USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 431 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 58 THR OG1 : rot 87:sc= 1.14 USER MOD Set 1.2: A 61 SER OG : rot 113:sc= 1.24 USER MOD Single : A 7 SER OG : rot 155:sc= 1.18 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.341 K(o=0.34,f=-6.9!) USER MOD Single : A 18 THR OG1 : rot -101:sc= 0.697 USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= 1.24 (180deg=0.538) USER MOD Single : A 26 GLN : amide:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.472 X(o=-0.47,f=-0.25) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -115:sc= -0.206 USER MOD Single : A 43 LYS NZ :NH3+ -107:sc= -0.825 (180deg=-2.49!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0.0512 USER MOD Single : A 68 HIS : no HE2:sc= 0.553 K(o=0.55,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -18.264 3.961 4.275 1.00 1.00 N ATOM 32 CA GLU A 3 -16.845 3.837 4.563 1.00 1.00 C ATOM 33 C GLU A 3 -16.278 2.576 3.909 1.00 1.00 C ATOM 34 O GLU A 3 -16.866 1.501 4.012 1.00 1.00 O ATOM 35 CB GLU A 3 -16.592 3.833 6.072 1.00 1.00 C ATOM 36 CG GLU A 3 -16.854 5.214 6.676 1.00 1.00 C ATOM 37 CD GLU A 3 -18.355 5.499 6.761 1.00 1.00 C ATOM 38 OE1 GLU A 3 -19.000 4.773 7.610 1.00 1.00 O ATOM 39 OE2 GLU A 3 -18.862 6.373 6.043 1.00 1.00 O ATOM 0 HA GLU A 3 -16.332 4.702 4.143 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -17.236 3.095 6.550 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -15.563 3.535 6.271 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -16.413 5.269 7.671 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -16.369 5.978 6.069 1.00 1.00 H new ATOM 46 N CYS A 4 -15.142 2.750 3.249 1.00 1.00 N ATOM 47 CA CYS A 4 -14.521 1.654 2.525 1.00 1.00 C ATOM 48 C CYS A 4 -13.181 1.338 3.191 1.00 1.00 C ATOM 49 O CYS A 4 -12.444 2.245 3.576 1.00 1.00 O ATOM 50 CB CYS A 4 -14.357 1.978 1.039 1.00 1.00 C ATOM 51 SG CYS A 4 -15.925 2.253 0.137 1.00 1.00 S ATOM 0 H CYS A 4 -14.636 3.634 3.201 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.164 0.775 2.569 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -13.737 2.869 0.942 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -13.817 1.161 0.561 1.00 1.00 H new ATOM 56 N ASP A 5 -12.905 0.046 3.309 1.00 1.00 N ATOM 57 CA ASP A 5 -11.592 -0.401 3.740 1.00 1.00 C ATOM 58 C ASP A 5 -10.588 -0.195 2.603 1.00 1.00 C ATOM 59 O ASP A 5 -9.392 -0.049 2.847 1.00 1.00 O ATOM 60 CB ASP A 5 -11.606 -1.891 4.093 1.00 1.00 C ATOM 61 CG ASP A 5 -12.296 -2.233 5.416 1.00 1.00 C ATOM 62 OD1 ASP A 5 -12.844 -1.235 6.021 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.309 -3.397 5.845 1.00 1.00 O ATOM 0 H ASP A 5 -13.568 -0.704 3.114 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.312 0.177 4.621 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.103 -2.435 3.290 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.578 -2.250 4.133 1.00 1.00 H new ATOM 68 N CYS A 6 -11.113 -0.192 1.387 1.00 1.00 N ATOM 69 CA CYS A 6 -10.280 0.004 0.214 1.00 1.00 C ATOM 70 C CYS A 6 -10.590 1.383 -0.372 1.00 1.00 C ATOM 71 O CYS A 6 -11.555 2.030 0.032 1.00 1.00 O ATOM 72 CB CYS A 6 -10.480 -1.110 -0.815 1.00 1.00 C ATOM 73 SG CYS A 6 -10.254 -2.806 -0.163 1.00 1.00 S ATOM 0 H CYS A 6 -12.105 -0.322 1.189 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.229 -0.040 0.501 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.484 -1.026 -1.230 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -9.781 -0.956 -1.637 1.00 1.00 H new ATOM 78 N SER A 7 -9.754 1.793 -1.315 1.00 1.00 N ATOM 79 CA SER A 7 -10.019 3.000 -2.078 1.00 1.00 C ATOM 80 C SER A 7 -11.027 2.705 -3.191 1.00 1.00 C ATOM 81 O SER A 7 -11.761 3.593 -3.621 1.00 1.00 O ATOM 82 CB SER A 7 -8.730 3.574 -2.668 1.00 1.00 C ATOM 83 OG SER A 7 -7.662 3.571 -1.724 1.00 1.00 O ATOM 0 H SER A 7 -8.892 1.310 -1.568 1.00 1.00 H new ATOM 0 HA SER A 7 -10.440 3.745 -1.403 1.00 1.00 H new ATOM 0 HB2 SER A 7 -8.442 2.992 -3.543 1.00 1.00 H new ATOM 0 HB3 SER A 7 -8.910 4.594 -3.008 1.00 1.00 H new ATOM 0 HG SER A 7 -6.805 3.557 -2.199 1.00 1.00 H new ATOM 89 N SER A 8 -11.031 1.453 -3.625 1.00 1.00 N ATOM 90 CA SER A 8 -11.767 1.077 -4.820 1.00 1.00 C ATOM 91 C SER A 8 -12.631 -0.153 -4.537 1.00 1.00 C ATOM 92 O SER A 8 -12.268 -0.996 -3.718 1.00 1.00 O ATOM 93 CB SER A 8 -10.819 0.804 -5.988 1.00 1.00 C ATOM 94 OG SER A 8 -10.118 1.976 -6.394 1.00 1.00 O ATOM 0 H SER A 8 -10.536 0.686 -3.170 1.00 1.00 H new ATOM 0 HA SER A 8 -12.413 1.909 -5.100 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.102 0.035 -5.701 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.387 0.411 -6.831 1.00 1.00 H new ATOM 0 HG SER A 8 -9.522 1.758 -7.141 1.00 1.00 H new ATOM 100 N PRO A 9 -13.787 -0.220 -5.249 1.00 1.00 N ATOM 101 CA PRO A 9 -14.595 -1.427 -5.251 1.00 1.00 C ATOM 102 C PRO A 9 -13.958 -2.513 -6.120 1.00 1.00 C ATOM 103 O PRO A 9 -14.192 -3.701 -5.905 1.00 1.00 O ATOM 104 CB PRO A 9 -15.959 -0.987 -5.758 1.00 1.00 C ATOM 105 CG PRO A 9 -15.734 0.344 -6.458 1.00 1.00 C ATOM 106 CD PRO A 9 -14.354 0.848 -6.068 1.00 1.00 C ATOM 0 HA PRO A 9 -14.678 -1.878 -4.262 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.377 -1.724 -6.444 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.666 -0.881 -4.935 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.805 0.224 -7.539 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.500 1.063 -6.166 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.740 1.041 -6.948 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.417 1.783 -5.511 1.00 1.00 H new ATOM 114 N GLU A 10 -13.164 -2.066 -7.082 1.00 1.00 N ATOM 115 CA GLU A 10 -12.473 -2.986 -7.970 1.00 1.00 C ATOM 116 C GLU A 10 -11.333 -3.684 -7.227 1.00 1.00 C ATOM 117 O GLU A 10 -10.830 -4.711 -7.679 1.00 1.00 O ATOM 118 CB GLU A 10 -11.956 -2.262 -9.214 1.00 1.00 C ATOM 119 CG GLU A 10 -13.112 -1.693 -10.039 1.00 1.00 C ATOM 120 CD GLU A 10 -12.909 -0.200 -10.311 1.00 1.00 C ATOM 121 OE1 GLU A 10 -12.996 0.617 -9.382 1.00 1.00 O ATOM 122 OE2 GLU A 10 -12.653 0.100 -11.539 1.00 1.00 O ATOM 0 H GLU A 10 -12.984 -1.079 -7.266 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.183 -3.744 -8.301 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.285 -1.456 -8.917 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -11.374 -2.952 -9.825 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -13.189 -2.231 -10.984 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -14.052 -1.845 -9.508 1.00 1.00 H new ATOM 129 N ASN A 11 -10.958 -3.099 -6.099 1.00 1.00 N ATOM 130 CA ASN A 11 -9.956 -3.704 -5.239 1.00 1.00 C ATOM 131 C ASN A 11 -10.416 -5.107 -4.835 1.00 1.00 C ATOM 132 O ASN A 11 -11.466 -5.264 -4.214 1.00 1.00 O ATOM 133 CB ASN A 11 -9.758 -2.885 -3.962 1.00 1.00 C ATOM 134 CG ASN A 11 -8.458 -3.275 -3.256 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.234 -4.420 -2.900 