USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 286 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 11 GLN : amide:sc= -0.0691 X(o=-0.069,f=-0.056) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -1.51! K(o=-1.5!,f=-0.053) USER MOD Single : A 37 SER OG : rot -21:sc= 0.233 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.122 K(o=-0.12,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 3 -17.166 1.755 3.194 1.00 0.00 N ATOM 22 CA LEU A 3 -16.435 1.262 2.037 1.00 0.00 C ATOM 23 C LEU A 3 -15.560 2.370 1.482 1.00 0.00 C ATOM 24 O LEU A 3 -14.330 2.300 1.517 1.00 0.00 O ATOM 25 CB LEU A 3 -17.391 0.772 0.940 1.00 0.00 C ATOM 26 CG LEU A 3 -18.427 -0.259 1.381 1.00 0.00 C ATOM 27 CD1 LEU A 3 -19.686 0.422 1.903 1.00 0.00 C ATOM 28 CD2 LEU A 3 -18.755 -1.206 0.237 1.00 0.00 C ATOM 0 HA LEU A 3 -15.820 0.421 2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.915 1.634 0.528 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.799 0.343 0.132 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.002 -0.843 2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.408 -0.334 2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.432 1.050 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -20.120 1.038 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.495 -1.934 0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.156 -0.638 -0.602 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.849 -1.726 -0.076 1.00 0.00 H new ATOM 40 N ASP A 4 -16.221 3.409 1.010 1.00 0.00 N ATOM 41 CA ASP A 4 -15.555 4.549 0.390 1.00 0.00 C ATOM 42 C ASP A 4 -14.813 5.352 1.438 1.00 0.00 C ATOM 43 O ASP A 4 -13.753 5.920 1.166 1.00 0.00 O ATOM 44 CB ASP A 4 -16.581 5.458 -0.287 1.00 0.00 C ATOM 45 CG ASP A 4 -17.499 4.710 -1.229 1.00 0.00 C ATOM 46 OD1 ASP A 4 -18.436 4.041 -0.743 1.00 0.00 O ATOM 47 OD2 ASP A 4 -17.292 4.783 -2.456 1.00 0.00 O ATOM 0 H ASP A 4 -17.237 3.491 1.043 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.852 4.171 -0.353 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.179 5.955 0.477 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.059 6.238 -0.840 1.00 0.00 H new ATOM 52 N GLU A 5 -15.394 5.385 2.634 1.00 0.00 N ATOM 53 CA GLU A 5 -14.835 6.115 3.768 1.00 0.00 C ATOM 54 C GLU A 5 -13.348 5.823 3.921 1.00 0.00 C ATOM 55 O GLU A 5 -12.518 6.732 3.969 1.00 0.00 O ATOM 56 CB GLU A 5 -15.552 5.709 5.056 1.00 0.00 C ATOM 57 CG GLU A 5 -17.037 5.461 4.869 1.00 0.00 C ATOM 58 CD GLU A 5 -17.827 6.710 4.564 1.00 0.00 C ATOM 59 OE1 GLU A 5 -18.137 7.469 5.503 1.00 0.00 O ATOM 60 OE2 GLU A 5 -18.162 6.926 3.382 1.00 0.00 O ATOM 0 H GLU A 5 -16.269 4.905 2.845 1.00 0.00 H new ATOM 0 HA GLU A 5 -14.974 7.180 3.583 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.088 4.806 5.452 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.413 6.492 5.802 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -17.178 4.746 4.059 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -17.436 5.001 5.773 1.00 0.00 H new ATOM 67 N ASP A 6 -13.024 4.538 3.973 1.00 0.00 N ATOM 68 CA ASP A 6 -11.649 4.099 4.168 1.00 0.00 C ATOM 69 C ASP A 6 -10.921 3.980 2.837 1.00 0.00 C ATOM 70 O ASP A 6 -9.697 4.070 2.787 1.00 0.00 O ATOM 71 CB ASP A 6 -11.616 2.752 4.890 1.00 0.00 C ATOM 72 CG ASP A 6 -12.238 2.816 6.268 1.00 0.00 C ATOM 73 OD1 ASP A 6 -11.517 3.135 7.236 1.00 0.00 O ATOM 74 OD2 ASP A 6 -13.450 2.541 6.391 1.00 0.00 O ATOM 0 H ASP A 6 -13.698 3.778 3.882 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.144 4.848 4.778 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -12.144 2.010 4.291 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.583 2.415 4.977 1.00 0.00 H new ATOM 79 N GLU A 7 -11.686 3.780 1.763 1.00 0.00 N ATOM 80 CA GLU A 7 -11.129 3.602 0.422 1.00 0.00 C ATOM 81 C GLU A 7 -10.226 4.775 0.053 1.00 0.00 C ATOM 82 O GLU A 7 -9.065 4.592 -0.322 1.00 0.00 O ATOM 83 CB GLU A 7 -12.272 3.470 -0.596 1.00 0.00 C ATOM 84 CG GLU A 7 -12.101 2.326 -1.584 1.00 0.00 C ATOM 85 CD GLU A 7 -11.125 2.636 -2.700 1.00 0.00 C ATOM 86 OE1 GLU A 7 -9.906 2.606 -2.454 1.00 0.00 O ATOM 87 OE2 GLU A 7 -11.578 2.895 -3.835 1.00 0.00 O ATOM 0 H GLU A 7 -12.704 3.737 1.798 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.527 2.693 0.408 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -13.209 3.332 -0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.358 4.404 -1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.759 1.441 -1.048 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.071 2.082 -2.017 1.00 0.00 H new ATOM 94 N GLU A 8 -10.761 5.979 0.203 1.00 0.00 N ATOM 95 CA GLU A 8 -10.050 7.197 -0.158 1.00 0.00 C ATOM 96 C GLU A 8 -8.757 7.347 0.638 1.00 0.00 C ATOM 97 O GLU A 8 -7.716 7.704 0.086 1.00 0.00 O ATOM 98 CB GLU A 8 -10.946 8.404 0.097 1.00 0.00 C ATOM 99 CG GLU A 8 -12.293 8.318 -0.596 1.00 0.00 C ATOM 100 CD GLU A 8 -13.225 9.428 -0.171 1.00 0.00 C ATOM 101 OE1 GLU A 8 -13.542 9.511 1.031 1.00 0.00 O ATOM 102 OE2 GLU A 8 -13.639 10.226 -1.036 1.00 0.00 O ATOM 0 H GLU A 8 -11.697 6.138 0.577 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.792 7.137 -1.215 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.105 8.508 1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.432 9.305 -0.237 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.148 8.361 -1.675 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.753 7.355 -0.374 1.00 0.00 H new ATOM 109 N ASP A 9 -8.827 7.064 1.933 1.00 0.00 N ATOM 110 CA ASP A 9 -7.676 7.242 2.813 1.00 0.00 C ATOM 111 C ASP A 9 -6.679 6.099 2.648 1.00 0.00 C ATOM 112 O ASP A 9 -5.487 6.273 2.883 1.00 0.00 O ATOM 113 CB ASP A 9 -8.122 7.351 4.275 1.00 0.00 C ATOM 114 CG ASP A 9 -6.977 7.698 5.212 1.00 0.00 C ATOM 115 OD1 ASP A 9 -6.566 8.879 5.247 1.00 0.00 O ATOM 116 OD2 ASP A 9 -6.493 6.798 5.930 1.00 0.00 O ATOM 0 H ASP A 9 -9.664 6.712 2.397 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.181 8.171 2.531 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.898 8.112 4.358 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.568 6.406 4.586 1.00 0.00 H new ATOM 121 N LEU A 10 -7.167 4.937 2.224 1.00 0.00 N ATOM 122 CA LEU A 10 -6.304 3.786 1.974 1.00 0.00 C ATOM 123 C LEU A 10 -5.416 4.074 0.769 1.00 0.00 C ATOM 124 O LEU A 10 -4.203 3.873 0.817 1.00 0.00 O ATOM 125 CB LEU A 10 -7.151 2.519 1.746 1.00 0.00 C ATOM 126 CG LEU A 10 -6.428 1.174 1.925 1.00 0.00 C ATOM 127 CD1 LEU A 10 -5.471 0.898 0.778 1.00 0.00 C ATOM 128 CD2 LEU A 10 -5.687 1.149 3.250 1.00 0.00 C ATOM 0 H LEU A 10 -8.157 4.767 2.046 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.671 3.610 2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.998 2.546 2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.558 2.557 0.735 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.182 0.387 1.924 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.978 -0.061 0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.026 0.868 -0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.722 1.688 0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.179 0.191 3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.953 1.954 3.271 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.397 1.284 4.066 1.00 0.00 H new ATOM 140 N GLN A 11 -6.029 4.559 -0.305 1.00 0.00 N ATOM 141 CA GLN A 11 -5.281 4.977 -1.483 1.00 0.00 C ATOM 142 C GLN A 11 -4.295 6.075 -1.104 1.00 0.00 C ATOM 143 O GLN A 11 -3.129 6.056 -1.508 1.00 0.00 O ATOM 144 CB GLN A 11 -6.232 5.484 -2.566 1.00 0.00 C ATOM 145 CG GLN A 11 -7.204 4.431 -3.078 1.00 0.00 C ATOM 146 CD GLN A 11 -6.510 3.291 -3.796 1.00 0.00 C ATOM 147 OE1 GLN A 11 -6.279 3.355 -5.002 1.00 0.00 O ATOM 148 NE2 GLN A 11 -6.201 2.228 -3.073 1.00 0.00 N ATOM 0 H GLN A 11 -7.040 4.672 -0.384 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.733 4.119 -1.874 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.800 6.327 -2.171 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.645 5.860 -3.404 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.775 4.032 -2.240 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.917 4.900 -3.755 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.409 2.212 -2.074 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.755 1.424 -3.514 1.00 0.00 H new ATOM 157 N ARG A 12 -4.780 7.018 -0.307 1.00 0.00 N ATOM 158 CA ARG A 12 -3.960 8.102 0.215 1.00 0.00 C ATOM 159 C ARG A 12 -2.765 7.548 0.990 1.00 0.00 C ATOM 160 O ARG A 12 -1.641 7.986 0.787 1.00 0.00 O ATOM 161 CB ARG A 12 -4.833 9.019 1.090 1.00 0.00 C ATOM 162 CG ARG A 12 -4.098 10.166 1.775 1.00 0.00 C ATOM 163 CD ARG A 12 -3.408 9.696 3.041 1.00 0.00 C ATOM 164 NE ARG A 12 -2.853 10.791 3.829 1.00 0.00 N ATOM 