USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 334 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 179:sc= -0.345 (180deg=-0.353) USER MOD Single : A 6 GLN : amide:sc= -4.58! C(o=-4.6!,f=-11!) USER MOD Single : A 16 THR OG1 : rot 80:sc= -6.28! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.775 X(o=-0.77,f=-0.41) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.252 14.983 -0.271 1.00 0.00 N ATOM 2 CA MET A 1 -3.149 15.233 0.894 1.00 0.00 C ATOM 3 C MET A 1 -3.827 13.931 1.329 1.00 0.00 C ATOM 4 O MET A 1 -3.510 12.863 0.845 1.00 0.00 O ATOM 5 CB MET A 1 -4.188 16.233 0.386 1.00 0.00 C ATOM 6 CG MET A 1 -3.520 17.590 0.153 1.00 0.00 C ATOM 7 SD MET A 1 -4.715 18.913 0.470 1.00 0.00 S ATOM 8 CE MET A 1 -3.562 20.080 1.235 1.00 0.00 C ATOM 0 H1 MET A 1 -1.811 15.877 -0.568 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.512 14.305 0.000 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.807 14.593 -1.059 1.00 0.00 H new ATOM 0 HA MET A 1 -2.605 15.613 1.759 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.634 15.871 -0.541 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.996 16.333 1.110 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.657 17.700 0.809 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.152 17.655 -0.871 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.096 20.988 1.515 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.123 19.628 2.124 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.772 20.328 0.526 1.00 0.00 H new ATOM 20 N ALA A 2 -4.756 14.011 2.242 1.00 0.00 N ATOM 21 CA ALA A 2 -5.453 12.778 2.707 1.00 0.00 C ATOM 22 C ALA A 2 -5.792 11.880 1.515 1.00 0.00 C ATOM 23 O ALA A 2 -5.835 10.671 1.629 1.00 0.00 O ATOM 24 CB ALA A 2 -6.730 13.276 3.385 1.00 0.00 C ATOM 0 H ALA A 2 -5.063 14.877 2.686 1.00 0.00 H new ATOM 0 HA ALA A 2 -4.837 12.186 3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.301 12.425 3.756 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -6.469 13.928 4.218 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -7.332 13.830 2.665 1.00 0.00 H new ATOM 30 N GLU A 3 -6.037 12.461 0.372 1.00 0.00 N ATOM 31 CA GLU A 3 -6.373 11.640 -0.825 1.00 0.00 C ATOM 32 C GLU A 3 -5.222 10.684 -1.152 1.00 0.00 C ATOM 33 O GLU A 3 -5.424 9.621 -1.705 1.00 0.00 O ATOM 34 CB GLU A 3 -6.570 12.649 -1.956 1.00 0.00 C ATOM 35 CG GLU A 3 -6.712 11.905 -3.286 1.00 0.00 C ATOM 36 CD GLU A 3 -7.707 12.644 -4.181 1.00 0.00 C ATOM 37 OE1 GLU A 3 -7.307 13.616 -4.803 1.00 0.00 O ATOM 38 OE2 GLU A 3 -8.852 12.227 -4.232 1.00 0.00 O ATOM 0 H GLU A 3 -6.019 13.469 0.216 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.260 11.026 -0.668 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.458 13.253 -1.768 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.723 13.333 -1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.743 11.836 -3.781 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.054 10.885 -3.109 1.00 0.00 H new ATOM 45 N GLU A 4 -4.018 11.054 -0.814 1.00 0.00 N ATOM 46 CA GLU A 4 -2.858 10.168 -1.106 1.00 0.00 C ATOM 47 C GLU A 4 -3.021 8.834 -0.374 1.00 0.00 C ATOM 48 O GLU A 4 -2.905 7.775 -0.958 1.00 0.00 O ATOM 49 CB GLU A 4 -1.638 10.923 -0.579 1.00 0.00 C ATOM 50 CG GLU A 4 -1.238 12.011 -1.577 1.00 0.00 C ATOM 51 CD GLU A 4 -0.374 11.399 -2.681 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.452 10.559 -2.361 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.553 11.779 -3.826 1.00 0.00 O ATOM 0 H GLU A 4 -3.788 11.932 -0.348 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.767 9.941 -2.168 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.864 11.369 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.808 10.233 -0.426 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.128 12.468 -2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.689 12.802 -1.067 1.00 0.00 H new ATOM 60 N ARG A 5 -3.290 8.879 0.900 1.00 0.00 N ATOM 61 CA ARG A 5 -3.462 7.615 1.671 1.00 0.00 C ATOM 62 C ARG A 5 -4.429 6.681 0.944 1.00 0.00 C ATOM 63 O ARG A 5 -4.160 5.512 0.755 1.00 0.00 O ATOM 64 CB ARG A 5 -4.048 8.049 3.016 1.00 0.00 C ATOM 65 CG ARG A 5 -2.937 8.630 3.893 1.00 0.00 C ATOM 66 CD ARG A 5 -3.005 10.159 3.859 1.00 0.00 C ATOM 67 NE ARG A 5 -1.617 10.597 3.547 1.00 0.00 N ATOM 68 CZ ARG A 5 -1.334 11.870 3.484 1.00 0.00 C ATOM 69 NH1 ARG A 5 -1.615 12.652 4.490 1.00 0.00 N ATOM 70 NH2 ARG A 5 -0.770 12.361 2.415 1.00 0.00 N ATOM 0 H ARG A 5 -3.398 9.736 1.442 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.524 7.073 1.790 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.830 8.792 2.861 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.512 7.198 3.514 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.044 8.274 4.917 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.964 8.291 3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.708 10.506 3.102 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.341 10.561 4.815 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.888 9.903 3.383 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.056 12.269 5.326 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.394 13.646 4.440 