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.615 -2.261 -3.076 1.00 1.00 N ATOM 0 H ASN A 11 -11.331 -2.212 -5.761 1.00 1.00 H new ATOM 0 HA ASN A 11 -9.017 -3.743 -5.791 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.739 -1.823 -4.206 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.602 -3.042 -3.290 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -6.719 -2.419 -2.615 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -7.865 -1.326 -3.399 1.00 1.00 H new ATOM 143 N PRO A 12 -9.585 -6.115 -5.214 1.00 1.00 N ATOM 144 CA PRO A 12 -9.986 -7.505 -5.079 1.00 1.00 C ATOM 145 C PRO A 12 -9.923 -7.954 -3.617 1.00 1.00 C ATOM 146 O PRO A 12 -10.392 -9.040 -3.277 1.00 1.00 O ATOM 147 CB PRO A 12 -9.038 -8.278 -5.980 1.00 1.00 C ATOM 148 CG PRO A 12 -7.853 -7.359 -6.223 1.00 1.00 C ATOM 149 CD PRO A 12 -8.248 -5.960 -5.779 1.00 1.00 C ATOM 0 HA PRO A 12 -11.021 -7.675 -5.375 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.721 -9.208 -5.507 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.523 -8.547 -6.918 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.982 -7.704 -5.666 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.578 -7.361 -7.278 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.549 -5.567 -5.041 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.251 -5.264 -6.618 1.00 1.00 H new ATOM 157 N CYS A 13 -9.338 -7.098 -2.793 1.00 1.00 N ATOM 158 CA CYS A 13 -9.322 -7.331 -1.359 1.00 1.00 C ATOM 159 C CYS A 13 -10.720 -7.047 -0.809 1.00 1.00 C ATOM 160 O CYS A 13 -11.125 -7.625 0.199 1.00 1.00 O ATOM 161 CB CYS A 13 -8.252 -6.488 -0.661 1.00 1.00 C ATOM 162 SG CYS A 13 -6.577 -6.621 -1.385 1.00 1.00 S ATOM 0 H CYS A 13 -8.871 -6.241 -3.091 1.00 1.00 H new ATOM 0 HA CYS A 13 -9.060 -8.370 -1.161 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.561 -5.443 -0.684 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.204 -6.783 0.387 1.00 1.00 H new ATOM 167 N CYS A 14 -11.423 -6.159 -1.497 1.00 1.00 N ATOM 168 CA CYS A 14 -12.715 -5.695 -1.021 1.00 1.00 C ATOM 169 C CYS A 14 -13.804 -6.337 -1.883 1.00 1.00 C ATOM 170 O CYS A 14 -13.624 -6.513 -3.087 1.00 1.00 O ATOM 171 CB CYS A 14 -12.805 -4.168 -1.031 1.00 1.00 C ATOM 172 SG CYS A 14 -12.094 -3.348 0.442 1.00 1.00 S ATOM 0 H CYS A 14 -11.122 -5.748 -2.381 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.852 -5.995 0.018 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.296 -3.794 -1.919 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.853 -3.880 -1.119 1.00 1.00 H new ATOM 177 N ASP A 15 -14.908 -6.670 -1.232 1.00 1.00 N ATOM 178 CA ASP A 15 -16.164 -6.864 -1.939 1.00 1.00 C ATOM 179 C ASP A 15 -16.588 -5.544 -2.586 1.00 1.00 C ATOM 180 O ASP A 15 -16.538 -4.493 -1.950 1.00 1.00 O ATOM 181 CB ASP A 15 -17.274 -7.301 -0.981 1.00 1.00 C ATOM 182 CG ASP A 15 -18.659 -7.437 -1.617 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.803 -7.403 -2.848 1.00 1.00 O ATOM 184 OD2 ASP A 15 -19.630 -7.586 -0.780 1.00 1.00 O ATOM 0 H ASP A 15 -14.960 -6.811 -0.223 1.00 1.00 H new ATOM 0 HA ASP A 15 -16.012 -7.639 -2.691 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.997 -8.259 -0.540 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.334 -6.580 -0.165 1.00 1.00 H new ATOM 189 N ALA A 16 -16.999 -5.642 -3.842 1.00 1.00 N ATOM 190 CA ALA A 16 -17.348 -4.459 -4.610 1.00 1.00 C ATOM 191 C ALA A 16 -18.602 -3.820 -4.011 1.00 1.00 C ATOM 192 O ALA A 16 -18.742 -2.599 -4.013 1.00 1.00 O ATOM 193 CB ALA A 16 -17.534 -4.841 -6.080 1.00 1.00 C ATOM 0 H ALA A 16 -17.098 -6.523 -4.347 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.547 -3.721 -4.564 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.796 -3.954 -6.656 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.607 -5.264 -6.466 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.332 -5.578 -6.166 1.00 1.00 H new ATOM 199 N ALA A 17 -19.483 -4.675 -3.513 1.00 1.00 N ATOM 200 CA ALA A 17 -20.777 -4.222 -3.033 1.00 1.00 C ATOM 201 C ALA A 17 -20.591 -3.457 -1.721 1.00 1.00 C ATOM 202 O ALA A 17 -20.958 -2.287 -1.622 1.00 1.00 O ATOM 203 CB ALA A 17 -21.715 -5.422 -2.881 1.00 1.00 C ATOM 0 H ALA A 17 -19.326 -5.680 -3.432 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.234 -3.540 -3.750 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.686 -5.082 -2.521 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.838 -5.912 -3.847 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.290 -6.128 -2.167 1.00 1.00 H new ATOM 209 N THR A 18 -20.022 -4.150 -0.746 1.00 1.00 N ATOM 210 CA THR A 18 -19.948 -3.619 0.605 1.00 1.00 C ATOM 211 C THR A 18 -18.686 -2.769 0.775 1.00 1.00 C ATOM 212 O THR A 18 -18.555 -2.035 1.753 1.00 1.00 O ATOM 213 CB THR A 18 -20.023 -4.795 1.580 1.00 1.00 C ATOM 214 OG1 THR A 18 -19.120 -5.755 1.039 1.00 1.00 O ATOM 215 CG2 THR A 18 -21.381 -5.500 1.544 1.00 1.00 C ATOM 0 H THR A 18 -19.608 -5.075 -0.864 1.00 1.00 H new ATOM 0 HA THR A 18 -20.784 -2.951 0.814 1.00 1.00 H new ATOM 0 HB THR A 18 -19.824 -4.440 2.591 1.00 1.00 H new ATOM 0 HG1 THR A 18 -19.624 -6.443 0.557 1.00 1.00 H new ATOM 0 HG21 THR A 18 -21.381 -6.327 2.254 1.00 1.00 H new ATOM 0 HG22 THR A 18 -22.166 -4.792 1.811 1.00 1.00 H new ATOM 0 HG23 THR A 18 -21.565 -5.884 0.541 1.00 1.00 H new ATOM 223 N CYS A 19 -17.791 -2.897 -0.192 1.00 1.00 N ATOM 224 CA CYS A 19 -16.651 -1.999 -0.281 1.00 1.00 C ATOM 225 C CYS A 19 -15.697 -2.318 0.872 1.00 1.00 C ATOM 226 O CYS A 19 -14.931 -1.458 1.304 1.00 1.00 O ATOM 227 CB CYS A 19 -17.085 -0.532 -0.274 1.00 1.00 C ATOM 228 SG CYS A 19 -15.941 0.611 -1.130 1.00 1.00 S ATOM 0 H CYS A 19 -17.831 -3.609 -0.921 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.137 -2.153 -1.230 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.068 -0.456 -0.740 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.196 -0.206 0.760 1.00 1.00 H new ATOM 233 N LYS A 20 -15.777 -3.556 1.339 1.00 1.00 N ATOM 234 CA LYS A 20 -15.099 -3.938 2.566 1.00 1.00 C ATOM 235 C LYS A 20 -14.444 -5.308 2.375 1.00 1.00 C ATOM 236 O LYS A 20 -14.829 -6.066 1.488 1.00 1.00 O ATOM 237 CB LYS A 20 -16.064 -3.877 3.752 1.00 1.00 C ATOM 238 CG LYS A 20 -15.420 -3.165 4.945 1.00 1.00 C ATOM 239 CD LYS A 20 -16.477 -2.751 5.971 1.00 1.00 C ATOM 240 CE LYS A 20 -17.111 -1.412 5.596 1.00 1.00 C ATOM 241 NZ LYS A 20 -16.245 -0.290 6.025 1.00 1.00 N ATOM 0 H LYS A 20 -16.301 -4.307 0.890 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.301 -3.232 2.797 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.974 -3.353 3.459 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.356 -4.887 4.040 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.690 -3.823 5.415 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.879 -2.284 4.599 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -17.249 -3.518 6.033 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.021 -2.678 6.958 