USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 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 Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= -1.14 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.655 K(o=-0.65,f=-2) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.092) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -48:sc= 0.958 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -23.852 -8.259 -11.128 1.00 0.00 N ATOM 2 CA THR A 1 -23.694 -8.174 -9.680 1.00 0.00 C ATOM 3 C THR A 1 -24.743 -7.273 -9.072 1.00 0.00 C ATOM 4 O THR A 1 -25.460 -6.569 -9.754 1.00 0.00 O ATOM 5 CB THR A 1 -22.255 -7.676 -9.312 1.00 0.00 C ATOM 6 OG1 THR A 1 -21.665 -8.529 -8.339 1.00 0.00 O ATOM 7 CG2 THR A 1 -22.156 -6.262 -8.698 1.00 0.00 C ATOM 0 H1 THR A 1 -23.119 -8.884 -11.521 1.00 0.00 H new ATOM 0 H2 THR A 1 -24.792 -8.643 -11.353 1.00 0.00 H new ATOM 0 H3 THR A 1 -23.758 -7.310 -11.544 1.00 0.00 H new ATOM 0 HA THR A 1 -23.829 -9.173 -9.266 1.00 0.00 H new ATOM 0 HB THR A 1 -21.753 -7.673 -10.279 1.00 0.00 H new ATOM 0 HG1 THR A 1 -20.766 -8.205 -8.122 1.00 0.00 H new ATOM 0 HG21 THR A 1 -21.112 -6.030 -8.486 1.00 0.00 H new ATOM 0 HG22 THR A 1 -22.555 -5.531 -9.401 1.00 0.00 H new ATOM 0 HG23 THR A 1 -22.731 -6.226 -7.773 1.00 0.00 H new ATOM 17 N PRO A 2 -24.837 -7.303 -7.755 1.00 0.00 N ATOM 18 CA PRO A 2 -25.760 -6.446 -6.890 1.00 0.00 C ATOM 19 C PRO A 2 -25.660 -4.957 -7.138 1.00 0.00 C ATOM 20 O PRO A 2 -25.036 -4.492 -8.100 1.00 0.00 O ATOM 21 CB PRO A 2 -25.368 -6.714 -5.442 1.00 0.00 C ATOM 22 CG PRO A 2 -24.852 -8.160 -5.523 1.00 0.00 C ATOM 23 CD PRO A 2 -24.068 -8.182 -6.839 1.00 0.00 C ATOM 0 HA PRO A 2 -26.786 -6.720 -7.134 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.600 -6.024 -5.091 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.216 -6.619 -4.764 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.217 -8.409 -4.673 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.671 -8.879 -5.531 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -23.051 -7.815 -6.700 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -23.990 -9.194 -7.236 1.00 0.00 H new ATOM 31 N ASP A 3 -26.257 -4.183 -6.250 1.00 0.00 N ATOM 32 CA ASP A 3 -26.137 -2.728 -6.282 1.00 0.00 C ATOM 33 C ASP A 3 -24.691 -2.306 -6.396 1.00 0.00 C ATOM 34 O ASP A 3 -23.931 -2.305 -5.418 1.00 0.00 O ATOM 35 CB ASP A 3 -26.824 -2.103 -5.040 1.00 0.00 C ATOM 36 CG ASP A 3 -26.350 -0.704 -4.620 1.00 0.00 C ATOM 37 OD1 ASP A 3 -27.006 0.298 -5.279 1.00 0.00 O ATOM 38 OD2 ASP A 3 -25.485 -0.519 -3.777 1.00 0.00 O ATOM 0 H ASP A 3 -26.836 -4.538 -5.489 1.00 0.00 H new ATOM 0 HA ASP A 3 -26.650 -2.355 -7.169 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -27.896 -2.056 -5.232 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -26.681 -2.778 -4.196 1.00 0.00 H new ATOM 43 N VAL A 4 -24.282 -1.949 -7.599 1.00 0.00 N ATOM 44 CA VAL A 4 -22.923 -1.477 -7.846 1.00 0.00 C ATOM 45 C VAL A 4 -22.882 0.028 -7.969 1.00 0.00 C ATOM 46 O VAL A 4 -22.089 0.598 -8.732 1.00 0.00 O ATOM 47 CB VAL A 4 -22.347 -2.163 -9.149 1.00 0.00 C ATOM 48 CG1 VAL A 4 -22.698 -1.481 -10.500 1.00 0.00 C ATOM 49 CG2 VAL A 4 -20.806 -2.307 -9.153 1.00 0.00 C ATOM 0 H VAL A 4 -24.873 -1.976 -8.430 1.00 0.00 H new ATOM 0 HA VAL A 4 -22.300 -1.753 -6.996 1.00 0.00 H new ATOM 0 HB VAL A 4 -22.849 -3.129 -9.089 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -22.248 -2.042 -11.319 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -23.780 -1.460 -10.627 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -22.313 -0.461 -10.504 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -20.488 -2.786 -10.079 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -20.348 -1.321 -9.079 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -20.495 -2.916 -8.304 1.00 0.00 H new ATOM 59 N SER A 5 -23.719 0.702 -7.203 1.00 0.00 N ATOM 60 CA SER A 5 -23.693 2.160 -7.121 1.00 0.00 C ATOM 61 C SER A 5 -23.114 2.618 -5.803 1.00 0.00 C ATOM 62 O SER A 5 -22.486 3.680 -5.698 1.00 0.00 O ATOM 63 CB SER A 5 -25.105 2.752 -7.359 1.00 0.00 C ATOM 64 OG SER A 5 -25.308 3.184 -8.708 1.00 0.00 O ATOM 0 H SER A 5 -24.433 0.263 -6.622 1.00 0.00 H new ATOM 0 HA SER A 5 -23.042 2.533 -7.911 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.855 2.002 -7.106 1.00 0.00 H new ATOM 0 HB3 SER A 5 -25.258 3.596 -6.686 1.00 0.00 H new ATOM 0 HG SER A 5 -26.214 3.546 -8.803 1.00 0.00 H new ATOM 70 N SER A 6 -23.308 1.815 -4.774 1.00 0.00 N ATOM 71 CA SER A 6 -22.678 2.049 -3.478 1.00 