USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=7 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 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 27 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.058) USER MOD Single : A 32 THR OG1 : rot -68:sc= 1.38 USER MOD Single : A 35 GLN : amide:sc= 0.61 K(o=0.61,f=-3!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.767 X(o=-0.77,f=-0.35) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 85:sc= 0.563 USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.545 X(o=-0.55,f=-0.24) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -76:sc= 0.535 USER MOD Single : A 103 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 0.654 -1.993 -1.874 1.00 0.00 N ATOM 19 CA MET A 23 0.033 -3.142 -2.579 1.00 0.00 C ATOM 20 C MET A 23 -0.841 -2.683 -3.775 1.00 0.00 C ATOM 21 O MET A 23 -0.659 -3.162 -4.892 1.00 0.00 O ATOM 22 CB MET A 23 -0.803 -4.015 -1.578 1.00 0.00 C ATOM 23 CG MET A 23 -1.897 -3.252 -0.810 1.00 0.00 C ATOM 24 SD MET A 23 -2.878 -4.303 0.273 1.00 0.00 S ATOM 25 CE MET A 23 -4.031 -3.109 0.951 1.00 0.00 C ATOM 0 HA MET A 23 0.839 -3.753 -2.985 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.269 -4.830 -2.131 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.122 -4.468 -0.857 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.432 -2.465 -0.216 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.558 -2.763 -1.525 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.708 -3.609 1.643 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.480 -2.331 1.480 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.607 -2.659 0.142 1.00 0.00 H new ATOM 35 N LEU A 24 -1.745 -1.719 -3.515 1.00 0.00 N ATOM 36 CA LEU A 24 -2.663 -1.134 -4.518 1.00 0.00 C ATOM 37 C LEU A 24 -1.898 -0.383 -5.632 1.00 0.00 C ATOM 38 O LEU A 24 -2.285 -0.444 -6.812 1.00 0.00 O ATOM 39 CB LEU A 24 -3.730 -0.209 -3.826 1.00 0.00 C ATOM 40 CG LEU A 24 -3.238 1.052 -3.008 1.00 0.00 C ATOM 41 CD1 LEU A 24 -4.405 2.011 -2.700 1.00 0.00 C ATOM 42 CD2 LEU A 24 -2.511 0.688 -1.686 1.00 0.00 C ATOM 0 H LEU A 24 -1.862 -1.316 -2.585 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.192 -1.957 -4.999 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.409 0.146 -4.601 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.316 -0.832 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.513 1.547 -3.654 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.033 2.867 -2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.849 2.356 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.159 1.489 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.202 1.601 -1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.187 0.125 -1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.633 0.081 -1.909 1.00 0.00 H new ATOM 54 N LEU A 25 -0.784 0.285 -5.243 1.00 0.00 N ATOM 55 CA LEU A 25 0.115 0.987 -6.190 1.00 0.00 C ATOM 56 C LEU A 25 0.762 -0.018 -7.152 1.00 0.00 C ATOM 57 O LEU A 25 0.787 0.208 -8.358 1.00 0.00 O ATOM 58 CB LEU A 25 1.242 1.788 -5.453 1.00 0.00 C ATOM 59 CG LEU A 25 0.839 3.109 -4.715 1.00 0.00 C ATOM 60 CD1 LEU A 25 0.193 4.115 -5.691 1.00 0.00 C ATOM 61 CD2 LEU A 25 -0.072 2.854 -3.498 1.00 0.00 C ATOM 0 H LEU A 25 -0.486 0.352 -4.270 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.499 1.697 -6.744 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.701 1.123 -4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.010 2.035 -6.186 1.00 0.00 H new ATOM 0 HG LEU A 25 1.760 3.546 -4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.077 5.023 -5.152 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.901 4.360 -6.483 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.702 3.673 -6.129 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.320 3.804 -3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.988 2.361 -3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.447 2.216 -2.782 1.00 0.00 H new ATOM 73 N ASN A 26 1.253 -1.135 -6.584 1.00 0.00 N ATOM 74 CA ASN A 26 2.047 -2.144 -7.328 1.00 0.00 C ATOM 75 C ASN A 26 1.151 -2.975 -8.251 1.00 0.00 C ATOM 76 O ASN A 26 1.565 -3.327 -9.362 1.00 0.00 O ATOM 77 CB ASN A 26 2.824 -3.071 -6.355 1.00 0.00 C ATOM 78 CG ASN A 26 3.865 -2.335 -5.503 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.393 -1.290 -5.887 1.00 0.00 O ATOM 80 ND2 ASN A 26 4.180 -2.879 -4.342 1.00 0.00 N ATOM 0 H ASN A 26 1.114 -1.368 -5.601 1.00 0.00 H new ATOM 0 HA ASN A 26 2.770 -1.607 -7.942 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.113 -3.568 -5.695 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.324 -3.850 -6.931 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.874 -2.434 -3.742 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.729 -3.745 -4.045 1.00 0.00 H new ATOM 87 N GLN A 27 -0.079 -3.279 -7.769 1.00 0.00 N ATOM 88 CA GLN A 27 -1.106 -3.982 -8.559 1.00 0.00 C ATOM 89 C GLN A 27 -1.444 -3.170 -9.802 1.00 0.00 C ATOM 90 O GLN A 27 -1.362 -3.684 -10.931 1.00 0.00 O ATOM 91 CB GLN A 27 -2.398 -4.241 -7.718 1.00 0.00 C ATOM 92 CG GLN A 27 -2.250 -5.290 -6.597 1.00 0.00 C ATOM 93 CD GLN A 27 -1.879 -6.701 -7.084 1.00 0.00 C ATOM 94 OE1 GLN A 27 -1.172 -7.431 -6.392 1.00 0.00 O ATOM 95 NE2 GLN A 27 -2.384 -7.117 -8.240 1.00 0.00 N ATOM 0 H GLN A 27 -0.381 -3.042 -6.824 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.703 -4.951 -8.854 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.718 -3.299 -7.273 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.193 -4.561 -8.391 