USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 Set 1.1: A 12 ASN : amide:sc= 0.0697 K(o=1.4,f=-0.11) USER MOD Set 1.2: A 30 THR OG1 : rot 117:sc= 1.36 USER MOD Single : A 1 THR N :NH3+ 159:sc= 1.31 (180deg=1.09) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 2 THR OG1 : rot 76:sc= 0.545 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0355 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0132 USER MOD Single : A 28 THR OG1 : rot 73:sc= 0.0774 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.0888 X(o=-0.089,f=-0.0053) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.385 -0.129 7.172 1.00 0.00 N ATOM 2 CA THR A 1 -2.645 -1.344 6.785 1.00 0.00 C ATOM 3 C THR A 1 -2.691 -1.509 5.275 1.00 0.00 C ATOM 4 O THR A 1 -3.769 -1.654 4.692 1.00 0.00 O ATOM 5 CB THR A 1 -3.247 -2.591 7.455 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.453 -2.339 8.850 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.330 -3.793 7.288 1.00 0.00 C ATOM 0 H1 THR A 1 -3.661 -0.195 8.173 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.779 0.705 7.034 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.237 -0.039 6.583 1.00 0.00 H new ATOM 0 HA THR A 1 -1.612 -1.238 7.116 1.00 0.00 H new ATOM 0 HB THR A 1 -4.200 -2.811 6.975 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.838 -3.135 9.273 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.778 -4.662 7.770 1.00 0.00 H new ATOM 0 HG22 THR A 1 -2.190 -3.999 6.227 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.364 -3.581 7.747 1.00 0.00 H new ATOM 17 N THR A 2 -1.525 -1.466 4.641 1.00 0.00 N ATOM 18 CA THR A 2 -1.445 -1.489 3.190 1.00 0.00 C ATOM 19 C THR A 2 -0.283 -2.376 2.716 1.00 0.00 C ATOM 20 O THR A 2 0.823 -2.294 3.254 1.00 0.00 O ATOM 21 CB THR A 2 -1.262 -0.054 2.658 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.111 0.845 3.384 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.598 0.042 1.182 1.00 0.00 C ATOM 0 H THR A 2 -0.622 -1.415 5.112 1.00 0.00 H new ATOM 0 HA THR A 2 -2.373 -1.907 2.800 1.00 0.00 H new ATOM 0 HB THR A 2 -0.215 0.216 2.795 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.725 1.017 4.268 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.457 1.068 0.843 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.943 -0.620 0.616 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.636 -0.253 1.025 1.00 0.00 H new ATOM 31 N CYS A 3 -0.546 -3.228 1.727 1.00 0.00 N ATOM 32 CA CYS A 3 0.479 -4.106 1.158 1.00 0.00 C ATOM 33 C CYS A 3 0.492 -3.981 -0.364 1.00 0.00 C ATOM 34 O CYS A 3 -0.556 -4.081 -1.011 1.00 0.00 O ATOM 35 CB CYS A 3 0.232 -5.560 1.575 1.00 0.00 C ATOM 36 SG CYS A 3 0.608 -5.917 3.326 1.00 0.00 S ATOM 0 H CYS A 3 -1.466 -3.330 1.299 1.00 0.00 H new ATOM 0 HA CYS A 3 1.452 -3.801 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.812 -5.808 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.836 -6.213 0.946 1.00 0.00 H new ATOM 41 N CYS A 4 1.674 -3.754 -0.929 1.00 0.00 N ATOM 42 CA CYS A 4 1.806 -3.430 -2.346 1.00 0.00 C ATOM 43 C CYS A 4 2.480 -4.579 -3.090 1.00 0.00 C ATOM 44 O CYS A 4 3.553 -5.030 -2.702 1.00 0.00 O ATOM 45 CB CYS A 4 2.634 -2.154 -2.522 1.00 0.00 C ATOM 46 SG CYS A 4 2.024 -0.702 -1.598 1.00 0.00 S ATOM 0 H CYS A 4 2.559 -3.789 -0.424 1.00 0.00 H new ATOM 0 HA CYS A 4 0.809 -3.272 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.659 -2.359 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.666 -1.903 -3.582 1.00 0.00 H new ATOM 51 N PRO A 5 1.862 -5.058 -4.173 1.00 0.00 N ATOM 52 CA PRO A 5 2.355 -6.205 -4.931 1.00 0.00 C ATOM 53 C PRO A 5 3.273 -5.835 -6.099 1.00 0.00 C ATOM 54 O PRO A 5 3.151 -6.402 -7.185 1.00 0.00 O ATOM 55 CB PRO A 5 1.057 -6.801 -5.460 1.00 0.00 C ATOM 56 CG PRO A 5 0.157 -5.627 -5.689 1.00 0.00 C ATOM 57 CD PRO A 5 0.601 -4.542 -4.735 1.00 0.00 C ATOM 0 HA PRO A 5 2.968 -6.865 -4.317 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.225 -7.356 -6.383 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.622 -7.498 -4.744 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.224 -5.285 -6.722 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.884 -5.897 -5.510 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.752 -3.594 -5.251 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.141 -4.367 -3.956 1.00 0.00 H new ATOM 65 N SER A 6 4.207 -4.912 -5.884 1.00 0.00 N ATOM 66 CA SER A 6 5.125 -4.506 -6.946 1.00 0.00 C ATOM 67 C SER A 6 6.188 -3.576 -6.392 1.00 0.00 C ATOM 68 O SER A 6 5.866 -2.644 -5.660 1.00 0.00 O ATOM 69 CB SER A 6 4.370 -3.825 -8.097 1.00 0.00 C ATOM 70 OG SER A 6 3.421 -2.893 -7.609 1.00 0.00 O ATOM 0 H SER A 6 4.348 -4.435 -4.994 1.00 0.00 H new ATOM 0 HA SER A 6 5.607 -5.401 -7.340 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.080 -3.317 -8.750 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.865 -4.579 -8.700 1.00 0.00 H new