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.550 11.750 1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.549 13.356 2.366 1.00 0.00 H new ATOM 84 N GLN A 6 -5.553 7.192 0.540 1.00 0.00 N ATOM 85 CA GLN A 6 -6.551 6.345 -0.170 1.00 0.00 C ATOM 86 C GLN A 6 -6.036 5.956 -1.557 1.00 0.00 C ATOM 87 O GLN A 6 -5.960 4.792 -1.900 1.00 0.00 O ATOM 88 CB GLN A 6 -7.810 7.209 -0.298 1.00 0.00 C ATOM 89 CG GLN A 6 -7.988 8.071 0.955 1.00 0.00 C ATOM 90 CD GLN A 6 -7.660 7.244 2.200 1.00 0.00 C ATOM 91 OE1 GLN A 6 -6.637 7.444 2.826 1.00 0.00 O ATOM 92 NE2 GLN A 6 -8.492 6.317 2.590 1.00 0.00 N ATOM 0 H GLN A 6 -5.828 8.166 0.671 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.746 5.419 0.371 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.735 7.846 -1.179 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.684 6.573 -0.438 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.336 8.943 0.904 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.012 8.441 1.011 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.350 6.149 2.065 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.284 5.761 3.419 1.00 0.00 H new ATOM 101 N ASP A 7 -5.690 6.922 -2.363 1.00 0.00 N ATOM 102 CA ASP A 7 -5.193 6.612 -3.730 1.00 0.00 C ATOM 103 C ASP A 7 -3.806 5.971 -3.666 1.00 0.00 C ATOM 104 O ASP A 7 -3.602 4.864 -4.125 1.00 0.00 O ATOM 105 CB ASP A 7 -5.131 7.961 -4.445 1.00 0.00 C ATOM 106 CG ASP A 7 -5.335 7.754 -5.947 1.00 0.00 C ATOM 107 OD1 ASP A 7 -5.027 6.674 -6.423 1.00 0.00 O ATOM 108 OD2 ASP A 7 -5.797 8.678 -6.595 1.00 0.00 O ATOM 0 H ASP A 7 -5.731 7.915 -2.132 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.839 5.904 -4.249 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.898 8.628 -4.052 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.168 8.438 -4.261 1.00 0.00 H new ATOM 113 N ALA A 8 -2.850 6.657 -3.106 1.00 0.00 N ATOM 114 CA ALA A 8 -1.478 6.080 -3.021 1.00 0.00 C ATOM 115 C ALA A 8 -1.547 4.640 -2.511 1.00 0.00 C ATOM 116 O ALA A 8 -1.053 3.725 -3.140 1.00 0.00 O ATOM 117 CB ALA A 8 -0.728 6.970 -2.029 1.00 0.00 C ATOM 0 H ALA A 8 -2.957 7.589 -2.705 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.980 6.051 -3.990 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.293 6.606 -1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.709 7.994 -2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.233 6.945 -1.063 1.00 0.00 H new ATOM 123 N LEU A 9 -2.169 4.430 -1.385 1.00 0.00 N ATOM 124 CA LEU A 9 -2.280 3.044 -0.851 1.00 0.00 C ATOM 125 C LEU A 9 -2.983 2.169 -1.885 1.00 0.00 C ATOM 126 O LEU A 9 -2.531 1.090 -2.204 1.00 0.00 O ATOM 127 CB LEU A 9 -3.128 3.184 0.415 1.00 0.00 C ATOM 128 CG LEU A 9 -3.013 1.920 1.266 1.00 0.00 C ATOM 129 CD1 LEU A 9 -3.333 2.259 2.721 1.00 0.00 C ATOM 130 CD2 LEU A 9 -4.004 0.869 0.768 1.00 0.00 C ATOM 0 H LEU A 9 -2.604 5.154 -0.813 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.315 2.584 -0.637 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.798 4.050 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.170 3.358 0.147 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.999 1.528 1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.252 1.359 3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.629 3.008 3.084 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.347 2.652 2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.918 -0.030 1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.018 1.262 0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.784 0.625 -0.271 1.00 0.00 H new ATOM 142 N ARG A 10 -4.079 2.623 -2.431 1.00 0.00 N ATOM 143 CA ARG A 10 -4.764 1.795 -3.451 1.00 0.00 C ATOM 144 C ARG A 10 -3.767 1.439 -4.544 1.00 0.00 C ATOM 145 O ARG A 10 -3.677 0.301 -4.960 1.00 0.00 O ATOM 146 CB ARG A 10 -5.896 2.662 -3.974 1.00 0.00 C ATOM 147 CG ARG A 10 -7.062 2.562 -2.997 1.00 0.00 C ATOM 148 CD ARG A 10 -7.604 1.127 -2.999 1.00 0.00 C ATOM 149 NE ARG A 10 -8.365 1.007 -4.274 1.00 0.00 N ATOM 150 CZ ARG A 10 -9.180 0.004 -4.454 1.00 0.00 C ATOM 151 NH1 ARG A 10 -9.134 -1.026 -3.656 1.00 0.00 N ATOM 152 NH2 ARG A 10 -10.041 0.033 -5.435 1.00 0.00 N ATOM 0 H ARG A 10 -4.520 3.517 -2.216 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.154 0.856 -3.059 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.569 3.697 -4.071 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.202 2.330 -4.966 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.736 2.838 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.849 3.261 -3.280 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.794 0.399 -2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.246 0.946 -2.137 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.249 1.708 -5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.461 -1.048 -2.890 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.771 -1.810 -3.797 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.076 0.839 -6.059 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.679 -0.750 -5.577 1.00 0.00 H new ATOM 166 N GLU A 11 -2.974 2.382 -4.979 1.00 0.00 N ATOM 167 CA GLU A 11 -1.950 2.040 -5.997 1.00 0.00 C ATOM 168 C GLU A 11 -1.249 0.793 -5.485 1.00 0.00 C ATOM 169 O