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.487 -4.949 -5.897 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.188 -5.346 -6.044 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.968 -6.492 -8.796 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.188 -8.061 -8.572 1.00 0.00 H new ATOM 104 N LEU A 28 -1.777 -1.874 -9.573 1.00 0.00 N ATOM 105 CA LEU A 28 -2.142 -0.958 -10.652 1.00 0.00 C ATOM 106 C LEU A 28 -0.976 -0.773 -11.633 1.00 0.00 C ATOM 107 O LEU A 28 -1.174 -0.854 -12.837 1.00 0.00 O ATOM 108 CB LEU A 28 -2.600 0.418 -10.105 1.00 0.00 C ATOM 109 CG LEU A 28 -3.493 1.222 -11.093 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.835 0.507 -11.327 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.715 2.655 -10.621 1.00 0.00 C ATOM 0 H LEU A 28 -1.796 -1.452 -8.645 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.981 -1.407 -11.183 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.149 0.264 -9.176 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.720 1.012 -9.860 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.961 1.272 -12.043 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.441 1.089 -12.021 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.652 -0.482 -11.746 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.364 0.407 -10.379 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.343 3.181 -11.339 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.206 2.646 -9.648 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.755 3.164 -10.538 1.00 0.00 H new ATOM 123 N ARG A 29 0.235 -0.572 -11.084 1.00 0.00 N ATOM 124 CA ARG A 29 1.472 -0.344 -11.867 1.00 0.00 C ATOM 125 C ARG A 29 1.758 -1.508 -12.820 1.00 0.00 C ATOM 126 O ARG A 29 2.207 -1.299 -13.954 1.00 0.00 O ATOM 127 CB ARG A 29 2.672 -0.160 -10.898 1.00 0.00 C ATOM 128 CG ARG A 29 4.049 0.047 -11.568 1.00 0.00 C ATOM 129 CD ARG A 29 5.162 0.326 -10.553 1.00 0.00 C ATOM 130 NE ARG A 29 6.478 0.407 -11.199 1.00 0.00 N ATOM 131 CZ ARG A 29 7.635 0.696 -10.577 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.659 0.977 -9.275 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.763 0.698 -11.262 1.00 0.00 N ATOM 0 H ARG A 29 0.389 -0.562 -10.076 1.00 0.00 H new ATOM 0 HA ARG A 29 1.331 0.556 -12.466 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.469 0.697 -10.256 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.731 -1.036 -10.252 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.304 -0.841 -12.147 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.986 0.878 -12.270 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.954 1.261 -10.033 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.174 -0.462 -9.800 1.00 0.00 H new ATOM 0 HE ARG A 29 6.518 0.229 -12.203 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.793 0.975 -8.737 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.544 1.194 -8.816 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.755 0.481 -12.259 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.643 0.917 -10.795 1.00 0.00 H new ATOM 147 N GLU A 30 1.502 -2.731 -12.324 1.00 0.00 N ATOM 148 CA GLU A 30 1.708 -3.962 -13.088 1.00 0.00 C ATOM 149 C GLU A 30 0.724 -4.037 -14.270 1.00 0.00 C ATOM 150 O GLU A 30 1.140 -4.226 -15.419 1.00 0.00 O ATOM 151 CB GLU A 30 1.557 -5.205 -12.159 1.00 0.00 C ATOM 152 CG GLU A 30 1.944 -6.555 -12.810 1.00 0.00 C ATOM 153 CD GLU A 30 3.413 -6.587 -13.281 1.00 0.00 C ATOM 154 OE1 GLU A 30 4.305 -6.930 -12.472 1.00 0.00 O ATOM 155 OE2 GLU A 30 3.690 -6.242 -14.455 1.00 0.00 O ATOM 0 H GLU A 30 1.146 -2.888 -11.381 1.00 0.00 H new ATOM 0 HA GLU A 30 2.720 -3.957 -13.492 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.174 -5.055 -11.273 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.522 -5.264 -11.821 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.778 -7.360 -12.094 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.289 -6.745 -13.661 1.00 0.00 H new ATOM 162 N ILE A 31 -0.574 -3.835 -13.975 1.00 0.00 N ATOM 163 CA ILE A 31 -1.672 -4.054 -14.950 1.00 0.00 C ATOM 164 C ILE A 31 -1.873 -2.859 -15.923 1.00 0.00 C ATOM 165 O ILE A 31 -2.456 -3.037 -16.998 1.00 0.00 O ATOM 166 CB ILE A 31 -3.015 -4.422 -14.203 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.508 -3.250 -13.283 1.00 0.00 C ATOM 168 CG2 ILE A 31 -2.833 -5.737 -13.387 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.710 -3.575 -12.401 1.00 0.00 C ATOM 0 H ILE A 31 -0.895 -3.517 -13.061 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.376 -4.899 -15.572 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.786 -4.583 -14.956 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.682 -2.940 -12.643 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.760 -2.397 -13.913 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.765 -5.980 -12.877 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.566 -6.550 -14.062 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.041 -5.602 -12.651 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.971 -2.700 -11.805 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.557 -3.853 -13.028 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.462 -4.404 -11.739 1.00 0.00 H new ATOM 181 N THR A 32 -1.375 -1.653 -15.560 1.00 0.00 N ATOM 182 CA THR A 32 -1.466 -0.443 -16.425 1.00 0.00 C ATOM 183 C THR A 32 -0.145 -0.214 -17.172 1.00 0.00 C ATOM 184 O THR A 32 -0.133 0.096 -18.366 1.00 0.00 O ATOM 185 CB THR A 32 -1.834 0.848 -15.607 1.00 0.00 C ATOM 186 OG1 THR A 32 -0.819 1.128 -14.621 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.211 