USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 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 GLY N :NH3+ -160:sc= 1.02 (180deg=0.366) USER MOD Single : A 5 GLN : amide:sc= -1.45 X(o=-1.4,f=-1.5) USER MOD Single : A 8 SER OG : rot 83:sc= 1.2 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.026 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 19 ASN : amide:sc= -0.782 X(o=-0.78,f=-0.78) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 150:sc= 0 USER MOD Single : A 36 SER OG : rot -23:sc= 1.23 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -8:sc= -0.23 USER MOD Single : A 45 SER OG : rot 81:sc= 0.382 USER MOD Single : A 46 GLN : amide:sc= -0.184 K(o=-0.18,f=-1) USER MOD Single : A 48 TYR OH : rot -97:sc= 0.226 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.898 -6.522 -3.350 1.00 0.00 N ATOM 2 CA GLY A 1 -7.989 -6.914 -1.934 1.00 0.00 C ATOM 3 C GLY A 1 -8.051 -5.681 -1.063 1.00 0.00 C ATOM 4 O GLY A 1 -8.392 -4.612 -1.558 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.192 -7.319 -3.950 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.521 -5.708 -3.526 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.917 -6.262 -3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.875 -7.528 -1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.126 -7.521 -1.659 1.00 0.00 H new ATOM 10 N GLU A 2 -7.753 -5.812 0.228 1.00 0.00 N ATOM 11 CA GLU A 2 -7.853 -4.742 1.220 1.00 0.00 C ATOM 12 C GLU A 2 -7.069 -3.488 0.837 1.00 0.00 C ATOM 13 O GLU A 2 -7.517 -2.376 1.119 1.00 0.00 O ATOM 14 CB GLU A 2 -7.451 -5.247 2.614 1.00 0.00 C ATOM 15 CG GLU A 2 -6.019 -5.792 2.673 1.00 0.00 C ATOM 16 CD GLU A 2 -5.904 -7.010 3.596 1.00 0.00 C ATOM 17 OE1 GLU A 2 -6.233 -8.129 3.135 1.00 0.00 O ATOM 18 OE2 GLU A 2 -5.517 -6.872 4.775 1.00 0.00 O ATOM 0 H GLU A 2 -7.425 -6.692 0.625 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.901 -4.444 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.552 -4.432 3.331 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.143 -6.030 2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.694 -6.066 1.669 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.347 -5.008 3.022 1.00 0.00 H new ATOM 25 N CYS A 3 -5.920 -3.639 0.176 1.00 0.00 N ATOM 26 CA CYS A 3 -5.152 -2.465 -0.196 1.00 0.00 C ATOM 27 C CYS A 3 -5.841 -1.745 -1.366 1.00 0.00 C ATOM 28 O CYS A 3 -6.032 -0.528 -1.320 1.00 0.00 O ATOM 29 CB CYS A 3 -3.700 -2.849 -0.483 1.00 0.00 C ATOM 30 SG CYS A 3 -2.696 -1.426 -0.973 1.00 0.00 S ATOM 0 H CYS A 3 -5.517 -4.534 -0.102 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.119 -1.757 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.266 -3.308 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.674 -3.598 -1.274 1.00 0.00 H new ATOM 35 N GLU A 4 -6.276 -2.490 -2.390 1.00 0.00 N ATOM 36 CA GLU A 4 -7.040 -1.936 -3.509 1.00 0.00 C ATOM 37 C GLU A 4 -8.401 -1.378 -3.064 1.00 0.00 C ATOM 38 O GLU A 4 -8.906 -0.456 -3.714 1.00 0.00 O ATOM 39 CB GLU A 4 -7.281 -2.998 -4.595 1.00 0.00 C ATOM 40 CG GLU A 4 -6.003 -3.471 -5.296 1.00 0.00 C ATOM 41 CD GLU A 4 -6.315 -4.314 -6.537 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.858 -3.755 -7.521 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.029 -5.536 -6.513 1.00 0.00 O ATOM 0 H GLU A 4 -6.107 -3.493 -2.464 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.439 -1.120 -3.911 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.776 -3.858 -4.144 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.964 -2.592 -5.341 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.405 -2.606 -5.584 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.402 -4.056 -4.600 1.00 0.00 H new ATOM 50 N GLN A 5 -8.991 -1.922 -1.991 1.00 0.00 N ATOM 51 CA GLN A 5 -10.213 -1.441 -1.358 1.00 0.00 C ATOM 52 C GLN A 5 -9.945 -0.032 -0.848 1.00 0.00 C ATOM 53 O GLN A 5 -10.666 0.884 -1.223 1.00 0.00 O ATOM 54 CB GLN A 5 -10.649 -2.394 -0.223 1.00 0.00 C ATOM 55 CG GLN A 5 -12.014 -2.089 0.420 1.00 0.00 C ATOM 56 CD GLN A 5 -12.091 -0.744 1.155 1.00 0.00 C ATOM 57 OE1 GLN A 5 -11.274 -0.431 2.021 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.056 0.083 0.801 1.00 0.00 N ATOM 0 H GLN A 5 -8.608 -2.745 -1.525 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.036 -1.417 -2.072 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.673 -3.410 -0.616 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.888 -2.372 0.557 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.778 -2.107 -0.357 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.255 -2.886 1.123 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.725 -0.192 0.082 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.133 0.997 1.247 1.00 0.00 H new ATOM 67 N CYS A 6 -8.898 0.140 -0.034 1.00 0.00 N ATOM 68 CA CYS A 6 -8.548 1.429 0.540 1.00 0.00 C ATOM 69 C CYS A 6 -8.374 2.466 -0.567 1.00 0.00 C ATOM 70 O CYS A 6 -8.920 3.564 -0.484 1.00 0.00 O ATOM 71 CB CYS A 6 -7.282 1.275 1.388 1.00 0.00 C ATOM 72 SG CYS A 6 -7.067 2.580 2.626 1.00 0.00 S ATOM 0 H CYS A 6 -8.272 -0.617 0.242 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.350 1.782 1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.310 0.309 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.414 1.266 0.729 1.00 0.00 H new ATOM 77 N PHE A 7 -7.666 2.094 -1.637 1.00 0.00 N ATOM 78 CA PHE A 7 -7.529 2.902 -2.842 1.00 0.00 C ATOM 79 C PHE A 7 -8.891 3.270 -3.440 1.00 0.00 C ATOM 80 O PHE A 7 -9.136 4.442 -3.717 1.00 0.00 O ATOM 81 CB PHE A 7 -6.634 2.165 -3.848 1.00 0.00 C ATOM 82 CG PHE A 7 -5.342 2.887 -4.161 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.457 3.239 -3.124 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.021 3.208 -5.493 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.267 3.912 -3.425 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.829 3.891 -5.791 1.00 0.00 C ATOM 87 CZ PHE A 7 -2.954 4.251 -4.753 1.00 0.00 C ATOM 0 H PHE A 7 -7.165 1.207 -1.686 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.053 3.847 -2.582 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.400 1.176 -3.455 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.190 2.017 -4.774 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.695 2.991 -2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.694 2.928 -6.290 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.584 4.173 -2.630 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.587 4.138 -6.814 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.043 4.787 -4.974 1.00 0.00 H new ATOM 97 N SER A 8 -9.796 2.300 -3.590 1.00 0.00 N ATOM 98 CA SER A 8 -11.147 2.513 -4.108 1.00 0.00 C ATOM 99 C SER A 8 -12.011 3.379 -3.178 1.00 0.00 C ATOM 100 O SER A 8 -13.059 3.873 -3.608 1.00 0.00 O ATOM 101 CB SER A 8 -11.827 1.163 -4.351 1.00 0.00 C ATOM 102 OG SER A 8 -11.053 0.357 -5.220 1.00 0.00 O ATOM 0 H SER A 8 -9.606 1.327 -3.350 1.00 0.00 H new ATOM 0 HA SER A 8 -11.050 3.057 -5.047 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.970 0.647 -3.401 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.816 1.322 -4.780 1.00 0.00 H new ATOM 0 HG SER A 8 -10.352 -0.097 -4.707 1.00 0.00 H new ATOM 108 N ASP A 9 -11.580 3.607 -1.937 1.00 0.00 N ATOM 109 CA ASP A 9 -12.186 4.542 -0.995 1.00 0.00 C ATOM 110 C ASP A 9 -11.307 5.799 -0.889 1.00 0.00 C ATOM 111 O ASP A 9 -11.208 6.456 0.153 1.00 0.00 O ATOM 112 CB ASP A 9 -12.476 3.813 0.335 1.00 0.00 C ATOM 113 CG ASP A 9 -13.982 3.759 0.570 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.569 4.811 0.896 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.608 2.705 0.310 1.00 0.00 O ATOM 0 H ASP A 9 -10.769 3.126 -1.548 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.156 4.900 -1.340 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.066 2.804 0.305 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.987 4.331 1.160 1.00 0.00 H new ATOM 120 N GLY A 10 -10.732 6.201 -2.028 1.00 0.00 N ATOM 121 CA GLY A 10 -9.962 7.420 -2.218 1.00 0.00 C ATOM 122 C GLY A 10 -8.533 7.354 -1.688 1.00 0.00 C ATOM 123 O GLY A 10 -7.886 8.397 -1.593 1.00 0.00 O ATOM 0 H GLY A 10 -10.799 5.650 -2.884 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.931 7.653 -3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.481 8.243 -1.726 1.00 0.00 H new ATOM 127 N GLY A 11 -8.042 6.167 -1.325 1.00 0.00 N ATOM 128 CA GLY A 11 -6.687 5.958 -0.853 1.00 0.00 C ATOM 129 C GLY A 11 -5.660 6.476 -1.856 1.00 0.00 C ATOM 130 O GLY A 11 -5.832 6.321 -3.068 1.00 0.00 O ATOM 0 H GLY A 11 -8.594 5.310 -1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.551 6.464 0.103 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.522 4.895 -0.677 1.00 0.00 H new ATOM 134 N ASP A 12 -4.598 7.089 -1.336 1.00 0.00 N ATOM 135 CA ASP A 12 -3.467 7.673 -2.047 1.00 0.00 C ATOM 136 C ASP A 12 -2.180 6.942 -1.655 1.00 0.00 C ATOM 137 O ASP A 12 -1.551 6.308 -2.497 1.00 0.00 O ATOM 138 CB ASP A 12 -3.322 9.191 -1.743 1.00 0.00 C ATOM 139 CG ASP A 12 -3.655 9.667 -0.313 1.00 0.00 C ATOM 140 OD1 ASP A 12 -3.556 8.877 0.660 1.00 0.00 O ATOM 141 OD2 ASP A 12 -3.997 10.859 -0.160 1.00 