GLU A 11 -0.963 -0.144 -6.207 1.00 0.00 O ATOM 170 CB GLU A 11 -0.992 3.228 -6.016 1.00 0.00 C ATOM 171 CG GLU A 11 -0.150 3.189 -7.293 1.00 0.00 C ATOM 172 CD GLU A 11 1.296 3.562 -6.962 1.00 0.00 C ATOM 173 OE1 GLU A 11 1.594 4.745 -6.945 1.00 0.00 O ATOM 174 OE2 GLU A 11 2.083 2.658 -6.733 1.00 0.00 O ATOM 0 H GLU A 11 -2.992 3.356 -4.678 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.344 1.854 -6.996 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.553 4.161 -5.967 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.344 3.199 -5.140 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.188 2.194 -7.736 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.556 3.882 -8.030 1.00 0.00 H new ATOM 181 N PHE A 12 -1.021 0.773 -4.205 1.00 0.00 N ATOM 182 CA PHE A 12 -0.394 -0.401 -3.577 1.00 0.00 C ATOM 183 C PHE A 12 -1.365 -1.564 -3.682 1.00 0.00 C ATOM 184 O PHE A 12 -1.056 -2.598 -4.234 1.00 0.00 O ATOM 185 CB PHE A 12 -0.177 0.004 -2.134 1.00 0.00 C ATOM 186 CG PHE A 12 0.684 -1.017 -1.452 1.00 0.00 C ATOM 187 CD1 PHE A 12 1.727 -1.628 -2.151 1.00 0.00 C ATOM 188 CD2 PHE A 12 0.433 -1.356 -0.122 1.00 0.00 C ATOM 189 CE1 PHE A 12 2.522 -2.585 -1.519 1.00 0.00 C ATOM 190 CE2 PHE A 12 1.224 -2.314 0.510 1.00 0.00 C ATOM 191 CZ PHE A 12 2.270 -2.930 -0.189 1.00 0.00 C ATOM 0 H PHE A 12 -1.248 1.534 -3.565 1.00 0.00 H new ATOM 0 HA PHE A 12 0.544 -0.705 -4.042 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.297 0.984 -2.088 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.135 0.089 -1.621 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.918 -1.360 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.372 -0.878 0.416 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.330 -3.058 -2.057 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.030 -2.581 1.538 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.882 -3.673 0.301 1.00 0.00 H new ATOM 201 N VAL A 13 -2.562 -1.389 -3.196 1.00 0.00 N ATOM 202 CA VAL A 13 -3.549 -2.484 -3.329 1.00 0.00 C ATOM 203 C VAL A 13 -3.510 -2.945 -4.781 1.00 0.00 C ATOM 204 O VAL A 13 -3.799 -4.074 -5.105 1.00 0.00 O ATOM 205 CB VAL A 13 -4.896 -1.876 -2.963 1.00 0.00 C ATOM 206 CG1 VAL A 13 -5.997 -2.913 -3.190 1.00 0.00 C ATOM 207 CG2 VAL A 13 -4.859 -1.492 -1.487 1.00 0.00 C ATOM 0 H VAL A 13 -2.891 -0.549 -2.721 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.351 -3.344 -2.689 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.097 -0.999 -3.578 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.963 -2.481 -2.929 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.005 -3.212 -4.238 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.809 -3.786 -2.565 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.815 -1.053 -1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.673 -2.381 -0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.063 -0.767 -1.320 1.00 0.00 H new ATOM 217 N ALA A 14 -3.100 -2.072 -5.655 1.00 0.00 N ATOM 218 CA ALA A 14 -2.983 -2.458 -7.074 1.00 0.00 C ATOM 219 C ALA A 14 -1.843 -3.462 -7.200 1.00 0.00 C ATOM 220 O ALA A 14 -1.916 -4.414 -7.950 1.00 0.00 O ATOM 221 CB ALA A 14 -2.649 -1.169 -7.819 1.00 0.00 C ATOM 0 H ALA A 14 -2.842 -1.108 -5.442 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.889 -2.915 -7.473 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.547 -1.380 -8.883 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.449 -0.444 -7.668 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.713 -0.761 -7.439 1.00 0.00 H new ATOM 227 N VAL A 15 -0.785 -3.254 -6.456 1.00 0.00 N ATOM 228 CA VAL A 15 0.357 -4.203 -6.530 1.00 0.00 C ATOM 229 C VAL A 15 0.180 -5.349 -5.533 1.00 0.00 C ATOM 230 O VAL A 15 0.302 -6.509 -5.870 1.00 0.00 O ATOM 231 CB VAL A 15 1.599 -3.386 -6.188 1.00 0.00 C ATOM 232 CG1 VAL A 15 1.592 -2.976 -4.716 1.00 0.00 C ATOM 233 CG2 VAL A 15 2.828 -4.242 -6.452 1.00 0.00 C ATOM 0 H VAL A 15 -0.667 -2.475 -5.808 1.00 0.00 H new ATOM 0 HA VAL A 15 0.431 -4.656 -7.519 1.00 0.00 H new ATOM 0 HB VAL A 15 1.611 -2.485 -6.802 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.487 -2.395 -4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.708 -2.373 -4.511 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.576 -3.868 -4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.726 -3.673 -6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.789 -5.136 -5.830 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.851 -4.531 -7.503 1.00 0.00 H new ATOM 243 N THR A 16 -0.112 -5.025 -4.313 1.00 0.00 N ATOM 244 CA THR A 16 -0.308 -6.076 -3.275 1.00 0.00 C ATOM 245 C THR A 16 -1.712 -6.598 -3.361 1.00 0.00 C ATOM 246 O THR A 16 -2.001 -7.743 -3.079 1.00 0.00 O ATOM 247 CB THR A 16 -0.131 -5.361 -1.944 1.00 0.00 C ATOM 248 OG1 THR A 16 -0.543 -6.208 -0.887 1.00 0.00 O ATOM 249 CG2 THR A 16 -0.935 -4.065 -1.908 1.00 0.00 C ATOM 0 H THR A 16 -0.226 -4.067 -3.981 1.00 0.00 H new ATOM 0 HA THR A 16 0.384 -6.909 -3.397 1.00 0.00 H new ATOM 0 HB THR A 16 0.924 -5.114 -1.826 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.168 -6.852 -0.687 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.791 -3.574 -0.946 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.597 -3.405 -2.707 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.993 -4.289 -2.046 1.00 0.00 H new ATOM 257 N GLY A 17 -2.594 -5.729 -3.695 1.00 0.00 N ATOM 258 CA GLY A 17 -4.010 -6.118 -3.742 1.00 0.00 C ATOM 259 C GLY A 17 -4.400 -6.384 -2.308 1.00 0.00 C ATOM 260 O GLY A 17 -5.399 -7.011 -2.017 1.00 0.00 O ATOM 0 H GLY A 17 -2.398 -4.758 -3.940 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.621 -5.326 -4.175 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.154 -7.005 -4.359 1.00 0.00 H new ATOM 264 N ALA A 18 -3.589 -5.905 -1.396 1.00 0.00 N ATOM 265 CA ALA A 18 -3.892 -6.131 0.037 1.00 0.00 C ATOM 266 C ALA A 18 -5.273 -5.575 0.367 1.00 0.00 C ATOM 267 O ALA A 18 -5.984 -5.096 -0.494 1.00 0.00 O ATOM 268 CB ALA A 18 -2.821 -5.359 0.798 1.00 0.00 C ATOM 0 H ALA A 18 -2.740 -5.373 -1.587 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.894 -7.190 0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.979 -5.478 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.837 -5.744 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.880 -4.302 0.538 1.00 0.00 H new ATOM 274 N GLU A 19 -5.650 -5.617 1.609 1.00 0.00 N ATOM 275 CA GLU A 19 -6.962 -5.078 1.997 1.00 0.00 C ATOM 276 C GLU A 19 -6.787 -3.616 2.383 1.00 0.00 C ATOM 277 O GLU A 19 -5.804 -3.253 2.998 1.00 0.00 O ATOM 278 CB GLU A 19 -7.388 -5.913 3.209 1.00 0.00 C ATOM 279 CG GLU A 19 -7.985 -5.010 4.282 1.00 0.00 C ATOM 280 CD GLU A 19 -8.271 -5.829 5.543 1.00 0.00 C ATOM 281 OE1 GLU A 19 -7.344 -6.049 6.305 1.00 0.00 O ATOM 282 OE2 GLU A 19 -9.412 -6.221 5.725 1.00 0.00 O ATOM 0 H GLU A 19 -5.097 -6.006 2.373 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.705 -5.128 1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.119 -6.663 2.905 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.529 -6.450 3.611 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.296 -4.198 4.513 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.905 -4.553 3.917 1.00 0.00 H new ATOM 289 N GLU A 20 -7.719 -2.775 2.044 1.00 0.00 N ATOM 290 CA GLU A 20 -7.576 -1.343 2.420 1.00 0.00 C ATOM 291 C GLU A 20 -6.806 -1.251 3.731 1.00 0.00 C ATOM 292 O GLU A 20 -5.875 -0.488 3.873 1.00 0.00 O ATOM 293 CB GLU A 20 -9.001 -0.827 2.620 1.00 0.00 C ATOM 294 CG GLU A 20 -9.953 -2.000 2.857 1.00 0.00 C ATOM 295 CD GLU A 20 -11.153 -1.529 3.680 1.00 0.00 C ATOM 296 OE1 GLU A 20 -11.517 -0.372 3.552 1.00 0.00 O ATOM 297 OE2 GLU A 20 -11.688 -2.334 4.424 1.00 0.00 O ATOM 0 H GLU A 20 -8.566 -3.012 1.528 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.042 -0.766 1.665 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.034 -0.144 3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.318 -0.262 1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.290 -2.406 1.903 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.434 -2.803 3.380 1.00 0.00 H new ATOM 304 N ASP A 21 -7.201 -2.037 4.686 1.00 0.00 N ATOM 305 CA ASP A 21 -6.516 -2.027 6.003 1.00 0.00 C ATOM 306 C ASP A 21 -5.218 -2.841 5.971 1.00 0.00 C ATOM 307 O ASP A 21 -4.197 -2.395 6.459 1.00 0.00 O ATOM 308 CB ASP A 21 -7.517 -2.645 6.979 1.00 0.00 C ATOM 309 CG ASP A 21 -8.487 -1.567 7.468 1.00 0.00 C ATOM 310 OD1 ASP A 21 -8.675 -0.599 6.749 1.00 0.00 O ATOM 311 OD2 ASP A 21 -9.023 -1.729 8.551 1.00 0.00 O ATOM 0 H ASP A 21 -7.978 -2.694 4.610 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.227 -1.016 6.292 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.067 -3.450 6.491 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.991 -3.086 7.825 1.00 0.00 H new ATOM 316 N ARG A 22 -5.227 -4.022 5.413 1.00 0.00 N ATOM 317 CA ARG A 22 -3.986 -4.817 5.375 1.00 0.00 C ATOM 318 C ARG A 22 -2.909 -4.040 4.623 1.00 0.00 C ATOM 319 O ARG A 22 -1.772 -3.946 5.051 1.00 0.00 O ATOM 320 CB ARG A 22 -4.402 -6.069 4.629 1.00 0.00 C ATOM 321 CG ARG A 22 -3.947 -7.292 5.408 1.00 0.00 C ATOM 322 CD ARG A 22 -2.444 -7.499 5.215 1.00 0.00 C ATOM 323 NE ARG A 22 -2.286 -7.830 3.771 1.00 0.00 N ATOM 324 CZ ARG A 22 -2.016 -9.053 3.408 1.00 0.00 C ATOM 325 NH1 ARG A 22 -0.794 -9.504 3.489 1.00 0.00 N ATOM 326 NH2 ARG A 22 -2.968 -9.827 2.964 1.00 0.00 N ATOM 0 H ARG A 22 -6.042 -4.462 4.985 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.567 -5.044 6.355 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.484 -6.087 4.501 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.963 -6.075 3.631 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.173 -7.165 6.467 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.491 -8.174 5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.884 -6.601 5.478 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.071 -8.304 5.848 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.389 -7.100 3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.049 -8.900 3.836 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.584 -10.461 3.205 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.923 -9.475 2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.757 -10.784 2.680 1.00 0.00 H new ATOM 340 N ALA A 23 -3.264 -3.453 3.518 1.00 0.00 N ATOM 341 CA ALA A 23 -2.268 -2.654 2.769 1.00 0.00 C ATOM 342 C ALA A 23 -1.852 -1.479 