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -17.268 -1.366 4.518 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.091 -1.323 6.065 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -16.399 0.526 5.399 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.479 -0.025 7.003 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -15.248 -0.582 5.975 1.00 1.00 H new ATOM 254 N LEU A 21 -13.465 -5.582 3.225 1.00 1.00 N ATOM 255 CA LEU A 21 -12.619 -6.749 3.039 1.00 1.00 C ATOM 256 C LEU A 21 -13.478 -8.014 3.121 1.00 1.00 C ATOM 257 O LEU A 21 -14.224 -8.200 4.080 1.00 1.00 O ATOM 258 CB LEU A 21 -11.456 -6.731 4.033 1.00 1.00 C ATOM 259 CG LEU A 21 -10.559 -5.491 3.993 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.839 -5.291 5.327 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.581 -5.559 2.818 1.00 1.00 C ATOM 0 H LEU A 21 -13.239 -5.017 4.043 1.00 1.00 H new ATOM 0 HA LEU A 21 -12.163 -6.735 2.049 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.863 -6.829 5.040 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.836 -7.609 3.853 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.192 -4.618 3.835 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.209 -4.403 5.271 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.574 -5.164 6.122 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.220 -6.162 5.541 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.956 -4.666 2.813 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.951 -6.443 2.920 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.139 -5.617 1.883 1.00 1.00 H new ATOM 273 N ARG A 22 -13.341 -8.849 2.103 1.00 1.00 N ATOM 274 CA ARG A 22 -13.799 -10.224 2.197 1.00 1.00 C ATOM 275 C ARG A 22 -12.836 -11.048 3.054 1.00 1.00 C ATOM 276 O ARG A 22 -13.221 -11.575 4.096 1.00 1.00 O ATOM 277 CB ARG A 22 -13.913 -10.863 0.811 1.00 1.00 C ATOM 278 CG ARG A 22 -14.638 -9.934 -0.163 1.00 1.00 C ATOM 279 CD ARG A 22 -13.759 -9.616 -1.375 1.00 1.00 C ATOM 280 NE ARG A 22 -13.250 -10.870 -1.974 1.00 1.00 N ATOM 281 CZ ARG A 22 -13.990 -11.697 -2.743 1.00 1.00 C ATOM 282 NH1 ARG A 22 -15.263 -11.380 -3.060 1.00 1.00 N ATOM 283 NH2 ARG A 22 -13.450 -12.819 -3.180 1.00 1.00 N ATOM 0 H ARG A 22 -12.919 -8.600 1.208 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.785 -10.213 2.662 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.918 -11.091 0.429 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -14.450 -11.808 0.886 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -15.565 -10.401 -0.494 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -14.911 -9.009 0.346 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.333 -9.057 -2.114 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -12.925 -8.983 -1.073 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.279 -11.126 -1.795 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -15.672 -10.511 -2.718 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -15.816 -12.010 -3.641 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -12.487 -13.051 -2.936 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -13.996 -13.455 -3.762 1.00 1.00 H new ATOM 296 N PRO A 23 -11.568 -11.136 2.570 1.00 1.00 N ATOM 297 CA PRO A 23 -10.729 -12.282 2.873 1.00 1.00 C ATOM 298 C PRO A 23 -10.212 -12.219 4.312 1.00 1.00 C ATOM 299 O PRO A 23 -10.589 -11.327 5.072 1.00 1.00 O ATOM 300 CB PRO A 23 -9.615 -12.239 1.840 1.00 1.00 C ATOM 301 CG PRO A 23 -9.608 -10.821 1.293 1.00 1.00 C ATOM 302 CD PRO A 23 -10.902 -10.150 1.724 1.00 1.00 C ATOM 0 HA PRO A 23 -11.271 -13.226 2.816 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -8.654 -12.488 2.291 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.792 -12.963 1.045 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.747 -10.270 1.672 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -9.527 -10.831 0.206 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.706 -9.227 2.270 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -11.517 -9.887 0.863 1.00 1.00 H new ATOM 310 N GLY A 24 -9.358 -13.175 4.643 1.00 1.00 N ATOM 311 CA GLY A 24 -8.558 -13.079 5.853 1.00 1.00 C ATOM 312 C GLY A 24 -7.467 -12.017 5.706 1.00 1.00 C ATOM 313 O GLY A 24 -6.279 -12.335 5.740 1.00 1.00 O ATOM 0 H GLY A 24 -9.202 -14.021 4.095 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -9.200 -12.832 6.699 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -8.103 -14.045 6.070 1.00 1.00 H new ATOM 317 N ALA A 25 -7.908 -10.779 5.545 1.00 1.00 N ATOM 318 CA ALA A 25 -7.010 -9.710 5.140 1.00 1.00 C ATOM 319 C ALA A 25 -7.003 -8.621 6.215 1.00 1.00 C ATOM 320 O ALA A 25 -7.882 -8.586 7.074 1.00 1.00 O ATOM 321 CB ALA A 25 -7.435 -9.176 3.771 1.00 1.00 C ATOM 0 H ALA A 25 -8.876 -10.491 5.688 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.990 -10.082 5.041 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.761 -8.375 3.468 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.394 -9.981 3.038 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.453 -8.791 3.831 1.00 1.00 H new ATOM 327 N GLN A 26 -6.000 -7.759 6.132 1.00 1.00 N ATOM 328 CA GLN A 26 -5.872 -6.666 7.081 1.00 1.00 C ATOM 329 C GLN A 26 -6.264 -5.342 6.422 1.00 1.00 C ATOM 330 O GLN A 26 -6.964 -4.528 7.022 1.00 1.00 O ATOM 331 CB GLN A 26 -4.454 -6.597 7.649 1.00 1.00 C ATOM 332 CG GLN A 26 -4.184 -7.769 8.594 1.00 1.00 C ATOM 333 CD GLN A 26 -2.797 -7.652 9.231 1.00 1.00 C ATOM 334 OE1 GLN A 26 -2.648 -7.453 10.425 1.00 1.00 O ATOM 335 NE2 GLN A 26 -1.794 -7.787 8.369 1.00 1.00 N ATOM 0 H GLN A 26 -5.268 -7.795 5.422 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.552 -6.851 7.912 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.731 -6.609 6.833 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.318 -5.656 8.182 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.945 -7.795 9.374 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -4.258 -8.708 8.045 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -1.989 -7.952 7.382 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -0.829 -7.725 8.695 1.00 1.00 H new ATOM 344 N CYS A 27 -5.796 -5.168 5.195 1.00 1.00 N ATOM 345 CA CYS A 27 -6.000 -3.914 4.487 1.00 1.00 C ATOM 346 C CYS A 27 -6.286 -4.233 3.018 1.00 1.00 C ATOM 347 O CYS A 27 -6.234 -5.392 2.609 1.00 1.00 O ATOM 348 CB CYS A 27 -4.802 -2.975 4.645 1.00 1.00 C ATOM 349 SG CYS A 27 -3.192 -3.694 4.154 1.00 1.00 S ATOM 0 H CYS A 27 -5.276 -5.873 4.673 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.852 -3.385 4.915 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -4.980 -2.079 4.051 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.740 -2.660 5.687 1.00 1.00 H new ATOM 354 N GLY A 28 -6.583 -3.184 2.266 1.00 1.00 N ATOM 355 CA GLY A 28 -6.683 -3.304 0.821 1.00 1.00 C ATOM 356 C GLY A 28 -5.688 -2.376 0.123 1.00 1.00 C ATOM 357 O GLY A 28 -4.942 -2.806 -0.756 1.00 1.00 O ATOM 0 