0.00 O ATOM 0 H ASP A 12 -4.501 7.198 -0.326 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.647 7.561 -3.116 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.295 9.481 -1.963 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.963 9.736 -2.436 1.00 0.00 H new ATOM 146 N CYS A 13 -1.791 7.043 -0.388 1.00 0.00 N ATOM 147 CA CYS A 13 -1.140 6.053 0.459 1.00 0.00 C ATOM 148 C CYS A 13 -1.183 6.536 1.919 1.00 0.00 C ATOM 149 O CYS A 13 -1.254 5.741 2.863 1.00 0.00 O ATOM 150 CB CYS A 13 0.281 5.802 -0.039 1.00 0.00 C ATOM 151 SG CYS A 13 1.699 6.113 1.059 1.00 0.00 S ATOM 0 H CYS A 13 -1.941 7.913 0.123 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.665 5.099 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.335 4.759 -0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.423 6.410 -0.932 1.00 0.00 H new ATOM 156 N THR A 14 -1.184 7.859 2.105 1.00 0.00 N ATOM 157 CA THR A 14 -1.207 8.545 3.379 1.00 0.00 C ATOM 158 C THR A 14 -2.515 8.257 4.135 1.00 0.00 C ATOM 159 O THR A 14 -2.461 7.898 5.314 1.00 0.00 O ATOM 160 CB THR A 14 -0.958 10.049 3.130 1.00 0.00 C ATOM 161 OG1 THR A 14 0.028 10.240 2.127 1.00 0.00 O ATOM 162 CG2 THR A 14 -0.473 10.754 4.393 1.00 0.00 C ATOM 0 H THR A 14 -1.168 8.508 1.318 1.00 0.00 H new ATOM 0 HA THR A 14 -0.413 8.176 4.028 1.00 0.00 H new ATOM 0 HB THR A 14 -1.912 10.471 2.814 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.168 11.199 1.985 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.308 11.810 4.180 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.224 10.655 5.176 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.461 10.301 4.727 1.00 0.00 H new ATOM 170 N THR A 15 -3.678 8.368 3.480 1.00 0.00 N ATOM 171 CA THR A 15 -5.003 8.087 4.047 1.00 0.00 C ATOM 172 C THR A 15 -5.311 6.564 4.060 1.00 0.00 C ATOM 173 O THR A 15 -6.439 6.146 3.811 1.00 0.00 O ATOM 174 CB THR A 15 -6.023 8.989 3.280 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.117 9.367 4.094 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.643 8.523 1.958 1.00 0.00 C ATOM 0 H THR A 15 -3.723 8.667 2.506 1.00 0.00 H new ATOM 0 HA THR A 15 -5.066 8.345 5.104 1.00 0.00 H new ATOM 0 HB THR A 15 -5.336 9.792 3.014 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.730 9.931 3.577 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.323 9.289 1.585 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.853 8.352 1.226 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.194 7.597 2.121 1.00 0.00 H new ATOM 184 N CYS A 16 -4.317 5.711 4.334 1.00 0.00 N ATOM 185 CA CYS A 16 -4.388 4.244 4.310 1.00 0.00 C ATOM 186 C CYS A 16 -3.279 3.685 5.190 1.00 0.00 C ATOM 187 O CYS A 16 -3.523 2.680 5.845 1.00 0.00 O ATOM 188 CB CYS A 16 -4.234 3.695 2.881 1.00 0.00 C ATOM 189 SG CYS A 16 -5.693 3.822 1.806 1.00 0.00 S ATOM 0 H CYS A 16 -3.388 6.044 4.593 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.366 3.938 4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.409 4.220 2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.949 2.645 2.947 1.00 0.00 H new ATOM 194 N PHE A 17 -2.061 4.247 5.233 1.00 0.00 N ATOM 195 CA PHE A 17 -0.994 3.629 6.032 1.00 0.00 C ATOM 196 C PHE A 17 -1.370 3.512 7.515 1.00 0.00 C ATOM 197 O PHE A 17 -1.082 2.479 8.131 1.00 0.00 O ATOM 198 CB PHE A 17 0.357 4.326 5.853 1.00 0.00 C ATOM 199 CG PHE A 17 1.472 3.602 6.595 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.702 2.240 6.322 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.225 4.242 7.601 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.666 1.517 7.042 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.211 3.520 8.303 1.00 0.00 C ATOM 204 CZ PHE A 17 3.429 2.161 8.021 1.00 0.00 C ATOM 0 H PHE A 17 -1.796 5.100 4.741 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.882 2.616 5.645 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.601 4.378 4.792 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.287 5.352 6.214 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.130 1.746 5.550 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.047 5.282 7.833 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.818 0.467 6.841 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.801 4.013 9.061 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.187 1.613 8.561 1.00 0.00 H new ATOM 214 N ASN A 18 -2.060 4.524 8.061 1.00 0.00 N ATOM 215 CA ASN A 18 -2.512 4.572 9.456 1.00 0.00 C ATOM 216 C ASN A 18 -1.358 4.321 10.432 1.00 0.00 C ATOM 217 O ASN A 18 -1.478 3.624 11.440 1.00 0.00 O ATOM 218 CB ASN A 18 -3.602 3.531 