3.640 1.00 0.00 C ATOM 343 O ALA A 23 -0.696 -1.306 3.957 1.00 0.00 O ATOM 344 CB ALA A 23 -2.990 -2.169 1.517 1.00 0.00 C ATOM 0 H ALA A 23 -4.196 -3.493 3.105 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.374 -3.219 2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.309 -1.569 0.914 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.328 -3.027 0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.850 -1.564 1.804 1.00 0.00 H new ATOM 350 N ARG A 24 -2.797 -0.682 4.059 1.00 0.00 N ATOM 351 CA ARG A 24 -2.447 0.466 4.933 1.00 0.00 C ATOM 352 C ARG A 24 -1.575 -0.027 6.078 1.00 0.00 C ATOM 353 O ARG A 24 -0.826 0.723 6.674 1.00 0.00 O ATOM 354 CB ARG A 24 -3.779 0.982 5.473 1.00 0.00 C ATOM 355 CG ARG A 24 -3.794 2.511 5.432 1.00 0.00 C ATOM 356 CD ARG A 24 -4.038 3.058 6.841 1.00 0.00 C ATOM 357 NE ARG A 24 -5.228 2.315 7.341 1.00 0.00 N ATOM 358 CZ ARG A 24 -5.636 2.487 8.569 1.00 0.00 C ATOM 359 NH1 ARG A 24 -4.768 2.560 9.540 1.00 0.00 N ATOM 360 NH2 ARG A 24 -6.912 2.587 8.825 1.00 0.00 N ATOM 0 H ARG A 24 -3.787 -0.777 3.835 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.899 1.244 4.402 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.602 0.585 4.879 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.927 0.634 6.495 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.846 2.884 5.045 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.574 2.859 4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.172 2.895 7.483 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.223 4.132 6.821 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.724 1.672 6.724 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.771 2.483 9.340 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.086 2.694 10.500 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.590 2.531 8.065 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.231 2.721 9.785 1.00 0.00 H new ATOM 374 N PHE A 25 -1.664 -1.293 6.387 1.00 0.00 N ATOM 375 CA PHE A 25 -0.845 -1.844 7.490 1.00 0.00 C ATOM 376 C PHE A 25 0.619 -1.787 7.105 1.00 0.00 C ATOM 377 O PHE A 25 1.410 -1.097 7.723 1.00 0.00 O ATOM 378 CB PHE A 25 -1.306 -3.291 7.653 1.00 0.00 C ATOM 379 CG PHE A 25 -1.849 -3.493 9.046 1.00 0.00 C ATOM 380 CD1 PHE A 25 -1.233 -2.862 10.135 1.00 0.00 C ATOM 381 CD2 PHE A 25 -2.967 -4.310 9.252 1.00 0.00 C ATOM 382 CE1 PHE A 25 -1.736 -3.049 11.428 1.00 0.00 C ATOM 383 CE2 PHE A 25 -3.469 -4.496 10.545 1.00 0.00 C ATOM 384 CZ PHE A 25 -2.854 -3.867 11.634 1.00 0.00 C ATOM 0 H PHE A 25 -2.271 -1.966 5.919 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.961 -1.285 8.418 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -2.073 -3.525 6.915 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.473 -3.971 7.474 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.370 -2.232 9.977 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.442 -4.797 8.413 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.262 -2.562 12.267 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.332 -5.126 10.703 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.241 -4.012 12.632 1.00 0.00 H new ATOM 394 N PHE A 26 0.994 -2.485 6.077 1.00 0.00 N ATOM 395 CA PHE A 26 2.411 -2.434 5.682 1.00 0.00 C ATOM 396 C PHE A 26 2.626 -1.333 4.643 1.00 0.00 C ATOM 397 O PHE A 26 3.738 -0.906 4.398 1.00 0.00 O ATOM 398 CB PHE A 26 2.778 -3.829 5.168 1.00 0.00 C ATOM 399 CG PHE A 26 1.786 -4.341 4.155 1.00 0.00 C ATOM 400 CD1 PHE A 26 0.597 -4.965 4.564 1.00 0.00 C ATOM 401 CD2 PHE A 26 2.079 -4.229 2.798 1.00 0.00 C ATOM 402 CE1 PHE A 26 -0.290 -5.472 3.605 1.00 0.00 C ATOM 403 CE2 PHE A 26 1.191 -4.729 1.848 1.00 0.00 C ATOM 404 CZ PHE A 26 0.011 -5.350 2.244 1.00 0.00 C ATOM 0 H PHE A 26 0.390 -3.076 5.506 1.00 0.00 H new ATOM 0 HA PHE A 26 3.063 -2.181 6.518 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.771 -3.800 4.719 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.828 -4.522 6.008 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.366 -5.054 5.615 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.996 -3.754 2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.204 -5.956 3.916 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.420 -4.634 0.797 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.672 -5.737 1.502 1.00 0.00 H new ATOM 414 N LEU A 27 1.563 -0.820 4.076 1.00 0.00 N ATOM 415 CA LEU A 27 1.716 0.301 3.109 1.00 0.00 C ATOM 416 C LEU A 27 2.318 1.473 3.869 1.00 0.00 C ATOM 417 O LEU A 27 3.365 1.983 3.534 1.00 0.00 O ATOM 418 CB LEU A 27 0.290 0.646 2.649 1.00 0.00 C ATOM 419 CG LEU A 27 0.281 1.480 1.366 1.00 0.00 C ATOM 420 CD1 LEU A 27 -0.096 2.917 1.707 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.646 1.458 0.682 1.00 0.00 C ATOM 0 H LEU A 27 0.605 -1.128 4.241 1.00 0.00 H new ATOM 0 HA LEU A 27 2.352 0.059 2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.270 -0.275 2.485 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.222 1.194 3.440 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.449 1.051 0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.104 3.517 0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.086 2.935 