H GLY A 28 -6.758 -2.247 2.630 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.493 -4.336 0.524 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.697 -3.062 0.502 1.00 1.00 H new ATOM 361 N GLU A 29 -5.708 -1.118 0.539 1.00 1.00 N ATOM 362 CA GLU A 29 -4.989 -0.080 -0.179 1.00 1.00 C ATOM 363 C GLU A 29 -3.934 0.560 0.726 1.00 1.00 C ATOM 364 O GLU A 29 -3.948 0.357 1.940 1.00 1.00 O ATOM 365 CB GLU A 29 -5.952 0.975 -0.727 1.00 1.00 C ATOM 366 CG GLU A 29 -5.997 0.935 -2.257 1.00 1.00 C ATOM 367 CD GLU A 29 -4.927 1.848 -2.860 1.00 1.00 C ATOM 368 OE1 GLU A 29 -5.242 3.097 -2.910 1.00 1.00 O ATOM 369 OE2 GLU A 29 -3.854 1.368 -3.257 1.00 1.00 O ATOM 0 H GLU A 29 -6.211 -0.794 1.365 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.482 -0.539 -1.028 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.951 0.804 -0.326 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.640 1.965 -0.395 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -5.845 -0.088 -2.602 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -6.983 1.245 -2.604 1.00 1.00 H new ATOM 376 N GLY A 30 -3.045 1.317 0.102 1.00 1.00 N ATOM 377 CA GLY A 30 -1.894 1.856 0.807 1.00 1.00 C ATOM 378 C GLY A 30 -0.594 1.252 0.275 1.00 1.00 C ATOM 379 O GLY A 30 -0.564 0.091 -0.132 1.00 1.00 O ATOM 0 H GLY A 30 -3.098 1.570 -0.885 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -1.869 2.940 0.694 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -1.986 1.649 1.873 1.00 1.00 H new ATOM 383 N LEU A 31 0.451 2.066 0.295 1.00 1.00 N ATOM 384 CA LEU A 31 1.702 1.696 -0.345 1.00 1.00 C ATOM 385 C LEU A 31 2.333 0.528 0.414 1.00 1.00 C ATOM 386 O LEU A 31 3.082 -0.260 -0.163 1.00 1.00 O ATOM 387 CB LEU A 31 2.619 2.913 -0.474 1.00 1.00 C ATOM 388 CG LEU A 31 2.163 3.996 -1.454 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.816 5.341 -1.128 1.00 1.00 C ATOM 390 CD2 LEU A 31 2.420 3.570 -2.901 1.00 1.00 C ATOM 0 H LEU A 31 0.457 2.981 0.745 1.00 1.00 H new ATOM 0 HA LEU A 31 1.521 1.353 -1.364 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.729 3.366 0.511 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.607 2.568 -0.779 1.00 1.00 H new ATOM 0 HG LEU A 31 1.086 4.125 -1.343 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.475 6.093 -1.839 1.00 1.00 H new ATOM 0 HD12 LEU A 31 2.539 5.645 -0.118 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.900 5.245 -1.194 1.00 1.00 H new ATOM 0 HD21 LEU A 31 2.087 4.358 -3.577 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.486 3.395 -3.045 1.00 1.00 H new ATOM 0 HD23 LEU A 31 1.870 2.653 -3.113 1.00 1.00 H new ATOM 402 N CYS A 32 2.009 0.452 1.696 1.00 1.00 N ATOM 403 CA CYS A 32 2.617 -0.540 2.565 1.00 1.00 C ATOM 404 C CYS A 32 1.634 -1.699 2.733 1.00 1.00 C ATOM 405 O CYS A 32 1.868 -2.606 3.530 1.00 1.00 O ATOM 406 CB CYS A 32 3.026 0.061 3.912 1.00 1.00 C ATOM 407 SG CYS A 32 4.021 -1.046 4.977 1.00 1.00 S ATOM 0 H CYS A 32 1.332 1.062 2.154 1.00 1.00 H new ATOM 0 HA CYS A 32 3.537 -0.908 2.111 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.594 0.973 3.729 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.125 0.350 4.454 1.00 1.00 H new ATOM 412 N CYS A 33 0.554 -1.632 1.968 1.00 1.00 N ATOM 413 CA CYS A 33 -0.420 -2.711 1.951 1.00 1.00 C ATOM 414 C CYS A 33 -0.098 -3.630 0.771 1.00 1.00 C ATOM 415 O CYS A 33 -0.288 -3.252 -0.385 1.00 1.00 O ATOM 416 CB CYS A 33 -1.852 -2.180 1.886 1.00 1.00 C ATOM 417 SG CYS A 33 -3.152 -3.445 2.136 1.00 1.00 S ATOM 0 H CYS A 33 0.332 -0.847 1.355 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.355 -3.277 2.880 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.971 -1.403 2.641 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.006 -1.708 0.916 1.00 1.00 H new ATOM 422 N GLU A 34 0.384 -4.819 1.101 1.00 1.00 N ATOM 423 CA GLU A 34 0.693 -5.810 0.085 1.00 1.00 C ATOM 424 C GLU A 34 0.009 -7.139 0.412 1.00 1.00 C ATOM 425 O GLU A 34 0.025 -7.584 1.559 1.00 1.00 O ATOM 426 CB GLU A 34 2.205 -5.994 -0.060 1.00 1.00 C ATOM 427 CG GLU A 34 2.887 -4.672 -0.416 1.00 1.00 C ATOM 428 CD GLU A 34 4.396 -4.860 -0.586 1.00 1.00 C ATOM 429 OE1 GLU A 34 4.891 -5.994 -0.501 1.00 1.00 O ATOM 430 OE2 GLU A 34 5.058 -3.777 -0.815 1.00 1.00 O ATOM 0 H GLU A 34 0.568 -5.118 2.059 1.00 1.00 H new ATOM 0 HA GLU A 34 0.310 -5.452 -0.870 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.619 -6.381 0.871 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.412 -6.734 -0.833 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.461 -4.276 -1.337 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.695 -3.938 0.366 1.00 1.00 H new ATOM 437 N GLN A 35 -0.579 -7.735 -0.616 1.00 1.00 N ATOM 438 CA GLN A 35 -1.346 -8.954 -0.434 1.00 1.00 C ATOM 439 C GLN A 35 -2.491 -8.720 0.552 1.00 1.00 C ATOM 440 O GLN A 35 -2.849 -9.613 1.319 1.00 1.00 O ATOM 441 CB GLN A 35 -0.449 -10.103 0.031 1.00 1.00 C ATOM 442 CG GLN A 35 -1.061 -11.458 -0.329 1.00 1.00 C ATOM 443 CD GLN A 35 -1.045 -11.681 -1.844 1.00 1.00 C ATOM 444 OE1 GLN A 35 -0.026 -11.983 -2.441 1.00 1.00 O ATOM 445 NE2 GLN A 35 -2.229 -11.517 -2.427 1.00 1.00 N ATOM 0 H GLN A 35 -0.539 -7.395 -1.577 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.773 -9.237 -1.396 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.534 -10.010 -0.430 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.303 -10.041 1.109 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -0.506 -12.255 0.166 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -2.086 -11.508 0.039 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -3.043 -11.264 -1.867 1.00 1.00 H new ATOM 0 HE22 GLN A 35 -2.323 -11.645 -3.435 1.00 1.00 H new ATOM 454 N CYS A 36 -3.037 -7.513 0.501 1.00 1.00 N ATOM 455 CA CYS A 36 -4.178 -7.171 1.333 1.00 1.00 C ATOM 456 C CYS A 36 -3.740 -7.241 2.798 1.00 1.00 C ATOM 457 O CYS A 36 -4.570 -7.417 3.689 1.00 1.00 O ATOM 458 CB CYS A 36 -5.376 -8.079 1.052 1.00 1.00 C ATOM 459 SG CYS A 36 -5.763 -8.312 -0.722 1.00 1.00 S ATOM 0 H CYS A 36 -2.710 -6.760 -0.104 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.511 -6.159 1.101 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.187 -9.055 1.499 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.253 -7.664 1.549 1.00 1.00 H new ATOM 464 N LYS A 37 -2.439 -7.097 3.001 1.00 1.00 N ATOM 465 CA LYS A 37 -1.871 -7.226 4.333 1.00 1.00 C ATOM 466 C LYS A 37 -0.793 -6.159 4.528 1.00 1.00 C ATOM 467 O LYS A 37 -0.356 -5.529 3.566 1.00 1.00 O ATOM 468 CB LYS A 37 -1.373 -8.654 4.566 1.00 1.00 C ATOM 469 CG LYS A 37 -2.544 -9.615 4.781 1.00 1.00 C ATOM 470 CD LYS A 37 -2.045 -11.039 5.032 1.00 1.00 C ATOM 471 CE LYS A 37 -3.216 -11.998 5.260 1.00 1.00 C ATOM 472 NZ LYS A 37 -2.724 -13.381 5.448 1.00 1.00 N ATOM 0 H LYS A 37 -1.762 -6.892 2.266 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.634 -7.051 5.092 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.782 -8.981 3.710 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.715 -8.676 5.435 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.143 -9.281 5.628 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.195 -9.603 3.907 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -1.454 -11.377 4.180 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.387 -11.050 5.901 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -3.784 -11.686 6.136 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -3.896 -11.960 4.409 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -3.531 -14.019 5.601 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -2.201 -13.682 4.601 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -2.093 -13.416 6.274 1.00 1.00 H new ATOM 485 N PHE A 38 -0.394 -5.988 5.781 1.00 1.00 N ATOM 486 CA PHE A 38 0.659 -5.043 6.108 1.00 1.00 C ATOM 487 C PHE A 38 2.039 -5.633 5.805 1.00 1.00 C ATOM 488 O PHE A 38 2.422 -6.650 6.381 1.00 1.00 O ATOM 489 CB PHE A 38 0.557 -4.761 7.609 1.00 1.00 C ATOM 490 CG PHE A 38 -0.568 -3.796 7.985 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.862 -4.122 7.719 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.276 -2.611 8.585 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.906 -3.225 8.068 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.320 -1.714 8.934 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.613 -2.041 8.669 1.00 1.00 C ATOM 0 H PHE A 38 -0.782 -6.488 6.581 1.00 1.00 H new ATOM 0 HA PHE A 38 0.542 -4.136 5.515 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.405 -5.703 8.136 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.505 -4.351 7.957 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.095 -5.063 7.243 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.751 -2.352 8.796 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.933 -3.483 7.856 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.087 -0.773 9.410 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.408 -1.360 8.936 1.00 1.00 H new ATOM 505 N SER A 39 2.745 -4.969 4.903 1.00 1.00 N ATOM 506 CA SER A 39 4.058 -5.435 4.491 1.00 1.00 C ATOM 507 C SER A 39 5.013 -5.435 5.687 1.00 1.00 C ATOM 508 O SER A 39 4.732 -4.812 6.709 1.00 1.00 O ATOM 509 CB SER A 39 4.622 -4.567 3.363 1.00 1.00 C ATOM 510 OG SER A 39 6.046 -4.547 3.366 1.00 1.00 O ATOM 0 H SER A 39 2.433 -4.112 4.446 1.00 1.00 H new ATOM 0 HA SER A 39 3.956 -6.453 4.115 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.267 -4.943 2.404 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.245 -3.549 3.465 1.00 1.00 H new ATOM 0 HG SER A 39 6.360 -3.641 3.568 1.00 1.00 H new ATOM 516 N ARG A 40 6.120 -6.142 5.519 1.00 1.00 N ATOM 517 CA ARG A 40 7.105 -6.253 6.583 1.00 1.00 C ATOM 518 C ARG A 40 7.773 -4.899 6.831 1.00 1.00 C ATOM 519 O ARG A 40 7.802 -4.046 5.945 1.00 1.00 O ATOM 520 CB ARG A 40 8.177 -7.287 6.233 1.00 1.00 C ATOM 521 CG ARG A 40 9.033 -6.814 5.057 1.00 1.00 C ATOM 522 CD ARG A 40 10.206 -7.767 4.814 1.00 1.00 C ATOM 523 NE ARG A 40 10.998 -7.307 3.652 1.00 1.00 N ATOM 524 CZ ARG A 40 11.914 -6.317 3.703 1.00 1.00 C ATOM 525 NH1 ARG A 40 12.123 -5.637 4.850 1.00 1.00 N ATOM 526 NH2 ARG A 40 12.602 -6.024 2.616 1.00 1.00 N ATOM 0 H ARG A 40 6.358 -6.644 4.663 1.00 1.00 H new ATOM 0 HA ARG A 40 6.585 -6.576 7.485 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.812 -7.465 7.101 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.704 -8.237 5.984 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.419 -6.750 4.158 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.410 -5.811 5.257 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.838 -7.812 5.701 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.835 -8.776 4.635 1.00 1.00 H new ATOM 0 HE ARG A 40 10.842 -7.767 2.755 1.00 1.00 H new ATOM 0 HH11 ARG A 40 11.587 -5.870 5.686 1.00 1.00 H new ATOM 0 HH12 ARG A 40 12.817 -4.890 4.881 1.00 1.00 H new ATOM 0 HH21 ARG A 40 12.438 -6.543 1.753 1.00 1.00 H new ATOM 0 HH22 ARG A 40 13.298 -5.279 2.638 1.00 1.00 H new ATOM 539 N ALA A 41 8.294 -4.745 8.039 1.00 1.00 N ATOM 540 CA ALA A 41 9.047 -3.551 8.383 1.00 1.00 C ATOM 541 C ALA A 41 10.341 -3.517 7.566 1.00 1.00 C ATOM 542 O ALA A 41 11.015 -4.536 7.422 1.00 1.00 O ATOM 543 CB ALA A 41 9.308 -3.527 9.890 1.00 1.00 C ATOM 0 H ALA A 41 8.210 -5.428 8.792 1.00 1.00 H new ATOM 0 HA ALA A 41 8.478 -2.654 8.137 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.873 -2.631 10.147 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.358 -3.522 10.424 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.880 -4.410 10.174 1.00 1.00 H new ATOM 549 N GLY A 42 10.647 -2.336 7.052 1.00 1.00 N ATOM 550 CA GLY A 42 11.949 -2.096 6.451 1.00 1.00 C ATOM 551 C GLY A 42 11.860 -2.119 4.924 1.00 1.00 C ATOM 552 O GLY A 42 12.809 -1.742 4.238 1.00 1.00 O ATOM 0 H GLY A 42 10.017 -1.534 7.039 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.334 -1.132 6.782 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.655 -2.854 6.789 1.00 1.00 H new ATOM 556 N LYS A 43 10.711 -2.564 4.436 1.00 1.00 N ATOM 557 CA LYS A 43 10.467 -2.591 3.004 1.00 1.00 C ATOM 558 C LYS A 43 10.285 -1.159 2.495 1.00 1.00 C ATOM 559 O LYS A 43 9.347 -0.470 2.891 1.00 1.00 O ATOM 560 CB LYS A 43 9.290 -3.513 2.679 1.00 1.00 C ATOM 561 CG LYS A 43 9.080 -3.622 1.167 1.00 1.00 C ATOM 562 CD LYS A 43 10.061 -4.620 0.548 1.00 1.00 C ATOM 563 CE LYS A 43 9.542 -6.052 0.682 1.00 1.00 C ATOM 564 NZ LYS A 43 10.592 -7.021 0.294 1.00 1.00 N ATOM 0 H LYS A 43 9.939 -2.909 5.007 1.00 1.00 H new ATOM 0 HA LYS A 43 11.325 -3.010 2.479 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.473 -4.503 3.097 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.384 -3.131 3.149 1.00 1.00 H new ATOM 0 HG2 LYS A 43 8.057 -3.936 0.960 1.00 1.00 H new ATOM 0 HG3 LYS A 43 9.212 -2.643 0.706 1.00 1.00 H new ATOM 0 HD2 LYS A 43 10.213 -4.381 -0.505 1.00 1.00 H new ATOM 0 HD3 LYS A 43 11.031 -4.533 1.038 1.00 1.00 H new ATOM 0 HE2 LYS A 43 9.229 -6.237 1.710 1.00 1.00 H new ATOM 0 HE3 LYS A 43 8.663 -6.187 0.052 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 10.356 -7.438 -0.629 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 11.508 -6.533 0.229 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 10.651 -7.774 1.009 1.00 1.00 H new ATOM 577 N ILE A 44 11.199 -0.755 1.625 1.00 1.00 N ATOM 578 CA ILE A 44 11.134 0.572 1.035 1.00 1.00 C ATOM 579 C ILE A 44 9.807 0.731 0.290 1.00 1.00 C ATOM 580 O ILE A 44 9.541 0.011 -0.670 1.00 1.00 O ATOM 581 CB ILE A 44 12.364 0.830 0.162 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.540 1.329 1.004 1.00 1.00 C ATOM 583 CG2 ILE A 44 12.032 1.790 -0.983 1.00 1.00 C ATOM 584 CD1 ILE A 44 14.197 0.175 1.766 1.00 1.00 C ATOM 0 H ILE A 44 11.988 -1.322 1.315 1.00 1.00 H new ATOM 0 HA ILE A 44 11.156 1.336 1.812 1.00 1.00 H new ATOM 0 HB ILE A 44 