0.00 C ATOM 72 C SER A 6 -22.091 0.773 -2.923 1.00 0.00 C ATOM 73 O SER A 6 -22.214 0.461 -1.731 1.00 0.00 O ATOM 74 CB SER A 6 -23.678 2.695 -2.487 1.00 0.00 C ATOM 75 OG SER A 6 -23.858 4.097 -2.712 1.00 0.00 O ATOM 0 H SER A 6 -23.902 0.986 -4.807 1.00 0.00 H new ATOM 0 HA SER A 6 -21.856 2.751 -3.621 1.00 0.00 H new ATOM 0 HB2 SER A 6 -24.641 2.192 -2.571 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.324 2.538 -1.468 1.00 0.00 H new ATOM 0 HG SER A 6 -24.499 4.453 -2.062 1.00 0.00 H new ATOM 81 N ALA A 7 -21.463 -0.002 -3.787 1.00 0.00 N ATOM 82 CA ALA A 7 -20.743 -1.205 -3.367 1.00 0.00 C ATOM 83 C ALA A 7 -19.254 -0.970 -3.244 1.00 0.00 C ATOM 84 O ALA A 7 -18.533 -1.720 -2.569 1.00 0.00 O ATOM 85 CB ALA A 7 -21.082 -2.318 -4.375 1.00 0.00 C ATOM 0 H ALA A 7 -21.433 0.176 -4.791 1.00 0.00 H new ATOM 0 HA ALA A 7 -21.060 -1.501 -2.367 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.562 -3.234 -4.094 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -22.157 -2.496 -4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -20.767 -2.013 -5.373 1.00 0.00 H new ATOM 91 N LEU A 8 -18.768 0.085 -3.870 1.00 0.00 N ATOM 92 CA LEU A 8 -17.382 0.514 -3.708 1.00 0.00 C ATOM 93 C LEU A 8 -17.147 1.070 -2.323 1.00 0.00 C ATOM 94 O LEU A 8 -16.063 0.936 -1.741 1.00 0.00 O ATOM 95 CB LEU A 8 -17.001 1.558 -4.797 1.00 0.00 C ATOM 96 CG LEU A 8 -15.511 1.975 -4.919 1.00 0.00 C ATOM 97 CD1 LEU A 8 -15.228 2.515 -6.328 1.00 0.00 C ATOM 98 CD2 LEU A 8 -15.099 3.021 -3.871 1.00 0.00 C ATOM 0 H LEU A 8 -19.315 0.669 -4.503 1.00 0.00 H new ATOM 0 HA LEU A 8 -16.740 -0.358 -3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -17.317 1.163 -5.763 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -17.586 2.459 -4.614 1.00 0.00 H new ATOM 0 HG LEU A 8 -14.916 1.080 -4.735 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -14.180 2.805 -6.403 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -15.444 1.741 -7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -15.859 3.383 -6.518 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -14.047 3.275 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -15.707 3.917 -3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -15.250 2.614 -2.871 1.00 0.00 H new ATOM 110 N ASP A 9 -18.155 1.728 -1.783 1.00 0.00 N ATOM 111 CA ASP A 9 -18.112 2.214 -0.407 1.00 0.00 C ATOM 112 C ASP A 9 -17.674 1.120 0.538 1.00 0.00 C ATOM 113 O ASP A 9 -16.943 1.349 1.511 1.00 0.00 O ATOM 114 CB ASP A 9 -19.486 2.810 -0.002 1.00 0.00 C ATOM 115 CG ASP A 9 -19.636 3.268 1.456 1.00 0.00 C ATOM 116 OD1 ASP A 9 -18.713 3.734 2.107 1.00 0.00 O ATOM 117 OD2 ASP A 9 -20.899 3.076 1.945 1.00 0.00 O ATOM 0 H ASP A 9 -19.022 1.942 -2.276 1.00 0.00 H new ATOM 0 HA ASP A 9 -17.372 3.011 -0.341 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.691 3.663 -0.649 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.254 2.064 -0.205 1.00 0.00 H new ATOM 122 N LYS A 10 -18.127 -0.092 0.273 1.00 0.00 N ATOM 123 CA LYS A 10 -17.906 -1.214 1.180 1.00 0.00 C ATOM 124 C LYS A 10 -16.434 -1.406 1.456 1.00 0.00 C ATOM 125 O LYS A 10 -16.019 -1.743 2.575 1.00 0.00 O ATOM 126 CB LYS A 10 -18.530 -2.502 0.576 1.00 0.00 C ATOM 127 CG LYS A 10 -20.076 -2.460 0.499 1.00 0.00 C ATOM 128 CD LYS A 10 -20.797 -2.880 1.784 1.00 0.00 C ATOM 129 CE LYS A 10 -22.311 -2.735 1.584 1.00 0.00 C ATOM 130 NZ LYS A 10 -23.017 -3.363 2.715 1.00 0.00 N ATOM 0 H LYS A 10 -18.654 -0.330 -0.567 1.00 0.00 H new ATOM 0 HA LYS A 10 -18.391 -0.998 2.132 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -18.128 -2.656 -0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -18.227 -3.360 1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -20.385 -1.447 0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -20.403 -3.110 -0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -20.548 -3.911 2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -20.468 -2.261 2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -22.580 -1.681 1.513 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -22.612 -3.205 0.