165 CZ ARG A 12 -3.259 11.086 5.061 1.00 0.00 C ATOM 166 NH1 ARG A 12 -4.299 10.447 5.586 1.00 0.00 N ATOM 167 NH2 ARG A 12 -2.630 12.018 5.768 1.00 0.00 N ATOM 0 H ARG A 12 -5.753 7.052 -0.004 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.559 8.690 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.626 9.437 0.470 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.315 8.411 1.855 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.362 10.589 1.092 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.803 10.961 2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.120 9.141 3.652 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.608 9.004 2.777 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.115 11.360 3.414 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.784 9.732 5.045 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.612 10.672 6.530 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.832 12.511 5.367 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.945 12.241 6.712 1.00 0.00 H new ATOM 181 N ALA A 13 -3.018 6.590 1.873 1.00 0.00 N ATOM 182 CA ALA A 13 -1.963 5.971 2.672 1.00 0.00 C ATOM 183 C ALA A 13 -0.915 5.303 1.787 1.00 0.00 C ATOM 184 O ALA A 13 0.287 5.419 2.037 1.00 0.00 O ATOM 185 CB ALA A 13 -2.556 4.961 3.644 1.00 0.00 C ATOM 0 H ALA A 13 -3.951 6.221 2.056 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.469 6.759 3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.757 4.509 4.232 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.256 5.465 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.081 4.185 3.087 1.00 0.00 H new ATOM 191 N LEU A 14 -1.370 4.607 0.752 1.00 0.00 N ATOM 192 CA LEU A 14 -0.463 3.966 -0.192 1.00 0.00 C ATOM 193 C LEU A 14 0.415 5.009 -0.880 1.00 0.00 C ATOM 194 O LEU A 14 1.643 4.908 -0.870 1.00 0.00 O ATOM 195 CB LEU A 14 -1.244 3.165 -1.242 1.00 0.00 C ATOM 196 CG LEU A 14 -2.073 2.001 -0.696 1.00 0.00 C ATOM 197 CD1 LEU A 14 -2.793 1.284 -1.829 1.00 0.00 C ATOM 198 CD2 LEU A 14 -1.191 1.030 0.073 1.00 0.00 C ATOM 0 H LEU A 14 -2.360 4.472 0.545 1.00 0.00 H new ATOM 0 HA LEU A 14 0.173 3.279 0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.910 3.846 -1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.538 2.774 -1.975 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.820 2.402 -0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.378 0.459 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.456 1.983 -2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.061 0.896 -2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.799 0.209 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.421 0.635 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.720 1.549 0.907 1.00 0.00 H new ATOM 210 N ALA A 15 -0.223 6.026 -1.452 1.00 0.00 N ATOM 211 CA ALA A 15 0.491 7.086 -2.156 1.00 0.00 C ATOM 212 C ALA A 15 1.324 7.919 -1.188 1.00 0.00 C ATOM 213 O ALA A 15 2.315 8.535 -1.579 1.00 0.00 O ATOM 214 CB ALA A 15 -0.487 7.970 -2.913 1.00 0.00 C ATOM 0 H ALA A 15 -1.237 6.138 -1.441 1.00 0.00 H new ATOM 0 HA ALA A 15 1.169 6.622 -2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.060 8.756 -3.433 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.035 7.368 -3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.189 8.420 -2.211 1.00 0.00 H new ATOM 220 N LEU A 16 0.911 7.926 0.072 1.00 0.00 N ATOM 221 CA LEU A 16 1.619 8.646 1.120 1.00 0.00 C ATOM 222 C LEU A 16 3.034 8.094 1.263 1.00 0.00 C ATOM 223 O LEU A 16 4.009 8.832 1.146 1.00 0.00 O ATOM 224 CB LEU A 16 0.845 8.500 2.440 1.00 0.00 C ATOM 225 CG LEU A 16 1.206 9.468 3.569 1.00 0.00 C ATOM 226 CD1 LEU A 16 0.111 9.451 4.622 1.00 0.00 C ATOM 227 CD2 LEU A 16 2.534 9.094 4.205 1.00 0.00 C ATOM 0 H LEU A 16 0.078 7.434 0.395 1.00 0.00 H new ATOM 0 HA LEU A 16 1.688 9.703 0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.217 8.613 2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.989 7.484 2.806 1.00 0.00 H new ATOM 0 HG LEU A 16 1.299 10.469 3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.369 10.141 5.426 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.833 9.756 4.170 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.011 8.444 5.026 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.766 9.798 5.004 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.469 8.087 