12.668 -0.116 -0.287 1.00 1.00 H new ATOM 0 HG12 ILE A 44 14.276 1.809 0.359 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.193 2.084 1.709 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.923 1.957 -1.588 1.00 1.00 H new ATOM 0 HG22 ILE A 44 11.247 1.358 -1.604 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.689 2.740 -0.573 1.00 1.00 H new ATOM 0 HD11 ILE A 44 15.030 0.556 2.357 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.465 -0.288 2.428 1.00 1.00 H new ATOM 0 HD13 ILE A 44 14.565 -0.567 1.057 1.00 1.00 H new ATOM 596 N CYS A 45 9.009 1.677 0.763 1.00 1.00 N ATOM 597 CA CYS A 45 7.651 1.826 0.269 1.00 1.00 C ATOM 598 C CYS A 45 7.596 3.072 -0.617 1.00 1.00 C ATOM 599 O CYS A 45 6.627 3.278 -1.344 1.00 1.00 O ATOM 600 CB CYS A 45 6.639 1.896 1.414 1.00 1.00 C ATOM 601 SG CYS A 45 7.154 2.926 2.835 1.00 1.00 S ATOM 0 H CYS A 45 9.277 2.348 1.483 1.00 1.00 H new ATOM 0 HA CYS A 45 7.377 0.951 -0.320 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.698 2.284 1.025 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.444 0.884 1.769 1.00 1.00 H new ATOM 606 N ARG A 46 8.650 3.870 -0.527 1.00 1.00 N ATOM 607 CA ARG A 46 8.770 5.050 -1.367 1.00 1.00 C ATOM 608 C ARG A 46 10.242 5.347 -1.658 1.00 1.00 C ATOM 609 O ARG A 46 11.096 5.182 -0.790 1.00 1.00 O ATOM 610 CB ARG A 46 8.133 6.269 -0.697 1.00 1.00 C ATOM 611 CG ARG A 46 7.702 7.304 -1.738 1.00 1.00 C ATOM 612 CD ARG A 46 6.958 8.467 -1.080 1.00 1.00 C ATOM 613 NE ARG A 46 5.606 8.033 -0.663 1.00 1.00 N ATOM 614 CZ ARG A 46 5.168 8.042 0.613 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.045 8.028 1.639 1.00 1.00 N ATOM 616 NH2 ARG A 46 3.868 8.067 0.844 1.00 1.00 N ATOM 0 H ARG A 46 9.429 3.723 0.115 1.00 1.00 H new ATOM 0 HA ARG A 46 8.246 4.847 -2.301 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.269 5.956 -0.111 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.843 6.720 -0.003 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.578 7.680 -2.266 1.00 1.00 H new ATOM 0 HG3 ARG A 46 7.060 6.831 -2.482 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.517 8.824 -0.215 1.00 1.00 H new ATOM 0 HD3 ARG A 46 6.882 9.302 -1.777 1.00 1.00 H new ATOM 0 HE ARG A 46 4.965 7.706 -1.386 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.048 8.010 1.453 1.00 1.00 H new ATOM 0 HH12 ARG A 46 5.705 8.035 2.601 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.211 8.079 0.063 1.00 1.00 H new ATOM 0 HH22 ARG A 46 3.520 8.074 1.803 1.00 1.00 H new ATOM 629 N ILE A 47 10.493 5.781 -2.884 1.00 1.00 N ATOM 630 CA ILE A 47 11.831 6.193 -3.274 1.00 1.00 C ATOM 631 C ILE A 47 12.018 7.677 -2.952 1.00 1.00 C ATOM 632 O ILE A 47 11.122 8.485 -3.190 1.00 1.00 O ATOM 633 CB ILE A 47 12.095 5.845 -4.740 1.00 1.00 C ATOM 634 CG1 ILE A 47 11.573 4.445 -5.073 1.00 1.00 C ATOM 635 CG2 ILE A 47 13.578 5.998 -5.082 1.00 1.00 C ATOM 636 CD1 ILE A 47 12.152 3.401 -4.117 1.00 1.00 C ATOM 0 H ILE A 47 9.792 5.856 -3.621 1.00 1.00 H new ATOM 0 HA ILE A 47 12.579 5.645 -2.701 1.00 1.00 H new ATOM 0 HB ILE A 47 11.546 6.552 -5.363 1.00 1.00 H new ATOM 0 HG12 ILE A 47 10.485 4.435 -5.012 1.00 1.00 H new ATOM 0 HG13 ILE A 47 11.837 4.189 -6.099 1.00 1.00 H new ATOM 0 HG21 ILE A 47 13.738 5.744 -6.130 1.00 1.00 H new ATOM 0 HG22 ILE A 47 13.887 7.028 -4.907 1.00 1.00 H new ATOM 0 HG23 ILE A 47 14.167 5.330 -4.453 1.00 1.00 H new ATOM 0 HD11 ILE A 47 11.765 2.416 -4.376 1.00 1.00 H new ATOM 0 HD12 ILE A 47 13.239 3.396 -4.198 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.866 3.646 -3.094 1.00 1.00 H new ATOM 648 N PRO A 48 13.218 8.000 -2.401 1.00 1.00 N ATOM 649 CA PRO A 48 13.609 9.387 -2.215 1.00 1.00 C ATOM 650 C PRO A 48 14.009 10.026 -3.546 1.00 1.00 C ATOM 651 O PRO A 48 14.187 9.330 -4.544 1.00 1.00 O ATOM 652 CB PRO A 48 14.747 9.345 -1.210 1.00 1.00 C ATOM 653 CG PRO A 48 15.262 7.914 -1.222 1.00 1.00 C ATOM 654 CD PRO A 48 14.232 7.056 -1.940 1.00 1.00 C ATOM 0 HA PRO A 48 12.793 10.008 -1.845 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.536 10.046 -1.484 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.401 9.627 -0.216 1.00 1.00 H new ATOM 0 HG2 PRO A 48 16.225 7.859 -1.729 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.416 7.555 -0.204 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.679 6.516 -2.775 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.803 6.310 -1.271 1.00 1.00 H new ATOM 662 N ARG A 49 14.138 11.345 -3.519 1.00 1.00 N ATOM 663 CA ARG A 49 14.434 12.093 -4.728 1.00 1.00 C ATOM 664 C ARG A 49 15.288 13.319 -4.397 1.00 1.00 C ATOM 665 O ARG A 49 15.206 14.340 -5.079 1.00 1.00 O ATOM 666 CB ARG A 49 13.149 12.548 -5.423 1.00 1.00 C ATOM 667 CG ARG A 49 12.248 13.322 -4.458 1.00 1.00 C ATOM 668 CD ARG A 49 11.123 14.034 -5.212 1.00 1.00 C ATOM 669 NE ARG A 49 10.222 14.711 -4.253 1.00 1.00 N ATOM 670 CZ ARG A 49 9.139 15.433 -4.613 1.00 1.00 C ATOM 671 NH1 ARG A 49 8.810 15.571 -5.915 1.00 1.00 N ATOM 672 NH2 ARG A 49 8.406 15.998 -3.672 1.00 1.00 N ATOM 0 H ARG A 49 14.043 11.914 -2.678 1.00 1.00 H new ATOM 0 HA ARG A 49 14.983 11.434 -5.400 1.00 1.00 H new ATOM 0 HB2 ARG A 49 13.397 13.177 -6.278 1.00 1.00 H new ATOM 0 HB3 ARG A 49 12.614 11.681 -5.810 1.00 1.00 H new ATOM 0 HG2 ARG A 49 11.823 12.638 -3.724 1.00 1.00 H new ATOM 0 HG3 ARG A 49 12.841 14.052 -3.907 1.00 1.00 H new ATOM 0 HD2 ARG A 49 11.543 14.762 -5.906 1.00 1.00 H new ATOM 0 HD3 ARG A 49 10.560 13.315 -5.807 1.00 1.00 H new ATOM 0 HE ARG A 49 10.432 14.627 -3.258 1.00 1.00 H new ATOM 0 HH11 ARG A 49 9.381 15.128 -6.635 1.00 1.00 H new ATOM 0 HH12 ARG A 49 7.990 16.118 -6.179 1.00 1.00 H new ATOM 0 HH21 ARG A 49 8.661 15.886 -2.691 1.00 1.00 H new ATOM 0 HH22 ARG A 49 7.585 16.547 -3.926 1.00 1.00 H new ATOM 685 N GLY A 50 16.087 13.179 -3.350 1.00 1.00 N ATOM 686 CA GLY A 50 16.918 14.280 -2.889 1.00 1.00 C ATOM 687 C GLY A 50 17.861 13.824 -1.774 1.00 1.00 C ATOM 688 O GLY A 50 18.533 12.802 -1.903 1.00 1.00 O ATOM 0 H GLY A 50 16.177 12.320 -2.807 1.00 1.00 H new ATOM 0 HA2 GLY A 50 17.499 14.676 -3.722 1.00 1.00 H new ATOM 0 HA3 GLY A 50 16.286 15.091 -2.527 1.00 1.00 H new ATOM 692 N ASP A 51 17.884 14.606 -0.705 1.00 1.00 N ATOM 693 CA ASP A 51 18.754 14.312 0.421 1.00 1.00 C ATOM 694 C ASP A 51 17.945 13.617 1.517 1.00 1.00 C ATOM 695 O ASP A 51 18.428 13.444 2.635 1.00 1.00 O ATOM 696 CB ASP A 51 19.345 15.594 1.010 1.00 1.00 C ATOM 697 CG ASP A 51 20.654 15.408 1.781 1.00 1.00 C ATOM 698 OD1 ASP A 51 20.514 15.106 3.026 1.00 1.00 O ATOM 699 OD2 ASP A 51 21.751 15.545 1.219 1.00 1.00 O ATOM 0 H ASP A 51 17.313 15.444 -0.595 1.00 1.00 H new ATOM 0 HA ASP A 51 19.562 13.673 0.065 1.00 1.00 H new ATOM 0 HB2 ASP A 51 19.516 16.303 0.200 1.00 1.00 H new ATOM 0 HB3 ASP A 51 18.609 16.043 1.677 1.00 1.00 H new ATOM 704 N MET A 52 16.728 13.235 1.158 1.00 1.00 N ATOM 705 CA MET A 52 15.850 12.555 2.095 1.00 1.00 C ATOM 706 C MET A 52 