USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 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 23 MET CE :methyl -160:sc= -0.137 (180deg=-0.706) USER MOD Single : A 26 ASN : amide:sc= -0.104 K(o=-0.1,f=-2!) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0324 F(o=-1,f=-0.032) USER MOD Single : A 32 THR OG1 : rot -74:sc= 1.3 USER MOD Single : A 35 GLN : amide:sc= 0.392 K(o=0.39,f=-1.5) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -2.32 K(o=-2.3,f=-2.9) USER MOD Single : A 45 LYS NZ :NH3+ -168:sc= -0.0222 (180deg=-0.18) USER MOD Single : A 47 SER OG : rot -81:sc= 0.355 USER MOD Single : A 48 ASN : amide:sc= -0.294 X(o=-0.29,f=-0.0048) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.729 X(o=-0.73,f=-0.26) USER MOD Single : A 56 SER OG : rot 73:sc= 0.443 USER MOD Single : A 59 THR OG1 : rot -74:sc= 0.351 USER MOD Single : A 103 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 0.803 -1.914 -1.730 1.00 0.00 N ATOM 19 CA MET A 23 -0.026 -2.888 -2.475 1.00 0.00 C ATOM 20 C MET A 23 -0.682 -2.235 -3.705 1.00 0.00 C ATOM 21 O MET A 23 -0.453 -2.681 -4.824 1.00 0.00 O ATOM 22 CB MET A 23 -1.098 -3.512 -1.531 1.00 0.00 C ATOM 23 CG MET A 23 -2.083 -4.515 -2.184 1.00 0.00 C ATOM 24 SD MET A 23 -3.369 -3.725 -3.189 1.00 0.00 S ATOM 25 CE MET A 23 -4.255 -2.758 -1.960 1.00 0.00 C ATOM 0 HA MET A 23 0.622 -3.686 -2.838 1.00 0.00 H new ATOM 0 HB2 MET A 23 -0.583 -4.019 -0.715 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.677 -2.702 -1.087 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.520 -5.208 -2.809 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.558 -5.106 -1.401 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.248 -2.514 -2.336 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.347 -3.335 -1.040 1.00 0.00 H new ATOM 0 HE3 MET A 23 -3.707 -1.838 -1.757 1.00 0.00 H new ATOM 35 N LEU A 24 -1.461 -1.150 -3.470 1.00 0.00 N ATOM 36 CA LEU A 24 -2.170 -0.403 -4.541 1.00 0.00 C ATOM 37 C LEU A 24 -1.197 0.101 -5.634 1.00 0.00 C ATOM 38 O LEU A 24 -1.552 0.106 -6.821 1.00 0.00 O ATOM 39 CB LEU A 24 -2.984 0.802 -3.963 1.00 0.00 C ATOM 40 CG LEU A 24 -2.178 1.931 -3.219 1.00 0.00 C ATOM 41 CD1 LEU A 24 -2.866 3.307 -3.329 1.00 0.00 C ATOM 42 CD2 LEU A 24 -1.919 1.570 -1.738 1.00 0.00 C ATOM 0 H LEU A 24 -1.616 -0.769 -2.537 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.866 -1.107 -4.997 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.530 1.264 -4.785 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.726 0.406 -3.270 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.214 2.002 -3.723 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.273 4.054 -2.801 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.952 3.588 -4.379 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.860 3.253 -2.886 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.360 2.374 -1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.871 1.434 -1.225 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.343 0.646 -1.684 1.00 0.00 H new ATOM 54 N LEU A 25 0.033 0.494 -5.213 1.00 0.00 N ATOM 55 CA LEU A 25 1.093 0.963 -6.129 1.00 0.00 C ATOM 56 C LEU A 25 1.466 -0.158 -7.100 1.00 0.00 C ATOM 57 O LEU A 25 1.221 -0.049 -8.295 1.00 0.00 O ATOM 58 CB LEU A 25 2.373 1.437 -5.360 1.00 0.00 C ATOM 59 CG LEU A 25 2.342 2.854 -4.704 1.00 0.00 C ATOM 60 CD1 LEU A 25 2.092 3.955 -5.758 1.00 0.00 C ATOM 61 CD2 LEU A 25 1.330 2.936 -3.543 1.00 0.00 C ATOM 0 H LEU A 25 0.312 0.493 -4.232 1.00 0.00 H new ATOM 0 HA LEU A 25 0.699 1.821 -6.675 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.582 0.709 -4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.212 1.407 -6.055 1.00 0.00 H new ATOM 0 HG LEU A 25 3.328 3.028 -4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.076 4.929 -5.270 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.889 3.935 -6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.134 3.779 -6.248 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.344 3.940 -3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.330 2.714 -3.916 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.600 2.213 -2.773 1.00 0.00 H new ATOM 73 N ASN A 26 1.981 -1.250 -6.522 1.00 0.00 N ATOM 74 CA ASN A 26 2.584 -2.380 -7.263 1.00 0.00 C ATOM 75 C ASN A 26 1.544 -3.096 -8.136 1.00 0.00 C ATOM 76 O ASN A 26 1.814 -3.433 -9.295 1.00 0.00 O ATOM 77 CB ASN A 26 3.209 -3.377 -6.247 1.00 0.00 C ATOM 78 CG ASN A 26 4.371 -2.790 -5.428 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.522 -1.575 -5.317 1.00 0.00 O ATOM 80 ND2 ASN A 26 5.164 -3.645 -4.798 1.00 0.00 N ATOM 0 H ASN A 26 1.994 -1.382 -5.511 1.00 0.00 H new ATOM 0 HA ASN A 26 3.357 -1.991 -7.926 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.432 -3.718 -5.563 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.565 -4.254 -6.787 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.919 -3.299 -4.206 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.019 -4.649 -4.905 1.00 0.00 H new ATOM 87 N GLN A 27 0.357 -3.305 -7.549 1.00 0.00 N ATOM 88 CA GLN A 27 -0.761 -4.004 -8.190 1.00 0.00 C ATOM 89 C GLN A 27 -1.311 -3.217 -9.394 1.00 0.00 C ATOM 90 O GLN A 27 -1.407 -3.785 -10.483 1.00 0.00 O ATOM 91 CB GLN A 27 -1.868 -4.302 -7.139 1.00 0.00 C ATOM 92 CG GLN A 27 -1.631 -5.578 -6.299 1.00 0.00 C ATOM 93 CD GLN A 27 -1.934 -6.879 -7.064 1.00 0.00 C ATOM 94 OE1 GLN A 27 -2.969 -6.863 -7.908 1.00 0.00 O flip ATOM 95 NE2 GLN A 27 -1.279 -7.901 -6.857 1.00 0.00 N flip ATOM 0 H GLN A 27 0.146 -2.988 -6.603 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.396 -4.952 -8.584 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.950 -3.449 -6.465 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.824 -4.394 -7.654 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.594 -5.596 -5.964 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.254 -5.537 -5.406 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.494 -7.880 -6.206 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.522 -8.768 -7.336 1.00 0.00 H new ATOM 104 N LEU A 28 -1.647 -1.913 -9.204 1.00 0.00 N ATOM 105 CA LEU A 28 -2.162 -1.068 -10.312 1.00 0.00 C ATOM 106 C LEU A 28 -1.095 -0.935 -11.413 1.00 0.00 C ATOM 107 O LEU A 28 -1.396 -1.093 -12.589 1.00 0.00 O ATOM 108 CB LEU A 28 -2.576 0.344 -9.818 1.00 0.00 C ATOM 109 CG LEU A 28 -3.425 1.163 -10.842 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.800 0.521 -11.050 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.564 2.630 -10.435 1.00 0.00 C ATOM 0 H LEU A 28 -1.572 -1.431 -8.308 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.049 -1.558 -10.712 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.145 0.240 -8.894 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.676 0.909 -9.576 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.888 1.143 -11.790 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.372 1.110 -11.767 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.674 -0.493 -11.431 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.334 0.488 -10.100 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.162 3.158 -11.177 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.053 2.693 -9.463 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.576 3.086 -10.374 1.00 0.00 H new ATOM 123 N ARG A 29 0.157 -0.685 -10.980 1.00 0.00 N ATOM 124 CA ARG A 29 1.348 -0.560 -11.862 1.00 0.00 C ATOM 125 C ARG A 29 1.571 -1.830 -12.704 1.00 0.00 C ATOM 126 O ARG A 29 2.070 -1.758 -13.831 1.00 0.00 O ATOM 127 CB ARG A 29 2.585 -0.260 -10.976 1.00 0.00 C ATOM 128 CG ARG A 29 3.953 -0.162 -11.686 1.00 0.00 C ATOM 129 CD ARG A 29 5.055 0.345 -10.739 1.00 0.00 C ATOM 130 NE ARG A 29 6.383 0.326 -11.371 1.00 0.00 N ATOM 131 CZ ARG A 29 7.444 1.033 -10.956 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.314 1.993 -10.049 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.630 0.819 -11.498 1.00 0.00 N ATOM 0 H ARG A 29 0.379 -0.561 -9.992 1.00 0.00 H new ATOM 0 HA ARG A 29 1.186 0.256 -12.566 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.407 0.680 -10.454 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.653 -1.039 -10.216 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.231 -1.141 -12.075 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.871 0.509 -12.541 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.820 1.361 -10.422 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.073 -0.273 -9.841 1.00 0.00 H new ATOM 0 HE ARG A 29 6.506 -0.271 -12.188 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.396 2.203 -9.656 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.132 2.521 -9.745 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.737 0.117 -12.230 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.439 1.356 -11.184 1.00 0.00 H new ATOM 147 N GLU A 30 1.188 -2.985 -12.137 1.00 0.00 N ATOM 148 CA GLU A 30 1.254 -4.282 -12.824 1.00 0.00 C ATOM 149 C GLU A 30 0.170 -4.368 -13.924 1.00 0.00 C ATOM 150 O GLU A 30 0.470 -4.645 -15.089 1.00 0.00 O ATOM 151 CB GLU A 30 1.079 -5.432 -11.790 1.00 0.00 C ATOM 152 CG GLU A 30 1.336 -6.856 -12.330 1.00 0.00 C ATOM 153 CD GLU A 30 2.799 -7.083 -12.754 1.00 0.00 C ATOM 154 OE1 GLU A 30 3.668 -7.216 -11.863 1.00 0.00 O ATOM 155 OE2 GLU A 30 3.094 -7.123 -13.969 1.00 0.00 O ATOM 0 H GLU A 30 0.823 -3.044 -11.186 1.00 0.00 H new ATOM 0 HA GLU A 30 2.229 -4.382 -13.302 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.755 -5.252 -10.954 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.064 -5.390 -11.394 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.069 -7.583 -11.563 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.683 -7.038 -13.184 1.00 0.00 H new ATOM 162 N ILE A 31 -1.090 -4.085 -13.541 1.00 0.00 N ATOM 163 CA ILE A 31 -2.274 -4.286 -14.417 1.00 0.00 C ATOM 164 C ILE A 31 -2.609 -3.043 -15.285 1.00 0.00 C ATOM 165 O ILE A 31 -3.618 -3.046 -16.002 1.00 0.00 O ATOM 166 CB ILE A 31 -3.525 -4.760 -13.577 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.871 -3.743 -12.444 1.00 0.00 C ATOM 168 CG2 ILE A 31 -3.285 -6.180 -13.004 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.987 -4.174 -11.495 1.00 0.00 C ATOM 0 H ILE A 31 -1.322 -3.712 -12.620 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.011 -5.078 -15.118 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.385 -4.802 -14.245 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.971 -3.557 -11.858 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.153 -2.796 -12.903 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.156 -6.492 -12.428 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.122 -6.880 -13.823 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.408 -6.168 -12.357 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.148 -3.398 -10.747 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.906 -4.329 -12.061 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.705 -5.103 -10.999 1.00 0.00 H new ATOM 181 N THR A 32 -1.777 -1.983 -15.207 1.00 0.00 N ATOM 182 CA THR A 32 -1.816 -0.851 -16.169 1.00 0.00 C ATOM 183 C THR A 32 -0.507 -0.828 -16.975 1.00 0.00 C ATOM 184 O THR A 32 -0.516 -0.798 -18.211 1.00 0.00 O ATOM 185 CB THR A 32 -2.021 0.549 -15.470 1.00 0.00 C ATOM 186 OG1 THR A 32 -0.952 0.808 -14.534 