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -24.044 -3.265 2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -22.768 -4.372 2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -22.738 -2.896 3.601 1.00 0.00 H new ATOM 144 N LEU A 11 -15.614 -1.194 0.441 1.00 0.00 N ATOM 145 CA LEU A 11 -14.163 -1.209 0.610 1.00 0.00 C ATOM 146 C LEU A 11 -13.681 0.098 1.199 1.00 0.00 C ATOM 147 O LEU A 11 -13.421 0.205 2.405 1.00 0.00 O ATOM 148 CB LEU A 11 -13.455 -1.529 -0.738 1.00 0.00 C ATOM 149 CG LEU A 11 -13.933 -2.777 -1.531 1.00 0.00 C ATOM 150 CD1 LEU A 11 -13.177 -2.876 -2.863 1.00 0.00 C ATOM 151 CD2 LEU A 11 -13.764 -4.085 -0.741 1.00 0.00 C ATOM 0 H LEU A 11 -15.925 -1.009 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 11 -13.903 -2.001 1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.562 -0.659 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.390 -1.648 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 11 -14.999 -2.646 -1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.519 -3.754 -3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.366 -1.981 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -12.108 -2.963 -2.669 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -14.114 -4.922 -1.344 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.712 -4.229 -0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -14.346 -4.032 0.179 1.00 0.00 H new ATOM 163 N LYS A 12 -13.590 1.124 0.376 1.00 0.00 N ATOM 164 CA LYS A 12 -12.990 2.406 0.744 1.00 0.00 C ATOM 165 C LYS A 12 -11.685 2.228 1.490 1.00 0.00 C ATOM 166 O LYS A 12 -10.602 2.199 0.878 1.00 0.00 O ATOM 167 CB LYS A 12 -14.022 3.235 1.561 1.00 0.00 C ATOM 168 CG LYS A 12 -13.473 4.605 2.032 1.00 0.00 C ATOM 169 CD LYS A 12 -13.622 5.743 1.018 1.00 0.00 C ATOM 170 CE LYS A 12 -12.350 6.600 1.028 1.00 0.00 C ATOM 171 NZ LYS A 12 -11.911 6.844 -0.358 1.00 0.00 N ATOM 0 H LYS A 12 -13.934 1.097 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.739 2.953 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.911 3.398 0.951 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.334 2.658 2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.985 4.888 2.952 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.417 4.492 2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.793 5.337 0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.489 6.355 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.541 7.547 1.532 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.562 6.094 1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.049 7.425 -0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.713 5.936 -0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.661 7.344 -0.877 1.00 0.00 H new ATOM 185 N GLU A 13 -11.732 2.151 2.805 1.00 0.00 N ATOM 186 CA GLU A 13 -10.576 1.820 3.637 1.00 0.00 C ATOM 187 C GLU A 13 -9.682 0.766 3.019 1.00 0.00 C ATOM 188 O GLU A 13 -8.562 1.059 2.569 1.00 0.00 O ATOM 189 CB GLU A 13 -11.105 1.347 5.023 1.00 0.00 C ATOM 190 CG GLU A 13 -10.204 1.639 6.269 1.00 0.00 C ATOM 191 CD GLU A 13 -9.395 2.939 6.291 1.00 0.00 C ATOM 192 OE1 GLU A 13 -10.160 4.059 6.417 1.00 0.00 O ATOM 193 OE2 GLU A 13 -8.175 2.965 6.204 1.00 0.00 O ATOM 0 H GLU A 13 -12.584 2.318 3.340 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.955 2.710 3.737 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.076 1.813 5.191 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.273 0.271 4.972 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.844 1.631 7.151 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.504 0.810 6.375 1.00 0.00 H new ATOM 200 N PHE A 14 -10.116 -0.478 3.031 1.00 0.00 N ATOM 201 CA PHE A 14 -9.311 -1.621 2.595 1.00 0.00 C ATOM 202 C PHE A 14 -8.500 -1.398 1.335 1.00 0.00 C ATOM 203 O PHE A 14 -7.446 -2.061 1.158 1.00 0.00 O ATOM 204 CB PHE A 14 -10.230 -2.865 2.362 1.00 0.00 C ATOM 205 CG PHE A 14 -9.752 -3.868 1.300 1.00 0.00 C ATOM 206 CD1 PHE A 14 -8.576 -4.599 1.491 1.00 0.00 C ATOM 207 CD2 PHE A 14 -10.489 -4.046 0.125 1.00 0.00 C ATOM 208 CE1 PHE A 14 -8.181 -5.546 0.549 1.00 0.00 C ATOM 209 CE2 PHE A 14 -10.099 -4.997 -0.812 1.00 0.00 C ATOM 210 CZ PHE A 14 -8.946 -5.750 -0.598 1.00 0.00 C ATOM 0 H PHE A 14 -11.051 -0.736 3.347 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.598 -1.778 3.404 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.339 -3.394 3.309 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.221 -2.511 2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.973 -4.429 2.370 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.366 -3.442 -0.056 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.282 -6.122 0.707 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -10.688 -5.152 -1.704 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.645 -6.493 -1.322 1.00 0.00 H new ATOM 220 N GLY A 15 -8.885 -0.500 0.453 1.00 0.00 N ATOM 221 CA GLY A 15 -8.163 -0.268 -0.798 1.00 0.00 C ATOM 222 C GLY A 15 -7.057 0.742 -0.590 1.00 0.00 C