0.714 -14.923 1.00 0.00 C ATOM 0 H THR A 32 -0.903 -1.488 -14.671 1.00 0.00 H new ATOM 0 HA THR A 32 -2.267 -0.628 -17.141 1.00 0.00 H new ATOM 0 HB THR A 32 -1.887 1.678 -16.312 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.838 0.437 -13.926 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.431 1.625 -14.367 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.979 0.556 -15.680 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.196 -0.134 -14.238 1.00 0.00 H new ATOM 195 N GLY A 33 0.964 -0.384 -16.443 1.00 0.00 N ATOM 196 CA GLY A 33 2.315 -0.158 -16.973 1.00 0.00 C ATOM 197 C GLY A 33 2.870 1.201 -16.579 1.00 0.00 C ATOM 198 O GLY A 33 4.004 1.546 -16.947 1.00 0.00 O ATOM 0 H GLY A 33 0.951 -0.682 -15.468 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.981 -0.940 -16.608 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.295 -0.238 -18.060 1.00 0.00 H new ATOM 202 N ILE A 34 2.065 1.980 -15.823 1.00 0.00 N ATOM 203 CA ILE A 34 2.442 3.306 -15.330 1.00 0.00 C ATOM 204 C ILE A 34 3.324 3.158 -14.085 1.00 0.00 C ATOM 205 O ILE A 34 2.858 2.704 -13.032 1.00 0.00 O ATOM 206 CB ILE A 34 1.161 4.162 -15.017 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.323 4.372 -16.323 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.515 5.518 -14.345 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.033 5.014 -16.117 1.00 0.00 C ATOM 0 H ILE A 34 1.127 1.695 -15.540 1.00 0.00 H new ATOM 0 HA ILE A 34 3.009 3.829 -16.100 1.00 0.00 H new ATOM 0 HB ILE A 34 0.555 3.610 -14.299 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.900 4.990 -17.011 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.181 3.405 -16.805 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.600 6.076 -14.147 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.038 5.333 -13.406 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.156 6.097 -15.010 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.537 5.117 -17.078 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.635 4.389 -15.457 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.905 5.998 -15.667 1.00 0.00 H new ATOM 221 N GLN A 35 4.605 3.525 -14.236 1.00 0.00 N ATOM 222 CA GLN A 35 5.614 3.427 -13.172 1.00 0.00 C ATOM 223 C GLN A 35 5.409 4.537 -12.132 1.00 0.00 C ATOM 224 O GLN A 35 5.645 4.312 -10.939 1.00 0.00 O ATOM 225 CB GLN A 35 7.041 3.502 -13.776 1.00 0.00 C ATOM 226 CG GLN A 35 7.315 2.512 -14.931 1.00 0.00 C ATOM 227 CD GLN A 35 7.091 1.048 -14.544 1.00 0.00 C ATOM 228 OE1 GLN A 35 8.002 0.383 -14.049 1.00 0.00 O ATOM 229 NE2 GLN A 35 5.893 0.530 -14.781 1.00 0.00 N ATOM 0 H GLN A 35 4.973 3.902 -15.109 1.00 0.00 H new ATOM 0 HA GLN A 35 5.500 2.465 -12.672 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.213 4.516 -14.138 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.765 3.320 -12.982 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.669 2.760 -15.773 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.343 2.637 -15.270 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.160 1.108 -15.192 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.705 -0.446 -14.552 1.00 0.00 H new ATOM 238 N ASP A 36 4.967 5.727 -12.615 1.00 0.00 N ATOM 239 CA ASP A 36 4.684 6.919 -11.779 1.00 0.00 C ATOM 240 C ASP A 36 3.652 6.597 -10.677 1.00 0.00 C ATOM 241 O ASP A 36 2.462 6.463 -10.992 1.00 0.00 O ATOM 242 CB ASP A 36 4.155 8.087 -12.660 1.00 0.00 C ATOM 243 CG ASP A 36 5.223 8.658 -13.608 1.00 0.00 C ATOM 244 OD1 ASP A 36 5.947 9.599 -13.209 1.00 0.00 O ATOM 245 OD2 ASP A 36 5.334 8.184 -14.758 1.00 0.00 O ATOM 0 H ASP A 36 4.796 5.886 -13.608 1.00 0.00 H new ATOM 0 HA ASP A 36 5.618 7.218 -11.304 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.307 7.736 -13.247 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.787 8.884 -12.014 1.00 0.00 H new ATOM 250 N PRO A 37 4.080 6.484 -9.364 1.00 0.00 N ATOM 251 CA PRO A 37 3.180 6.085 -8.255 1.00 0.00 C ATOM 252 C PRO A 37 2.123 7.163 -7.950 1.00 0.00 C ATOM 253 O PRO A 37 1.073 6.858 -7.383 1.00 0.00 O ATOM 254 CB PRO A 37 4.145 5.841 -7.061 1.00 0.00 C ATOM 255 CG PRO A 37 5.320 6.724 -7.352 1.00 0.00 C ATOM 256 CD PRO A 37 5.459 6.755 -8.866 1.00 0.00 C ATOM 0 HA PRO A 37 2.590 5.200 -8.493 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.677 6.101 -6.111 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.440 4.794 -6.995 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.162 7.727 -6.954 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.225 6.335 -6.885 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.825 7.721 -9.213 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.165 6.002 -9.217 1.00 0.00 H new ATOM 264 N SER A 38 2.406 8.416 -8.363 1.00 0.00 N ATOM 265 CA SER A 38 1.485 9.550 -8.206 1.00 0.00 C ATOM 266 C SER A 38 0.233 9.362 -9.075 1.00 0.00 C ATOM 267 O SER A 38 -0.880 9.548 -8.588 1.00 0.00 O ATOM 268 CB SER A 38 2.211 10.870 -8.562 1.00 0.00 C ATOM 269 OG SER A 38 3.375 11.046 -7.765 1.00 0.00 O ATOM 0 H SER A 38 3.285 8.666 -8.816 1.00 0.00 H new ATOM 0 HA SER A 38 1.162 9.598 -7.166 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.486 10.864 -9.617 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.535 11.712 -8.414 1.00 0.00 H new ATOM 0 HG SER A 38 3.816 11.886 -8.011 1.00 0.00 H new ATOM 275 N PHE A 39 0.439 8.938 -10.345 1.00 0.00 N ATOM 276 CA PHE A 39 -0.649 8.716 -11.330 1.00 0.00 C ATOM 277 C PHE A 39 -1.554 7.554 -10.874 1.00 0.00 C ATOM 278 O PHE A 39 -2.774 7.553 -11.107 1.00 0.00 O ATOM 279 CB PHE A 39 -0.033 8.457 -12.743 