ATOM 0 HG SER A 6 2.957 -2.474 -8.363 1.00 0.00 H new ATOM 76 N ILE A 7 7.445 -3.812 -6.772 1.00 0.00 N ATOM 77 CA ILE A 7 8.590 -3.117 -6.175 1.00 0.00 C ATOM 78 C ILE A 7 8.438 -1.602 -6.302 1.00 0.00 C ATOM 79 O ILE A 7 8.870 -0.840 -5.431 1.00 0.00 O ATOM 80 CB ILE A 7 9.923 -3.569 -6.821 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.063 -5.098 -6.777 1.00 0.00 C ATOM 82 CG2 ILE A 7 11.105 -2.918 -6.117 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.336 -5.608 -7.420 1.00 0.00 C ATOM 0 H ILE A 7 7.698 -4.484 -7.496 1.00 0.00 H new ATOM 0 HA ILE A 7 8.613 -3.380 -5.117 1.00 0.00 H new ATOM 0 HB ILE A 7 9.915 -3.252 -7.864 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.033 -5.428 -5.739 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.206 -5.548 -7.279 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.033 -3.247 -6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.024 -1.834 -6.196 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.106 -3.206 -5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.368 -6.695 -7.352 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.359 -5.309 -8.468 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.199 -5.187 -6.903 1.00 0.00 H new ATOM 95 N VAL A 8 7.780 -1.174 -7.366 1.00 0.00 N ATOM 96 CA VAL A 8 7.521 0.241 -7.586 1.00 0.00 C ATOM 97 C VAL A 8 6.521 0.754 -6.554 1.00 0.00 C ATOM 98 O VAL A 8 6.793 1.708 -5.827 1.00 0.00 O ATOM 99 CB VAL A 8 6.972 0.501 -9.005 1.00 0.00 C ATOM 100 CG1 VAL A 8 6.785 1.990 -9.252 1.00 0.00 C ATOM 101 CG2 VAL A 8 7.887 -0.108 -10.056 1.00 0.00 C ATOM 0 H VAL A 8 7.414 -1.788 -8.094 1.00 0.00 H new ATOM 0 HA VAL A 8 8.467 0.772 -7.482 1.00 0.00 H new ATOM 0 HB VAL A 8 5.996 0.021 -9.082 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.397 2.146 -10.259 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.080 2.394 -8.525 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.743 2.499 -9.149 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.481 0.087 -11.049 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.879 0.336 -9.976 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.957 -1.184 -9.898 1.00 0.00 H new ATOM 111 N ALA A 9 5.385 0.066 -6.461 1.00 0.00 N ATOM 112 CA ALA A 9 4.295 0.474 -5.582 1.00 0.00 C ATOM 113 C ALA A 9 4.720 0.471 -4.118 1.00 0.00 C ATOM 114 O ALA A 9 4.342 1.359 -3.356 1.00 0.00 O ATOM 115 CB ALA A 9 3.097 -0.445 -5.772 1.00 0.00 C ATOM 0 H ALA A 9 5.196 -0.785 -6.990 1.00 0.00 H new ATOM 0 HA ALA A 9 4.020 1.494 -5.850 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.289 -0.131 -5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.759 -0.393 -6.807 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.383 -1.470 -5.534 1.00 0.00 H new ATOM 121 N ARG A 10 5.496 -0.539 -3.732 1.00 0.00 N ATOM 122 CA ARG A 10 5.992 -0.649 -2.365 1.00 0.00 C ATOM 123 C ARG A 10 6.821 0.583 -1.994 1.00 0.00 C ATOM 124 O ARG A 10 6.760 1.068 -0.865 1.00 0.00 O ATOM 125 CB ARG A 10 6.848 -1.903 -2.223 1.00 0.00 C ATOM 126 CG ARG A 10 6.271 -3.119 -2.898 1.00 0.00 C ATOM 127 CD ARG A 10 7.374 -4.084 -3.272 1.00 0.00 C ATOM 128 NE ARG A 10 7.582 -5.098 -2.261 1.00 0.00 N ATOM 129 CZ ARG A 10 8.706 -5.255 -1.565 1.00 0.00 C ATOM 130 NH1 ARG A 10 9.658 -4.329 -1.599 1.00 0.00 N ATOM 131 NH2 ARG A 10 8.851 -6.324 -0.804 1.00 0.00 N ATOM 0 H ARG A 10 5.795 -1.294 -4.349 1.00 0.00 H new ATOM 0 HA ARG A 10 5.138 -0.714 -1.691 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.836 -1.705 -2.638 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.985 -2.119 -1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.559 -3.609 -2.233 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.721 -2.821 -3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.128 -4.564 -4.219 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.301 -3.531 -3.425 1.00 0.00 H new ATOM 0 HE ARG A 10 6.812 -5.739 -2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.532 -3.488 -2.162 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.515 -4.459 -1.062 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.106 -7.019 -0.754 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.708 -6.455 -0.266 1.00 0.00 H new ATOM 145 N SER A 11 7.590 1.091 -2.956 1.00 0.00 N ATOM 146 CA SER A 11 8.420 2.264 -2.720 1.00 0.00 C ATOM 147 C SER A 11 7.567 3.532 -2.710 1.00 0.00 C ATOM 148 O SER A 11 7.841 4.468 -1.954 1.00 0.00 O ATOM 149 CB SER A 11 9.519 2.367 -3.780 1.00 0.00 C ATOM 150 OG SER A 11 10.415 3.420 -3.477 1.00 0.00 O ATOM 0 H SER A 11 7.653 0.709 -3.900 1.00 0.00 H new ATOM 0 HA SER A 11 8.892 2.159 -1.743 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.064 1.425 -3.837 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.071 2.536 -4.759 1.00 0.00 H new ATOM 0 HG SER A 11 11.110 3.467 -4.166 1.00 0.00 H new ATOM 156 N ASN A 12 6.541 3.556 -3.560 1.00 