9.679 1.00 0.00 C ATOM 219 CG ASN A 18 -4.554 3.944 10.799 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.168 4.535 11.807 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.833 3.671 10.627 1.00 0.00 N ATOM 0 H ASN A 18 -2.325 5.353 7.529 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.905 5.571 9.646 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.165 3.389 8.756 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.145 2.572 9.924 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.514 3.950 11.334 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.141 3.181 9.787 1.00 0.00 H new ATOM 228 N ASN A 19 -0.175 4.783 10.061 1.00 0.00 N ATOM 229 CA ASN A 19 1.062 4.588 10.783 1.00 0.00 C ATOM 230 C ASN A 19 1.488 3.130 11.042 1.00 0.00 C ATOM 231 O ASN A 19 2.420 2.884 11.806 1.00 0.00 O ATOM 232 CB ASN A 19 1.111 5.544 11.983 1.00 0.00 C ATOM 233 CG ASN A 19 2.398 5.450 12.783 1.00 0.00 C ATOM 234 OD1 ASN A 19 2.385 5.121 13.965 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.534 5.748 12.180 1.00 0.00 N ATOM 0 H ASN A 19 -0.050 5.329 9.208 1.00 0.00 H new ATOM 0 HA ASN A 19 1.875 4.868 10.114 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.988 6.567 11.627 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.268 5.332 12.641 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.412 5.706 12.697 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.533 6.020 11.197 1.00 0.00 H new ATOM 242 N GLY A 20 0.905 2.164 10.330 1.00 0.00 N ATOM 243 CA GLY A 20 1.343 0.783 10.338 1.00 0.00 C ATOM 244 C GLY A 20 0.312 -0.186 10.894 1.00 0.00 C ATOM 245 O GLY A 20 0.669 -1.289 11.310 1.00 0.00 O ATOM 0 H GLY A 20 0.102 2.331 9.724 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.595 0.486 9.320 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.256 0.705 10.928 1.00 0.00 H new ATOM 249 N THR A 21 -0.963 0.194 10.875 1.00 0.00 N ATOM 250 CA THR A 21 -2.071 -0.672 11.261 1.00 0.00 C ATOM 251 C THR A 21 -3.172 -0.672 10.176 1.00 0.00 C ATOM 252 O THR A 21 -4.194 -1.341 10.321 1.00 0.00 O ATOM 253 CB THR A 21 -2.475 -0.330 12.706 1.00 0.00 C ATOM 254 OG1 THR A 21 -3.071 -1.419 13.385 1.00 0.00 O ATOM 255 CG2 THR A 21 -3.421 0.849 12.699 1.00 0.00 C ATOM 0 H THR A 21 -1.259 1.127 10.586 1.00 0.00 H new ATOM 0 HA THR A 21 -1.793 -1.725 11.297 1.00 0.00 H new ATOM 0 HB THR A 21 -1.561 -0.083 13.246 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.306 -1.147 14.297 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.708 1.092 13.722 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.927 1.709 12.247 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.311 0.598 12.123 1.00 0.00 H new ATOM 263 N GLY A 22 -2.980 0.055 9.070 1.00 0.00 N ATOM 264 CA GLY A 22 -3.946 0.108 7.982 1.00 0.00 C ATOM 265 C GLY A 22 -3.801 -1.069 7.008 1.00 0.00 C ATOM 266 O GLY A 22 -2.960 -1.947 7.220 1.00 0.00 O ATOM 0 H GLY A 22 -2.147 0.622 8.910 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.954 0.111 8.396 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.823 1.044 7.437 1.00 0.00 H new ATOM 270 N PRO A 23 -4.599 -1.093 5.927 1.00 0.00 N ATOM 271 CA PRO A 23 -4.785 -2.283 5.107 1.00 0.00 C ATOM 272 C PRO A 23 -3.533 -2.681 4.321 1.00 0.00 C ATOM 273 O PRO A 23 -3.135 -3.846 4.344 1.00 0.00 O ATOM 274 CB PRO A 23 -5.979 -1.972 4.202 1.00 0.00 C ATOM 275 CG PRO A 23 -6.085 -0.447 4.168 1.00 0.00 C ATOM 276 CD PRO A 23 -5.357 0.040 5.409 1.00 0.00 C ATOM 0 HA PRO A 23 -4.975 -3.157 5.730 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.828 -2.377 3.201 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.893 -2.420 4.592 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.631 -0.042 3.263 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.127 -0.126 4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.694 0.870 5.167 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.065 0.404 6.154 1.00 0.00 H new ATOM 284 N CYS A 24 -2.888 -1.733 3.638 1.00 0.00 N ATOM 285 CA CYS A 24 -1.699 -1.996 2.833 1.00 0.00 C ATOM 286 C CYS A 24 -0.423 -2.105 3.686 1.00 0.00 C ATOM 287 O CYS A 24 0.647 -2.318 3.134 1.00 0.00 O ATOM 288 CB CYS A 24 -1.537 -0.901 1.759 1.00 0.00 C ATOM 289 SG CYS A 24 -1.004 -1.532 0.152 1.00 0.00 S ATOM 0 H CYS A 24 -3.180 -0.756 3.630 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.840 -2.963 2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.487 -0.380 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.813 -0.166 2.109 1.00 0.00 H new ATOM 294 N ALA A 25 -0.487 -1.927 5.010 1.00 0.00 N ATOM 