 C ARG A 55 -2.858 24.515 9.304 1.00 0.00 C ATOM 862 O ARG A 55 -1.988 24.962 10.083 1.00 0.00 O ATOM 863 CB ARG A 55 -1.479 22.944 7.852 1.00 0.00 C ATOM 864 CG ARG A 55 -1.603 23.836 6.608 1.00 0.00 C ATOM 865 CD ARG A 55 -0.571 23.478 5.532 1.00 0.00 C ATOM 866 NE ARG A 55 0.809 23.603 6.020 1.00 0.00 N ATOM 867 CZ ARG A 55 1.605 22.621 6.475 1.00 0.00 C ATOM 868 NH1 ARG A 55 1.183 21.350 6.544 1.00 0.00 N ATOM 869 NH2 ARG A 55 2.848 22.926 6.869 1.00 0.00 N ATOM 870 OXT ARG A 55 -3.865 25.140 8.903 1.00 0.00 O ATOM 0 H ARG A 55 -4.405 23.374 7.697 1.00 0.00 H new ATOM 0 HA ARG A 55 -2.468 22.458 9.678 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.563 23.199 8.386 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -1.387 21.904 7.539 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -2.606 23.740 6.193 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -1.476 24.879 6.897 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.743 22.457 5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.709 24.129 4.668 1.00 0.00 H new ATOM 0 HE ARG A 55 1.208 24.542 6.013 1.00 0.00 H new ATOM 0 HH11 ARG A 55 0.237 21.110 6.247 1.00 0.00 H new ATOM 0 HH12 ARG A 55 1.808 20.623 6.893 1.00 0.00 H new ATOM 0 HH21 ARG A 55 3.176 23.891 6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 55 3.467 22.194 7.217 1.00 0.00 H new TER 883 ARG A 55