2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.632 3.328 2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.608 2.059 -0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.398 1.868 1.357 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.908 0.431 0.427 1.00 0.00 H new ATOM 433 N GLU A 28 1.650 1.883 4.912 1.00 0.00 N ATOM 434 CA GLU A 28 2.143 3.015 5.735 1.00 0.00 C ATOM 435 C GLU A 28 3.373 2.621 6.537 1.00 0.00 C ATOM 436 O GLU A 28 4.347 3.345 6.599 1.00 0.00 O ATOM 437 CB GLU A 28 0.988 3.343 6.666 1.00 0.00 C ATOM 438 CG GLU A 28 0.859 2.271 7.740 1.00 0.00 C ATOM 439 CD GLU A 28 1.788 2.599 8.911 1.00 0.00 C ATOM 440 OE1 GLU A 28 2.344 3.685 8.915 1.00 0.00 O ATOM 441 OE2 GLU A 28 1.928 1.758 9.784 1.00 0.00 O ATOM 0 H GLU A 28 0.772 1.474 5.230 1.00 0.00 H new ATOM 0 HA GLU A 28 2.441 3.863 5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 28 1.150 4.316 7.130 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.061 3.412 6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.173 2.213 8.087 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.111 1.295 7.325 1.00 0.00 H new ATOM 448 N SER A 29 3.339 1.482 7.147 1.00 0.00 N ATOM 449 CA SER A 29 4.511 1.036 7.945 1.00 0.00 C ATOM 450 C SER A 29 5.785 1.320 7.161 1.00 0.00 C ATOM 451 O SER A 29 6.801 1.703 7.706 1.00 0.00 O ATOM 452 CB SER A 29 4.316 -0.456 8.123 1.00 0.00 C ATOM 453 OG SER A 29 5.026 -0.893 9.274 1.00 0.00 O ATOM 0 H SER A 29 2.551 0.835 7.131 1.00 0.00 H new ATOM 0 HA SER A 29 4.594 1.547 8.904 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.256 -0.685 8.228 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.671 -0.988 7.240 1.00 0.00 H new ATOM 0 HG SER A 29 4.899 -1.858 9.390 1.00 0.00 H new ATOM 459 N ALA A 30 5.725 1.132 5.877 1.00 0.00 N ATOM 460 CA ALA A 30 6.913 1.382 5.024 1.00 0.00 C ATOM 461 C ALA A 30 6.844 2.779 4.396 1.00 0.00 C ATOM 462 O ALA A 30 7.653 3.138 3.564 1.00 0.00 O ATOM 463 CB ALA A 30 6.838 0.314 3.940 1.00 0.00 C ATOM 0 H ALA A 30 4.895 0.813 5.377 1.00 0.00 H new ATOM 0 HA ALA A 30 7.843 1.339 5.591 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.683 0.425 3.261 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.869 -0.674 4.400 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.908 0.426 3.383 1.00 0.00 H new ATOM 469 N GLY A 31 5.876 3.562 4.780 1.00 0.00 N ATOM 470 CA GLY A 31 5.736 4.924 4.205 1.00 0.00 C ATOM 471 C GLY A 31 4.824 4.845 2.983 1.00 0.00 C ATOM 472 O GLY A 31 5.089 5.429 1.950 1.00 0.00 O ATOM 0 H GLY A 31 5.171 3.313 5.474 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.318 5.606 4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.712 5.318 3.924 1.00 0.00 H new ATOM 476 N TRP A 32 3.760 4.098 3.099 1.00 0.00 N ATOM 477 CA TRP A 32 2.818 3.916 1.982 1.00 0.00 C ATOM 478 C TRP A 32 3.580 3.886 0.667 1.00 0.00 C ATOM 479 O TRP A 32 3.090 4.287 -0.370 1.00 0.00 O ATOM 480 CB TRP A 32 1.843 5.077 2.041 1.00 0.00 C ATOM 481 CG TRP A 32 1.513 5.429 3.458 1.00 0.00 C ATOM 482 CD1 TRP A 32 2.384 5.889 4.386 1.00 0.00 C ATOM 483 CD2 TRP A 32 0.213 5.369 4.112 1.00 0.00 C ATOM 484 NE1 TRP A 32 1.702 6.091 5.575 1.00 0.00 N ATOM 485 CE2 TRP A 32 0.361 5.789 5.452 1.00 0.00 C ATOM 486 CE3 TRP A 32 -1.069 4.987 3.674 1.00 0.00 C ATOM 487 CZ2 TRP A 32 -0.723 5.831 6.328 1.00 0.00 C ATOM 488 CZ3 TRP A 32 -2.161 5.029 4.553 1.00 0.00 C ATOM 489 CH2 TRP A 32 -1.989 5.449 5.877 1.00 0.00 C ATOM 0 H TRP A 32 3.506 3.596 3.950 1.00 0.00 H new ATOM 0 HA TRP A 32 2.277 2.973 2.055 1.00 0.00 H new ATOM 0 HB2 TRP A 32 2.273 5.943 1.538 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.930 4.817 1.505 1.00 0.00 H new ATOM 0 HD1 TRP A 32 3.437 6.069 4.226 1.00 0.00 H new ATOM 0 HE1 TRP A 32 2.138 6.422 6.436 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -1.213 4.660 2.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.585 6.157 7.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.141 4.735 4.206 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.834 5.478 6.549 1.00 0.00 H new ATOM 500 N ASP A 33 4.782 3.397 0.716 1.00 0.00 N ATOM 501 CA ASP A 33 5.608 3.314 -0.519 1.00 0.00 C ATOM 502 C ASP A 33 5.320 1.996 -1.244 1.00 0.00 C ATOM 503 O ASP A 33 4.729 1.091 -0.689 1.00 0.00 O ATOM 504 CB ASP A 33 7.055 3.357 -0.033 1.00 0.00 C ATOM 505 CG ASP A 33 7.987 3.612 -1.219 1.00 0.00 C ATOM 506 OD1 ASP A 33 7.496 3.650 -2.335 1.00 0.00 O ATOM 507 OD2 ASP A 33 9.176 3.766 -0.990 1.00 0.00 O ATOM 0 H ASP A 33 5.233 3.049 1.562 1.00 0.00 H new ATOM 0 HA ASP A 33 5.396 4.121 -1.220 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.176 4.143 0.713 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.315 2.416 0.451 1.00 0.00 H new ATOM 512 N LEU A 34 5.720 1.885 -2.478 1.00 0.00 N ATOM 513 CA LEU A 34 5.452 0.628 -3.233 1.00 0.00 C ATOM 514 C LEU A 34 6.633 -0.344 -3.106 1.00 0.00 C ATOM 515 O LEU A 34 6.496 -1.430 -2.584 1.00 0.00 O ATOM 516 CB LEU A 34 5.276 1.074 -4.687 1.00 0.00 C ATOM 517 CG LEU A 34 3.920 1.772 -4.869 1.00 0.00 C ATOM 518 CD1 LEU A 34 2.848 0.736 -5.207 1.00 0.00 C ATOM 519 CD2 LEU A 34 3.525 2.503 -3.582 1.00 0.00 C ATOM 0 H LEU A 34 6.220 2.607 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 34 4.576 0.102 