16.158 11.058 2.148 1.00 1.00 C ATOM 707 O MET A 52 16.693 10.497 1.192 1.00 1.00 O ATOM 708 CB MET A 52 14.394 12.763 1.673 1.00 1.00 C ATOM 709 CG MET A 52 13.914 14.170 2.034 1.00 1.00 C ATOM 710 SD MET A 52 13.596 14.276 3.788 1.00 1.00 S ATOM 711 CE MET A 52 14.787 15.524 4.245 1.00 1.00 C ATOM 0 H MET A 52 16.329 13.384 0.231 1.00 1.00 H new ATOM 0 HA MET A 52 16.013 12.975 3.087 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.297 12.606 0.599 1.00 1.00 H new ATOM 0 HB3 MET A 52 13.761 12.022 2.161 1.00 1.00 H new ATOM 0 HG2 MET A 52 14.667 14.905 1.748 1.00 1.00 H new ATOM 0 HG3 MET A 52 13.008 14.408 1.477 1.00 1.00 H new ATOM 0 HE1 MET A 52 14.723 15.713 5.317 1.00 1.00 H new ATOM 0 HE2 MET A 52 15.790 15.178 3.997 1.00 1.00 H new ATOM 0 HE3 MET A 52 14.576 16.445 3.701 1.00 1.00 H new ATOM 721 N PRO A 53 15.798 10.437 3.303 1.00 1.00 N ATOM 722 CA PRO A 53 15.991 9.008 3.475 1.00 1.00 C ATOM 723 C PRO A 53 14.949 8.214 2.684 1.00 1.00 C ATOM 724 O PRO A 53 13.920 8.758 2.286 1.00 1.00 O ATOM 725 CB PRO A 53 15.899 8.777 4.976 1.00 1.00 C ATOM 726 CG PRO A 53 15.200 10.000 5.543 1.00 1.00 C ATOM 727 CD PRO A 53 15.200 11.078 4.471 1.00 1.00 C ATOM 0 HA PRO A 53 16.951 8.664 3.089 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.339 7.869 5.198 1.00 1.00 H new ATOM 0 HB3 PRO A 53 16.890 8.655 5.414 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.179 9.754 5.837 1.00 1.00 H new ATOM 0 HG3 PRO A 53 15.713 10.352 6.438 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.189 11.425 4.258 1.00 1.00 H new ATOM 0 HD3 PRO A 53 15.777 11.948 4.784 1.00 1.00 H new ATOM 735 N ASP A 54 15.251 6.941 2.479 1.00 1.00 N ATOM 736 CA ASP A 54 14.281 6.024 1.906 1.00 1.00 C ATOM 737 C ASP A 54 13.157 5.780 2.915 1.00 1.00 C ATOM 738 O ASP A 54 13.414 5.397 4.055 1.00 1.00 O ATOM 739 CB ASP A 54 14.924 4.674 1.581 1.00 1.00 C ATOM 740 CG ASP A 54 15.725 4.046 2.723 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.611 4.818 3.256 1.00 1.00 O ATOM 742 OD2 ASP A 54 15.512 2.880 3.086 1.00 1.00 O ATOM 0 H ASP A 54 16.155 6.522 2.700 1.00 1.00 H new ATOM 0 HA ASP A 54 13.896 6.471 0.989 1.00 1.00 H new ATOM 0 HB2 ASP A 54 14.140 3.978 1.282 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.583 4.800 0.722 1.00 1.00 H new ATOM 747 N ASP A 55 11.936 6.013 2.459 1.00 1.00 N ATOM 748 CA ASP A 55 10.769 5.791 3.297 1.00 1.00 C ATOM 749 C ASP A 55 10.482 4.291 3.377 1.00 1.00 C ATOM 750 O ASP A 55 10.325 3.630 2.351 1.00 1.00 O ATOM 751 CB ASP A 55 9.533 6.479 2.715 1.00 1.00 C ATOM 752 CG ASP A 55 8.539 7.007 3.750 1.00 1.00 C ATOM 753 OD1 ASP A 55 8.363 6.244 4.776 1.00 1.00 O ATOM 754 OD2 ASP A 55 7.961 8.092 3.585 1.00 1.00 O ATOM 0 H ASP A 55 11.728 6.353 1.520 1.00 1.00 H new ATOM 0 HA ASP A 55 10.979 6.204 4.284 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.859 7.310 2.090 1.00 1.00 H new ATOM 0 HB3 ASP A 55 9.016 5.774 2.064 1.00 1.00 H new ATOM 759 N ARG A 56 10.422 3.796 4.604 1.00 1.00 N ATOM 760 CA ARG A 56 10.306 2.365 4.831 1.00 1.00 C ATOM 761 C ARG A 56 8.919 2.026 5.380 1.00 1.00 C ATOM 762 O ARG A 56 8.253 2.879 5.965 1.00 1.00 O ATOM 763 CB ARG A 56 11.371 1.875 5.813 1.00 1.00 C ATOM 764 CG ARG A 56 12.775 2.047 5.230 1.00 1.00 C ATOM 765 CD ARG A 56 13.832 2.036 6.336 1.00 1.00 C ATOM 766 NE ARG A 56 15.163 2.350 5.768 1.00 1.00 N ATOM 767 CZ ARG A 56 16.181 2.884 6.475 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.101 2.992 7.818 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.257 3.300 5.832 1.00 1.00 N ATOM 0 H ARG A 56 10.452 4.361 5.453 1.00 1.00 H new ATOM 0 HA ARG A 56 10.454 1.864 3.874 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.291 2.429 6.748 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.198 0.825 6.049 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.978 1.246 4.519 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.831 2.985 4.678 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.574 2.765 7.104 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.855 1.059 6.819 1.00 1.00 H new ATOM 0 HE ARG A 56 15.320 2.150 4.780 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.266 2.669 8.307 1.00 1.00 H new ATOM 0 HH12 ARG A 56 16.875 3.397 8.344 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.309 3.215 4.817 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.036 3.706 6.351 1.00 1.00 H new ATOM 782 N CYS A 57 8.525 0.778 5.173 1.00 1.00 N ATOM 783 CA CYS A 57 7.363 0.236 5.858 1.00 1.00 C ATOM 784 C CYS A 57 7.670 0.182 7.355 1.00 1.00 C ATOM 785 O CYS A 57 8.737 -0.278 7.759 1.00 1.00 O ATOM 786 CB CYS A 57 6.969 -1.135 5.306 1.00 1.00 C ATOM 787 SG CYS A 57 5.805 -1.089 3.894 1.00 1.00 S ATOM 0 H CYS A 57 8.990 0.126 4.541 1.00 1.00 H new ATOM 0 HA CYS A 57 6.503 0.883 5.688 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.873 -1.660 4.997 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.520 -1.719 6.109 1.00 1.00 H new ATOM 792 N THR A 58 6.714 0.658 8.141 1.00 1.00 N ATOM 793 CA THR A 58 6.783 0.500 9.583 1.00 1.00 C ATOM 794 C THR A 58 6.386 -0.922 9.984 1.00 1.00 C ATOM 795 O THR A 58 6.917 -1.470 10.948 1.00 1.00 O ATOM 796 CB THR A 58 5.904 1.578 10.219 1.00 1.00 C ATOM 797 OG1 THR A 58 4.760 1.639 9.371 1.00 1.00 O ATOM 798 CG2 THR A 58 6.521 2.975 10.113 1.00 1.00 C ATOM 0 H THR A 58 5.888 1.153 7.805 1.00 1.00 H new ATOM 0 HA THR A 58 7.802 0.634 9.947 1.00 1.00 H new ATOM 0 HB THR A 58 5.734 1.335 11.268 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.101 0.975 9.662 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.857 3.702 10.580 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.486 2.986 10.621 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.661 3.232 9.063 1.00 1.00 H new ATOM 806 N GLY A 59 5.455 -1.479 9.223 1.00 1.00 N ATOM 807 CA GLY A 59 4.819 -2.726 9.610 1.00 1.00 C ATOM 808 C GLY A 59 3.502 -2.466 10.345 1.00 1.00 C ATOM 809 O GLY A 59 2.602 -3.303 10.329 1.00 1.00 O ATOM 0 H GLY A 59 5.126 -1.089 8.340 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.631 -3.333 8.724 1.00 1.00 H new ATOM 0 HA3 GLY A 59 5.491 -3.297 10.251 1.00 1.00 H new ATOM 813 N GLN A 60 3.433 -1.301 10.973 1.00 1.00 N ATOM 814 CA GLN A 60 2.249 -0.929 11.728 1.00 1.00 C ATOM 815 C GLN A 60 1.390 0.048 10.922 1.00 1.00 C ATOM 816 O GLN A 60 0.511 0.707 11.474 1.00 1.00 O ATOM 817 CB GLN A 60 2.631 -0.332 13.085 1.00 1.00 C ATOM 818 CG GLN A 60 2.978 -1.432 14.090 1.00 1.00 C ATOM 819 CD GLN A 60 3.385 -0.834 15.438 1.00 1.00 C ATOM 820 OE1 GLN A 60 4.554 -0.712 15.764 1.00 1.00 O ATOM 821 NE2 GLN A 60 2.358 -0.471 16.201 1.00 1.00 N ATOM 0 H GLN A 60 4.177 -0.603 10.974 1.00 1.00 H new ATOM 0 HA GLN A 60 1.663 -1.829 11.914 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.483 0.338 12.965 1.00 1.00 H new ATOM 0 HB3 GLN A 60 1.805 0.268 13.468 1.00 1.00 H new ATOM 0 HG2 GLN A 60 2.120 -2.091 14.224 1.00 1.00 