ATOM 223 O GLY A 15 -5.954 0.640 -1.142 1.00 0.00 O ATOM 0 H GLY A 15 -9.705 0.094 0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.744 -1.206 -1.162 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.853 0.091 -1.562 1.00 0.00 H new ATOM 227 N ASN A 16 -7.351 1.765 0.193 1.00 0.00 N ATOM 228 CA ASN A 16 -6.349 2.728 0.639 1.00 0.00 C ATOM 229 C ASN A 16 -5.174 2.047 1.303 1.00 0.00 C ATOM 230 O ASN A 16 -4.041 2.556 1.295 1.00 0.00 O ATOM 231 CB ASN A 16 -7.012 3.745 1.617 1.00 0.00 C ATOM 232 CG ASN A 16 -6.091 4.732 2.343 1.00 0.00 C ATOM 233 OD1 ASN A 16 -4.982 5.025 1.922 1.00 0.00 O ATOM 234 ND2 ASN A 16 -6.512 5.282 3.450 1.00 0.00 N ATOM 0 H ASN A 16 -8.291 1.955 0.540 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.965 3.254 -0.235 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.747 4.322 1.055 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.559 3.179 2.371 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.918 5.944 3.948 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.435 5.049 3.816 1.00 0.00 H new ATOM 241 N THR A 17 -5.416 0.906 1.920 1.00 0.00 N ATOM 242 CA THR A 17 -4.391 0.210 2.696 1.00 0.00 C ATOM 243 C THR A 17 -3.158 -0.069 1.868 1.00 0.00 C ATOM 244 O THR A 17 -2.040 -0.191 2.391 1.00 0.00 O ATOM 245 CB THR A 17 -4.962 -1.123 3.291 1.00 0.00 C ATOM 246 OG1 THR A 17 -5.987 -0.847 4.236 1.00 0.00 O ATOM 247 CG2 THR A 17 -3.960 -2.014 4.056 1.00 0.00 C ATOM 0 H THR A 17 -6.320 0.433 1.902 1.00 0.00 H new ATOM 0 HA THR A 17 -4.098 0.866 3.516 1.00 0.00 H new ATOM 0 HB THR A 17 -5.295 -1.656 2.401 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.334 -1.689 4.597 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.470 -2.906 4.420 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.150 -2.307 3.388 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.551 -1.460 4.901 1.00 0.00 H new ATOM 255 N LEU A 18 -3.334 -0.208 0.567 1.00 0.00 N ATOM 256 CA LEU A 18 -2.213 -0.394 -0.351 1.00 0.00 C ATOM 257 C LEU A 18 -1.473 0.902 -0.583 1.00 0.00 C ATOM 258 O LEU A 18 -0.234 0.954 -0.585 1.00 0.00 O ATOM 259 CB LEU A 18 -2.705 -0.999 -1.697 1.00 0.00 C ATOM 260 CG LEU A 18 -3.926 -1.957 -1.670 1.00 0.00 C ATOM 261 CD1 LEU A 18 -4.014 -2.735 -2.991 1.00 0.00 C ATOM 262 CD2 LEU A 18 -3.884 -2.942 -0.490 1.00 0.00 C ATOM 0 H LEU A 18 -4.248 -0.196 0.114 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.515 -1.095 0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.946 -0.172 -2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.870 -1.537 -2.145 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.812 -1.336 -1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.874 -3.404 -2.962 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.127 -2.035 -3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.104 -3.319 -3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.762 -3.586 -0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.983 -3.552 -0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.876 -2.386 0.448 1.00 0.00 H new ATOM 274 N GLU A 19 -2.215 1.980 -0.759 1.00 0.00 N ATOM 275 CA GLU A 19 -1.625 3.290 -1.032 1.00 0.00 C ATOM 276 C GLU A 19 -1.440 4.104 0.228 1.00 0.00 C ATOM 277 O GLU A 19 -1.491 5.344 0.214 1.00 0.00 O ATOM 278 CB GLU A 19 -2.546 4.034 -2.042 1.00 0.00 C ATOM 279 CG GLU A 19 -1.906 5.184 -2.887 1.00 0.00 C ATOM 280 CD GLU A 19 -0.939 4.807 -4.012 1.00 0.00 C ATOM 281 OE1 GLU A 19 -1.555 4.529 -5.194 1.00 0.00 O ATOM 282 OE2 GLU A 19 0.274 4.761 -3.859 1.00 0.00 O ATOM 0 H GLU A 19 -3.234 1.980 -0.719 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.630 3.152 -1.455 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.954 3.296 -2.732 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.387 4.451 -1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.717 5.764 -3.327 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.376 5.845 -2.201 1.00 0.00 H new ATOM 289 N ASP A 20 -1.195 3.433 1.337 1.00 0.00 N ATOM 290 CA ASP A 20 -0.832 4.092 2.589 1.00 0.00 C ATOM 291 C ASP A 20 0.273 3.334 3.290 1.00 0.00 C ATOM 292 O ASP A 20 1.256 3.904 3.779 1.00 0.00 O ATOM 293 CB ASP A 20 -2.079 4.260 3.495 1.00 0.00 C ATOM 294 CG ASP A 20 -2.025 5.384 4.541 1.00 0.00 C ATOM 295 OD1 ASP A 20 -1.469 5.261 5.623 1.00 0.00 O ATOM 296 OD2 ASP A 20 -2.639 6.530 4.119 1.00 0.00 O ATOM 0 H ASP A 20 -1.240 2.416 1.401 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.452 5.088 2.364 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.944 4.432 2.855 