0.00 N ATOM 157 CA ASN A 12 5.567 4.648 -3.580 1.00 0.00 C ATOM 158 C ASN A 12 4.915 4.788 -2.214 1.00 0.00 C ATOM 159 O ASN A 12 4.747 5.888 -1.710 1.00 0.00 O ATOM 160 CB ASN A 12 4.478 4.385 -4.630 1.00 0.00 C ATOM 161 CG ASN A 12 4.947 4.565 -6.061 1.00 0.00 C ATOM 162 OD1 ASN A 12 6.131 4.430 -6.366 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.014 4.862 -6.952 1.00 0.00 N ATOM 0 H ASN A 12 6.362 2.826 -4.249 1.00 0.00 H new ATOM 0 HA ASN A 12 6.094 5.568 -3.835 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.105 3.368 -4.505 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.640 5.057 -4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.266 4.987 -7.932 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.043 4.965 -6.658 1.00 0.00 H new ATOM 170 N PHE A 13 4.574 3.649 -1.629 1.00 0.00 N ATOM 171 CA PHE A 13 3.917 3.570 -0.324 1.00 0.00 C ATOM 172 C PHE A 13 4.598 4.450 0.718 1.00 0.00 C ATOM 173 O PHE A 13 3.934 5.188 1.445 1.00 0.00 O ATOM 174 CB PHE A 13 3.917 2.103 0.115 1.00 0.00 C ATOM 175 CG PHE A 13 3.256 1.836 1.430 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.943 2.198 1.638 1.00 0.00 C ATOM 177 CD2 PHE A 13 3.945 1.194 2.444 1.00 0.00 C ATOM 178 CE1 PHE A 13 1.319 1.927 2.838 1.00 0.00 C ATOM 179 CE2 PHE A 13 3.331 0.924 3.649 1.00 0.00 C ATOM 180 CZ PHE A 13 2.015 1.290 3.846 1.00 0.00 C ATOM 0 H PHE A 13 4.747 2.737 -2.051 1.00 0.00 H new ATOM 0 HA PHE A 13 2.896 3.942 -0.413 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.419 1.510 -0.652 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.949 1.755 0.167 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.396 2.699 0.853 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.973 0.902 2.290 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.288 2.212 2.989 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.879 0.427 4.436 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.530 1.078 4.788 1.00 0.00 H new ATOM 190 N ASN A 14 5.915 4.381 0.772 1.00 0.00 N ATOM 191 CA ASN A 14 6.690 5.215 1.695 1.00 0.00 C ATOM 192 C ASN A 14 6.477 6.692 1.373 1.00 0.00 C ATOM 193 O ASN A 14 6.157 7.500 2.249 1.00 0.00 O ATOM 194 CB ASN A 14 8.188 4.885 1.614 1.00 0.00 C ATOM 195 CG ASN A 14 8.524 3.492 2.117 1.00 0.00 C ATOM 196 OD1 ASN A 14 7.864 2.960 3.009 1.00 0.00 O ATOM 197 ND2 ASN A 14 9.561 2.897 1.548 1.00 0.00 N ATOM 0 H ASN A 14 6.478 3.759 0.191 1.00 0.00 H new ATOM 0 HA ASN A 14 6.342 5.007 2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.518 4.980 0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.747 5.618 2.196 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.839 1.962 1.846 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.081 3.373 0.811 1.00 0.00 H new ATOM 204 N VAL A 15 6.609 7.023 0.093 1.00 0.00 N ATOM 205 CA VAL A 15 6.509 8.404 -0.375 1.00 0.00 C ATOM 206 C VAL A 15 5.060 8.894 -0.334 1.00 0.00 C ATOM 207 O VAL A 15 4.787 10.083 -0.471 1.00 0.00 O ATOM 208 CB VAL A 15 7.065 8.543 -1.814 1.00 0.00 C ATOM 209 CG1 VAL A 15 7.154 10.006 -2.233 1.00 0.00 C ATOM 210 CG2 VAL A 15 8.428 7.875 -1.930 1.00 0.00 C ATOM 0 H VAL A 15 6.788 6.346 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 15 7.108 9.020 0.296 1.00 0.00 H new ATOM 0 HB VAL A 15 6.371 8.040 -2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.548 10.071 -3.247 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.161 10.455 -2.200 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.817 10.540 -1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.801 7.984 -2.948 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.124 8.346 -1.236 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.336 6.816 -1.689 1.00 0.00 H new ATOM 220 N CYS A 16 4.132 7.975 -0.151 1.00 0.00 N ATOM 221 CA CYS A 16 2.746 8.300 -0.063 1.00 0.00 C ATOM 222 C CYS A 16 2.269 8.325 1.380 1.00 0.00 C ATOM 223 O CYS A 16 1.069 8.280 1.642 1.00 0.00 O ATOM 224 CB CYS A 16 1.990 7.248 -0.820 1.00 0.00 C ATOM 225 SG CYS A 16 2.167 7.328 -2.626 1.00 0.00 S ATOM 0 H CYS A 16 4.333 6.979 -0.060 1.00 0.00 H new ATOM 0 HA CYS A 16 2.578 9.293 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.323 6.267 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.932 7.330 -0.569 1.00 0.00 H new ATOM 230 N ARG A 17 3.204 8.356 2.313 1.00 0.00 N ATOM 231 CA ARG A 17 2.854 8.458 3.724 1.00 0.00 C ATOM 232 C ARG A 17 3.726 9.497 4.401 1.00 0.00 C ATOM 233 O ARG A 17 3.261 10.283 5.228 1.00 0.00 O ATOM 234 CB ARG A 17 3.010 7.103 4.415 1.00 0.00 C ATOM 235 CG ARG A 17 2.116 6.023 3.835 1.00 0.00 C ATOM 236 CD ARG A 17 2.435 4.668 4.427 1.00 0.00 C ATOM 237 NE ARG A 17 1.615 4.347 5.602 1.00 0.00 N ATOM 238 CZ ARG A 17 2.026 3.576 6.613 1.00 0.00 C ATOM 239 NH1 ARG A 17 3.304 3.231 6.718 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.162 3.185 7.537 1.00 0.00 N ATOM 0 H ARG A 17 4.205 8.313 