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.376 0.647 -14.745 1.00 0.00 C ATOM 0 H THR A 32 -1.064 -1.884 -14.484 1.00 0.00 H new ATOM 0 HA THR A 32 -2.676 -1.012 -16.820 1.00 0.00 H new ATOM 0 HB THR A 32 -2.009 1.301 -16.259 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.077 0.256 -13.734 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.470 1.628 -14.280 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.184 0.507 -15.463 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.435 -0.125 -13.978 1.00 0.00 H new ATOM 195 N GLY A 33 0.615 -0.862 -16.241 1.00 0.00 N ATOM 196 CA GLY A 33 1.960 -0.755 -16.819 1.00 0.00 C ATOM 197 C GLY A 33 2.601 0.594 -16.517 1.00 0.00 C ATOM 198 O GLY A 33 3.754 0.837 -16.893 1.00 0.00 O ATOM 0 H GLY A 33 0.613 -0.965 -15.226 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.589 -1.553 -16.425 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.904 -0.897 -17.898 1.00 0.00 H new ATOM 202 N ILE A 34 1.844 1.474 -15.825 1.00 0.00 N ATOM 203 CA ILE A 34 2.274 2.842 -15.508 1.00 0.00 C ATOM 204 C ILE A 34 3.177 2.850 -14.264 1.00 0.00 C ATOM 205 O ILE A 34 2.764 2.428 -13.180 1.00 0.00 O ATOM 206 CB ILE A 34 1.037 3.791 -15.303 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.193 3.860 -16.620 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.468 5.207 -14.834 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.085 4.669 -16.515 1.00 0.00 C ATOM 0 H ILE A 34 0.914 1.248 -15.472 1.00 0.00 H new ATOM 0 HA ILE A 34 2.849 3.219 -16.354 1.00 0.00 H new ATOM 0 HB ILE A 34 0.415 3.374 -14.511 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.812 4.286 -17.410 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.060 2.845 -16.926 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.584 5.832 -14.704 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.001 5.130 -13.886 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.122 5.655 -15.582 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.601 4.660 -17.475 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.730 4.233 -15.752 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.844 5.697 -16.243 1.00 0.00 H new ATOM 221 N GLN A 35 4.412 3.345 -14.451 1.00 0.00 N ATOM 222 CA GLN A 35 5.441 3.389 -13.397 1.00 0.00 C ATOM 223 C GLN A 35 5.220 4.579 -12.446 1.00 0.00 C ATOM 224 O GLN A 35 5.632 4.531 -11.281 1.00 0.00 O ATOM 225 CB GLN A 35 6.849 3.481 -14.045 1.00 0.00 C ATOM 226 CG GLN A 35 7.120 2.444 -15.156 1.00 0.00 C ATOM 227 CD GLN A 35 6.990 0.987 -14.697 1.00 0.00 C ATOM 228 OE1 GLN A 35 7.960 0.375 -14.237 1.00 0.00 O ATOM 229 NE2 GLN A 35 5.800 0.418 -14.820 1.00 0.00 N ATOM 0 H GLN A 35 4.727 3.728 -15.342 1.00 0.00 H new ATOM 0 HA GLN A 35 5.367 2.474 -12.810 1.00 0.00 H new ATOM 0 HB2 GLN A 35 6.977 4.480 -14.461 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.601 3.362 -13.265 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.426 2.618 -15.978 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.125 2.602 -15.548 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.018 0.949 -15.203 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.666 -0.551 -14.531 1.00 0.00 H new ATOM 238 N ASP A 36 4.564 5.635 -12.979 1.00 0.00 N ATOM 239 CA ASP A 36 4.345 6.925 -12.289 1.00 0.00 C ATOM 240 C ASP A 36 3.454 6.748 -11.046 1.00 0.00 C ATOM 241 O ASP A 36 2.257 6.486 -11.201 1.00 0.00 O ATOM 242 CB ASP A 36 3.683 7.938 -13.260 1.00 0.00 C ATOM 243 CG ASP A 36 4.497 8.164 -14.541 1.00 0.00 C ATOM 244 OD1 ASP A 36 4.311 7.402 -15.513 1.00 0.00 O ATOM 245 OD2 ASP A 36 5.344 9.082 -14.569 1.00 0.00 O ATOM 0 H ASP A 36 4.165 5.613 -13.918 1.00 0.00 H new ATOM 0 HA ASP A 36 5.315 7.303 -11.967 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.689 7.580 -13.527 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.552 8.891 -12.747 1.00 0.00 H new ATOM 250 N PRO A 37 4.018 6.908 -9.793 1.00 0.00 N ATOM 251 CA PRO A 37 3.258 6.694 -8.534 1.00 0.00 C ATOM 252 C PRO A 37 2.119 7.717 -8.355 1.00 0.00 C ATOM 253 O PRO A 37 1.116 7.417 -7.692 1.00 0.00 O ATOM 254 CB PRO A 37 4.339 6.824 -7.427 1.00 0.00 C ATOM 255 CG PRO A 37 5.395 7.693 -8.039 1.00 0.00 C ATOM 256 CD PRO A 37 5.425 7.319 -9.509 1.00 0.00 C ATOM 0 HA PRO A 37 2.751 5.729 -8.514 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.929 7.273 -6.522 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.739 5.850 -7.146 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.159 8.749 -7.907 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.364 7.522 -7.571 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.731 8.160 -10.131 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.127 6.508 -9.703 1.00 0.00 H new ATOM 264 N SER A 38 2.285 8.912 -8.974 1.00 0.00 N ATOM 265 CA SER A 38 1.264 9.976 -8.988 1.00 0.00 C ATOM 266 C SER A 38 -0.036 9.451 -9.608 1.00 0.00 C ATOM 267 O SER A 38 -1.083 9.496 -8.970 1.00 0.00 O ATOM 268 CB SER A 38 1.776 11.199 -9.784 1.00 0.00 C ATOM 269 OG SER A 38 3.018 11.648 -9.275 1.00 0.00 O ATOM 0 H SER A 38 3.136 9.161 -9.478 1.00 0.00 H new ATOM 0 HA SER A 38 1.066 10.284 -7.961 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.884 10.934 -10.836 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.044 12.005 -9.731 1.00 0.00 H new ATOM 0 HG SER A 38 3.324 12.421 -9.794 1.00 0.00 H new ATOM 275 N PHE A 39 0.094 8.860 -10.821 1.00 0.00 N ATOM 276 CA PHE A 39 -1.031 8.270 -11.583 1.00 0.00 C ATOM 277 C PHE A 39 -1.743 7.188 -10.762 1.00 0.00 C ATOM 278 O PHE A 39 -2.966 7.075 -10.811 1.00 0.00 O ATOM 279 CB PHE A 39 -0.530 7.645 -12.921 1.00 0.00 C ATOM 280 CG PHE A 39 -0.078 8.634 -14.013 1.00 0.00 C