1.00 0.00 C ATOM 280 CG PHE A 39 -0.856 9.039 -13.906 1.00 0.00 C ATOM 281 CD1 PHE A 39 -0.764 10.395 -14.235 1.00 0.00 C ATOM 282 CD2 PHE A 39 -1.721 8.252 -14.659 1.00 0.00 C ATOM 283 CE1 PHE A 39 -1.501 10.933 -15.276 1.00 0.00 C ATOM 284 CE2 PHE A 39 -2.455 8.793 -15.702 1.00 0.00 C ATOM 285 CZ PHE A 39 -2.349 10.131 -16.008 1.00 0.00 C ATOM 0 H PHE A 39 1.368 8.739 -10.717 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.274 9.607 -11.394 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.970 8.883 -12.773 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.073 7.382 -12.890 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.105 11.035 -13.666 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.822 7.202 -14.427 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.411 11.982 -15.515 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -3.114 8.161 -16.279 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.928 10.550 -16.818 1.00 0.00 H new ATOM 295 N LEU A 40 -0.925 6.601 -10.174 1.00 0.00 N ATOM 296 CA LEU A 40 -1.593 5.433 -9.603 1.00 0.00 C ATOM 297 C LEU A 40 -2.456 5.838 -8.395 1.00 0.00 C ATOM 298 O LEU A 40 -3.580 5.357 -8.252 1.00 0.00 O ATOM 299 CB LEU A 40 -0.530 4.380 -9.201 1.00 0.00 C ATOM 300 CG LEU A 40 0.492 3.991 -10.315 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.579 3.044 -9.773 1.00 0.00 C ATOM 302 CD2 LEU A 40 -0.210 3.409 -11.565 1.00 0.00 C ATOM 0 H LEU A 40 0.078 6.624 -9.988 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.257 4.997 -10.349 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.024 4.759 -8.342 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.045 3.477 -8.875 1.00 0.00 H new ATOM 0 HG LEU A 40 0.989 4.907 -10.633 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.275 2.792 -10.574 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.119 3.536 -8.964 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.113 2.133 -9.397 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.538 3.152 -12.315 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.767 2.515 -11.286 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.896 4.150 -11.975 1.00 0.00 H new ATOM 314 N HIS A 41 -1.904 6.722 -7.529 1.00 0.00 N ATOM 315 CA HIS A 41 -2.644 7.316 -6.393 1.00 0.00 C ATOM 316 C HIS A 41 -3.859 8.111 -6.887 1.00 0.00 C ATOM 317 O HIS A 41 -4.926 8.022 -6.290 1.00 0.00 O ATOM 318 CB HIS A 41 -1.743 8.261 -5.530 1.00 0.00 C ATOM 319 CG HIS A 41 -0.826 7.594 -4.534 1.00 0.00 C ATOM 320 ND1 HIS A 41 -1.295 6.943 -3.415 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.529 7.517 -4.462 1.00 0.00 C ATOM 322 CE1 HIS A 41 -0.274 6.512 -2.700 1.00 0.00 C ATOM 323 NE2 HIS A 41 0.838 6.841 -3.317 1.00 0.00 N ATOM 0 H HIS A 41 -0.938 7.041 -7.599 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.972 6.483 -5.771 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.134 8.862 -6.205 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.392 8.950 -4.988 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.231 7.917 -5.178 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -0.341 5.978 -1.764 1.00 0.00 H new ATOM 0 HE2 HIS A 41 1.781 6.626 -2.993 1.00 0.00 H new ATOM 332 N GLU A 42 -3.667 8.899 -7.965 1.00 0.00 N ATOM 333 CA GLU A 42 -4.717 9.747 -8.552 1.00 0.00 C ATOM 334 C GLU A 42 -5.883 8.906 -9.090 1.00 0.00 C ATOM 335 O GLU A 42 -7.052 9.303 -8.948 1.00 0.00 O ATOM 336 CB GLU A 42 -4.110 10.631 -9.676 1.00 0.00 C ATOM 337 CG GLU A 42 -3.105 11.692 -9.171 1.00 0.00 C ATOM 338 CD GLU A 42 -2.428 12.502 -10.297 1.00 0.00 C ATOM 339 OE1 GLU A 42 -2.973 13.553 -10.695 1.00 0.00 O ATOM 340 OE2 GLU A 42 -1.348 12.092 -10.782 1.00 0.00 O ATOM 0 H GLU A 42 -2.773 8.963 -8.453 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.117 10.391 -7.769 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.610 9.987 -10.399 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.919 11.135 -10.204 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.624 12.380 -8.504 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.335 11.196 -8.581 1.00 0.00 H new ATOM 347 N ALA A 43 -5.554 7.752 -9.704 1.00 0.00 N ATOM 348 CA ALA A 43 -6.547 6.775 -10.172 1.00 0.00 C ATOM 349 C ALA A 43 -7.314 6.142 -8.996 1.00 0.00 C ATOM 350 O ALA A 43 -8.546 6.057 -9.028 1.00 0.00 O ATOM 351 CB ALA A 43 -5.859 5.694 -11.006 1.00 0.00 C ATOM 0 H ALA A 43 -4.590 7.474 -9.888 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.273 7.299 -10.793 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.600 4.973 -11.350 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.373 6.153 -11.867 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.113 5.184 -10.397 1.00 0.00 H new ATOM 357 N LEU A 44 -6.555 5.717 -7.955 1.00 0.00 N ATOM 358 CA LEU A 44 -7.103 5.066 -6.738 1.00 0.00 C ATOM 359 C LEU A 44 -7.958 6.061 -5.923 1.00 0.00 C ATOM 360 O LEU A 44 -8.917 5.664 -5.264 1.00 0.00 O ATOM 361 CB LEU A 44 -5.951 4.446 -5.853 1.00 0.00 C ATOM 362 CG LEU A 44 -5.646 2.915 -6.063 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.874 2.045 -5.735 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.124 2.618 -7.461 1.00 0.00 C ATOM 0 H LEU A 44 -5.540 5.817 -7.936 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.749 4.248 -7.056 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.035 5.005 -6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.205 4.602 -4.805 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.853 2.655 -5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.628 0.995 -5.891 