2.124 1.00 0.00 H new ATOM 0 HA ARG A 17 1.811 8.766 3.803 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.049 6.783 4.340 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.788 7.217 5.476 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.072 6.270 4.028 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.240 5.988 2.753 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.286 3.901 3.667 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.488 4.639 4.707 1.00 0.00 H new ATOM 0 HE ARG A 17 0.674 4.737 5.649 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.978 3.555 6.025 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.611 2.642 7.492 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.185 3.472 7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.473 2.596 8.310 1.00 0.00 H new ATOM 254 N LEU A 18 4.993 9.493 4.015 1.00 0.00 N ATOM 255 CA LEU A 18 5.985 10.424 4.530 1.00 0.00 C ATOM 256 C LEU A 18 5.522 11.906 4.487 1.00 0.00 C ATOM 257 O LEU A 18 5.530 12.571 5.523 1.00 0.00 O ATOM 258 CB LEU A 18 7.298 10.206 3.757 1.00 0.00 C ATOM 259 CG LEU A 18 8.142 11.449 3.513 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.744 11.963 4.813 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.235 11.175 2.487 1.00 0.00 C ATOM 0 H LEU A 18 5.365 8.837 3.329 1.00 0.00 H new ATOM 0 HA LEU A 18 6.137 10.217 5.589 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.902 9.482 4.303 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.059 9.758 2.792 1.00 0.00 H new ATOM 0 HG LEU A 18 7.487 12.222 3.112 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.342 12.851 4.611 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.944 12.215 5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.377 11.191 5.251 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.823 12.079 2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.884 10.378 2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.781 10.871 1.544 1.00 0.00 H new ATOM 273 N PRO A 19 5.101 12.455 3.324 1.00 0.00 N ATOM 274 CA PRO A 19 4.771 13.877 3.210 1.00 0.00 C ATOM 275 C PRO A 19 3.320 14.200 3.544 1.00 0.00 C ATOM 276 O PRO A 19 2.706 15.055 2.906 1.00 0.00 O ATOM 277 CB PRO A 19 5.052 14.166 1.740 1.00 0.00 C ATOM 278 CG PRO A 19 4.745 12.887 1.033 1.00 0.00 C ATOM 279 CD PRO A 19 4.922 11.766 2.033 1.00 0.00 C ATOM 0 HA PRO A 19 5.344 14.479 3.915 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.429 14.981 1.371 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.089 14.463 1.587 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.727 12.898 0.644 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.410 12.750 0.181 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.053 11.108 2.050 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.786 11.148 1.789 1.00 0.00 H new ATOM 287 N GLY A 20 2.782 13.542 4.558 1.00 0.00 N ATOM 288 CA GLY A 20 1.421 13.818 4.970 1.00 0.00 C ATOM 289 C GLY A 20 0.407 13.324 3.966 1.00 0.00 C ATOM 290 O GLY A 20 -0.477 14.065 3.545 1.00 0.00 O ATOM 0 H GLY A 20 3.260 12.824 5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.233 13.347 5.935 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.297 14.892 5.110 1.00 0.00 H new ATOM 294 N THR A 21 0.544 12.077 3.571 1.00 0.00 N ATOM 295 CA THR A 21 -0.379 11.465 2.658 1.00 0.00 C ATOM 296 C THR A 21 -0.924 10.200 3.288 1.00 0.00 C ATOM 297 O THR A 21 -0.192 9.459 3.946 1.00 0.00 O ATOM 298 CB THR A 21 0.297 11.101 1.328 1.00 0.00 C ATOM 299 OG1 THR A 21 1.403 11.987 1.089 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.685 11.205 0.172 1.00 0.00 C ATOM 0 H THR A 21 1.300 11.464 3.877 1.00 0.00 H new ATOM 0 HA THR A 21 -1.178 12.178 2.453 1.00 0.00 H new ATOM 0 HB THR A 21 0.650 10.072 1.396 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.833 11.751 0.241 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.181 10.942 -0.758 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.518 10.522 0.339 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.061 12.226 0.105 1.00 0.00 H new ATOM 308 N PRO A 22 -2.219 9.969 3.137 1.00 0.00 N ATOM 309 CA PRO A 22 -2.854 8.745 3.581 1.00 0.00 C ATOM 310 C PRO A 22 -2.438 7.559 2.727 1.00 0.00 C ATOM 311 O PRO A 22 -2.530 7.600 1.494 1.00 0.00 O ATOM 312 CB PRO A 22 -4.349 9.031 3.419 1.00 0.00 C ATOM 313 CG PRO A 22 -4.428 10.110 2.395 1.00 0.00 C ATOM 314 CD PRO A 22 -3.164 10.907 2.536 1.00 0.00 C ATOM 0 HA PRO A 22 -2.577 8.482 4.602 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.888 8.140 3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.794 9.349 4.362 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.515 9.691 1.393 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.305 10.737 2.556 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.809 11.267 1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.313 