H new ATOM 0 HG3 GLN A 60 3.791 -2.044 13.699 1.00 1.00 H new ATOM 0 HE21 GLN A 60 1.403 -0.601 15.867 1.00 1.00 H new ATOM 0 HE22 GLN A 60 2.525 -0.062 17.121 1.00 1.00 H new ATOM 830 N SER A 61 1.674 0.109 9.630 1.00 1.00 N ATOM 831 CA SER A 61 1.012 1.067 8.762 1.00 1.00 C ATOM 832 C SER A 61 0.667 0.411 7.424 1.00 1.00 C ATOM 833 O SER A 61 1.478 -0.325 6.862 1.00 1.00 O ATOM 834 CB SER A 61 1.887 2.302 8.538 1.00 1.00 C ATOM 835 OG SER A 61 2.408 2.817 9.761 1.00 1.00 O ATOM 0 H SER A 61 2.354 -0.490 9.163 1.00 1.00 H new ATOM 0 HA SER A 61 0.091 1.390 9.248 1.00 1.00 H new ATOM 0 HB2 SER A 61 2.711 2.046 7.872 1.00 1.00 H new ATOM 0 HB3 SER A 61 1.302 3.075 8.039 1.00 1.00 H new ATOM 0 HG SER A 61 3.380 2.692 9.781 1.00 1.00 H new ATOM 841 N ALA A 62 -0.536 0.701 6.953 1.00 1.00 N ATOM 842 CA ALA A 62 -0.926 0.316 5.606 1.00 1.00 C ATOM 843 C ALA A 62 -0.363 1.329 4.608 1.00 1.00 C ATOM 844 O ALA A 62 -0.107 0.992 3.453 1.00 1.00 O ATOM 845 CB ALA A 62 -2.449 0.201 5.528 1.00 1.00 C ATOM 0 H ALA A 62 -1.254 1.198 7.479 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.514 -0.660 5.351 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.741 -0.088 4.518 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.794 -0.554 6.235 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -2.900 1.162 5.775 1.00 1.00 H new ATOM 851 N ASP A 63 -0.190 2.551 5.089 1.00 1.00 N ATOM 852 CA ASP A 63 0.367 3.609 4.262 1.00 1.00 C ATOM 853 C ASP A 63 1.871 3.711 4.518 1.00 1.00 C ATOM 854 O ASP A 63 2.355 3.301 5.572 1.00 1.00 O ATOM 855 CB ASP A 63 -0.264 4.961 4.600 1.00 1.00 C ATOM 856 CG ASP A 63 0.368 6.164 3.895 1.00 1.00 C ATOM 857 OD1 ASP A 63 0.285 6.300 2.665 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.976 6.994 4.674 1.00 1.00 O ATOM 0 H ASP A 63 -0.425 2.833 6.041 1.00 1.00 H new ATOM 0 HA ASP A 63 0.162 3.366 3.219 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.323 4.925 4.345 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.201 5.116 5.677 1.00 1.00 H new ATOM 863 N CYS A 64 2.570 4.261 3.535 1.00 1.00 N ATOM 864 CA CYS A 64 3.950 4.671 3.736 1.00 1.00 C ATOM 865 C CYS A 64 3.951 6.007 4.482 1.00 1.00 C ATOM 866 O CYS A 64 3.496 7.019 3.951 1.00 1.00 O ATOM 867 CB CYS A 64 4.713 4.756 2.413 1.00 1.00 C ATOM 868 SG CYS A 64 6.536 4.761 2.577 1.00 1.00 S ATOM 0 H CYS A 64 2.206 4.432 2.597 1.00 1.00 H new ATOM 0 HA CYS A 64 4.471 3.922 4.333 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.421 3.913 1.787 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.407 5.662 1.891 1.00 1.00 H new ATOM 873 N PRO A 65 4.480 5.965 5.735 1.00 1.00 N ATOM 874 CA PRO A 65 4.459 7.136 6.596 1.00 1.00 C ATOM 875 C PRO A 65 5.503 8.162 6.150 1.00 1.00 C ATOM 876 O PRO A 65 5.172 9.137 5.478 1.00 1.00 O ATOM 877 CB PRO A 65 4.711 6.601 7.995 1.00 1.00 C ATOM 878 CG PRO A 65 5.322 5.222 7.809 1.00 1.00 C ATOM 879 CD PRO A 65 5.109 4.808 6.363 1.00 1.00 C ATOM 0 HA PRO A 65 3.511 7.672 6.555 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.385 7.255 8.548 1.00 1.00 H new ATOM 0 HB3 PRO A 65 3.783 6.544 8.564 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.385 5.240 8.048 1.00 1.00 H new ATOM 0 HG3 PRO A 65 4.856 4.504 8.484 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.054 4.560 5.879 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.473 3.925 6.293 1.00 1.00 H new ATOM 887 N ARG A 66 6.742 7.907 6.544 1.00 1.00 N ATOM 888 CA ARG A 66 7.754 8.949 6.554 1.00 1.00 C ATOM 889 C ARG A 66 9.153 8.331 6.601 1.00 1.00 C ATOM 890 O ARG A 66 9.987 8.608 5.741 1.00 1.00 O ATOM 891 CB ARG A 66 7.574 9.879 7.756 1.00 1.00 C ATOM 892 CG ARG A 66 7.906 11.326 7.384 1.00 1.00 C ATOM 893 CD ARG A 66 9.397 11.484 7.077 1.00 1.00 C ATOM 894 NE ARG A 66 9.758 12.920 7.048 1.00 1.00 N ATOM 895 CZ ARG A 66 11.012 13.381 6.860 1.00 1.00 C ATOM 896 NH1 ARG A 66 12.035 12.523 6.659 1.00 1.00 N ATOM 897 NH2 ARG A 66 11.223 14.684 6.875 1.00 1.00 N ATOM 0 H ARG A 66 7.068 6.993 6.859 1.00 1.00 H new ATOM 0 HA ARG A 66 7.641 9.530 5.639 1.00 1.00 H new ATOM 0 HB2 ARG A 66 6.547 9.819 8.116 1.00 1.00 H new ATOM 0 HB3 ARG A 66 8.218 9.553 8.573 1.00 1.00 H new ATOM 0 HG2 ARG A 66 7.318 11.626 6.516 1.00 1.00 H new ATOM 0 HG3 ARG A 66 7.627 11.989 8.203 1.00 1.00 H new ATOM 0 HD2 ARG A 66 9.989 10.967 7.832 1.00 1.00 H new ATOM 0 HD3 ARG A 66 9.630 11.022 6.118 1.00 1.00 H new ATOM 0 HE ARG A 66 9.012 13.603 7.178 1.00 1.00 H new ATOM 0 HH11 ARG A 66 11.863 11.518 6.648 1.00 1.00 H new ATOM 0 HH12 ARG A 66 12.980 12.880 6.518 1.00 1.00 H new ATOM 0 HH21 ARG A 66 10.444 15.325 7.027 1.00 1.00 H new ATOM 0 HH22 ARG A 66 12.165 15.050 6.735 1.00 1.00 H new ATOM 910 N TYR A 67 9.366 7.504 7.615 1.00 1.00 N ATOM 911 CA TYR A 67 10.607 6.757 7.723 1.00 1.00 C ATOM 912 C TYR A 67 10.488 5.642 8.764 1.00 1.00 C ATOM 913 O TYR A 67 9.631 5.700 9.645 1.00 1.00 O ATOM 914 CB TYR A 67 11.665 7.761 8.188 1.00 1.00 C ATOM 915 CG TYR A 67 13.059 7.157 8.366 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.740 6.660 7.274 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.637 7.113 9.619 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.052 6.092 7.442 1.00 1.00 C ATOM 919 CE2 TYR A 67 14.949 6.546 9.787 1.00 1.00 C ATOM 920 CZ TYR A 67 15.593 6.063 8.689 1.00 1.00 C ATOM 921 OH TYR A 67 16.833 5.527 8.848 1.00 1.00 O ATOM 0 H TYR A 67 8.700 7.335 8.369 1.00 1.00 H new ATOM 0 HA TYR A 67 10.860 6.294 6.769 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.722 8.574 7.465 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.346 8.198 9.134 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.289 6.697 6.293 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.104 7.504 10.473 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.595 5.697 6.596 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.412 6.505 10.762 1.00 1.00 H new ATOM 0 HH TYR A 67 17.091 5.575 9.792 1.00 1.00 H new ATOM 931 N HIS A 68 11.358 4.653 8.627 1.00 1.00 N ATOM 932 CA HIS A 68 11.441 3.587 9.612 1.00 1.00 C ATOM 933 C HIS A 68 10.144 2.775 9.599 1.00 1.00 C ATOM 934 O HIS A 68 9.885 2.103 10.621 1.00 1.00 O ATOM 935 CB HIS A 68 11.773 4.151 10.995 1.00 1.00 C ATOM 936 CG HIS A 68 12.513 3.184 11.889 1.00 1.00 C ATOM 937 ND1 HIS A 68 11.983 1.967 12.279 1.00 1.00 N ATOM 938 CD2 HIS A 68 13.747 3.269 12.465 1.00 1.00 C ATOM 939 CE1 HIS A 68 12.866 1.355 13.054 1.00 1.00 C ATOM 940 NE2 HIS A 68 13.958 2.164 13.169 1.00 1.00 N ATOM 941 OXT HIS A 68 9.441 2.844 8.567 1.00 1.00 O ATOM 0 H HIS A 68 12.012 4.567 7.849 1.00 1.00 H new ATOM 0 HA HIS A 68 12.256 2.910 9.354 1.00 1.00 H new ATOM 0 HB2 HIS A 68 12.374 5.052 10.874 1.00 1.00 H new ATOM 0 HB3 HIS A 68 10.847 4.449 11.487 1.00 1.00 H new ATOM 0 HD1 HIS A 68 11.068 1.603 12.015 1.00 1.00 H new ATOM 0 HD2 HIS A 68 14.435 4.095 12.365 1.00 1.00 H new ATOM 0 HE1 HIS A 68 12.743 0.386 13.514 1.00 1.00 H new