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.162 2.200 -4.695 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.702 2.324 -6.386 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.928 1.550 -7.557 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.868 2.918 -8.199 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.201 3.173 -7.630 1.00 0.00 H new ATOM 376 N LYS A 45 -7.598 7.348 -5.999 1.00 0.00 N ATOM 377 CA LYS A 45 -8.303 8.447 -5.310 1.00 0.00 C ATOM 378 C LYS A 45 -9.626 8.763 -6.033 1.00 0.00 C ATOM 379 O LYS A 45 -10.655 8.994 -5.387 1.00 0.00 O ATOM 380 CB LYS A 45 -7.339 9.681 -5.206 1.00 0.00 C ATOM 381 CG LYS A 45 -7.984 11.077 -4.949 1.00 0.00 C ATOM 382 CD LYS A 45 -8.283 11.858 -6.260 1.00 0.00 C ATOM 383 CE LYS A 45 -7.022 12.348 -6.979 1.00 0.00 C ATOM 384 NZ LYS A 45 -7.353 13.052 -8.245 1.00 0.00 N ATOM 0 H LYS A 45 -6.798 7.664 -6.547 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.575 8.159 -4.295 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.628 9.486 -4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.767 9.740 -6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.911 10.946 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.317 11.670 -4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.851 11.217 -6.934 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.915 12.715 -6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.466 13.019 -6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.372 11.500 -7.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.476 13.370 -8.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.862 12.404 -8.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.953 13.876 -8.038 1.00 0.00 H new ATOM 398 N ALA A 46 -9.575 8.749 -7.382 1.00 0.00 N ATOM 399 CA ALA A 46 -10.755 8.962 -8.249 1.00 0.00 C ATOM 400 C ALA A 46 -11.761 7.813 -8.075 1.00 0.00 C ATOM 401 O ALA A 46 -12.980 8.017 -8.114 1.00 0.00 O ATOM 402 CB ALA A 46 -10.316 9.079 -9.720 1.00 0.00 C ATOM 0 H ALA A 46 -8.712 8.589 -7.902 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.243 9.892 -7.957 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.192 9.236 -10.350 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.634 9.922 -9.830 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.811 8.162 -10.023 1.00 0.00 H new ATOM 408 N SER A 47 -11.214 6.605 -7.863 1.00 0.00 N ATOM 409 CA SER A 47 -11.994 5.373 -7.663 1.00 0.00 C ATOM 410 C SER A 47 -12.287 5.126 -6.167 1.00 0.00 C ATOM 411 O SER A 47 -12.950 4.142 -5.825 1.00 0.00 O ATOM 412 CB SER A 47 -11.197 4.205 -8.252 1.00 0.00 C ATOM 413 OG SER A 47 -10.903 4.445 -9.614 1.00 0.00 O ATOM 0 H SER A 47 -10.206 6.455 -7.825 1.00 0.00 H new ATOM 0 HA SER A 47 -12.957 5.469 -8.165 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.272 4.069 -7.692 1.00 0.00 H new ATOM 0 HB3 SER A 47 -11.767 3.281 -8.154 1.00 0.00 H new ATOM 0 HG SER A 47 -10.091 4.990 -9.682 1.00 0.00 H new ATOM 419 N ASN A 48 -11.735 6.009 -5.292 1.00 0.00 N ATOM 420 CA ASN A 48 -11.963 6.017 -3.824 1.00 0.00 C ATOM 421 C ASN A 48 -11.461 4.722 -3.136 1.00 0.00 C ATOM 422 O ASN A 48 -11.871 4.398 -2.014 1.00 0.00 O ATOM 423 CB ASN A 48 -13.459 6.314 -3.503 1.00 0.00 C ATOM 424 CG ASN A 48 -13.893 7.696 -4.009 1.00 0.00 C ATOM 425 OD1 ASN A 48 -13.770 8.697 -3.302 1.00 0.00 O ATOM 426 ND2 ASN A 48 -14.402 7.764 -5.232 1.00 0.00 N ATOM 0 H ASN A 48 -11.105 6.751 -5.596 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.364 6.825 -3.404 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.086 5.548 -3.959 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -13.617 6.256 -2.426 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.704 8.662 -5.610 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.492 6.918 -5.795 1.00 0.00 H new ATOM 433 N GLY A 49 -10.539 4.009 -3.819 1.00 0.00 N ATOM 434 CA GLY A 49 -9.881 2.820 -3.276 1.00 0.00 C ATOM 435 C GLY A 49 -10.102 1.572 -4.111 1.00 0.00 C ATOM 436 O GLY A 49 -9.514 0.527 -3.809 1.00 0.00 O ATOM 0 H GLY A 49 -10.236 4.249 -4.763 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.811 3.010 -3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.248 2.641 -2.265 1.00 0.00 H new ATOM 440 N ASP A 50 -10.943 1.668 -5.163 1.00 0.00 N ATOM 441 CA ASP A 50 -11.269 0.514 -6.020 1.00 0.00 C ATOM 442 C ASP A 50 -10.241 0.363 -7.158 1.00 0.00 C ATOM 443 O ASP A 50 -10.139 1.226 -8.043 1.00 0.00 O ATOM 444 CB ASP A 50 -12.697 0.635 -6.598 1.00 0.00 C ATOM 445 CG ASP A 50 -13.098 -0.597 -7.424 1.00 0.00 C ATOM 446 OD1 ASP A 50 -13.013 -1.722 -6.900 1.00 0.00 O ATOM 447 OD2 ASP A 50 -13.484 -0.451 -8.594 1.00 0.00 O ATOM 0 H ASP A 50 -11.407 2.534 -5.437 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.227 -0.380 -5.398 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.407 0.769 -5.782 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -12.759 1.525 -7.224 1.00 0.00 H new ATOM 452 N ILE A 51 -9.502 -0.757 -7.125 1.00 0.00 N ATOM 453 CA ILE A 51 -8.440 -1.069 -8.095 1.00 0.00 C ATOM 454 C ILE A 51 -9.014 -1.290 -9.529 1.00 0.00 C ATOM 455 O ILE A 51 -8.361 -0.944 -10.521 1.00 0.00 O ATOM 456 CB ILE A 51 -7.611 -2.332 -7.619 1.00 0.00 C ATOM 457 CG1 ILE A 51 -6.357 -2.582 -8.534 1.00 0.00 C ATOM 458 CG2 ILE A 51 -8.503 -3.596 -7.487 1.00 0.00 C ATOM 459 CD1 ILE A 51 -5.227 -1.582 -8.333 1.00 0.00 C ATOM 0 H ILE A 51 -9.626 -1.480 -6.416 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.771 -0.210 -8.143 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.235 -2.112 -6.620 