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.082 1.752 -4.967 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.341 0.211 -5.350 1.00 0.00 H new ATOM 0 HG LEU A 34 4.004 2.494 -5.682 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.887 1.235 -5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.116 0.223 -6.130 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.775 0.011 -4.397 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.562 2.994 -3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.450 1.786 -2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.281 3.250 -3.341 1.00 0.00 H new ATOM 531 N GLN A 35 7.785 0.039 -3.586 1.00 0.00 N ATOM 532 CA GLN A 35 8.974 -0.866 -3.503 1.00 0.00 C ATOM 533 C GLN A 35 9.140 -1.422 -2.085 1.00 0.00 C ATOM 534 O GLN A 35 9.574 -2.541 -1.895 1.00 0.00 O ATOM 535 CB GLN A 35 10.166 0.017 -3.872 1.00 0.00 C ATOM 536 CG GLN A 35 10.841 -0.534 -5.130 1.00 0.00 C ATOM 537 CD GLN A 35 11.126 -2.025 -4.946 1.00 0.00 C ATOM 538 OE1 GLN A 35 10.888 -2.816 -5.837 1.00 0.00 O ATOM 539 NE2 GLN A 35 11.627 -2.447 -3.818 1.00 0.00 N ATOM 0 H GLN A 35 7.957 0.940 -4.033 1.00 0.00 H new ATOM 0 HA GLN A 35 8.876 -1.727 -4.164 1.00 0.00 H new ATOM 0 HB2 GLN A 35 9.834 1.041 -4.044 1.00 0.00 H new ATOM 0 HB3 GLN A 35 10.879 0.047 -3.048 1.00 0.00 H new ATOM 0 HG2 GLN A 35 10.199 -0.380 -5.997 1.00 0.00 H new ATOM 0 HG3 GLN A 35 11.770 0.003 -5.322 1.00 0.00 H new ATOM 0 HE21 GLN A 35 11.827 -1.784 -3.069 1.00 0.00 H new ATOM 0 HE22 GLN A 35 11.819 -3.440 -3.685 1.00 0.00 H new ATOM 548 N ILE A 36 8.797 -0.654 -1.089 1.00 0.00 N ATOM 549 CA ILE A 36 8.936 -1.145 0.318 1.00 0.00 C ATOM 550 C ILE A 36 7.743 -2.015 0.669 1.00 0.00 C ATOM 551 O ILE A 36 7.836 -3.222 0.799 1.00 0.00 O ATOM 552 CB ILE A 36 8.895 0.100 1.202 1.00 0.00 C ATOM 553 CG1 ILE A 36 9.357 1.320 0.418 1.00 0.00 C ATOM 554 CG2 ILE A 36 9.776 -0.107 2.424 1.00 0.00 C ATOM 555 CD1 ILE A 36 10.665 1.005 -0.313 1.00 0.00 C ATOM 0 H ILE A 36 8.427 0.292 -1.184 1.00 0.00 H new ATOM 0 HA ILE A 36 9.852 -1.721 0.450 1.00 0.00 H new ATOM 0 HB ILE A 36 7.869 0.269 1.529 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.591 1.614 -0.300 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.501 2.164 1.093 1.00 0.00 H new ATOM 0 HG21 ILE A 36 9.743 0.784 3.051 1.00 0.00 H new ATOM 0 HG22 ILE A 36 9.415 -0.964 2.992 1.00 0.00 H new ATOM 0 HG23 ILE A 36 10.802 -0.289 2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 36 10.990 1.883 -0.872 1.00 0.00 H new ATOM 0 HD12 ILE A 36 11.431 0.733 0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 36 10.506 0.175 -1.001 1.00 0.00 H new ATOM 567 N ALA A 37 6.617 -1.388 0.815 1.00 0.00 N ATOM 568 CA ALA A 37 5.380 -2.147 1.150 1.00 0.00 C ATOM 569 C ALA A 37 5.364 -3.436 0.333 1.00 0.00 C ATOM 570 O ALA A 37 4.927 -4.481 0.786 1.00 0.00 O ATOM 571 CB ALA A 37 4.228 -1.226 0.752 1.00 0.00 C ATOM 0 H ALA A 37 6.495 -0.380 0.717 1.00 0.00 H new ATOM 0 HA ALA A 37 5.312 -2.423 2.202 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.279 -1.716 0.969 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.294 -0.296 1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.288 -1.008 -0.314 1.00 0.00 H new ATOM 577 N LEU A 38 5.868 -3.369 -0.869 1.00 0.00 N ATOM 578 CA LEU A 38 5.920 -4.582 -1.721 1.00 0.00 C ATOM 579 C LEU A 38 6.878 -5.586 -1.089 1.00 0.00 C ATOM 580 O LEU A 38 6.541 -6.733 -0.875 1.00 0.00 O ATOM 581 CB LEU A 38 6.454 -4.109 -3.073 1.00 0.00 C ATOM 582 CG LEU A 38 5.287 -3.662 -3.953 1.00 0.00 C ATOM 583 CD1 LEU A 38 5.824 -3.127 -5.281 1.00 0.00 C ATOM 584 CD2 LEU A 38 4.371 -4.858 -4.218 1.00 0.00 C ATOM 0 H LEU A 38 6.246 -2.523 -1.295 1.00 0.00 H new ATOM 0 HA LEU A 38 4.949 -5.065 -1.829 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.153 -3.285 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.004 -4.914 -3.561 1.00 0.00 H new ATOM 0 HG LEU A 38 4.727 -2.876 -3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.991 -2.808 -5.908 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.482 -2.278 -5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.382 -3.912 -5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.536 -4.545 -4.845 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.933 -5.641 -4.726 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.990 -5.241 -3.271 1.00 0.00 H new ATOM 596 N ALA A 39 8.069 -5.154 -0.772 1.00 0.00 N ATOM 597 CA ALA A 39 9.040 -6.077 -0.133 1.00 0.00 C ATOM 598 C ALA A 39 8.317 -6.881 0.945 1.00 0.00 C ATOM 599 O ALA A 39 8.640 -8.020 1.207 1.00 0.00 O ATOM 600 CB ALA A 39 10.107 -5.175 0.488 1.00 0.00 C ATOM 0 H ALA A 39 8.407 -4.205 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 39 9.483 -6.783 -0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.861 -5.789 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.578 -4.578 -0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.643 -4.514 1.220 1.00 0.00 H new ATOM 606 N SER A 40 7.329 -6.291 1.563 1.00 0.00 N ATOM 607 CA SER A 40 6.570 -7.015 2.614 1.00 0.00 C ATOM 608 C SER A 40 5.708 -8.101 1.975 1.00 0.00 C ATOM 609 O SER A 40 5.981 -9.278 2.100 1.00 0.00 O ATOM 610 CB SER A 40 5.696 -5.954 3.281 