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.251 3.318 4.016 1.00 0.00 H new ATOM 301 N LYS A 21 0.140 2.020 3.326 1.00 0.00 N ATOM 302 CA LYS A 21 1.153 1.142 3.908 1.00 0.00 C ATOM 303 C LYS A 21 2.373 1.043 3.022 1.00 0.00 C ATOM 304 O LYS A 21 3.508 0.881 3.494 1.00 0.00 O ATOM 305 CB LYS A 21 0.534 -0.263 4.153 1.00 0.00 C ATOM 306 CG LYS A 21 1.401 -1.429 3.617 1.00 0.00 C ATOM 307 CD LYS A 21 1.402 -1.598 2.095 1.00 0.00 C ATOM 308 CE LYS A 21 0.565 -2.829 1.722 1.00 0.00 C ATOM 309 NZ LYS A 21 1.454 -3.890 1.217 1.00 0.00 N ATOM 0 H LYS A 21 -0.671 1.527 2.954 1.00 0.00 H new ATOM 0 HA LYS A 21 1.479 1.565 4.858 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.379 -0.400 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.447 -0.305 3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.428 -1.279 3.950 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.052 -2.357 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.993 -0.707 1.618 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.423 -1.714 1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.014 -3.185 2.592 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.172 -2.565 0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.889 -4.725 0.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.961 -3.547 0.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.141 -4.148 1.954 1.00 0.00 H new ATOM 323 N ALA A 22 2.164 1.112 1.720 1.00 0.00 N ATOM 324 CA ALA A 22 3.264 1.101 0.758 1.00 0.00 C ATOM 325 C ALA A 22 4.045 2.394 0.816 1.00 0.00 C ATOM 326 O ALA A 22 5.241 2.456 0.502 1.00 0.00 O ATOM 327 CB ALA A 22 2.665 0.828 -0.632 1.00 0.00 C ATOM 0 H ALA A 22 1.238 1.177 1.297 1.00 0.00 H new ATOM 0 HA ALA A 22 3.981 0.315 0.995 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.462 0.813 -1.375 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.157 -0.136 -0.626 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.951 1.613 -0.881 1.00 0.00 H new ATOM 333 N ARG A 23 3.369 3.462 1.194 1.00 0.00 N ATOM 334 CA ARG A 23 4.006 4.750 1.454 1.00 0.00 C ATOM 335 C ARG A 23 5.195 4.610 2.373 1.00 0.00 C ATOM 336 O ARG A 23 6.338 4.926 2.017 1.00 0.00 O ATOM 337 CB ARG A 23 2.939 5.717 2.051 1.00 0.00 C ATOM 338 CG ARG A 23 1.857 6.151 1.024 1.00 0.00 C ATOM 339 CD ARG A 23 2.000 7.622 0.613 1.00 0.00 C ATOM 340 NE ARG A 23 3.357 7.815 0.041 1.00 0.00 N ATOM 341 CZ ARG A 23 3.649 7.930 -1.249 1.00 0.00 C ATOM 342 NH1 ARG A 23 2.773 7.880 -2.208 1.00 0.00 N ATOM 343 NH2 ARG A 23 4.885 8.100 -1.568 1.00 0.00 N ATOM 0 H ARG A 23 2.358 3.466 1.331 1.00 0.00 H new ATOM 0 HA ARG A 23 4.389 5.158 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.452 5.232 2.897 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.440 6.605 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.927 5.520 0.138 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.868 5.990 1.452 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.238 7.888 -0.119 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.855 8.273 1.475 1.00 0.00 H new ATOM 0 HE ARG A 23 4.135 7.864 0.699 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.786 7.744 -1.990 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.073 7.976 -3.178 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.598 8.142 -0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.151 8.193 -2.548 1.00 0.00 H new ATOM 357 N GLU A 24 4.944 4.159 3.588 1.00 0.00 N ATOM 358 CA GLU A 24 5.964 4.130 4.633 1.00 0.00 C ATOM 359 C GLU A 24 7.041 3.117 4.323 1.00 0.00 C ATOM 360 O GLU A 24 8.241 3.362 4.515 1.00 0.00 O ATOM 361 CB GLU A 24 5.270 3.819 5.989 1.00 0.00 C ATOM 362 CG GLU A 24 3.989 4.647 6.340 1.00 0.00 C ATOM 363 CD GLU A 24 2.954 4.026 7.281 1.00 0.00 C ATOM 364 OE1 GLU A 24 2.959 2.841 7.586 1.00 0.00 O ATOM 365 OE2 GLU A 24 2.033 4.914 7.745 1.00 0.00 O ATOM 0 H GLU A 24 4.035 3.803 3.882 1.00 0.00 H new ATOM 0 HA GLU A 24 6.457 5.101 4.688 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.003 2.762 5.998 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.999 3.970 6.785 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.314 5.590 6.780 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.484 4.889 5.405 1.00 0.00 H new ATOM 372 N LEU A 25 6.633 1.950 3.862 1.00 0.00 N ATOM 373 CA LEU A 25 7.573 0.907 3.456 1.00 0.00 C ATOM 374 C LEU A 25 8.497 1.379 2.357 1.00 0.00 C ATOM 375 O LEU A 25 9.604 0.846 2.173 1.00 0.00 O ATOM 376 CB LEU A 25 6.805 -0.373 3.016 1.00 0.00 C ATOM 377 CG LEU A 25 7.434 -1.257 1.906 1.00 0.00 