11.783 3.167 1.00 0.00 H new ATOM 322 N GLU A 23 -1.958 6.526 3.392 1.00 0.00 N ATOM 323 CA GLU A 23 -1.652 5.258 2.746 1.00 0.00 C ATOM 324 C GLU A 23 -2.848 4.790 1.916 1.00 0.00 C ATOM 325 O GLU A 23 -2.687 4.184 0.856 1.00 0.00 O ATOM 326 CB GLU A 23 -1.293 4.207 3.802 1.00 0.00 C ATOM 327 CG GLU A 23 -2.376 4.000 4.846 1.00 0.00 C ATOM 328 CD GLU A 23 -1.931 3.097 5.977 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.348 3.612 6.951 1.00 0.00 O ATOM 330 OE2 GLU A 23 -2.160 1.870 5.894 1.00 0.00 O ATOM 0 H GLU A 23 -1.768 6.539 4.394 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.799 5.394 2.082 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.093 3.258 3.305 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.371 4.506 4.301 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.672 4.967 5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.258 3.571 4.369 1.00 0.00 H new ATOM 337 N ALA A 24 -4.047 5.129 2.394 1.00 0.00 N ATOM 338 CA ALA A 24 -5.281 4.741 1.736 1.00 0.00 C ATOM 339 C ALA A 24 -5.402 5.389 0.363 1.00 0.00 C ATOM 340 O ALA A 24 -5.842 4.747 -0.588 1.00 0.00 O ATOM 341 CB ALA A 24 -6.483 5.091 2.606 1.00 0.00 C ATOM 0 H ALA A 24 -4.182 5.677 3.244 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.260 3.661 1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.400 4.793 2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.409 4.565 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.501 6.166 2.786 1.00 0.00 H new ATOM 347 N LEU A 25 -4.990 6.653 0.247 1.00 0.00 N ATOM 348 CA LEU A 25 -5.118 7.373 -1.000 1.00 0.00 C ATOM 349 C LEU A 25 -4.164 6.816 -2.047 1.00 0.00 C ATOM 350 O LEU A 25 -4.561 6.555 -3.184 1.00 0.00 O ATOM 351 CB LEU A 25 -4.856 8.857 -0.752 1.00 0.00 C ATOM 352 CG LEU A 25 -4.678 9.710 -2.000 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.941 9.699 -2.849 1.00 0.00 C ATOM 354 CD2 LEU A 25 -4.297 11.135 -1.620 1.00 0.00 C ATOM 0 H LEU A 25 -4.567 7.189 1.005 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.130 7.250 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.685 9.262 -0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.961 8.952 -0.138 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.870 9.283 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.789 10.315 -3.735 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.166 8.677 -3.153 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.773 10.097 -2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.173 11.732 -2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.083 11.570 -1.003 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.361 11.125 -1.061 1.00 0.00 H new ATOM 366 N CYS A 26 -2.914 6.610 -1.659 1.00 0.00 N ATOM 367 CA CYS A 26 -1.918 6.111 -2.590 1.00 0.00 C ATOM 368 C CYS A 26 -2.213 4.673 -2.996 1.00 0.00 C ATOM 369 O CYS A 26 -1.881 4.254 -4.102 1.00 0.00 O ATOM 370 CB CYS A 26 -0.525 6.211 -1.990 1.00 0.00 C ATOM 371 SG CYS A 26 0.807 5.951 -3.201 1.00 0.00 S ATOM 0 H CYS A 26 -2.569 6.779 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.961 6.733 -3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.404 7.194 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.428 5.475 -1.192 1.00 0.00 H new ATOM 376 N ALA A 27 -2.845 3.922 -2.105 1.00 0.00 N ATOM 377 CA ALA A 27 -3.227 2.548 -2.398 1.00 0.00 C ATOM 378 C ALA A 27 -4.102 2.482 -3.631 1.00 0.00 C ATOM 379 O ALA A 27 -3.864 1.700 -4.550 1.00 0.00 O ATOM 380 CB ALA A 27 -3.940 1.932 -1.207 1.00 0.00 C ATOM 0 H ALA A 27 -3.104 4.242 -1.172 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.320 1.977 -2.595 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.219 0.905 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.277 1.939 -0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.837 2.509 -0.981 1.00 0.00 H new ATOM 386 N THR A 28 -5.067 3.353 -3.651 1.00 0.00 N ATOM 387 CA THR A 28 -6.059 3.392 -4.711 1.00 0.00 C ATOM 388 C THR A 28 -5.444 3.802 -6.057 1.00 0.00 C ATOM 389 O THR A 28 -5.915 3.387 -7.115 1.00 0.00 O ATOM 390 CB THR A 28 -7.199 4.370 -4.345 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.758 4.019 -3.075 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.299 4.360 -5.393 1.00 0.00 C ATOM 0 H THR A 28 -5.198 4.065 -2.933 1.00 0.00 H new ATOM 0 HA THR A 28 -6.459 2.383 -4.815 1.00 0.00 H new ATOM 0 HB THR A 28 -6.772 5.372 -4.301 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.130 4.263 -2.363 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.084 5.059 -5.103 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.886 4.657 -6.357 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.718 3.357 -5.472 1.00 0.00 H new ATOM 400 N TYR A 29 -4.371 4.587 -6.015 1.00 0.00 N ATOM 401 CA TYR A 29 -3.825 5.187 -7.229 1.00 0.00 C ATOM 402 C TYR A 29 -2.578 4.449 -7.703 1.00 0.00 C ATOM 403 O TYR A 29 -2.340 4.300 -8.900 1.00 0.00 O ATOM 404 CB TYR A 29 -3.514 6.667 -6.973 1.00 0.00 C ATOM 405 CG TYR A 29 -3.108 7.448 -8.205 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.796 7.299 -9.399 1.00 0.00 C ATOM 407 CD2 TYR A 29 -2.044 8.342 -8.166 1.00 0.00 C ATOM 408 CE1 TYR A 29 -3.437 8.018 -10.524 1.00 0.00 C ATOM 409 CE2 TYR A 29 -1.681 9.067 -9.284 1.00 0.00 C ATOM 410 CZ TYR A 29 -2.379 8.903 -10.460 1.00 0.00 C ATOM 411 OH TYR A 29 -2.019 9.621 -11.575 1.00 0.00 O ATOM 0 H TYR A 29 -3.865 4.821 -5.161 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.570 5.106 -8.021 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.393 7.139 -6.533 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.714 6.734 -6.236 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.626 6.610 -9.451 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.492 8.472 -7.247 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.981 7.888 -11.448 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.854 9.759 -9.236 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.257 10.198 -11.360 1.00 0.00 H new ATOM 421 N THR A 30 -1.804 3.975 -6.752 1.00 0.00 N ATOM 422 CA THR A 30 -0.538 3.323 -7.030 1.00 0.00 C ATOM 423 C THR A 30 -0.708 1.814 -7.299 1.00 0.00 C ATOM 424 O THR A 30 0.147 1.185 -7.923 1.00 0.00 O ATOM 425 CB THR A 30 0.423 3.597 -5.850 1.00 0.00 C ATOM 426 OG1 THR A 30 0.905 4.944 -5.929 1.00 0.00 O ATOM 427 CG2 THR A 30 1.596 2.650 -5.813 1.00 0.00 C ATOM 0 H THR A 30 -2.033 4.030 -5.760 1.00 0.00 H new ATOM 0 HA THR A 30 -0.114 3.736 -7.945 1.00 0.00 H new ATOM 0 HB THR A 30 -0.146 3.441 -4.933 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.609 5.444 -5.140 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.233 2.893 -4.963 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.234 1.627 -5.714 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.169 2.745 -6.735 1.00 0.00 H new ATOM 435 N GLY A 31 -1.829 1.245 -6.861 1.00 0.00 N ATOM 436 CA GLY A 31 -2.095 -0.166 -7.116 1.00 0.00 C ATOM 437 C GLY A 31 -1.803 -1.035 -5.909 1.00 0.00 C ATOM 438 O GLY A 31 -1.506 -2.223 -6.033 1.00 0.00 O ATOM 0 H GLY A 31 -2.556 1.731 -6.336 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.138 -0.290 -7.406 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.488 -0.501 -7.957 1.00 0.00 H new ATOM 442 N CYS A 32 -1.887 -0.427 -4.741 1.00 0.00 N ATOM 443 CA CYS A 32 -1.661 -1.107 -3.482 1.00 0.00 C ATOM 444 C CYS A 32 -3.011 -1.394 -2.829 1.00 0.00 C ATOM 445 O CYS A 32 -4.015 -0.781 -3.195 1.00 0.00 O ATOM 446 CB CYS A 32 -0.801 -0.217 -2.587 1.00 0.00 C ATOM 447 SG CYS A 32 0.063 -1.095 -1.260 1.00 0.00 S ATOM 0 H CYS A 32 -2.116 0.562 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.140 -2.051 -3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.064 0.295 -3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.435 0.551 -2.144 1.00 0.00 H new ATOM 452 N ILE A 33 -3.061 -2.314 -1.876 1.00 0.00 N ATOM 453 CA ILE A 33 -4.347 -2.699 -1.302 1.00 0.00 C ATOM 454 C ILE A 33 -4.492 -2.270 0.155 1.00 0.00 C ATOM 455 O ILE A 33 -3.545 -2.344 0.942 1.00 0.00 O ATOM 456 CB ILE A 33 -4.606 -4.221 -1.406 1.00 0.00 C ATOM 457 CG1 ILE A 33 -3.596 -5.006 -0.561 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.547 -4.668 -2.861 1.00 0.00 C ATOM 459 CD1 ILE A 33 -3.983 -6.454 -0.344 1.00 0.00 C ATOM 0 H ILE A 33 -2.250 -2.798 -1.490 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.092 -2.171 -1.897 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.604 -4.426 -1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.621 -4.968 -1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.488 -4.518 0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.731 -5.741 -2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.306 -4.138 -3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.561 -4.446 -3.270 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.223 -6.947 0.262 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.943 -6.501 0.170 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.062 -6.958 -1.307 1.00 0.00 H new ATOM 471 N ILE A 34 -5.696 -1.827 0.498 1.00 0.00 N ATOM 472 CA ILE A 34 -6.029 -1.442 1.859 1.00 0.00 C ATOM 473 C ILE A 34 -6.761 -2.570 2.560 1.00 0.00 C ATOM 474 O ILE A 34 -7.695 -3.150 2.010 1.00 0.00 O ATOM 475 CB ILE A 34 -6.909 -0.173 1.888 1.00 0.00 C ATOM 476 CG1 ILE A 34 -6.100 1.039 1.457 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.506 0.065 3.269 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.898 1.301 2.335 1.00 0.00 C ATOM 0 H ILE A 34 -6.467 -1.726 -0.162 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.094 -1.229 2.377 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.731 -0.326 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.766 0.897 0.429 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.744 