1.00 0.00 C ATOM 611 OG SER A 40 5.619 -6.217 4.676 1.00 0.00 O ATOM 0 H SER A 40 7.017 -5.337 1.382 1.00 0.00 H new ATOM 0 HA SER A 40 7.223 -7.507 3.335 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.113 -4.962 3.109 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.698 -5.960 2.843 1.00 0.00 H new ATOM 0 HG SER A 40 5.060 -5.537 5.107 1.00 0.00 H new ATOM 617 N PHE A 41 4.679 -7.721 1.276 1.00 0.00 N ATOM 618 CA PHE A 41 3.823 -8.713 0.621 1.00 0.00 C ATOM 619 C PHE A 41 4.664 -9.804 -0.038 1.00 0.00 C ATOM 620 O PHE A 41 4.406 -10.982 0.109 1.00 0.00 O ATOM 621 CB PHE A 41 3.118 -7.882 -0.423 1.00 0.00 C ATOM 622 CG PHE A 41 1.656 -8.062 -0.230 1.00 0.00 C ATOM 623 CD1 PHE A 41 1.116 -7.714 0.995 1.00 0.00 C ATOM 624 CD2 PHE A 41 0.847 -8.584 -1.244 1.00 0.00 C ATOM 625 CE1 PHE A 41 -0.233 -7.873 1.230 1.00 0.00 C ATOM 626 CE2 PHE A 41 -0.523 -8.749 -1.013 1.00 0.00 C ATOM 627 CZ PHE A 41 -1.066 -8.391 0.229 1.00 0.00 C ATOM 0 H PHE A 41 4.400 -6.750 1.135 1.00 0.00 H new ATOM 0 HA PHE A 41 3.149 -9.231 1.303 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.391 -6.831 -0.324 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.413 -8.195 -1.425 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.754 -7.316 1.770 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.276 -8.857 -2.197 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.649 -7.598 2.188 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.159 -9.150 -1.788 1.00 0.00 H new ATOM 0 HZ PHE A 41 -2.123 -8.514 0.414 1.00 0.00 H new ATOM 637 N TYR A 42 5.662 -9.411 -0.775 1.00 0.00 N ATOM 638 CA TYR A 42 6.519 -10.403 -1.462 1.00 0.00 C ATOM 639 C TYR A 42 7.545 -10.989 -0.487 1.00 0.00 C ATOM 640 O TYR A 42 7.826 -12.170 -0.501 1.00 0.00 O ATOM 641 CB TYR A 42 7.210 -9.608 -2.569 1.00 0.00 C ATOM 642 CG TYR A 42 6.185 -9.194 -3.602 1.00 0.00 C ATOM 643 CD1 TYR A 42 5.227 -8.218 -3.291 1.00 0.00 C ATOM 644 CD2 TYR A 42 6.191 -9.786 -4.872 1.00 0.00 C ATOM 645 CE1 TYR A 42 4.277 -7.837 -4.247 1.00 0.00 C ATOM 646 CE2 TYR A 42 5.241 -9.404 -5.827 1.00 0.00 C ATOM 647 CZ TYR A 42 4.284 -8.430 -5.515 1.00 0.00 C ATOM 648 OH TYR A 42 3.349 -8.055 -6.458 1.00 0.00 O ATOM 0 H TYR A 42 5.920 -8.436 -0.930 1.00 0.00 H new ATOM 0 HA TYR A 42 5.952 -11.247 -1.855 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.697 -8.727 -2.150 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.989 -10.212 -3.034 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.222 -7.760 -2.313 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.928 -10.537 -5.114 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.539 -7.086 -4.006 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.246 -9.861 -6.806 1.00 0.00 H new ATOM 0 HH TYR A 42 3.495 -8.562 -7.284 1.00 0.00 H new ATOM 658 N GLU A 43 8.106 -10.169 0.358 1.00 0.00 N ATOM 659 CA GLU A 43 9.109 -10.665 1.331 1.00 0.00 C ATOM 660 C GLU A 43 8.713 -10.285 2.751 1.00 0.00 C ATOM 661 O GLU A 43 8.059 -9.291 2.993 1.00 0.00 O ATOM 662 CB GLU A 43 10.423 -9.985 0.955 1.00 0.00 C ATOM 663 CG GLU A 43 10.507 -9.815 -0.562 1.00 0.00 C ATOM 664 CD GLU A 43 10.678 -11.184 -1.221 1.00 0.00 C ATOM 665 OE1 GLU A 43 10.348 -12.172 -0.584 1.00 0.00 O ATOM 666 OE2 GLU A 43 11.135 -11.223 -2.352 1.00 0.00 O ATOM 0 H GLU A 43 7.909 -9.170 0.414 1.00 0.00 H new ATOM 0 HA GLU A 43 9.189 -11.752 1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.492 -9.013 1.443 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.265 -10.580 1.310 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.604 -9.331 -0.935 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.346 -9.168 -0.820 1.00 0.00 H new ATOM 673 N ASP A 44 9.133 -11.067 3.688 1.00 0.00 N ATOM 674 CA ASP A 44 8.827 -10.778 5.112 1.00 0.00 C ATOM 675 C ASP A 44 10.143 -10.598 5.858 1.00 0.00 C ATOM 676 O ASP A 44 10.174 -10.317 7.040 1.00 0.00 O ATOM 677 CB ASP A 44 8.076 -12.010 5.621 1.00 0.00 C ATOM 678 CG ASP A 44 7.242 -11.627 6.846 1.00 0.00 C ATOM 679 OD1 ASP A 44 7.832 -11.263 7.850 1.00 0.00 O ATOM 680 OD2 ASP A 44 6.027 -11.706 6.759 1.00 0.00 O ATOM 0 H ASP A 44 9.685 -11.910 3.531 1.00 0.00 H new ATOM 0 HA ASP A 44 8.234 -9.874 5.252 1.00 0.00 H new ATOM 0 HB2 ASP A 44 7.430 -12.406 4.837 1.00 0.00 H new ATOM 0 HB3 ASP A 44 8.782 -12.799 5.880 1.00 0.00 H new ATOM 685 N GLY A 45 11.236 -10.761 5.162 1.00 0.00 N ATOM 686 CA GLY A 45 12.568 -10.603 5.814 1.00 0.00 C ATOM 687 C GLY A 45 13.442 -11.816 5.496 1.00 0.00 C ATOM 688 O GLY A 45 13.716 -12.635 6.350 1.00 0.00 O ATOM 0 H GLY A 45 11.264 -10.997 4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.051 -9.692 5.461 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.447 -10.502 6.893 1.00 0.00 H new ATOM 692 N GLY A 46 13.884 -11.937 4.275 1.00 0.00 N ATOM 693 CA GLY A 46 14.742 -13.098 3.903 1.00 0.00 C ATOM 694 C GLY A 46 14.169 -14.376 4.519 1.00 0.00 C ATOM 695 O GLY A 46 14.907 -15.342 4.623 1.00 0.00 O ATOM 696 OXT GLY A 46 13.003 -14.367 4.876 1.00 0.00 O ATOM 0 H GLY A 46 13.688 -11.282 3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.791 -13.195 2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.761 -12.938 4.255 1.00 0.00 H new TER 700 GLY A 46