C ATOM 378 CD1 LEU A 25 7.046 -2.727 2.118 1.00 0.00 C ATOM 379 CD2 LEU A 25 7.026 -0.813 0.491 1.00 0.00 C ATOM 0 H LEU A 25 5.651 1.694 3.757 1.00 0.00 H new ATOM 0 HA LEU A 25 8.193 0.667 4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.663 -0.997 3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.814 -0.068 2.678 1.00 0.00 H new ATOM 0 HG LEU A 25 8.515 -1.141 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.493 -3.338 1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.408 -3.062 3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.961 -2.826 2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.495 -1.466 -0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.942 -0.871 0.390 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.351 0.214 0.324 1.00 0.00 H new ATOM 391 N ILE A 26 8.064 2.358 1.586 1.00 0.00 N ATOM 392 CA ILE A 26 8.839 2.859 0.452 1.00 0.00 C ATOM 393 C ILE A 26 10.018 3.685 0.909 1.00 0.00 C ATOM 394 O ILE A 26 11.065 3.745 0.249 1.00 0.00 O ATOM 395 CB ILE A 26 7.917 3.660 -0.557 1.00 0.00 C ATOM 396 CG1 ILE A 26 7.339 2.805 -1.730 1.00 0.00 C ATOM 397 CG2 ILE A 26 8.630 4.905 -1.170 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.904 3.157 -2.175 1.00 0.00 C ATOM 0 H ILE A 26 7.170 2.831 1.722 1.00 0.00 H new ATOM 0 HA ILE A 26 9.241 1.999 -0.083 1.00 0.00 H new ATOM 0 HB ILE A 26 7.086 3.977 0.073 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.001 2.908 -2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.360 1.756 -1.435 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.950 5.414 -1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.921 5.588 -0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.518 4.584 -1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.606 2.502 -2.994 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.220 3.024 -1.337 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.871 4.194 -2.510 1.00 0.00 H new ATOM 410 N SER A 27 9.864 4.361 2.032 1.00 0.00 N ATOM 411 CA SER A 27 10.965 5.099 2.646 1.00 0.00 C ATOM 412 C SER A 27 12.008 4.154 3.195 1.00 0.00 C ATOM 413 O SER A 27 13.220 4.397 3.117 1.00 0.00 O ATOM 414 CB SER A 27 10.440 6.066 3.737 1.00 0.00 C ATOM 415 OG SER A 27 10.635 5.567 5.065 1.00 0.00 O ATOM 0 H SER A 27 8.984 4.418 2.544 1.00 0.00 H new ATOM 0 HA SER A 27 11.444 5.703 1.875 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.945 7.027 3.637 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.377 6.246 3.575 1.00 0.00 H new ATOM 0 HG SER A 27 10.288 6.216 5.712 1.00 0.00 H new ATOM 421 N ARG A 28 11.552 3.055 3.766 1.00 0.00 N ATOM 422 CA ARG A 28 12.436 1.978 4.204 1.00 0.00 C ATOM 423 C ARG A 28 13.149 1.330 3.039 1.00 0.00 C ATOM 424 O ARG A 28 14.285 0.844 3.165 1.00 0.00 O ATOM 425 CB ARG A 28 11.597 0.937 4.997 1.00 0.00 C ATOM 426 CG ARG A 28 12.210 -0.487 5.061 1.00 0.00 C ATOM 427 CD ARG A 28 11.151 -1.573 5.294 1.00 0.00 C ATOM 428 NE ARG A 28 10.589 -1.394 6.657 1.00 0.00 N ATOM 429 CZ ARG A 28 9.783 -2.247 7.276 1.00 0.00 C ATOM 430 NH1 ARG A 28 9.370 -3.369 6.764 1.00 0.00 N ATOM 431 NH2 ARG A 28 9.389 -1.938 8.460 1.00 0.00 N ATOM 0 H ARG A 28 10.563 2.879 3.941 1.00 0.00 H new ATOM 0 HA ARG A 28 13.211 2.393 4.849 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.459 1.303 6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.607 0.870 4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.739 -0.694 4.131 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.948 -0.526 5.862 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.362 -1.500 4.546 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.595 -2.563 5.194 1.00 0.00 H new ATOM 0 HE ARG A 28 10.844 -0.544 7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.666 -3.642 5.827 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.750 -3.976 7.300 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.697 -1.065 8.888 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.769 -2.566 8.971 1.00 0.00 H new ATOM 445 N ILE A 29 12.506 1.300 1.888 1.00 0.00 N ATOM 446 CA ILE A 29 13.012 0.562 0.733 1.00 0.00 C ATOM 447 C ILE A 29 14.149 1.303 0.068 1.00 0.00 C ATOM 448 O ILE A 29 15.086 0.705 -0.480 1.00 0.00 O ATOM 449 CB ILE A 29 11.849 0.226 -0.287 1.00 0.00 C ATOM 450 CG1 ILE A 29 11.057 -1.081 0.039 1.00 0.00 C ATOM 451 CG2 ILE A 29 12.344 0.137 -1.764 1.00 0.00 C ATOM 452 CD1 ILE A 29 11.770 -2.097 0.957 1.00 0.00 C ATOM 0 H ILE A 29 11.622 1.782 1.721 1.00 0.00 H new ATOM 0 HA ILE A 29 13.411 -0.388 1.089 1.00 0.00 H new ATOM 0 HB ILE