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.977 -3.586 -8.343 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.671 -2.553 -9.577 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.894 -4.438 -7.158 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.291 -3.411 -6.757 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.951 -3.827 -8.453 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.402 -1.826 -9.002 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.587 -0.577 -8.553 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -4.882 -1.626 -7.300 1.00 0.00 H new ATOM 471 N THR A 52 -10.252 -1.830 -9.610 1.00 0.00 N ATOM 472 CA THR A 52 -10.940 -2.143 -10.885 1.00 0.00 C ATOM 473 C THR A 52 -11.278 -0.863 -11.684 1.00 0.00 C ATOM 474 O THR A 52 -11.015 -0.791 -12.895 1.00 0.00 O ATOM 475 CB THR A 52 -12.238 -2.989 -10.627 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.889 -4.244 -10.029 1.00 0.00 O ATOM 477 CG2 THR A 52 -13.055 -3.249 -11.912 1.00 0.00 C ATOM 0 H THR A 52 -10.806 -2.063 -8.786 1.00 0.00 H new ATOM 0 HA THR A 52 -10.252 -2.736 -11.487 1.00 0.00 H new ATOM 0 HB THR A 52 -12.866 -2.403 -9.956 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.702 -4.767 -9.868 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.939 -3.838 -11.668 1.00 0.00 H new ATOM 0 HG22 THR A 52 -13.361 -2.298 -12.347 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.442 -3.795 -12.629 1.00 0.00 H new ATOM 485 N GLN A 53 -11.858 0.145 -11.007 1.00 0.00 N ATOM 486 CA GLN A 53 -12.166 1.438 -11.639 1.00 0.00 C ATOM 487 C GLN A 53 -10.877 2.185 -11.953 1.00 0.00 C ATOM 488 O GLN A 53 -10.778 2.795 -13.007 1.00 0.00 O ATOM 489 CB GLN A 53 -13.114 2.296 -10.753 1.00 0.00 C ATOM 490 CG GLN A 53 -14.587 1.840 -10.752 1.00 0.00 C ATOM 491 CD GLN A 53 -15.240 1.944 -12.132 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.815 2.974 -12.480 1.00 0.00 O ATOM 493 NE2 GLN A 53 -15.148 0.886 -12.927 1.00 0.00 N ATOM 0 H GLN A 53 -12.122 0.088 -10.023 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.692 1.245 -12.574 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.743 2.281 -9.728 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -13.069 3.331 -11.093 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.643 0.808 -10.405 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -15.150 2.446 -10.042 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.664 0.048 -12.606 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.562 0.911 -13.859 1.00 0.00 H new ATOM 502 N ALA A 54 -9.885 2.090 -11.046 1.00 0.00 N ATOM 503 CA ALA A 54 -8.576 2.749 -11.203 1.00 0.00 C ATOM 504 C ALA A 54 -7.896 2.368 -12.535 1.00 0.00 C ATOM 505 O ALA A 54 -7.496 3.251 -13.315 1.00 0.00 O ATOM 506 CB ALA A 54 -7.683 2.409 -10.006 1.00 0.00 C ATOM 0 H ALA A 54 -9.970 1.553 -10.183 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.735 3.827 -11.232 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.715 2.897 -10.124 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.156 2.758 -9.088 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.541 1.330 -9.953 1.00 0.00 H new ATOM 512 N VAL A 55 -7.811 1.047 -12.803 1.00 0.00 N ATOM 513 CA VAL A 55 -7.231 0.517 -14.056 1.00 0.00 C ATOM 514 C VAL A 55 -8.116 0.872 -15.262 1.00 0.00 C ATOM 515 O VAL A 55 -7.601 1.265 -16.303 1.00 0.00 O ATOM 516 CB VAL A 55 -6.960 -1.044 -13.986 1.00 0.00 C ATOM 517 CG1 VAL A 55 -8.226 -1.867 -13.680 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.261 -1.565 -15.269 1.00 0.00 C ATOM 0 H VAL A 55 -8.139 0.324 -12.163 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.261 0.998 -14.186 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.282 -1.187 -13.145 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -7.972 -2.926 -13.646 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.635 -1.561 -12.717 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.968 -1.697 -14.460 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.093 -2.638 -15.181 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.893 -1.366 -16.134 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.305 -1.057 -15.394 1.00 0.00 H new ATOM 528 N SER A 56 -9.456 0.789 -15.079 1.00 0.00 N ATOM 529 CA SER A 56 -10.440 1.105 -16.140 1.00 0.00 C ATOM 530 C SER A 56 -10.341 2.582 -16.597 1.00 0.00 C ATOM 531 O SER A 56 -10.591 2.893 -17.768 1.00 0.00 O ATOM 532 CB SER A 56 -11.870 0.784 -15.637 1.00 0.00 C ATOM 533 OG SER A 56 -12.862 1.015 -16.632 1.00 0.00 O ATOM 0 H SER A 56 -9.882 0.503 -14.197 1.00 0.00 H new ATOM 0 HA SER A 56 -10.214 0.485 -17.008 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.915 -0.258 -15.319 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.089 1.395 -14.761 1.00 0.00 H new ATOM 0 HG SER A 56 -13.746 0.797 -16.269 1.00 0.00 H new ATOM 539 N LEU A 57 -9.958 3.469 -15.664 1.00 0.00 N ATOM 540 CA LEU A 57 -9.834 4.919 -15.906 1.00 0.00 C ATOM 541 C LEU A 57 -8.478 5.271 -16.546 1.00 0.00 C ATOM 542 O LEU A 57 -8.401 6.167 -17.396 1.00 0.00 O ATOM 543 CB LEU A 57 -10.040 5.694 -14.575 1.00 0.00 C ATOM 544 CG LEU A 57 -11.487 5.640 -13.978 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.545 6.241 -12.552 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.508 6.320 -14.927 1.00 0.00 C ATOM 0 H LEU A 57 -9.723 3.198 -14.709 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.609 5.217 -16.612 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.345 5.299 -13.834 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.772 6.738 -14.738 