1.918 1.464 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.119 0.966 3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.124 -0.788 3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.703 0.187 3.996 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.366 2.180 1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.227 1.475 3.360 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.233 0.438 2.309 1.00 0.00 H new ATOM 490 N ILE A 35 -6.331 -2.873 3.771 1.00 0.00 N ATOM 491 CA ILE A 35 -6.962 -3.916 4.565 1.00 0.00 C ATOM 492 C ILE A 35 -7.012 -3.504 6.033 1.00 0.00 C ATOM 493 O ILE A 35 -6.257 -2.629 6.462 1.00 0.00 O ATOM 494 CB ILE A 35 -6.230 -5.280 4.454 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.767 -5.142 4.878 1.00 0.00 C ATOM 496 CG2 ILE A 35 -6.333 -5.854 3.043 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.051 -6.469 4.991 1.00 0.00 C ATOM 0 H ILE A 35 -5.545 -2.411 4.229 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.969 -4.041 4.167 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.721 -5.978 5.131 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.244 -4.515 4.156 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.721 -4.629 5.839 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.810 -6.809 3.000 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.382 -6.003 2.786 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.881 -5.160 2.334 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.018 -6.300 5.295 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.551 -7.090 5.734 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.067 -6.974 4.025 1.00 0.00 H new ATOM 509 N PRO A 36 -7.908 -4.124 6.819 1.00 0.00 N ATOM 510 CA PRO A 36 -7.998 -3.881 8.265 1.00 0.00 C ATOM 511 C PRO A 36 -6.808 -4.475 9.015 1.00 0.00 C ATOM 512 O PRO A 36 -6.554 -4.145 10.173 1.00 0.00 O ATOM 513 CB PRO A 36 -9.297 -4.588 8.666 1.00 0.00 C ATOM 514 CG PRO A 36 -9.487 -5.648 7.638 1.00 0.00 C ATOM 515 CD PRO A 36 -8.919 -5.096 6.360 1.00 0.00 C ATOM 0 HA PRO A 36 -7.991 -2.818 8.507 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.222 -5.016 9.666 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.137 -3.894 8.678 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.976 -6.567 7.927 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.543 -5.893 7.521 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.472 -5.880 5.749 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.688 -4.618 5.753 1.00 0.00 H new ATOM 523 N GLY A 37 -6.091 -5.364 8.345 1.00 0.00 N ATOM 524 CA GLY A 37 -4.893 -5.932 8.917 1.00 0.00 C ATOM 525 C GLY A 37 -5.039 -7.397 9.244 1.00 0.00 C ATOM 526 O GLY A 37 -6.006 -7.813 9.882 1.00 0.00 O ATOM 0 H GLY A 37 -6.321 -5.702 7.411 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.066 -5.801 8.220 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.635 -5.386 9.824 1.00 0.00 H new ATOM 530 N ALA A 38 -4.071 -8.177 8.792 1.00 0.00 N ATOM 531 CA ALA A 38 -4.018 -9.601 9.077 1.00 0.00 C ATOM 532 C ALA A 38 -2.638 -10.149 8.739 1.00 0.00 C ATOM 533 O ALA A 38 -1.753 -10.186 9.590 1.00 0.00 O ATOM 534 CB ALA A 38 -5.094 -10.356 8.310 1.00 0.00 C ATOM 0 H ALA A 38 -3.299 -7.840 8.217 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.206 -9.744 10.141 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.029 -11.419 8.544 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.076 -9.981 8.597 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.948 -10.210 7.240 1.00 0.00 H new ATOM 540 N THR A 39 -2.455 -10.547 7.488 1.00 0.00 N ATOM 541 CA THR A 39 -1.173 -11.090 7.041 1.00 0.00 C ATOM 542 C THR A 39 -0.812 -10.617 5.632 1.00 0.00 C ATOM 543 O THR A 39 0.344 -10.690 5.216 1.00 0.00 O ATOM 544 CB THR A 39 -1.203 -12.635 7.070 1.00 0.00 C ATOM 545 OG1 THR A 39 -1.752 -13.094 8.313 1.00 0.00 O ATOM 546 CG2 THR A 39 0.189 -13.218 6.886 1.00 0.00 C ATOM 0 H THR A 39 -3.173 -10.506 6.764 1.00 0.00 H new ATOM 0 HA THR A 39 -0.412 -10.722 7.729 1.00 0.00 H new ATOM 0 HB THR A 39 -1.830 -12.971 6.244 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.768 -14.074 8.321 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.134 -14.306 6.911 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.594 -12.897 5.926 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.839 -12.869 7.689 1.00 0.00 H new ATOM 554 N CYS A 40 -1.810 -10.084 4.943 1.00 0.00 N ATOM 555 CA CYS A 40 -1.718 -9.739 3.522 1.00 0.00 C ATOM 556 C CYS A 40 -1.526 -10.986 2.652 1.00 0.00 C ATOM 557 O CYS A 40 -0.798 -11.909 3.013 1.00 0.00 O ATOM 558 CB CYS A 40 -0.603 -8.721 3.265 1.00 0.00 C ATOM 559 SG CYS A 40 -0.941 -7.067 3.958 1.00 0.00 S ATOM 0 H CYS A 40 -2.719 -9.874 5.355 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.665 -9.278 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.327 -9.100 