ATOM 281 CD1 PHE A 39 0.667 9.779 -13.710 1.00 0.00 C ATOM 282 CD2 PHE A 39 -0.385 8.395 -15.359 1.00 0.00 C ATOM 283 CE1 PHE A 39 1.081 10.644 -14.708 1.00 0.00 C ATOM 284 CE2 PHE A 39 0.034 9.260 -16.351 1.00 0.00 C ATOM 285 CZ PHE A 39 0.771 10.383 -16.028 1.00 0.00 C ATOM 0 H PHE A 39 0.991 8.779 -11.301 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.732 9.075 -11.801 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.304 6.980 -12.696 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.329 7.027 -13.330 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.923 9.991 -12.682 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.959 7.520 -15.625 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.649 11.527 -14.453 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.215 9.058 -17.382 1.00 0.00 H new ATOM 0 HZ PHE A 39 1.104 11.055 -16.806 1.00 0.00 H new ATOM 295 N LEU A 40 -0.943 6.418 -10.003 1.00 0.00 N ATOM 296 CA LEU A 40 -1.425 5.260 -9.243 1.00 0.00 C ATOM 297 C LEU A 40 -2.294 5.694 -8.040 1.00 0.00 C ATOM 298 O LEU A 40 -3.409 5.187 -7.862 1.00 0.00 O ATOM 299 CB LEU A 40 -0.226 4.368 -8.803 1.00 0.00 C ATOM 300 CG LEU A 40 0.761 3.931 -9.948 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.945 3.106 -9.401 1.00 0.00 C ATOM 302 CD2 LEU A 40 0.040 3.181 -11.099 1.00 0.00 C ATOM 0 H LEU A 40 0.058 6.585 -9.902 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.067 4.664 -9.892 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.343 4.906 -8.045 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.621 3.470 -8.328 1.00 0.00 H new ATOM 0 HG LEU A 40 1.165 4.851 -10.371 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.603 2.824 -10.223 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.502 3.703 -8.679 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.568 2.207 -8.914 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.766 2.902 -11.863 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.436 2.283 -10.706 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.717 3.831 -11.538 1.00 0.00 H new ATOM 314 N HIS A 41 -1.791 6.663 -7.252 1.00 0.00 N ATOM 315 CA HIS A 41 -2.514 7.202 -6.079 1.00 0.00 C ATOM 316 C HIS A 41 -3.753 8.009 -6.510 1.00 0.00 C ATOM 317 O HIS A 41 -4.795 7.931 -5.856 1.00 0.00 O ATOM 318 CB HIS A 41 -1.585 8.101 -5.207 1.00 0.00 C ATOM 319 CG HIS A 41 -0.567 7.358 -4.365 1.00 0.00 C ATOM 320 ND1 HIS A 41 -0.827 6.930 -3.078 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.720 7.015 -4.609 1.00 0.00 C ATOM 322 CE1 HIS A 41 0.249 6.357 -2.580 1.00 0.00 C ATOM 323 NE2 HIS A 41 1.203 6.392 -3.484 1.00 0.00 N ATOM 0 H HIS A 41 -0.879 7.093 -7.407 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.839 6.349 -5.484 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.055 8.791 -5.863 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.207 8.704 -4.546 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.267 7.198 -5.522 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.334 5.929 -1.592 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.145 6.019 -3.369 1.00 0.00 H new ATOM 332 N GLU A 42 -3.622 8.779 -7.608 1.00 0.00 N ATOM 333 CA GLU A 42 -4.711 9.618 -8.141 1.00 0.00 C ATOM 334 C GLU A 42 -5.856 8.770 -8.709 1.00 0.00 C ATOM 335 O GLU A 42 -7.026 9.145 -8.571 1.00 0.00 O ATOM 336 CB GLU A 42 -4.179 10.586 -9.231 1.00 0.00 C ATOM 337 CG GLU A 42 -3.277 11.716 -8.698 1.00 0.00 C ATOM 338 CD GLU A 42 -2.779 12.671 -9.795 1.00 0.00 C ATOM 339 OE1 GLU A 42 -1.720 12.397 -10.401 1.00 0.00 O ATOM 340 OE2 GLU A 42 -3.443 13.698 -10.049 1.00 0.00 O ATOM 0 H GLU A 42 -2.759 8.836 -8.149 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.103 10.201 -7.308 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.620 10.010 -9.969 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.028 11.031 -9.750 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.828 12.288 -7.951 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.417 11.276 -8.192 1.00 0.00 H new ATOM 347 N ALA A 43 -5.503 7.645 -9.352 1.00 0.00 N ATOM 348 CA ALA A 43 -6.484 6.709 -9.915 1.00 0.00 C ATOM 349 C ALA A 43 -7.247 5.986 -8.797 1.00 0.00 C ATOM 350 O ALA A 43 -8.469 5.851 -8.870 1.00 0.00 O ATOM 351 CB ALA A 43 -5.786 5.703 -10.838 1.00 0.00 C ATOM 0 H ALA A 43 -4.534 7.362 -9.495 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.207 7.274 -10.504 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.524 5.014 -11.249 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.294 6.236 -11.651 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.043 5.143 -10.270 1.00 0.00 H new ATOM 357 N LEU A 44 -6.492 5.539 -7.760 1.00 0.00 N ATOM 358 CA LEU A 44 -7.050 4.869 -6.553 1.00 0.00 C ATOM 359 C LEU A 44 -7.983 5.820 -5.773 1.00 0.00 C ATOM 360 O LEU A 44 -8.998 5.394 -5.215 1.00 0.00 O ATOM 361 CB LEU A 44 -5.895 4.325 -5.639 1.00 0.00 C ATOM 362 CG LEU A 44 -5.543 2.806 -5.798 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.708 1.914 -5.351 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.098 2.459 -7.225 1.00 0.00 C ATOM 0 H LEU A 44 -5.477 5.633 -7.736 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.648 4.018 -6.880 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.996 4.908 -5.840 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.167 4.507 -4.599 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.695 2.609 -5.142 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.432 0.867 -5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.934 2.109 -4.303 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.587 2.131 -5.958 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.865 