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.765 4.590 -13.890 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.566 6.184 -12.174 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.883 5.679 -11.893 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.227 7.283 -12.583 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.504 6.268 -14.487 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -12.230 7.364 -15.073 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.509 5.807 -15.889 1.00 0.00 H new ATOM 558 N LEU A 58 -7.409 4.560 -16.142 1.00 0.00 N ATOM 559 CA LEU A 58 -6.061 4.761 -16.726 1.00 0.00 C ATOM 560 C LEU A 58 -5.970 4.185 -18.148 1.00 0.00 C ATOM 561 O LEU A 58 -5.198 4.679 -18.974 1.00 0.00 O ATOM 562 CB LEU A 58 -4.955 4.166 -15.819 1.00 0.00 C ATOM 563 CG LEU A 58 -4.800 4.831 -14.412 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.586 4.271 -13.658 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.732 6.375 -14.503 1.00 0.00 C ATOM 0 H LEU A 58 -7.447 3.843 -15.417 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.897 5.837 -16.791 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.159 3.104 -15.678 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.002 4.241 -16.343 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.695 4.579 -13.844 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.508 4.755 -12.684 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.707 3.196 -13.521 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.680 4.464 -14.233 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.624 6.794 -13.503 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.876 6.666 -15.112 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.647 6.753 -14.958 1.00 0.00 H new ATOM 577 N THR A 59 -6.763 3.137 -18.425 1.00 0.00 N ATOM 578 CA THR A 59 -6.883 2.564 -19.775 1.00 0.00 C ATOM 579 C THR A 59 -7.799 3.445 -20.643 1.00 0.00 C ATOM 580 O THR A 59 -7.593 3.542 -21.845 1.00 0.00 O ATOM 581 CB THR A 59 -7.426 1.097 -19.740 1.00 0.00 C ATOM 582 OG1 THR A 59 -8.671 1.061 -19.032 1.00 0.00 O ATOM 583 CG2 THR A 59 -6.427 0.129 -19.073 1.00 0.00 C ATOM 0 H THR A 59 -7.335 2.666 -17.724 1.00 0.00 H new ATOM 0 HA THR A 59 -5.884 2.536 -20.211 1.00 0.00 H new ATOM 0 HB THR A 59 -7.569 0.772 -20.771 1.00 0.00 H new ATOM 0 HG1 THR A 59 -8.501 1.119 -18.069 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.843 -0.878 -19.070 1.00 0.00 H new ATOM 0 HG22 THR A 59 -5.490 0.132 -19.630 1.00 0.00 H new ATOM 0 HG23 THR A 59 -6.241 0.448 -18.048 1.00 0.00 H new ATOM 1203 N ASP A 101 84.053 -32.310 -6.092 1.00 0.00 N ATOM 1204 CA ASP A 101 85.516 -32.113 -6.050 1.00 0.00 C ATOM 1205 C ASP A 101 85.945 -31.037 -5.041 1.00 0.00 C ATOM 1206 O ASP A 101 86.854 -31.285 -4.253 1.00 0.00 O ATOM 1207 CB ASP A 101 86.061 -31.802 -7.460 1.00 0.00 C ATOM 1208 CG ASP A 101 85.978 -33.020 -8.387 1.00 0.00 C ATOM 1209 OD1 ASP A 101 84.874 -33.335 -8.863 1.00 0.00 O ATOM 1210 OD2 ASP A 101 87.004 -33.691 -8.625 1.00 0.00 O ATOM 0 HA ASP A 101 85.952 -33.049 -5.702 1.00 0.00 H new ATOM 0 HB2 ASP A 101 85.496 -30.977 -7.894 1.00 0.00 H new ATOM 0 HB3 ASP A 101 87.098 -31.474 -7.384 1.00 0.00 H new ATOM 1215 N LEU A 102 85.314 -29.837 -5.072 1.00 0.00 N ATOM 1216 CA LEU A 102 85.621 -28.760 -4.083 1.00 0.00 C ATOM 1217 C LEU A 102 85.261 -29.211 -2.664 1.00 0.00 C ATOM 1218 O LEU A 102 85.962 -28.860 -1.710 1.00 0.00 O ATOM 1219 CB LEU A 102 84.986 -27.356 -4.453 1.00 0.00 C ATOM 1220 CG LEU A 102 83.419 -27.119 -4.431 1.00 0.00 C ATOM 1221 CD1 LEU A 102 82.666 -28.168 -5.248 1.00 0.00 C ATOM 1222 CD2 LEU A 102 82.836 -26.975 -2.997 1.00 0.00 C ATOM 0 H LEU A 102 84.600 -29.588 -5.757 1.00 0.00 H new ATOM 0 HA LEU A 102 86.698 -28.595 -4.123 1.00 0.00 H new ATOM 0 HB2 LEU A 102 85.426 -26.623 -3.777 1.00 0.00 H new ATOM 0 HB3 LEU A 102 85.329 -27.109 -5.458 1.00 0.00 H new ATOM 0 HG LEU A 102 83.262 -26.155 -4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 102 81.596 -27.965 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 102 83.000 -28.130 -6.285 1.00 0.00 H new ATOM 0 HD13 LEU A 102 82.864 -29.159 -4.839 1.00 0.00 H new ATOM 0 HD21 LEU A 102 81.759 -26.815 -3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 102 83.037 -27.884 -2.430 1.00 0.00 H new ATOM 0 HD23 LEU A 102 83.302 -26.125 -2.498 1.00 0.00 H new ATOM 1234 N GLN A 103 84.184 -30.014 -2.548 1.00 0.00 N ATOM 1235 CA GLN A 103 83.744 -30.589 -1.266 1.00 0.00 C ATOM 1236 C GLN A 103 84.835 -31.493 -0.698 1.00 0.00 C ATOM 1237 O GLN A 103 85.233 -31.339 0.450 1.00 0.00 O ATOM 1238 CB GLN A 103 82.445 -31.416 -1.445 1.00 0.00 C ATOM 1239 CG GLN A 103 81.232 -30.619 -1.948 1.00 0.00 C ATOM 1240 CD GLN A 103 79.993 -31.486 -2.242 1.00 0.00 C ATOM 1241 OE1 GLN A 103 79.784 -32.529 -1.618 1.00 0.00 O ATOM 1242 NE2 GLN A 103 79.175 -31.064 -3.193 1.00 0.00 N ATOM 0 H GLN A 103 83.598 -30.280 -3.339 1.00 0.00 H new ATOM 0 HA GLN A 103 83.547 -29.766 -0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 103 82.643 -32.228 -2.145 1.00 0.00 H new ATOM 0 HB3 GLN A 103 82.189 -31.874 -0.489 1.00 0.00 H new ATOM 0 HG2 GLN A 103 80.969 -29.868 -1.203 1.00 0.00 H new ATOM 0 HG3 GLN A 103 81.512 -30.084 -2.855 1.00 0.00 H new ATOM 0 HE21 GLN A 103 79.376 -30.197 -3.691 1.00 0.00 H new ATOM 0 HE22 GLN A 103 78.344 -31.606 -3.428 1.00 0.00 H new ATOM 1251 N ALA A 104 85.320 -32.407 -1.559 1.00 0.00 N ATOM 1252 CA ALA A 104 86.323 -33.417 -1.199 1.00 0.00 C ATOM 1253 C ALA A 104 87.697 -32.782 -0.933 1.00 0.00 C ATOM 1254 O ALA A 104 88.459 -33.288 -0.116 1.00 0.00 