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.448 -8.629 2.190 1.00 0.00 H new ATOM 564 N PRO A 41 -2.203 -11.034 1.493 1.00 0.00 N ATOM 565 CA PRO A 41 -2.144 -12.182 0.582 1.00 0.00 C ATOM 566 C PRO A 41 -0.754 -12.385 -0.012 1.00 0.00 C ATOM 567 O PRO A 41 0.030 -11.447 -0.106 1.00 0.00 O ATOM 568 CB PRO A 41 -3.141 -11.833 -0.526 1.00 0.00 C ATOM 569 CG PRO A 41 -3.952 -10.701 0.003 1.00 0.00 C ATOM 570 CD PRO A 41 -3.076 -9.973 0.977 1.00 0.00 C ATOM 0 HA PRO A 41 -2.377 -13.111 1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.624 -11.549 -1.443 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.773 -12.688 -0.768 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.269 -10.040 -0.804 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.856 -11.065 0.491 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.505 -9.181 0.493 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.657 -9.506 1.772 1.00 0.00 H new ATOM 578 N GLY A 42 -0.482 -13.610 -0.440 1.00 0.00 N ATOM 579 CA GLY A 42 0.842 -13.984 -0.916 1.00 0.00 C ATOM 580 C GLY A 42 1.331 -13.172 -2.105 1.00 0.00 C ATOM 581 O GLY A 42 2.537 -13.004 -2.283 1.00 0.00 O ATOM 0 H GLY A 42 -1.166 -14.366 -0.467 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.554 -13.874 -0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.832 -15.039 -1.190 1.00 0.00 H new ATOM 585 N ASP A 43 0.405 -12.667 -2.913 1.00 0.00 N ATOM 586 CA ASP A 43 0.761 -11.925 -4.119 1.00 0.00 C ATOM 587 C ASP A 43 0.783 -10.436 -3.827 1.00 0.00 C ATOM 588 O ASP A 43 1.576 -9.681 -4.384 1.00 0.00 O ATOM 589 CB ASP A 43 -0.249 -12.225 -5.232 1.00 0.00 C ATOM 590 CG ASP A 43 0.029 -11.470 -6.520 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.894 -11.919 -7.300 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.640 -10.447 -6.766 1.00 0.00 O ATOM 0 H ASP A 43 -0.599 -12.758 -2.755 1.00 0.00 H new ATOM 0 HA ASP A 43 1.754 -12.235 -4.446 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.243 -13.295 -5.439 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.250 -11.974 -4.881 1.00 0.00 H new ATOM 597 N TYR A 44 -0.075 -10.029 -2.906 1.00 0.00 N ATOM 598 CA TYR A 44 -0.261 -8.621 -2.607 1.00 0.00 C ATOM 599 C TYR A 44 0.659 -8.178 -1.483 1.00 0.00 C ATOM 600 O TYR A 44 0.752 -6.995 -1.167 1.00 0.00 O ATOM 601 CB TYR A 44 -1.718 -8.358 -2.242 1.00 0.00 C ATOM 602 CG TYR A 44 -2.686 -8.763 -3.333 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.341 -8.631 -4.668 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.943 -9.263 -3.029 1.00 0.00 C ATOM 605 CE1 TYR A 44 -3.220 -8.982 -5.672 1.00 0.00 C ATOM 606 CE2 TYR A 44 -4.830 -9.623 -4.025 1.00 0.00 C ATOM 607 CZ TYR A 44 -4.463 -9.478 -5.347 1.00 0.00 C ATOM 608 OH TYR A 44 -5.342 -9.826 -6.347 1.00 0.00 O ATOM 0 H TYR A 44 -0.655 -10.658 -2.351 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.007 -8.041 -3.494 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.961 -8.901 -1.329 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.846 -7.297 -2.026 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.366 -8.246 -4.928 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.234 -9.373 -1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.935 -8.868 -6.707 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.804 -10.015 -3.771 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.174 -10.159 -5.950 1.00 0.00 H new ATOM 618 N ALA A 45 1.324 -9.142 -0.875 1.00 0.00 N ATOM 619 CA ALA A 45 2.324 -8.863 0.144 1.00 0.00 C ATOM 620 C ALA A 45 3.710 -9.092 -0.427 1.00 0.00 C ATOM 621 O ALA A 45 4.644 -9.451 0.290 1.00 0.00 O ATOM 622 CB ALA A 45 2.098 -9.736 1.367 1.00 0.00 C ATOM 0 H ALA A 45 1.190 -10.134 -1.070 1.00 0.00 H new ATOM 0 HA ALA A 45 2.236 -7.821 0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.856 -9.513 2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.109 -9.536 1.779 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.167 -10.786 1.082 1.00 0.00 H new ATOM 628 N ASN A 46 3.830 -8.866 -1.725 1.00 0.00 N ATOM 629 CA ASN A 46 5.076 -9.094 -2.430 1.00 0.00 C ATOM 630 C ASN A 46 5.996 -7.900 -2.257 1.00 0.00 C ATOM 631 O ASN A 46 6.863 -7.938 -1.362 1.00 0.00 O ATOM 632 CB ASN A 46 4.811 -9.338 -3.918 1.00 0.00 C ATOM 633 CG ASN A 46 6.079 -9.620 -4.699 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.477 -10.774 -4.866 1.00 0.00 O ATOM 635 ND2 ASN A 46 6.735 -8.568 -5.167 1.00 0.00 N ATOM 636 OXT ASN A 46 5.837 -6.917 -3.010 1.00 0.00 O ATOM 0 H ASN A 46 3.072 -8.522 -2.314 1.00 0.00 H new ATOM 0 HA ASN A 46 5.556 -9.978 -2.011 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.127 -10.179 -4.028 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.314 -8.466 -4.342 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.603 -8.698 -5.687 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.372 -7.628 -5.007 1.00 0.00 H new