295 CA ALA A 25 0.657 -1.566 5.844 1.00 0.00 C ATOM 296 C ALA A 25 1.842 -2.532 5.744 1.00 0.00 C ATOM 297 O ALA A 25 2.985 -2.074 5.717 1.00 0.00 O ATOM 298 CB ALA A 25 0.188 -1.422 7.290 1.00 0.00 C ATOM 0 H ALA A 25 -1.353 -2.033 5.539 1.00 0.00 H new ATOM 0 HA ALA A 25 1.040 -0.618 5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.034 -1.153 7.922 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.572 -0.643 7.350 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.233 -2.367 7.632 1.00 0.00 H new ATOM 304 N ASN A 26 1.624 -3.849 5.663 1.00 0.00 N ATOM 305 CA ASN A 26 2.765 -4.773 5.599 1.00 0.00 C ATOM 306 C ASN A 26 3.472 -4.718 4.241 1.00 0.00 C ATOM 307 O ASN A 26 4.623 -5.141 4.129 1.00 0.00 O ATOM 308 CB ASN A 26 2.370 -6.217 5.930 1.00 0.00 C ATOM 309 CG ASN A 26 1.905 -6.362 7.371 1.00 0.00 C ATOM 310 OD1 ASN A 26 2.707 -6.523 8.288 1.00 0.00 O ATOM 311 ND2 ASN A 26 0.613 -6.251 7.622 1.00 0.00 N ATOM 0 H ASN A 26 0.704 -4.289 5.641 1.00 0.00 H new ATOM 0 HA ASN A 26 3.464 -4.435 6.364 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.575 -6.539 5.258 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.221 -6.875 5.755 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.274 -6.299 8.583 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.046 -6.118 6.855 1.00 0.00 H new ATOM 318 N CYS A 27 2.840 -4.120 3.226 1.00 0.00 N ATOM 319 CA CYS A 27 3.451 -3.827 1.932 1.00 0.00 C ATOM 320 C CYS A 27 4.486 -2.699 2.031 1.00 0.00 C ATOM 321 O CYS A 27 4.943 -2.247 0.992 1.00 0.00 O ATOM 322 CB CYS A 27 2.381 -3.610 0.852 1.00 0.00 C ATOM 323 SG CYS A 27 1.387 -5.123 0.702 1.00 0.00 S ATOM 0 H CYS A 27 1.867 -3.821 3.286 1.00 0.00 H new ATOM 0 HA CYS A 27 4.020 -4.700 1.613 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.745 -2.765 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.851 -3.371 -0.102 1.00 0.00 H new ATOM 328 N LEU A 28 4.837 -2.206 3.230 1.00 0.00 N ATOM 329 CA LEU A 28 5.674 -1.024 3.421 1.00 0.00 C ATOM 330 C LEU A 28 7.008 -1.439 4.034 1.00 0.00 C ATOM 331 O LEU A 28 8.049 -1.342 3.386 1.00 0.00 O ATOM 332 CB LEU A 28 4.978 0.025 4.319 1.00 0.00 C ATOM 333 CG LEU A 28 3.686 0.710 3.817 1.00 0.00 C ATOM 334 CD1 LEU A 28 3.924 2.183 3.488 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.952 0.081 2.644 1.00 0.00 C ATOM 0 H LEU A 28 4.538 -2.631 4.108 1.00 0.00 H new ATOM 0 HA LEU A 28 5.844 -0.564 2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.746 -0.458 5.268 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.704 0.810 4.530 1.00 0.00 H new ATOM 0 HG LEU A 28 3.028 0.571 4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.995 2.632 3.138 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.266 2.705 4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.682 2.264 2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.068 0.673 2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.611 0.051 1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.650 -0.933 2.905 1.00 0.00 H new ATOM 347 N ALA A 29 6.978 -1.880 5.297 1.00 0.00 N ATOM 348 CA ALA A 29 8.149 -1.956 6.167 1.00 0.00 C ATOM 349 C ALA A 29 9.314 -2.701 5.520 1.00 0.00 C ATOM 350 O ALA A 29 10.440 -2.206 5.535 1.00 0.00 O ATOM 351 CB ALA A 29 7.753 -2.614 7.488 1.00 0.00 C ATOM 0 H ALA A 29 6.121 -2.199 5.748 1.00 0.00 H new ATOM 0 HA ALA A 29 8.498 -0.940 6.349 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.624 -2.673 8.141 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.977 -2.021 7.972 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.375 -3.618 7.295 1.00 0.00 H new ATOM 357 N GLY A 30 9.037 -3.861 4.928 1.00 0.00 N ATOM 358 CA GLY A 30 9.994 -4.627 4.156 1.00 0.00 C ATOM 359 C GLY A 30 9.278 -5.157 2.939 1.00 0.00 C ATOM 360 O GLY A 30 8.599 -6.179 3.044 1.00 0.00 O ATOM 0 H GLY A 30 8.117 -4.299 4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.837 -4.002 3.862 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.397 -5.447 4.751 1.00 0.00 H new ATOM 364 N TYR A 31 9.375 -4.449 1.812 1.00 0.00 N ATOM 365 CA TYR A 31 8.498 -4.694 0.674 1.00 0.00 C ATOM 366 C TYR A 31 9.214 -5.071 -0.631 1.00 0.00 C ATOM 367 O TYR A 31 8.758 -4.678 -1.704 1.00 0.00 O ATOM 368 CB TYR A 31 7.744 -3.361 0.590 1.00 0.00 C ATOM 369 CG TYR A 31 8.400 -2.191 -0.135 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.789 -2.113 -0.375 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.556 -1.290 -0.792 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.317 -1.096 -1.198 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.066 -0.232 -1.553 1.00 0.00 C ATOM 374 CZ TYR A 31 9.454 -0.127 -1.760 1.00 0.00 C ATOM 375 OH TYR A 31 9.903 0.858 -2.587 1.00 0.00 O ATOM 0 H TYR A 31 10.054 -3.702 1.667 1.00 0.00 H new ATOM 0 HA TYR A 31 7.861 -5.568 0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.786 -3.553 0.107 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.528 -3.039 1.609 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.452 -2.837 0.075 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.486 -1.413 -0.710 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.378 -1.058 -1.398 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.397 0.501 -1.980 1.00 0.00 H new ATOM 0 HH TYR A 31 9.195 1.102 -3.219 1.00 0.00 H new ATOM 385 N PRO A 32 10.132 -6.052 -0.632 1.00 0.00 N ATOM 386 CA PRO A 32 10.908 -6.358 -1.828 1.00 0.00 C ATOM 387 C PRO A 32 10.157 -7.347 -2.738 1.00 0.00 C ATOM 388 O PRO A 32 10.737 -7.953 -3.638 1.00 0.00 O ATOM 389 CB PRO A 32 12.216 -6.951 -1.294 1.00 0.00 C ATOM 390 CG PRO A 32 11.742 -7.717 -0.060 1.00 0.00 C ATOM 391 CD PRO A 32 10.664 -6.793 0.501 1.00 0.00 C ATOM 0 HA PRO A 32 11.086 -5.479 -2.447 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.693 -7.607 -2.022 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.940 -6.177 -1.040 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.343 -8.698 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.550 -7.879 0.653 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.879 -7.366 0.994 1.00 0.00 H new ATOM 0 HD3 PRO A 32 11.081 -6.116 1.247 1.00 0.00 H new ATOM 399 N ALA A 33 8.896 -7.659 -2.419 1.00 0.00 N ATOM 400 CA ALA A 33 7.940 -8.304 -3.306 1.00 0.00 C ATOM 401 C ALA A 33 6.675 -7.467 -3.501 1.00 0.00 C ATOM 402 O ALA A 33 5.910 -7.762 -4.421 1.00 0.00 O ATOM 403 CB ALA A 33 7.564 -9.667 -2.739 1.00 0.00 C ATOM 0 H ALA A 33 8.505 -7.458 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 33 8.416 -8.413 -4.281 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.848 -10.152 -3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.458 -10.285 -2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.117 -9.540 -1.753 1.00 0.00 H new ATOM 409 N GLY A 34 6.430 -6.450 -2.666 1.00 0.00 N ATOM 410 CA GLY A 34 5.167 -5.725 -2.696 1.00 0.00 C ATOM 411 C GLY A 34 4.988 -5.003 -4.026 1.00 0.00 C ATOM 412 O GLY A 34 3.863 -4.881 -4.488 1.00 0.00 O ATOM 0 H GLY A 34 7.092 -6.116 -1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.341 -6.419 -2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.137 -5.004 -1.879 1.00 0.00 H new ATOM 416 N CYS A 35 6.094 -4.619 -4.671 1.00 0.00 N ATOM 417 CA CYS A 35 6.176 -4.053 -6.006 1.00 0.00 C ATOM 418 C CYS A 35 5.502 -4.936 -7.069 1.00 0.00 C ATOM 419 O CYS A 35 5.267 -4.465 -8.182 1.00 0.00 O ATOM 420 CB CYS A 35 7.667 -3.898 -6.379 1.00 0.00 C ATOM 421 SG CYS A 35 8.915 -4.064 -5.063 1.00 0.00 S ATOM 0 H CYS A 35 7.014 -4.704 -4.238 1.00 0.00 H new ATOM 0 HA CYS A 35 5.655 -3.096 -5.991 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.895 -4.637 -7.147 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.794 -2.916 -6.834 1.00 0.00 H new ATOM 426 N SER A 36 5.285 -6.224 -6.787 1.00 0.00 N ATOM 427 CA SER A 36 4.810 -7.231 -7.700 1.00 0.00 C ATOM 428 C SER A 36 3.505 -7.879 -7.240 1.00 0.00 C ATOM 429 O SER A 36 2.802 -8.484 -8.055 1.00 0.00 O ATOM 430 CB SER A 36 5.955 -8.228 -7.815 1.00 0.00 C ATOM 431 OG SER A 36 6.130 -9.113 -6.719 1.00 0.00 O ATOM 0 H SER A 36 5.451 -6.600 -5.853 1.00 0.00 H new ATOM 0 HA SER A 36 4.553 -6.803 -8.669 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.801 -8.824 -8.715 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.881 -7.671 -7.956 1.00 0.00 H new ATOM 0 HG SER A 36 5.732 -8.720 -5.914 1.00 0.00 H new ATOM 437 N ASN A 37 3.150 -7.716 -5.965 1.00 0.00 N ATOM 438 CA ASN A 37 1.876 -8.165 -5.416 1.00 0.00 C ATOM 439 C ASN A 37 0.876 -7.120 -5.876 1.00 0.00 C ATOM 440 O ASN A 37 0.813 -6.070 -5.246 1.00 0.00 O ATOM 441 CB ASN A 37 1.900 -8.235 -3.867 1.00 0.00 C ATOM 442 CG ASN A 37 1.664 -9.645 -3.364 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.568 -10.328 -2.877 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.430 -10.093 -3.476 1.00 0.00 N ATOM 0 H ASN A 37 3.750 -7.261 -5.277 1.00 0.00 H new ATOM 0 HA ASN A 37 1.632 -9.172 -5.754 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.862 -7.875 -3.502 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.136 -7.572 -3.461 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.197 -11.033 -3.155 