4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.321 9.128 3.451 1.00 0.00 H new ATOM 239 N SER A 17 3.138 6.788 1.479 1.00 0.00 N ATOM 240 CA SER A 17 4.437 6.136 1.598 1.00 0.00 C ATOM 241 C SER A 17 5.198 6.202 0.274 1.00 0.00 C ATOM 242 O SER A 17 6.427 6.283 0.250 1.00 0.00 O ATOM 243 CB SER A 17 4.253 4.685 2.037 1.00 0.00 C ATOM 244 OG SER A 17 3.532 4.622 3.259 1.00 0.00 O ATOM 0 H SER A 17 2.340 6.160 1.575 1.00 0.00 H new ATOM 0 HA SER A 17 5.023 6.661 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.720 4.130 1.265 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.226 4.209 2.157 1.00 0.00 H new ATOM 0 HG SER A 17 3.421 3.685 3.526 1.00 0.00 H new ATOM 250 N ARG A 18 4.449 6.199 -0.821 1.00 0.00 N ATOM 251 CA ARG A 18 5.033 6.263 -2.155 1.00 0.00 C ATOM 252 C ARG A 18 5.761 7.584 -2.369 1.00 0.00 C ATOM 253 O ARG A 18 6.919 7.592 -2.782 1.00 0.00 O ATOM 254 CB ARG A 18 3.958 6.065 -3.231 1.00 0.00 C ATOM 255 CG ARG A 18 3.426 4.641 -3.297 1.00 0.00 C ATOM 256 CD ARG A 18 2.180 4.539 -4.165 1.00 0.00 C ATOM 257 NE ARG A 18 2.438 4.880 -5.563 1.00 0.00 N ATOM 258 CZ ARG A 18 1.553 4.721 -6.550 1.00 0.00 C ATOM 259 NH1 ARG A 18 0.344 4.228 -6.293 1.00 0.00 N ATOM 260 NH2 ARG A 18 1.878 5.063 -7.788 1.00 0.00 N ATOM 0 H ARG A 18 3.430 6.153 -0.811 1.00 0.00 H new ATOM 0 HA ARG A 18 5.759 5.455 -2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.130 6.746 -3.036 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.372 6.336 -4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.199 3.983 -3.693 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.196 4.292 -2.290 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.785 3.524 -4.109 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.411 5.202 -3.769 1.00 0.00 H new ATOM 0 HE ARG A 18 3.353 5.264 -5.800 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.091 3.970 -5.339 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.329 4.108 -7.050 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.802 5.447 -7.985 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.204 4.943 -8.544 1.00 0.00 H new ATOM 274 N GLN A 19 5.102 8.692 -2.048 1.00 0.00 N ATOM 275 CA GLN A 19 5.695 10.016 -2.239 1.00 0.00 C ATOM 276 C GLN A 19 6.772 10.293 -1.191 1.00 0.00 C ATOM 277 O GLN A 19 7.466 11.308 -1.248 1.00 0.00 O ATOM 278 CB GLN A 19 4.620 11.102 -2.187 1.00 0.00 C ATOM 279 CG GLN A 19 3.929 11.222 -0.841 1.00 0.00 C ATOM 280 CD GLN A 19 2.844 12.275 -0.839 1.00 0.00 C ATOM 281 OE1 GLN A 19 3.098 13.444 -0.551 1.00 0.00 O ATOM 282 NE2 GLN A 19 1.627 11.870 -1.164 1.00 0.00 N ATOM 0 H GLN A 19 4.161 8.703 -1.656 1.00 0.00 H new ATOM 0 HA GLN A 19 6.162 10.031 -3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.074 12.061 -2.438 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.871 10.895 -2.951 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.496 10.259 -0.571 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.668 11.465 -0.077 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.460 10.891 -1.396 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.856 12.537 -1.183 1.00 0.00 H new ATOM 291 N GLU A 20 6.893 9.391 -0.226 1.00 0.00 N ATOM 292 CA GLU A 20 7.950 9.461 0.774 1.00 0.00 C ATOM 293 C GLU A 20 9.198 8.742 0.275 1.00 0.00 C ATOM 294 O GLU A 20 10.304 8.997 0.751 1.00 0.00 O ATOM 295 CB GLU A 20 7.485 8.814 2.075 1.00 0.00 C ATOM 296 CG GLU A 20 6.434 9.607 2.823 1.00 0.00 C ATOM 297 CD GLU A 20 6.062 8.953 4.133 1.00 0.00 C ATOM 298 OE1 GLU A 20 5.730 7.751 4.127 1.00 0.00 O ATOM 299 OE2 GLU A 20 6.134 9.622 5.184 1.00 0.00 O ATOM 0 H GLU A 20 6.265 8.595 -0.115 1.00 0.00 H new ATOM 0 HA GLU A 20 8.185 10.510 0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.087 7.824 1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.348 8.672 2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.806 10.614 3.013 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.544 9.707 2.202 1.00 0.00 H new ATOM 306 N ILE A 21 9.005 7.868 -0.709 1.00 0.00 N ATOM 307 CA ILE A 21 10.056 6.983 -1.196 1.00 0.00 C ATOM 308 C ILE A 21 10.632 6.173 -0.031 1.00 0.00 C ATOM 309 O ILE A 21 11.676 6.502 0.541 1.00 0.00 O ATOM 310 CB ILE A 21 11.194 7.726 -1.961 1.00 0.00 C ATOM 311 CG1 ILE A 21 10.680 8.330 -3.278 1.00 0.00 C ATOM 312 CG2 ILE A 21 12.342 6.769 -2.277 1.00 0.00 C