O ATOM 1255 CB ALA A 104 86.418 -34.463 -2.318 1.00 0.00 C ATOM 0 H ALA A 104 85.021 -32.463 -2.533 1.00 0.00 H new ATOM 0 HA ALA A 104 86.008 -33.901 -0.274 1.00 0.00 H new ATOM 0 HB1 ALA A 104 87.162 -35.214 -2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 104 85.449 -34.944 -2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 104 86.711 -33.975 -3.248 1.00 0.00 H new ATOM 1261 N ALA A 105 87.994 -31.674 -1.645 1.00 0.00 N ATOM 1262 CA ALA A 105 89.281 -30.960 -1.545 1.00 0.00 C ATOM 1263 C ALA A 105 89.396 -30.206 -0.207 1.00 0.00 C ATOM 1264 O ALA A 105 90.428 -30.294 0.475 1.00 0.00 O ATOM 1265 CB ALA A 105 89.448 -30.001 -2.736 1.00 0.00 C ATOM 0 H ALA A 105 87.344 -31.250 -2.307 1.00 0.00 H new ATOM 0 HA ALA A 105 90.086 -31.694 -1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 105 90.401 -29.479 -2.652 1.00 0.00 H new ATOM 0 HB2 ALA A 105 89.426 -30.569 -3.666 1.00 0.00 H new ATOM 0 HB3 ALA A 105 88.635 -29.275 -2.735 1.00 0.00 H new ATOM 1271 N ILE A 106 88.313 -29.476 0.160 1.00 0.00 N ATOM 1272 CA ILE A 106 88.220 -28.745 1.442 1.00 0.00 C ATOM 1273 C ILE A 106 88.157 -29.751 2.607 1.00 0.00 C ATOM 1274 O ILE A 106 88.769 -29.537 3.657 1.00 0.00 O ATOM 1275 CB ILE A 106 86.956 -27.792 1.474 1.00 0.00 C ATOM 1276 CG1 ILE A 106 87.034 -26.715 0.340 1.00 0.00 C ATOM 1277 CG2 ILE A 106 86.778 -27.120 2.862 1.00 0.00 C ATOM 1278 CD1 ILE A 106 88.208 -25.749 0.439 1.00 0.00 C ATOM 0 H ILE A 106 87.483 -29.380 -0.425 1.00 0.00 H new ATOM 0 HA ILE A 106 89.108 -28.121 1.546 1.00 0.00 H new ATOM 0 HB ILE A 106 86.078 -28.413 1.295 1.00 0.00 H new ATOM 0 HG12 ILE A 106 87.086 -27.226 -0.621 1.00 0.00 H new ATOM 0 HG13 ILE A 106 86.109 -26.138 0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 106 85.900 -26.474 2.844 1.00 0.00 H new ATOM 0 HG22 ILE A 106 86.647 -27.888 3.624 1.00 0.00 H new ATOM 0 HG23 ILE A 106 87.661 -26.525 3.094 1.00 0.00 H new ATOM 0 HD11 ILE A 106 88.171 -25.045 -0.392 1.00 0.00 H new ATOM 0 HD12 ILE A 106 88.151 -25.203 1.381 1.00 0.00 H new ATOM 0 HD13 ILE A 106 89.143 -26.308 0.399 1.00 0.00 H new ATOM 1290 N ALA A 107 87.413 -30.854 2.383 1.00 0.00 N ATOM 1291 CA ALA A 107 87.232 -31.943 3.363 1.00 0.00 C ATOM 1292 C ALA A 107 88.569 -32.648 3.676 1.00 0.00 C ATOM 1293 O ALA A 107 88.891 -32.901 4.846 1.00 0.00 O ATOM 1294 CB ALA A 107 86.169 -32.941 2.844 1.00 0.00 C ATOM 0 H ALA A 107 86.916 -31.014 1.507 1.00 0.00 H new ATOM 0 HA ALA A 107 86.877 -31.515 4.300 1.00 0.00 H new ATOM 0 HB1 ALA A 107 86.038 -33.743 3.570 1.00 0.00 H new ATOM 0 HB2 ALA A 107 85.221 -32.422 2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 107 86.498 -33.362 1.894 1.00 0.00 H new ATOM 1300 N LEU A 108 89.352 -32.910 2.608 1.00 0.00 N ATOM 1301 CA LEU A 108 90.685 -33.551 2.699 1.00 0.00 C ATOM 1302 C LEU A 108 91.657 -32.598 3.407 1.00 0.00 C ATOM 1303 O LEU A 108 92.455 -33.031 4.232 1.00 0.00 O ATOM 1304 CB LEU A 108 91.195 -33.937 1.263 1.00 0.00 C ATOM 1305 CG LEU A 108 92.430 -34.923 1.150 1.00 0.00 C ATOM 1306 CD1 LEU A 108 92.472 -35.597 -0.239 1.00 0.00 C ATOM 1307 CD2 LEU A 108 93.791 -34.228 1.432 1.00 0.00 C ATOM 0 H LEU A 108 89.077 -32.682 1.652 1.00 0.00 H new ATOM 0 HA LEU A 108 90.619 -34.469 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 108 90.361 -34.384 0.722 1.00 0.00 H new ATOM 0 HB3 LEU A 108 91.455 -33.015 0.743 1.00 0.00 H new ATOM 0 HG LEU A 108 92.283 -35.679 1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 108 93.329 -36.269 -0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 108 91.555 -36.165 -0.396 1.00 0.00 H new ATOM 0 HD13 LEU A 108 92.562 -34.833 -1.011 1.00 0.00 H new ATOM 0 HD21 LEU A 108 94.597 -34.956 1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 108 93.944 -33.423 0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 108 93.788 -33.817 2.442 1.00 0.00 H new ATOM 1319 N SER A 109 91.561 -31.295 3.075 1.00 0.00 N ATOM 1320 CA SER A 109 92.423 -30.247 3.652 1.00 0.00 C ATOM 1321 C SER A 109 92.166 -30.075 5.162 1.00 0.00 C ATOM 1322 O SER A 109 93.115 -29.925 5.945 1.00 0.00 O ATOM 1323 CB SER A 109 92.182 -28.914 2.904 1.00 0.00 C ATOM 1324 OG SER A 109 92.979 -27.862 3.424 1.00 0.00 O ATOM 0 H SER A 109 90.884 -30.941 2.400 1.00 0.00 H new ATOM 0 HA SER A 109 93.464 -30.548 3.532 1.00 0.00 H new ATOM 0 HB2 SER A 109 92.403 -29.047 1.845 1.00 0.00 H new ATOM 0 HB3 SER A 109 91.129 -28.642 2.978 1.00 0.00 H new ATOM 0 HG SER A 109 92.799 -27.038 2.925 1.00 0.00 H new ATOM 1330 N LEU A 110 90.879 -30.116 5.551 1.00 0.00 N ATOM 1331 CA LEU A 110 90.450 -29.912 6.944 1.00 0.00 C ATOM 1332 C LEU A 110 90.913 -31.084 7.817 1.00 0.00 C ATOM 1333 O LEU A 110 91.571 -30.885 8.846 1.00 0.00 O ATOM 1334 CB LEU A 110 88.906 -29.770 7.028 1.00 0.00 C ATOM 1335 CG LEU A 110 88.337 -29.442 8.453 1.00 0.00 C ATOM 1336 CD1 LEU A 110 88.730 -28.016 8.918 1.00 0.00 C ATOM 1337 CD2 LEU A 110 86.811 -29.660 8.516 1.00 0.00 C ATOM 0 H LEU A 110 90.108 -30.292 4.907 1.00 0.00 H new ATOM 0 HA LEU A 110 90.905 -28.991 7.310 1.00 0.00 H new ATOM 0 HB2 LEU A 110 88.592 -28.984 6.340 1.00 0.00 H new ATOM 0 HB3 LEU A 110 88.453 -30.698 6.679 1.00 0.00 H new ATOM 0 HG LEU A 110 88.796 -30.142 9.151 1.00 0.00 H new ATOM 0 HD11 LEU A 110 88.316 -27.829 9.909 1.00 0.00 H new ATOM 0 HD12 LEU A 110 89.816 -27.932 8.957 1.00 0.00 H new ATOM 0 HD13 LEU A 110 88.334 -27.282 8.216 1.00 0.00 H new ATOM 0 HD21 LEU A 110 86.451 -29.423 9.517 1.00 0.00 H new ATOM 0 HD22 LEU A 110 86.320 -29.011 7.791 1.00 0.00 H new ATOM 0 HD23 LEU A 110 86.582 -30.700 8.284 1.00 0.00 H new