A 29 11.172 1.072 -0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.112 -0.802 0.505 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.815 -1.578 -0.900 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.502 -0.096 -2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 29 12.779 1.091 -2.060 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.097 -0.647 -1.849 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.125 -2.962 1.112 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.701 -2.418 0.490 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.988 -1.629 1.917 1.00 0.00 H new ATOM 464 N LYS A 30 14.089 2.621 0.106 1.00 0.00 N ATOM 465 CA LYS A 30 15.149 3.460 -0.446 1.00 0.00 C ATOM 466 C LYS A 30 16.475 3.171 0.219 1.00 0.00 C ATOM 467 O LYS A 30 17.545 3.250 -0.399 1.00 0.00 O ATOM 468 CB LYS A 30 14.764 4.957 -0.286 1.00 0.00 C ATOM 469 CG LYS A 30 15.574 5.688 0.814 1.00 0.00 C ATOM 470 CD LYS A 30 14.727 6.418 1.859 1.00 0.00 C ATOM 471 CE LYS A 30 15.638 6.932 2.982 1.00 0.00 C ATOM 472 NZ LYS A 30 16.421 8.080 2.490 1.00 0.00 N ATOM 0 H LYS A 30 13.313 3.142 0.516 1.00 0.00 H new ATOM 0 HA LYS A 30 15.260 3.233 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.916 5.467 -1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 30 13.702 5.028 -0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.206 4.961 1.323 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.238 6.409 0.337 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.196 7.250 1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.972 5.745 2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 30 15.040 7.228 3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 30 16.306 6.138 3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 16.923 8.524 3.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.111 7.753 1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.782 8.774 2.053 1.00 0.00 H new ATOM 486 N GLN A 31 16.431 2.859 1.501 1.00 0.00 N ATOM 487 CA GLN A 31 17.639 2.696 2.308 1.00 0.00 C ATOM 488 C GLN A 31 18.085 1.254 2.360 1.00 0.00 C ATOM 489 O GLN A 31 18.475 0.736 3.419 1.00 0.00 O ATOM 490 CB GLN A 31 17.352 3.231 3.730 1.00 0.00 C ATOM 491 CG GLN A 31 18.483 4.087 4.390 1.00 0.00 C ATOM 492 CD GLN A 31 18.558 4.173 5.920 1.00 0.00 C ATOM 493 OE1 GLN A 31 17.857 4.954 6.543 1.00 0.00 O ATOM 494 NE2 GLN A 31 19.366 3.382 6.580 1.00 0.00 N ATOM 0 H GLN A 31 15.563 2.711 2.016 1.00 0.00 H new ATOM 0 HA GLN A 31 18.452 3.260 1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.445 3.834 3.692 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.143 2.381 4.380 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.438 3.699 4.036 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.391 5.104 4.008 1.00 0.00 H new ATOM 0 HE21 GLN A 31 19.959 2.723 6.076 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.402 3.425 7.598 1.00 0.00 H new ATOM 503 N SER A 32 18.061 0.582 1.224 1.00 0.00 N ATOM 504 CA SER A 32 18.512 -0.805 1.137 1.00 0.00 C ATOM 505 C SER A 32 18.448 -1.316 -0.283 1.00 0.00 C ATOM 506 O SER A 32 17.924 -2.405 -0.561 1.00 0.00 O ATOM 507 CB SER A 32 17.700 -1.706 2.101 1.00 0.00 C ATOM 508 OG SER A 32 18.515 -2.657 2.794 1.00 0.00 O ATOM 0 H SER A 32 17.733 0.972 0.341 1.00 0.00 H new ATOM 0 HA SER A 32 19.557 -0.840 1.445 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.184 -1.079 2.828 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.933 -2.236 1.536 1.00 0.00 H new ATOM 0 HG SER A 32 17.954 -3.197 3.389 1.00 0.00 H new ATOM 514 N GLU A 33 18.995 -0.551 -1.210 1.00 0.00 N ATOM 515 CA GLU A 33 18.886 -0.865 -2.634 1.00 0.00 C ATOM 516 C GLU A 33 20.236 -0.886 -3.315 1.00 0.00 C ATOM 517 O GLU A 33 20.357 -0.590 -4.515 1.00 0.00 O ATOM 518 CB GLU A 33 17.947 0.190 -3.286 1.00 0.00 C ATOM 519 CG GLU A 33 16.564 -0.314 -3.813 1.00 0.00 C ATOM 520 CD GLU A 33 16.103 0.135 -5.202 1.00 0.00 C ATOM 521 OE1 GLU A 33 16.260 1.274 -5.620 1.00 0.00 O ATOM 522 OE2 GLU A 33 15.502 -0.851 -5.925 1.00 0.00 O ATOM 0 H GLU A 33 19.523 0.298 -1.007 1.00 0.00 H new ATOM 0 HA GLU A 33 18.472 -1.866 -2.753 1.00 0.00 H new ATOM 0 HB2 GLU A 33 17.763 0.977 -2.555 1.00 0.00 H new ATOM 0 HB3 GLU A 33 18.480 0.648 -4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 33 16.584 -1.404 -3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 33 15.804 -0.005 -3.096 1.00 0.00 H new ATOM 529 N LEU A 34 21.270 -1.256 -2.584 1.00 0.00 N ATOM 530 CA LEU A 34 22.595 -1.459 -3.166 1.00 0.00 C ATOM 531 C LEU A 34 22.717 -2.835 -3.777 1.00 0.00 C ATOM 532 O LEU A 34 23.316 -3.023 -4.846 1.00 0.00 O ATOM 533 CB LEU A 34 23.711 -1.233 -2.103 1.00 0.00 C ATOM 534 CG LEU A 34 23.646 -2.065 -0.794 1.00 0.00 C ATOM 535 CD1 LEU A 34 25.056 -2.483 -0.352 1.00 0.00 C ATOM 536 CD2 LEU A 34 22.955 -1.307 0.351 1.00 0.00 C ATOM 0 H LEU A 34 21.223 -1.425 -1.579 1.00 0.00 H new ATOM 0 HA LEU A 34 22.724 -0.723 -3.960 1.00 0.00 H new ATOM 0 HB2 LEU A 34 24.671 -1.432 -2.579 1.00 0.00 H new ATOM 0 HB3 LEU A 34 23.704 -0.178 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 34 23.049 -2.950 -1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 34 24.991 -3.065 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 34 25.518 -3.087 -1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 34 25.661 -1.593 -0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 34 22.936 -1.933 1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 34 23.504 -0.390 0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 34 21.934 -1.060 0.060 1.00 0.00 H new ATOM 548 N SER A 35 22.129 -3.820 -3.124 1.00 0.00 N ATOM 549 CA SER A 35 22.325 -5.216 -3.503 1.00 0.00 C ATOM 550 C SER A 35 23.793 -5.577 -3.479 1.00 0.00 C ATOM 551 O SER A 35 24.242 -6.526 -4.137 1.00 0.00 O ATOM 552 CB SER A 35 21.689 -5.510 -4.885 1.00 0.00 C ATOM 553 OG SER A 35 22.620 -5.382 -5.965 1.00 0.00 O ATOM 0 H SER A 35 21.509 -3.683 -2.326 1.00 0.00 H new ATOM 0 HA SER A 35 21.818 -5.844 -2.770 1.00 0.00 H new ATOM 0 HB2 SER A 35 21.279 -6.520 -4.883 1.00 0.00 H new ATOM 0 HB3 SER A 35 20.855 -4.828 -5.048 1.00 0.00 H new ATOM 0 HG SER A 35 23.110 -4.538 -5.876 1.00 0.00 H new ATOM 559 N ALA A 36 24.565 -4.843 -2.698 1.00 0.00 N ATOM 560 CA ALA A 36 26.020 -4.980 -2.705 1.00 0.00 C ATOM 561 C ALA A 36 26.467 -6.030 -1.715 1.00 0.00 C ATOM 562 O ALA A 36 26.901 -7.131 -2.081 1.00 0.00 O ATOM 563 CB ALA A 36 26.636 -3.597 -2.423 1.00 0.00 C ATOM 0 H ALA A 36 24.212 -4.142 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 36 26.367 -5.323 -3.680 1.00 0.00 H new ATOM 0 HB1 ALA A 36 27.723 -3.676 -2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 36 26.323 -2.895 -3.196 1.00 0.00 H new ATOM 0 HB3 ALA A 36 26.299 -3.240 -1.450 1.00 0.00 H new ATOM 569 N LYS A 37 26.351 -5.715 -0.438 1.00 0.00 N ATOM 570 CA LYS A 37 26.775 -6.621 0.626 1.00 0.00 C ATOM 571 C LYS A 37 26.368 -6.093 1.982 1.00 0.00 C ATOM 572 O LYS A 37 27.077 -6.252 2.984 1.00 0.00 O ATOM 573 CB LYS A 37 28.313 -6.830 0.551 1.00 0.00 C ATOM 574 CG LYS A 37 28.792 -8.132 1.239 1.00 0.00 C ATOM 575 CD LYS A 37 29.081 -9.300 0.291 1.00 0.00 C ATOM 576 CE LYS A 37 30.592 -9.563 0.259 1.00 0.00 C ATOM 577 NZ LYS A 37 30.848 -10.986 0.544 1.00 0.00 N ATOM 0 H LYS A 37 25.964 -4.832 -0.106 1.00 0.00 H new ATOM 0 HA LYS A 37 26.280 -7.582 0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 37 28.619 -6.847 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 37 28.811 -5.979 1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 37 29.696 -7.913 1.807 1.00 0.00 H new ATOM 0 HG3 LYS A 37 28.034 -8.446 1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 37 28.552 -10.193 0.623 1.00 0.00 H new ATOM 0 HD3 LYS A 37 28.719 -9.069 -0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.998 -9.298 -0.717 1.00 0.00 H new ATOM 0 HE3 LYS A 37 31.097 -8.937 0.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 31.872 -11.166 0.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 30.474 -11.224 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 30.378 -11.574 -0.174 1.00 0.00 H new ATOM 591 N MET A 38 25.220 -5.445 2.033 1.00 0.00 N ATOM 592 CA MET A 38 24.736 -4.808 3.257 1.00 0.00 C ATOM 593 C MET A 38 23.837 -5.746 4.027 1.00 0.00 C ATOM 594 O MET A 38 23.814 -5.765 5.296 1.00 0.00 O ATOM 595 CB MET A 38 24.010 -3.481 2.894 1.00 0.00 C ATOM 596 CG MET A 38 22.872 -3.035 3.838 1.00 0.00 C ATOM 597 SD MET A 38 23.213 -1.383 4.467 1.00 0.00 S ATOM 598 CE MET A 38 21.613 -1.050 5.218 1.00 0.00 C ATOM 599 OXT MET A 38 23.105 -6.514 3.328 1.00 0.00 O ATOM 0 H MET A 38 24.594 -5.342 1.234 1.00 0.00 H new ATOM 0 HA MET A 38 25.581 -4.573 3.905 1.00 0.00 H new ATOM 0 HB2 MET A 38 24.754 -2.685 2.857 1.00 0.00 H new ATOM 0 HB3 MET A 38 23.600 -3.581 1.889 1.00 0.00 H new ATOM 0 HG2 MET A 38 21.921 -3.042 3.305 1.00 0.00 H new ATOM 0 HG3 MET A 38 22.778 -3.737 4.666 1.00 0.00 H new ATOM 0 HE1 MET A 38 21.622 -0.058 5.669 1.00 0.00 H new ATOM 0 HE2 MET A 38 20.836 -1.094 4.454 1.00 0.00 H new ATOM 0 HE3 MET A 38 21.409 -1.796 5.986 1.00 0.00 H new TER 609 MET A 38