ATOM 313 CD1 ILE A 21 9.669 9.443 -3.121 1.00 0.00 C ATOM 0 H ILE A 21 8.113 7.754 -1.191 1.00 0.00 H new ATOM 0 HA ILE A 21 9.593 6.316 -1.923 1.00 0.00 H new ATOM 0 HB ILE A 21 11.547 8.528 -1.313 1.00 0.00 H new ATOM 0 HG12 ILE A 21 11.532 8.710 -3.842 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.232 7.535 -3.874 1.00 0.00 H new ATOM 0 HG21 ILE A 21 13.126 7.305 -2.811 1.00 0.00 H new ATOM 0 HG22 ILE A 21 12.746 6.366 -1.348 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.974 5.952 -2.898 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.368 9.803 -4.105 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.795 9.068 -2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.114 10.262 -2.556 1.00 0.00 H new ATOM 325 N ASP A 22 9.906 5.134 0.337 1.00 0.00 N ATOM 326 CA ASP A 22 10.326 4.224 1.387 1.00 0.00 C ATOM 327 C ASP A 22 11.326 3.214 0.835 1.00 0.00 C ATOM 328 O ASP A 22 10.986 2.081 0.495 1.00 0.00 O ATOM 329 CB ASP A 22 9.101 3.524 1.995 1.00 0.00 C ATOM 330 CG ASP A 22 8.186 2.889 0.956 1.00 0.00 C ATOM 331 OD1 ASP A 22 7.819 3.578 -0.031 1.00 0.00 O ATOM 332 OD2 ASP A 22 7.829 1.710 1.122 1.00 0.00 O ATOM 0 H ASP A 22 9.008 4.897 -0.084 1.00 0.00 H new ATOM 0 HA ASP A 22 10.820 4.788 2.178 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.439 2.754 2.688 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.530 4.248 2.576 1.00 0.00 H new ATOM 337 N MET A 23 12.573 3.644 0.727 1.00 0.00 N ATOM 338 CA MET A 23 13.610 2.821 0.129 1.00 0.00 C ATOM 339 C MET A 23 14.865 2.791 0.992 1.00 0.00 C ATOM 340 O MET A 23 15.411 3.839 1.350 1.00 0.00 O ATOM 341 CB MET A 23 13.952 3.341 -1.269 1.00 0.00 C ATOM 342 CG MET A 23 15.041 2.542 -1.970 1.00 0.00 C ATOM 343 SD MET A 23 14.649 0.785 -2.078 1.00 0.00 S ATOM 344 CE MET A 23 16.121 0.172 -2.894 1.00 0.00 C ATOM 0 H MET A 23 12.891 4.559 1.046 1.00 0.00 H new ATOM 0 HA MET A 23 13.227 1.803 0.055 1.00 0.00 H new ATOM 0 HB2 MET A 23 13.051 3.327 -1.883 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.269 4.381 -1.193 1.00 0.00 H new ATOM 0 HG2 MET A 23 15.190 2.940 -2.974 1.00 0.00 H new ATOM 0 HG3 MET A 23 15.982 2.669 -1.434 1.00 0.00 H new ATOM 0 HE1 MET A 23 16.037 -0.905 -3.036 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.229 0.658 -3.864 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.995 0.390 -2.280 1.00 0.00 H new ATOM 354 N GLU A 24 15.299 1.580 1.328 1.00 0.00 N ATOM 355 CA GLU A 24 16.559 1.359 2.030 1.00 0.00 C ATOM 356 C GLU A 24 16.836 -0.140 2.108 1.00 0.00 C ATOM 357 O GLU A 24 17.556 -0.686 1.272 1.00 0.00 O ATOM 358 CB GLU A 24 16.539 1.975 3.433 1.00 0.00 C ATOM 359 CG GLU A 24 17.866 1.873 4.168 1.00 0.00 C ATOM 360 CD GLU A 24 18.969 2.659 3.492 1.00 0.00 C ATOM 361 OE1 GLU A 24 19.070 3.876 3.743 1.00 0.00 O ATOM 362 OE2 GLU A 24 19.739 2.068 2.709 1.00 0.00 O ATOM 0 H GLU A 24 14.786 0.723 1.121 1.00 0.00 H new ATOM 0 HA GLU A 24 17.356 1.851 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.258 3.025 3.354 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.768 1.482 4.025 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.740 2.235 5.189 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.160 0.826 4.235 1.00 0.00 H new ATOM 369 N ASP A 25 16.229 -0.808 3.085 1.00 0.00 N ATOM 370 CA ASP A 25 16.391 -2.250 3.243 1.00 0.00 C ATOM 371 C ASP A 25 15.075 -2.913 3.629 1.00 0.00 C ATOM 372 O ASP A 25 14.404 -3.520 2.796 1.00 0.00 O ATOM 373 CB ASP A 25 17.451 -2.581 4.300 1.00 0.00 C ATOM 374 CG ASP A 25 18.867 -2.320 3.829 1.00 0.00 C ATOM 375 OD1 ASP A 25 19.346 -3.045 2.930 1.00 0.00 O ATOM 376 OD2 ASP A 25 19.519 -1.405 4.376 1.00 0.00 O ATOM 0 H ASP A 25 15.621 -0.374 3.779 1.00 0.00 H new ATOM 0 HA ASP A 25 16.718 -2.639 2.279 1.00 0.00 H new ATOM 0 HB2 ASP A 25 17.258 -1.990 5.195 1.00 0.00 H new ATOM 0 HB3 ASP A 25 17.357 -3.629 4.583 1.00 0.00 H new ATOM 381 N GLU A 26 14.695 -2.770 4.890 1.00 0.00 N ATOM 382 CA GLU A 26 13.520 -3.454 5.414 1.00 0.00 C ATOM 383 C GLU A 26 12.237 -2.737 5.015 1.00 0.00 C ATOM 384 O GLU A 26 11.202 -3.373 4.822 1.00 0.00 O ATOM 385 CB GLU A 26 13.608 -3.585 6.935 1.00 0.00 C ATOM 386 CG GLU A 26 14.774 -4.439 7.401 1.00 0.00 C ATOM 387 CD GLU A 26 14.749 -5.835 6.813 1.00 0.00 C ATOM 388 OE1 GLU A 26 14.036 -6.704 7.356 1.00 0.00 O ATOM 389 OE2 GLU A 26 15.452 -6.076 5.813 1.00 0.00 O