1.396 -7.285 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.901 2.695 -7.924 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.212 3.040 -7.481 1.00 0.00 H new ATOM 376 N LYS A 45 -7.616 7.107 -5.763 1.00 0.00 N ATOM 377 CA LYS A 45 -8.414 8.179 -5.147 1.00 0.00 C ATOM 378 C LYS A 45 -9.719 8.404 -5.940 1.00 0.00 C ATOM 379 O LYS A 45 -10.807 8.453 -5.357 1.00 0.00 O ATOM 380 CB LYS A 45 -7.539 9.475 -5.042 1.00 0.00 C ATOM 381 CG LYS A 45 -8.301 10.832 -4.885 1.00 0.00 C ATOM 382 CD LYS A 45 -8.394 11.631 -6.216 1.00 0.00 C ATOM 383 CE LYS A 45 -7.035 12.180 -6.681 1.00 0.00 C ATOM 384 NZ LYS A 45 -6.426 13.098 -5.687 1.00 0.00 N ATOM 0 H LYS A 45 -6.749 7.439 -6.186 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.712 7.894 -4.138 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.867 9.363 -4.191 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.916 9.537 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.307 10.637 -4.513 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.796 11.442 -4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.805 10.986 -6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.090 12.460 -6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.355 11.349 -6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.163 12.706 -7.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.623 13.597 -6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.136 13.791 -5.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.092 12.551 -4.868 1.00 0.00 H new ATOM 398 N ALA A 46 -9.589 8.493 -7.279 1.00 0.00 N ATOM 399 CA ALA A 46 -10.710 8.799 -8.196 1.00 0.00 C ATOM 400 C ALA A 46 -11.673 7.603 -8.340 1.00 0.00 C ATOM 401 O ALA A 46 -12.827 7.773 -8.748 1.00 0.00 O ATOM 402 CB ALA A 46 -10.160 9.230 -9.571 1.00 0.00 C ATOM 0 H ALA A 46 -8.700 8.354 -7.759 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.283 9.622 -7.768 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -10.990 9.454 -10.241 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.540 10.118 -9.453 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.561 8.423 -9.993 1.00 0.00 H new ATOM 408 N SER A 47 -11.187 6.395 -7.999 1.00 0.00 N ATOM 409 CA SER A 47 -11.987 5.157 -8.036 1.00 0.00 C ATOM 410 C SER A 47 -12.562 4.819 -6.643 1.00 0.00 C ATOM 411 O SER A 47 -13.234 3.790 -6.482 1.00 0.00 O ATOM 412 CB SER A 47 -11.103 4.008 -8.532 1.00 0.00 C ATOM 413 OG SER A 47 -10.005 3.791 -7.661 1.00 0.00 O ATOM 0 H SER A 47 -10.226 6.250 -7.689 1.00 0.00 H new ATOM 0 HA SER A 47 -12.828 5.302 -8.715 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.696 3.096 -8.608 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.737 4.234 -9.533 1.00 0.00 H new ATOM 0 HG SER A 47 -9.297 4.438 -7.860 1.00 0.00 H new ATOM 419 N ASN A 48 -12.240 5.674 -5.638 1.00 0.00 N ATOM 420 CA ASN A 48 -12.697 5.539 -4.235 1.00 0.00 C ATOM 421 C ASN A 48 -12.123 4.242 -3.579 1.00 0.00 C ATOM 422 O ASN A 48 -12.649 3.731 -2.581 1.00 0.00 O ATOM 423 CB ASN A 48 -14.258 5.625 -4.164 1.00 0.00 C ATOM 424 CG ASN A 48 -14.800 5.932 -2.762 1.00 0.00 C ATOM 425 OD1 ASN A 48 -14.950 7.094 -2.382 1.00 0.00 O ATOM 426 ND2 ASN A 48 -15.100 4.904 -1.984 1.00 0.00 N ATOM 0 H ASN A 48 -11.645 6.490 -5.785 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.306 6.371 -3.649 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.601 6.397 -4.853 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.680 4.681 -4.507 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -15.465 5.064 -1.045 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.966 3.951 -2.323 1.00 0.00 H new ATOM 433 N GLY A 49 -11.013 3.733 -4.150 1.00 0.00 N ATOM 434 CA GLY A 49 -10.301 2.562 -3.620 1.00 0.00 C ATOM 435 C GLY A 49 -10.389 1.342 -4.527 1.00 0.00 C ATOM 436 O GLY A 49 -9.605 0.396 -4.361 1.00 0.00 O ATOM 0 H GLY A 49 -10.588 4.125 -4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.253 2.820 -3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.710 2.309 -2.642 1.00 0.00 H new ATOM 440 N ASP A 50 -11.344 1.350 -5.491 1.00 0.00 N ATOM 441 CA ASP A 50 -11.537 0.215 -6.414 1.00 0.00 C ATOM 442 C ASP A 50 -10.452 0.218 -7.504 1.00 0.00 C ATOM 443 O ASP A 50 -10.520 0.980 -8.472 1.00 0.00 O ATOM 444 CB ASP A 50 -12.954 0.207 -7.050 1.00 0.00 C ATOM 445 CG ASP A 50 -13.152 -0.969 -8.035 1.00 0.00 C ATOM 446 OD1 ASP A 50 -12.902 -2.127 -7.651 1.00 0.00 O ATOM 447 OD2 ASP A 50 -13.525 -0.738 -9.200 1.00 0.00 O ATOM 0 H ASP A 50 -11.986 2.127 -5.645 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.446 -0.699 -5.826 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.703 0.146 -6.261 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -13.119 1.148 -7.574 1.00 0.00 H new ATOM 452 N ILE A 51 -9.466 -0.665 -7.330 1.00 0.00 N ATOM 453 CA ILE A 51 -8.299 -0.776 -8.219 1.00 0.00 C ATOM 454 C ILE A 51 -8.693 -1.115 -9.687 1.00 0.00 C ATOM 455 O ILE A 51 -7.977 -0.747 -10.623 1.00 0.00 O ATOM 456 CB ILE A 51 -7.286 -1.819 -7.623 1.00 0.00 C ATOM 457 CG1 ILE A 51 -5.948 -1.856 -8.424 1.00 0.00 C ATOM 458 CG2 ILE A 51 -7.926 -3.229 -7.531 1.00 0.00 C ATOM 459 CD1 ILE A 51 -4.819 -2.558 -7.708 1.00 0.00 C ATOM 0 H ILE A 51 -9.452 -1.333 -6.559 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.813 0.199 -8.268 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.044 -1.493 -6.612 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.122 -2.352 -9.379 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.642 -0.834 -8.647 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.203 -3.930 -7.115 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.804 -3.189 -6.887 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.222 -3.560 -8.527 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.925 -2.540 -8.332 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.614 -2.050 -6.766 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.101 -3.592 -7.509 1.00 0.00 H new ATOM 471 N THR A 52 -9.858 -1.767 -9.876 1.00 0.00 N ATOM 472 CA THR A 52 -10.384 -2.106 -11.209 1.00 0.00 C ATOM 473 C THR A 52 -10.794 -0.824 -11.979 1.00 0.00 C ATOM 474 O THR A 52 -10.408 -0.638 -13.146 1.00 0.00 O ATOM 475 CB THR A 52 -11.596 -3.088 -11.091 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.230 -4.225 -10.286 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.097 -3.560 -12.471 1.00 0.00 C ATOM 0 H THR A 52 -10.458 -2.072 -9.109 1.00 0.00 H new ATOM 0 HA THR A 52 -9.593 -2.604 -11.770 1.00 0.00 H new ATOM 0 HB THR A 52 -12.412 -2.546 -10.614 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.994 -4.835 -10.215 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.939 -4.240 -12.339 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.415 -2.698 -13.057 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.292 -4.077 -12.993 1.00 0.00 H new ATOM 485 N GLN A 53 -11.553 0.072 -11.301 1.00 0.00 N ATOM 486 CA GLN A 53 -11.932 1.383 -11.868 1.00 0.00 C ATOM 487 C GLN A 53 -10.695 2.263 -12.068 1.00 0.00 C ATOM 488 O GLN A 53 -10.639 3.022 -13.021 1.00 0.00 O ATOM 489 CB GLN A 53 -12.987 2.117 -10.978 1.00 0.00 C ATOM 490 CG GLN A 53 -14.458 1.858 -11.350 1.00 0.00 C ATOM 491 CD GLN A 53 -14.796 2.323 -12.767 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.169 3.480 -12.981 1.00 0.00 O ATOM 493 NE2 GLN A 53 -14.656 1.437 -13.748 1.00 0.00 N ATOM 0 H GLN A 53 -11.913 -0.093 -10.361 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.392 1.198 -12.839 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.834 1.818 -9.941 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -12.800 3.189 -11.031 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.669 0.792 -11.261 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -15.105 2.372 -10.639 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.346 0.488 -13.538 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -14.859 1.706 -14.711 1.00 0.00 H new ATOM 502 N ALA A 54 -9.715 2.137 -11.158 1.00 0.00 N ATOM 503 CA ALA A 54 -8.444 2.879 -11.228 1.00 0.00 C ATOM 504 C ALA A 54 -7.697 2.567 -12.540 1.00 0.00 C ATOM 505 O ALA A 54 -7.166 3.484 -13.200 1.00 0.00 O ATOM 506 CB ALA A 54 -7.593 2.552 -9.994 1.00 0.00 C ATOM 0 H ALA A 54 -9.781 1.517 -10.351 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.650 3.949 -11.229 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.652 3.100 -10.045 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.133 2.841 -9.092 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.388 1.482 -9.967 1.00 0.00 H new ATOM 512 N VAL A 55 -7.693 1.265 -12.919 1.00 0.00 N ATOM 513 CA VAL A 55 -7.195 0.817 -14.238 1.00 0.00 C ATOM 514 C VAL A 55 -8.000 1.493 -15.351 1.00 0.00 C ATOM 515 O VAL A 55 -7.418 2.135 -16.213 1.00 0.00 O ATOM 516 CB VAL A 55 -7.259 -0.752 -14.419 1.00 0.00 C ATOM 517 CG1 VAL A 55 -6.869 -1.203 -15.859 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.389 -1.461 -13.381 1.00 0.00 C ATOM 0 H VAL A 55 -8.031 0.507 -12.326 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.145 1.105 -14.296 1.00 0.00 H new ATOM 0 HB VAL A 55 -8.298 -1.041 -14.261 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.930 -2.289 -15.929 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -7.554 -0.754 -16.579 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.851 -0.882 -16.078 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.452 -2.539 -13.529 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.354 -1.139 -13.493 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.740 -1.211 -12.380 1.00 0.00 H new ATOM 528 N SER A 56 -9.349 1.387 -15.262 1.00 0.00 N ATOM 529 CA SER A 56 -10.287 1.896 -16.292 1.00 0.00 C ATOM 530 C SER A 56 -10.099 3.412 -16.567 1.00 0.00 C ATOM 531 O SER A 56 -10.247 3.875 -17.707 1.00 0.00 O ATOM 532 CB SER A 56 -11.740 1.598 -15.847 1.00 0.00 C ATOM 533 OG SER A 56 -11.936 0.210 -15.581 1.00 0.00 O ATOM 0 H SER A 56 -9.818 0.945 -14.471 1.00 0.00 H new ATOM 0 HA SER A 56 -10.072 1.382 -17.229 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.973 2.176 -14.953 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.432 1.921 -16.625 1.00 0.00 H new ATOM 0 HG SER A 56 -11.493 -0.028 -14.740 1.00 0.00 H new ATOM 539 N LEU A 57 -9.729 4.157 -15.513 1.00 0.00 N ATOM 540 CA LEU A 57 -9.538 5.616 -15.574 1.00 0.00 C ATOM 541 C LEU A 57 -8.171 5.973 -16.187 1.00 0.00 C ATOM 542 O LEU A 57 -8.055 6.973 -16.907 1.00 0.00 O ATOM 543 CB LEU A 57 -9.688 6.223 -14.155 1.00 0.00 C ATOM 544 CG LEU A 57 -11.102 6.057 -13.498 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.117 6.538 -12.030 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.207 6.758 -14.333 1.00 0.00 C ATOM 0 H LEU A 57 -9.553 3.762 -14.589 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.304 6.042 -16.221 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -8.946 5.763 -13.502 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.453 7.286 -14.206 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.323 4.990 -13.490 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.116 6.405 -11.614 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.401 5.956 -11.449 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -10.845 7.593 -11.990 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.173 