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.293 -9.500 -3.884 1.00 0.00 H new ATOM 451 N SER A 38 0.153 -7.346 -6.980 1.00 0.00 N ATOM 452 CA SER A 38 -0.636 -6.290 -7.618 1.00 0.00 C ATOM 453 C SER A 38 -1.645 -5.649 -6.659 1.00 0.00 C ATOM 454 O SER A 38 -1.936 -4.462 -6.788 1.00 0.00 O ATOM 455 CB SER A 38 -1.270 -6.776 -8.919 1.00 0.00 C ATOM 456 OG SER A 38 -1.953 -8.013 -8.807 1.00 0.00 O ATOM 0 H SER A 38 0.099 -8.251 -7.448 1.00 0.00 H new ATOM 0 HA SER A 38 0.053 -5.490 -7.888 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.969 -6.019 -9.274 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.491 -6.871 -9.676 1.00 0.00 H new ATOM 0 HG SER A 38 -2.332 -8.257 -9.677 1.00 0.00 H new ATOM 462 N ASP A 39 -2.095 -6.389 -5.642 1.00 0.00 N ATOM 463 CA ASP A 39 -2.919 -5.881 -4.551 1.00 0.00 C ATOM 464 C ASP A 39 -2.308 -4.646 -3.881 1.00 0.00 C ATOM 465 O ASP A 39 -3.021 -3.704 -3.538 1.00 0.00 O ATOM 466 CB ASP A 39 -3.129 -6.993 -3.516 1.00 0.00 C ATOM 467 CG ASP A 39 -4.083 -6.514 -2.420 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.274 -6.298 -2.747 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.729 -6.528 -1.225 1.00 0.00 O ATOM 0 H ASP A 39 -1.889 -7.384 -5.556 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.876 -5.572 -4.972 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.535 -7.881 -4.001 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.173 -7.279 -3.078 1.00 0.00 H new ATOM 474 N CYS A 40 -0.983 -4.630 -3.745 1.00 0.00 N ATOM 475 CA CYS A 40 -0.187 -3.600 -3.101 1.00 0.00 C ATOM 476 C CYS A 40 0.534 -2.714 -4.113 1.00 0.00 C ATOM 477 O CYS A 40 0.704 -1.531 -3.831 1.00 0.00 O ATOM 478 CB CYS A 40 0.786 -4.274 -2.121 1.00 0.00 C ATOM 479 SG CYS A 40 -0.091 -4.719 -0.606 1.00 0.00 S ATOM 0 H CYS A 40 -0.404 -5.388 -4.107 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.845 -2.930 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.219 -5.164 -2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.611 -3.600 -1.891 1.00 0.00 H new ATOM 484 N THR A 41 0.906 -3.235 -5.280 1.00 0.00 N ATOM 485 CA THR A 41 1.653 -2.560 -6.325 1.00 0.00 C ATOM 486 C THR A 41 1.171 -1.130 -6.563 1.00 0.00 C ATOM 487 O THR A 41 1.940 -0.220 -6.300 1.00 0.00 O ATOM 488 CB THR A 41 1.574 -3.431 -7.575 1.00 0.00 C ATOM 489 OG1 THR A 41 2.224 -4.659 -7.337 1.00 0.00 O ATOM 490 CG2 THR A 41 2.204 -2.864 -8.825 1.00 0.00 C ATOM 0 H THR A 41 0.678 -4.197 -5.531 1.00 0.00 H new ATOM 0 HA THR A 41 2.694 -2.442 -6.024 1.00 0.00 H new ATOM 0 HB THR A 41 0.503 -3.518 -7.760 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.681 -4.625 -6.471 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.085 -3.572 -9.645 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.717 -1.924 -9.083 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.265 -2.687 -8.649 1.00 0.00 H new ATOM 498 N ALA A 42 -0.062 -0.894 -7.032 1.00 0.00 N ATOM 499 CA ALA A 42 -0.484 0.453 -7.433 1.00 0.00 C ATOM 500 C ALA A 42 -0.516 1.444 -6.263 1.00 0.00 C ATOM 501 O ALA A 42 -0.310 2.636 -6.480 1.00 0.00 O ATOM 502 CB ALA A 42 -1.872 0.386 -8.069 1.00 0.00 C ATOM 0 H ALA A 42 -0.778 -1.612 -7.142 1.00 0.00 H new ATOM 0 HA ALA A 42 0.255 0.817 -8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.185 1.387 -8.366 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.839 -0.260 -8.946 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.583 -0.017 -7.348 1.00 0.00 H new ATOM 508 N PHE A 43 -0.745 0.974 -5.033 1.00 0.00 N ATOM 509 CA PHE A 43 -0.531 1.793 -3.849 1.00 0.00 C ATOM 510 C PHE A 43 0.951 2.151 -3.793 1.00 0.00 C ATOM 511 O PHE A 43 1.300 3.331 -3.758 1.00 0.00 O ATOM 512 CB PHE A 43 -1.057 1.071 -2.597 1.00 0.00 C ATOM 513 CG PHE A 43 -0.667 1.640 -1.252 1.00 0.00 C ATOM 514 CD1 PHE A 43 0.634 1.403 -0.790 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.591 2.275 -0.403 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.061 1.888 0.444 1.00 0.00 C ATOM 517 CE2 PHE A 43 -1.182 2.687 0.880 1.00 0.00 C ATOM 518 CZ PHE A 43 0.150 2.522 1.295 1.00 0.00 C ATOM 0 H PHE A 43 -1.078 0.030 -4.837 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.095 2.725 -3.893 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.145 1.051 -2.652 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.717 0.036 -2.637 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.318 0.834 -1.402 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.605 2.445 -0.732 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.093 1.775 0.743 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.900 