ATOM 0 H GLU A 26 15.183 -2.187 5.570 1.00 0.00 H new ATOM 0 HA GLU A 26 13.495 -4.453 4.978 1.00 0.00 H new ATOM 0 HB2 GLU A 26 13.698 -2.591 7.373 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.679 -4.016 7.309 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.709 -3.951 7.127 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.757 -4.507 8.489 1.00 0.00 H new ATOM 396 N GLU A 27 12.312 -1.419 4.876 1.00 0.00 N ATOM 397 CA GLU A 27 11.166 -0.632 4.437 1.00 0.00 C ATOM 398 C GLU A 27 10.820 -0.964 2.989 1.00 0.00 C ATOM 399 O GLU A 27 9.680 -0.809 2.562 1.00 0.00 O ATOM 400 CB GLU A 27 11.394 0.879 4.613 1.00 0.00 C ATOM 401 CG GLU A 27 12.748 1.385 4.142 1.00 0.00 C ATOM 402 CD GLU A 27 13.849 1.101 5.139 1.00 0.00 C ATOM 403 OE1 GLU A 27 14.015 1.893 6.086 1.00 0.00 O ATOM 404 OE2 GLU A 27 14.545 0.083 4.985 1.00 0.00 O ATOM 0 H GLU A 27 13.153 -0.873 5.061 1.00 0.00 H new ATOM 0 HA GLU A 27 10.323 -0.900 5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.615 1.414 4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.277 1.128 5.668 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.996 0.918 3.189 1.00 0.00 H new ATOM 0 HG3 GLU A 27 12.690 2.459 3.965 1.00 0.00 H new ATOM 411 N ALA A 28 11.808 -1.445 2.243 1.00 0.00 N ATOM 412 CA ALA A 28 11.581 -1.879 0.872 1.00 0.00 C ATOM 413 C ALA A 28 10.605 -3.055 0.836 1.00 0.00 C ATOM 414 O ALA A 28 9.980 -3.332 -0.187 1.00 0.00 O ATOM 415 CB ALA A 28 12.897 -2.257 0.211 1.00 0.00 C ATOM 0 H ALA A 28 12.771 -1.544 2.564 1.00 0.00 H new ATOM 0 HA ALA A 28 11.141 -1.051 0.316 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.710 -2.579 -0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.562 -1.393 0.204 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.364 -3.070 0.768 1.00 0.00 H new ATOM 421 N ASP A 29 10.474 -3.754 1.960 1.00 0.00 N ATOM 422 CA ASP A 29 9.497 -4.831 2.069 1.00 0.00 C ATOM 423 C ASP A 29 8.101 -4.255 2.282 1.00 0.00 C ATOM 424 O ASP A 29 7.105 -4.820 1.825 1.00 0.00 O ATOM 425 CB ASP A 29 9.854 -5.792 3.203 1.00 0.00 C ATOM 426 CG ASP A 29 8.836 -6.905 3.344 1.00 0.00 C ATOM 427 OD1 ASP A 29 8.708 -7.724 2.410 1.00 0.00 O ATOM 428 OD2 ASP A 29 8.143 -6.956 4.378 1.00 0.00 O ATOM 0 H ASP A 29 11.028 -3.595 2.802 1.00 0.00 H new ATOM 0 HA ASP A 29 9.511 -5.395 1.136 1.00 0.00 H new ATOM 0 HB2 ASP A 29 10.838 -6.222 3.018 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.919 -5.239 4.140 1.00 0.00 H new ATOM 433 N LEU A 30 8.035 -3.114 2.960 1.00 0.00 N ATOM 434 CA LEU A 30 6.777 -2.397 3.114 1.00 0.00 C ATOM 435 C LEU A 30 6.330 -1.887 1.754 1.00 0.00 C ATOM 436 O LEU A 30 5.158 -1.982 1.400 1.00 0.00 O ATOM 437 CB LEU A 30 6.906 -1.223 4.098 1.00 0.00 C ATOM 438 CG LEU A 30 6.973 -1.594 5.583 1.00 0.00 C ATOM 439 CD1 LEU A 30 8.278 -2.295 5.922 1.00 0.00 C ATOM 440 CD2 LEU A 30 6.802 -0.352 6.442 1.00 0.00 C ATOM 0 H LEU A 30 8.835 -2.668 3.409 1.00 0.00 H new ATOM 0 HA LEU A 30 6.036 -3.085 3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.804 -0.659 3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.058 -0.555 3.949 1.00 0.00 H new ATOM 0 HG LEU A 30 6.159 -2.287 5.793 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.292 -2.544 6.983 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.364 -3.209 5.334 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.115 -1.636 5.693 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.851 -0.628 7.495 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.597 0.359 6.216 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.835 0.105 6.232 1.00 0.00 H new ATOM 452 N ARG A 31 7.286 -1.362 0.996 1.00 0.00 N ATOM 453 CA ARG A 31 7.053 -0.936 -0.383 1.00 0.00 C ATOM 454 C ARG A 31 6.448 -2.077 -1.194 1.00 0.00 C ATOM 455 O ARG A 31 5.479 -1.893 -1.935 1.00 0.00 O ATOM 456 CB ARG A 31 8.375 -0.498 -1.016 1.00 0.00 C ATOM 457 CG ARG A 31 8.221 0.165 -2.370 1.00 0.00 C ATOM 458 CD ARG A 31 7.479 1.483 -2.259 1.00 0.00 C ATOM 459 NE ARG A 31 7.407 2.182 -3.539 1.00 0.00 N ATOM 460 CZ ARG A 31 7.415 3.509 -3.660 1.00 0.00 C ATOM 461 NH1 ARG A 31 7.495 4.282 -2.580 1.00 0.00 N ATOM 462 NH2 ARG A 31 7.339 4.063 -4.862 1.00 0.00 N ATOM 0 H ARG A 31 8.243 -1.219 1.317 1.00 0.00 H new ATOM 0 HA ARG A 31 6.356 -0.098 -0.380 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.878 0.193 -0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.022 -1.369 -1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.205 0.335 -2.808 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.683 -0.502 -3.044 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.470 1.301 -1.889 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.977 2.119 -1.527 1.00 0.00 H new ATOM 0 HE ARG A 31 7.347 1.622 -4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.551 3.859 -1.653 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.501 5.297 -2.679 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.275 3.474 -5.692 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.345 5.079 -4.957 1.00 0.00 H new ATOM 476 N ARG A 32 7.033 -3.258 -1.033 1.00 0.00 N ATOM 477 CA ARG A 32 6.540 -4.477 -1.665 1.00 0.00 C ATOM 478 C ARG A 32 5.074 -4.714 -1.303 1.00 0.00 C ATOM 479 O ARG A 32 4.266 -5.102 -2.149 1.00 0.00 O ATOM 480 CB ARG A 32 7.402 -5.656 -1.206 1.00 0.00 C ATOM 481 CG ARG A 32 7.084 -6.982 -1.873 1.00 0.00 C ATOM 482 CD ARG A 32 7.975 -8.078 -1.316 1.00 0.00 C ATOM 483 NE ARG A 32 7.825 -9.346 -2.017 1.00 0.00 N ATOM 484 CZ ARG A 32 8.738 -10.314 -1.986 1.00 0.00 C ATOM 485 NH1 ARG A 32 9.848 -10.161 -1.271 1.00 0.00 N ATOM 486 NH2 ARG A 32 8.540 -11.438 -2.664 1.00 0.00 N ATOM 0 H ARG A 32 7.865 -3.398 -0.459 1.00 0.00 H new ATOM 0 HA ARG A 32 6.605 -4.377 -2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.449 -5.415 -1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.288 -5.772 -0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.037 -7.237 -1.710 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.228 -6.899 -2.950 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.015 -7.758 -1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.746 -8.224 -0.260 1.00 0.00 H new ATOM 0 HE ARG A 32 6.976 -9.500 -2.560 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.001 -9.301 -0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.547 -10.904 -1.248 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.687 -11.561 -3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.241 -12.179 -2.639 1.00 0.00 H new ATOM 500 N ALA A 33 4.739 -4.446 -0.047 1.00 0.00 N ATOM 501 CA ALA A 33 3.378 -4.617 0.444 1.00 0.00 C ATOM 502 C ALA A 33 2.438 -3.577 -0.166 1.00 0.00 C ATOM 503 O ALA A 33 1.275 -3.868 -0.432 1.00 0.00 O ATOM 504 CB ALA A 33 3.350 -4.539 1.963 1.00 0.00 C ATOM 0 H ALA A 33 5.397 -4.107 0.655 1.00 0.00 H new ATOM 0 HA ALA A 33 3.028 -5.603 0.139 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.327 -4.668 2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.979 -5.326 2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.724 -3.567 2.284 1.00 0.00 H new ATOM 510 N ILE A 34 2.950 -2.369 -0.402 1.00 0.00 N ATOM 511 CA ILE A 34 2.168 -1.313 -1.046 1.00 0.00 C ATOM 512 C ILE A 34 1.846 -1.722 -2.481 1.00 0.00 C ATOM 513 O ILE A 34 0.737 -1.506 -2.972 1.00 0.00 O ATOM 514 CB ILE A 34 2.912 0.056 -1.019 1.00 0.00 C ATOM 515 CG1 ILE A 34 2.553 0.847 0.245 1.00 0.00 C ATOM 516 CG2 ILE A 34 2.601 0.891 -2.256 1.00 0.00 C ATOM 517 CD1 ILE A 34 3.065 0.236 1.530 1.00 0.00 C ATOM 0 H ILE A 34 3.902 -2.097 -0.157 1.00 0.00 H new ATOM 0 HA ILE A 34 1.241 -1.184 -0.487 1.00 0.00 H new ATOM 0 HB ILE A 34 3.980 -0.160 -1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.952 1.857 0.153 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.469 0.937 0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.138 1.838 -2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.913 0.349 -3.149 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.529 1.084 -2.305 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.767 0.859 2.373 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.646 -0.763 1.650 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.152 0.171 1.494 1.00 0.00 H new ATOM 529 N GLN A 35 2.825 -2.340 -3.127 1.00 0.00 N ATOM 530 CA GLN A 35 2.655 -2.855 -4.482 1.00 0.00 C ATOM 531 C GLN A 35 1.570 -3.929 -4.512 1.00 0.00 C ATOM 532 O GLN A 35 0.786 -4.015 -5.457 1.00 0.00 O ATOM 533 CB GLN A 35 3.975 -3.439 -4.991 1.00 0.00 C ATOM 534 CG GLN A 35 3.900 -3.983 -6.410 1.00 0.00 C ATOM 535 CD GLN A 35 5.139 -4.760 -6.811 1.00 0.00 C ATOM 536 OE1 GLN A 35 5.517 -4.787 -7.982 1.00 0.00 O ATOM 537 NE2 GLN A 35 5.772 -5.412 -5.845 1.00 0.00 N ATOM 0 H GLN A 35 3.752 -2.498 -2.733 1.00 0.00 H new ATOM 0 HA GLN A 35 2.353 -2.032 -5.130 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.743 -2.667 -4.948 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.289 -4.239 -4.321 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.027 -4.629 -6.500 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.756 -3.155 -7.104 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.427 -5.364 -4.886 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.604 -5.961 -6.061 1.00 0.00 H new ATOM 546 N LEU A 36 1.535 -4.746 -3.468 1.00 0.00 N ATOM 547 CA LEU A 36 0.555 -5.813 -3.354 1.00 0.00 C ATOM 548 C LEU A 36 -0.818 -5.235 -3.007 1.00 0.00 C ATOM 549 O LEU A 36 -1.817 -5.562 -3.645 1.00 0.00 O ATOM 550 CB LEU A 36 1.048 -6.832 -2.304 1.00 0.00 C ATOM 551 CG LEU A 36 0.092 -7.971 -1.915 1.00 0.00 C ATOM 552 CD1 LEU A 36 -0.940 -7.480 -0.915 1.00 0.00 C ATOM 553 CD2 LEU A 36 -0.582 -8.566 -3.145 1.00 0.00 C ATOM 0 H LEU A 36 2.182 -4.687 -2.682 1.00 0.00 H new ATOM 0 HA LEU A 36 0.445 -6.332 -4.306 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.970 -7.279 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.304 -6.283 -1.397 1.00 0.00 H new ATOM 0 HG LEU A 36 0.678 -8.760 -1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.609 -8.299 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.435 -7.120 -0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.518 -6.668 -1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.252 -9.369 -2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.153 -7.792 -3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.177 -8.963 -3.819 1.00 0.00 H new ATOM 565 N SER A 37 -0.851 -4.364 -2.007 1.00 0.00 N ATOM 566 CA SER A 37 -2.088 -3.730 -1.554 1.00 0.00 C ATOM 567 C SER A 37 -2.705 -2.848 -2.645 1.00 0.00 C ATOM 568 O SER A 37 -3.834 -2.374 -2.503 1.00 0.00 O ATOM 569 CB SER A 37 -1.816 -2.898 -0.292 1.00 0.00 C ATOM 570 OG SER A 37 -3.004 -2.304 0.208 1.00 0.00 O ATOM 0 H SER A 37 -0.023 -4.075 -1.486 1.00 0.00 H new ATOM 0 HA SER A 37 -2.804 -4.519 -1.323 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.375 -3.534 0.476 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.087 -2.120 -0.518 1.00 0.00 H new ATOM 0 HG SER A 37 -3.670 -2.251 -0.509 1.00 0.00 H new ATOM 576 N MET A 38 -1.961 -2.618 -3.721 1.00 0.00 N ATOM 577 CA MET A 38 -2.454 -1.837 -4.839 1.00 0.00 C ATOM 578 C MET A 38 -3.560 -2.591 -5.577 1.00 0.00 C ATOM 579 O MET A 38 -4.477 -1.985 -6.133 1.00 0.00 O ATOM 580 CB MET A 38 -1.304 -1.504 -5.791 1.00 0.00 C ATOM 581 CG MET A 38 -1.747 -0.765 -7.037 1.00 0.00 C ATOM 582 SD MET A 38 -0.388 -0.413 -8.175 1.00 0.00 S ATOM 583 CE MET A 38 -1.250 0.526 -9.435 1.00 0.00 C ATOM 0 H MET A 38 -1.009 -2.966 -3.839 1.00 0.00 H new ATOM 0 HA MET A 38 -2.875 -0.907 -4.457 1.00 0.00 H new ATOM 0 HB2 MET A 38 -0.568 -0.899 -5.262 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.806 -2.428 -6.084 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.502 -1.357 -7.554 1.00 0.00 H new ATOM 0 HG3 MET A 38 -2.222 0.172 -6.747 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.547 0.820 -10.214 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.039 -0.088 -9.870 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.689 1.418 -8.988 1.00 0.00 H new ATOM 593 N GLN A 39 -3.475 -3.914 -5.570 1.00 0.00 N ATOM 594 CA GLN A 39 -4.473 -4.739 -6.238 1.00 0.00 C ATOM 595 C GLN A 39 -5.416 -5.360 -5.212 1.00 0.00 C ATOM 596 O GLN A 39 -5.067 -5.507 -4.040 1.00 0.00 O ATOM 597 CB GLN A 39 -3.802 -5.839 -7.072 1.00 0.00 C ATOM 598 CG GLN A 39 -3.118 -6.916 -6.243 1.00 0.00 C ATOM 599 CD GLN A 39 -2.515 -8.013 -7.096 1.00 0.00 C ATOM 600 OE1 GLN A 39 -2.996 -8.301 -8.192 1.00 0.00 O ATOM 601 NE2 GLN A 39 -1.462 -8.638 -6.595 1.00 0.00 N ATOM 0 H GLN A 39 -2.729 -4.437 -5.112 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.049 -4.102 -6.909 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.553 -6.307 -7.708 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.066 -5.381 -7.733 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.335 -6.460 -5.637 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.841 -7.353 -5.554 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.095 -8.368 -5.682 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.017 -9.390 -7.121 1.00 0.00 H new