6.621 -13.846 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -11.986 7.823 -14.408 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.239 6.323 -15.332 1.00 0.00 H new ATOM 558 N LEU A 58 -7.138 5.156 -15.888 1.00 0.00 N ATOM 559 CA LEU A 58 -5.794 5.326 -16.495 1.00 0.00 C ATOM 560 C LEU A 58 -5.757 4.821 -17.953 1.00 0.00 C ATOM 561 O LEU A 58 -4.939 5.284 -18.758 1.00 0.00 O ATOM 562 CB LEU A 58 -4.711 4.615 -15.646 1.00 0.00 C ATOM 563 CG LEU A 58 -4.415 5.241 -14.242 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.305 4.460 -13.500 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.057 6.752 -14.350 1.00 0.00 C ATOM 0 H LEU A 58 -7.205 4.376 -15.234 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.578 6.394 -16.510 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.014 3.578 -15.502 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.783 4.599 -16.217 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.330 5.161 -13.655 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.123 4.920 -12.529 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.620 3.426 -13.359 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.388 4.483 -14.089 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.858 7.151 -13.355 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.171 6.872 -14.973 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.891 7.292 -14.798 1.00 0.00 H new ATOM 577 N THR A 59 -6.661 3.883 -18.281 1.00 0.00 N ATOM 578 CA THR A 59 -6.774 3.302 -19.629 1.00 0.00 C ATOM 579 C THR A 59 -7.808 4.059 -20.483 1.00 0.00 C ATOM 580 O THR A 59 -8.169 3.593 -21.571 1.00 0.00 O ATOM 581 CB THR A 59 -7.135 1.778 -19.560 1.00 0.00 C ATOM 582 OG1 THR A 59 -8.347 1.574 -18.819 1.00 0.00 O ATOM 583 CG2 THR A 59 -6.005 0.951 -18.924 1.00 0.00 C ATOM 0 H THR A 59 -7.336 3.505 -17.616 1.00 0.00 H new ATOM 0 HA THR A 59 -5.800 3.403 -20.107 1.00 0.00 H new ATOM 0 HB THR A 59 -7.275 1.439 -20.587 1.00 0.00 H new ATOM 0 HG1 THR A 59 -8.172 1.704 -17.864 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.295 -0.099 -18.895 1.00 0.00 H new ATOM 0 HG22 THR A 59 -5.096 1.060 -19.516 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.822 1.305 -17.909 1.00 0.00 H new ATOM 1203 N ASP A 101 -6.640 36.389 -57.241 1.00 0.00 N ATOM 1204 CA ASP A 101 -5.713 37.381 -56.665 1.00 0.00 C ATOM 1205 C ASP A 101 -5.187 38.349 -57.740 1.00 0.00 C ATOM 1206 O ASP A 101 -5.496 39.549 -57.721 1.00 0.00 O ATOM 1207 CB ASP A 101 -4.536 36.637 -55.965 1.00 0.00 C ATOM 1208 CG ASP A 101 -3.435 37.576 -55.440 1.00 0.00 C ATOM 1209 OD1 ASP A 101 -3.593 38.146 -54.339 1.00 0.00 O ATOM 1210 OD2 ASP A 101 -2.417 37.762 -56.138 1.00 0.00 O ATOM 0 HA ASP A 101 -6.251 37.980 -55.930 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -4.930 36.053 -55.133 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -4.094 35.931 -56.669 1.00 0.00 H new ATOM 1215 N LEU A 102 -4.393 37.808 -58.678 1.00 0.00 N ATOM 1216 CA LEU A 102 -3.775 38.606 -59.755 1.00 0.00 C ATOM 1217 C LEU A 102 -4.820 39.054 -60.798 1.00 0.00 C ATOM 1218 O LEU A 102 -4.596 40.047 -61.491 1.00 0.00 O ATOM 1219 CB LEU A 102 -2.524 37.882 -60.385 1.00 0.00 C ATOM 1220 CG LEU A 102 -2.699 36.586 -61.284 1.00 0.00 C ATOM 1221 CD1 LEU A 102 -3.616 35.523 -60.635 1.00 0.00 C ATOM 1222 CD2 LEU A 102 -3.133 36.928 -62.737 1.00 0.00 C ATOM 0 H LEU A 102 -4.162 36.815 -58.714 1.00 0.00 H new ATOM 0 HA LEU A 102 -3.385 39.521 -59.309 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -1.997 38.621 -60.989 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -1.862 37.613 -59.562 1.00 0.00 H new ATOM 0 HG LEU A 102 -1.710 36.132 -61.351 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -3.698 34.660 -61.296 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -3.192 35.210 -59.681 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -4.606 35.948 -60.470 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -3.239 36.008 -63.311 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -4.087 37.455 -62.717 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -2.378 37.561 -63.203 1.00 0.00 H new ATOM 1234 N GLN A 103 -5.967 38.325 -60.896 1.00 0.00 N ATOM 1235 CA GLN A 103 -7.137 38.778 -61.695 1.00 0.00 C ATOM 1236 C GLN A 103 -7.627 40.141 -61.169 1.00 0.00 C ATOM 1237 O GLN A 103 -7.849 41.074 -61.946 1.00 0.00 O ATOM 1238 CB GLN A 103 -8.332 37.756 -61.666 1.00 0.00 C ATOM 1239 CG GLN A 103 -8.249 36.577 -62.660 1.00 0.00 C ATOM 1240 CD GLN A 103 -7.158 35.561 -62.343 1.00 0.00 C ATOM 1241 OE1 GLN A 103 -6.032 35.673 -62.811 1.00 0.00 O ATOM 1242 NE2 GLN A 103 -7.484 34.559 -61.546 1.00 0.00 N ATOM 0 H GLN A 103 -6.104 37.426 -60.433 1.00 0.00 H new ATOM 0 HA GLN A 103 -6.801 38.859 -62.729 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -8.409 37.349 -60.658 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -9.255 38.303 -61.860 1.00 0.00 H new ATOM 0 HG2 GLN A 103 -9.211 36.065 -62.678 1.00 0.00 H new ATOM 0 HG3 GLN A 103 -8.080 36.973 -63.661 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -8.430 34.492 -61.171 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -6.789 33.852 -61.305 1.00 0.00 H new ATOM 1251 N ALA A 104 -7.759 40.225 -59.829 1.00 0.00 N ATOM 1252 CA ALA A 104 -8.228 41.431 -59.129 1.00 0.00 C ATOM 1253 C ALA A 104 -7.180 42.549 -59.188 1.00 0.00 C ATOM 1254 O ALA A 104 -7.536 43.716 -59.273 1.00 0.00 O ATOM 1255 CB ALA A 104 -8.580 41.091 -57.672 1.00 0.00 C ATOM 0 H ALA A 104 -7.541 39.451 -59.202 1.00 0.00 H new ATOM 0 HA ALA A 104 -9.125 41.793 -59.632 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -8.926 41.990 -57.162 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -9.368 40.338 -57.654 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -7.696 40.704 -57.165 1.00 0.00 H new ATOM 1261 N ALA A 105 -5.885 42.165 -59.147 1.00 0.00 N ATOM 1262 CA ALA A 105 -4.752 43.112 -59.201 1.00 0.00 C ATOM 1263 C ALA A 105 -4.700 43.864 -60.546 1.00 0.00 C ATOM 1264 O ALA A 105 -4.582 45.097 -60.573 1.00 0.00 O ATOM 1265 CB ALA A 105 -3.432 42.367 -58.936 1.00 0.00 C ATOM 0 H ALA A 105 -5.597 41.189 -59.076 1.00 0.00 H new ATOM 0 HA ALA A 105 -4.899 43.860 -58.422 1.00 0.00 H new ATOM 0 HB1 ALA A 105 -2.602 43.072 -58.978 1.00 0.00 H new ATOM 0 HB2 ALA A 105 -3.467 41.905 -57.949 1.00 0.00 H new ATOM 0 HB3 ALA A 105 -3.291 41.596 -59.693 1.00 0.00 H new ATOM 1271 N ILE A 106 -4.813 43.099 -61.648 1.00 0.00 N ATOM 1272 CA ILE A 106 -4.743 43.633 -63.024 1.00 0.00 C ATOM 1273 C ILE A 106 -6.030 44.412 -63.367 1.00 0.00 C ATOM 1274 O ILE A 106 -5.963 45.486 -63.978 1.00 0.00 O ATOM 1275 CB ILE A 106 -4.509 42.480 -64.076 1.00 0.00 C ATOM 1276 CG1 ILE A 106 -3.183 41.701 -63.771 1.00 0.00 C ATOM 1277 CG2 ILE A 106 -4.508 43.024 -65.531 1.00 0.00 C ATOM 1278 CD1 ILE A 106 -1.911 42.540 -63.815 1.00 0.00 C ATOM 0 H ILE A 106 -4.956 42.090 -61.610 1.00 0.00 H new ATOM 0 HA ILE A 106 -3.893 44.314 -63.073 1.00 0.00 H new ATOM 0 HB ILE A 106 -5.342 41.783 -63.986 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -3.266 41.248 -62.783 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -3.086 40.886 -64.488 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -4.344 42.201 -66.227 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -5.468 43.494 -65.744 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -3.711 43.759 -65.644 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -1.051 41.909 -63.590 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -1.794 42.972 -64.809 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -1.977 43.340 -63.077 1.00 0.00 H new ATOM 1290 N ALA A 107 -7.191 43.859 -62.948 1.00 0.00 N ATOM 1291 CA ALA A 107 -8.511 44.479 -63.185 1.00 0.00 C ATOM 1292 C ALA A 107 -8.593 45.845 -62.497 1.00 0.00 C ATOM 1293 O ALA A 107 -8.882 46.856 -63.144 1.00 0.00 O ATOM 1294 CB ALA A 107 -9.648 43.553 -62.709 1.00 0.00 C ATOM 0 H ALA A 107 -7.238 42.976 -62.439 1.00 0.00 H new ATOM 0 HA ALA A 107 -8.631 44.629 -64.258 1.00 0.00 H new ATOM 0 HB1 ALA A 107 -10.609 44.032 -62.894 1.00 0.00 H new ATOM 0 HB2 ALA A 107 -9.601 42.610 -63.254 1.00 0.00 H new ATOM 0 HB3 ALA A 107 -9.538 43.361 -61.642 1.00 0.00 H new ATOM 1300 N LEU A 108 -8.260 45.858 -61.191 1.00 0.00 N ATOM 1301 CA LEU A 108 -8.277 47.075 -60.362 1.00 0.00 C ATOM 1302 C LEU A 108 -7.288 48.113 -60.917 1.00 0.00 C ATOM 1303 O LEU A 108 -7.621 49.287 -60.988 1.00 0.00 O ATOM 1304 CB LEU A 108 -7.951 46.732 -58.882 1.00 0.00 C ATOM 1305 CG LEU A 108 -8.094 47.893 -57.838 1.00 0.00 C ATOM 1306 CD1 LEU A 108 -9.526 48.482 -57.833 1.00 0.00 C ATOM 1307 CD2 LEU A 108 -7.694 47.412 -56.422 1.00 0.00 C ATOM 0 H LEU A 108 -7.971 45.022 -60.682 1.00 0.00 H new ATOM 0 HA LEU A 108 -9.278 47.506 -60.395 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -8.602 45.914 -58.572 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -6.928 46.359 -58.837 1.00 0.00 H new ATOM 0 HG LEU A 108 -7.412 48.689 -58.137 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -9.587 49.284 -57.097 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -9.760 48.878 -58.821 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -10.240 47.700 -57.577 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -7.801 48.234 -55.715 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -8.341 46.588 -56.121 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -6.658 47.074 -56.432 1.00 0.00 H new ATOM 1319 N SER A 109 -6.098 47.642 -61.362 1.00 0.00 N ATOM 1320 CA SER A 109 -5.063 48.497 -61.987 1.00 0.00 C ATOM 1321 C SER A 109 -5.597 49.194 -63.256 1.00 0.00 C ATOM 1322 O SER A 109 -5.303 50.368 -63.496 1.00 0.00 O ATOM 1323 CB SER A 109 -3.816 47.655 -62.339 1.00 0.00 C ATOM 1324 OG SER A 109 -2.767 48.456 -62.872 1.00 0.00 O ATOM 0 H SER A 109 -5.830 46.660 -61.297 1.00 0.00 H new ATOM 0 HA SER A 109 -4.790 49.267 -61.266 1.00 0.00 H new ATOM 0 HB2 SER A 109 -3.462 47.140 -61.446 1.00 0.00 H new ATOM 0 HB3 SER A 109 -4.089 46.887 -63.062 1.00 0.00 H new ATOM 0 HG SER A 109 -1.996 47.888 -63.081 1.00 0.00 H new ATOM 1330 N LEU A 110 -6.386 48.447 -64.052 1.00 0.00 N ATOM 1331 CA LEU A 110 -7.014 48.955 -65.288 1.00 0.00 C ATOM 1332 C LEU A 110 -8.036 50.055 -64.936 1.00 0.00 C ATOM 1333 O LEU A 110 -8.130 51.075 -65.627 1.00 0.00 O ATOM 1334 CB LEU A 110 -7.664 47.761 -66.074 1.00 0.00 C ATOM 1335 CG LEU A 110 -8.175 48.038 -67.546 1.00 0.00 C ATOM 1336 CD1 LEU A 110 -8.210 46.738 -68.383 1.00 0.00 C ATOM 1337 CD2 LEU A 110 -9.573 48.717 -67.579 1.00 0.00 C ATOM 0 H LEU A 110 -6.607 47.471 -63.856 1.00 0.00 H new ATOM 0 HA LEU A 110 -6.264 49.405 -65.938 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -6.934 46.953 -66.119 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -8.508 47.395 -65.490 1.00 0.00 H new ATOM 0 HG LEU A 110 -7.458 48.731 -67.986 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -8.565 46.962 -69.389 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -7.207 46.314 -68.438 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -8.882 46.020 -67.912 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -9.873 48.883 -68.614 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -10.302 48.072 -67.089 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -9.526 49.673 -67.057 1.00 0.00 H new