3.134 1.552 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.468 2.882 2.263 1.00 0.00 H new ATOM 528 N LEU A 44 1.841 1.154 -3.778 1.00 0.00 N ATOM 529 CA LEU A 44 3.267 1.388 -3.627 1.00 0.00 C ATOM 530 C LEU A 44 3.870 2.241 -4.750 1.00 0.00 C ATOM 531 O LEU A 44 4.764 3.045 -4.484 1.00 0.00 O ATOM 532 CB LEU A 44 4.028 0.062 -3.521 1.00 0.00 C ATOM 533 CG LEU A 44 3.630 -0.824 -2.329 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.422 -2.126 -2.438 1.00 0.00 C ATOM 535 CD2 LEU A 44 3.825 -0.160 -0.966 1.00 0.00 C ATOM 0 H LEU A 44 1.588 0.170 -3.870 1.00 0.00 H new ATOM 0 HA LEU A 44 3.378 1.955 -2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.874 -0.502 -4.441 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.094 0.277 -3.454 1.00 0.00 H new ATOM 0 HG LEU A 44 2.558 -1.012 -2.382 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.163 -2.780 -1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.179 -2.622 -3.378 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.489 -1.906 -2.409 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.522 -0.850 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.875 0.101 -0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.217 0.743 -0.911 1.00 0.00 H new ATOM 547 N SER A 45 3.362 2.121 -5.972 1.00 0.00 N ATOM 548 CA SER A 45 3.701 2.878 -7.159 1.00 0.00 C ATOM 549 C SER A 45 3.640 4.394 -6.900 1.00 0.00 C ATOM 550 O SER A 45 4.480 5.132 -7.423 1.00 0.00 O ATOM 551 CB SER A 45 2.741 2.365 -8.246 1.00 0.00 C ATOM 552 OG SER A 45 3.174 1.084 -8.670 1.00 0.00 O ATOM 0 H SER A 45 2.639 1.429 -6.168 1.00 0.00 H new ATOM 0 HA SER A 45 4.732 2.730 -7.482 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.724 2.310 -7.856 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.722 3.055 -9.089 1.00 0.00 H new ATOM 0 HG SER A 45 2.869 0.407 -8.030 1.00 0.00 H new ATOM 558 N GLN A 46 2.734 4.860 -6.030 1.00 0.00 N ATOM 559 CA GLN A 46 2.654 6.242 -5.581 1.00 0.00 C ATOM 560 C GLN A 46 3.231 6.438 -4.174 1.00 0.00 C ATOM 561 O GLN A 46 3.863 7.462 -3.916 1.00 0.00 O ATOM 562 CB GLN A 46 1.188 6.690 -5.636 1.00 0.00 C ATOM 563 CG GLN A 46 0.764 7.046 -7.066 1.00 0.00 C ATOM 564 CD GLN A 46 0.493 5.865 -7.997 1.00 0.00 C ATOM 565 OE1 GLN A 46 1.393 5.366 -8.671 1.00 0.00 O ATOM 566 NE2 GLN A 46 -0.747 5.430 -8.105 1.00 0.00 N ATOM 0 H GLN A 46 2.020 4.263 -5.612 1.00 0.00 H new ATOM 0 HA GLN A 46 3.262 6.856 -6.245 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.549 5.895 -5.253 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.046 7.554 -4.987 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.137 7.657 -7.015 1.00 0.00 H new ATOM 0 HG3 GLN A 46 1.544 7.663 -7.512 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.486 5.851 -7.542 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -0.967 4.673 -8.752 1.00 0.00 H new ATOM 575 N CYS A 47 3.030 5.496 -3.252 1.00 0.00 N ATOM 576 CA CYS A 47 3.473 5.618 -1.861 1.00 0.00 C ATOM 577 C CYS A 47 4.997 5.712 -1.749 1.00 0.00 C ATOM 578 O CYS A 47 5.518 6.352 -0.835 1.00 0.00 O ATOM 579 CB CYS A 47 3.008 4.387 -1.081 1.00 0.00 C ATOM 580 SG CYS A 47 2.958 4.551 0.724 1.00 0.00 S ATOM 0 H CYS A 47 2.551 4.618 -3.451 1.00 0.00 H new ATOM 0 HA CYS A 47 3.042 6.533 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.010 4.119 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.666 3.555 -1.331 1.00 0.00 H new ATOM 585 N TYR A 48 5.685 5.041 -2.669 1.00 0.00 N ATOM 586 CA TYR A 48 7.122 4.875 -2.752 1.00 0.00 C ATOM 587 C TYR A 48 7.570 5.329 -4.136 1.00 0.00 C ATOM 588 O TYR A 48 8.296 6.315 -4.250 1.00 0.00 O ATOM 589 CB TYR A 48 7.483 3.416 -2.494 1.00 0.00 C ATOM 590 CG TYR A 48 7.467 3.028 -1.036 1.00 0.00 C ATOM 591 CD1 TYR A 48 8.581 3.302 -0.221 1.00 0.00 C ATOM 592 CD2 TYR A 48 6.381 2.299 -0.527 1.00 0.00 C ATOM 593 CE1 TYR A 48 8.625 2.819 1.099 1.00 0.00 C ATOM 594 CE2 TYR A 48 6.446 1.758 0.764 1.00 0.00 C ATOM 595 CZ TYR A 48 7.554 2.040 1.590 1.00 0.00 C ATOM 596 OH TYR A 48 7.570 1.573 2.861 1.00 0.00 O ATOM 0 H TYR A 48 5.208 4.564 -3.434 1.00 0.00 H new ATOM 0 HA TYR A 48 7.631 5.476 -1.999 1.00 0.00 H new ATOM 0 HB2 TYR A 48 6.785 2.778 -3.037 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.475 3.221 -2.900 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.403 3.884 -0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 48 5.496 2.155 -1.130 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.471 3.042 1.732 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.649 1.126 1.126 1.00 0.00 H new ATOM 0 HH TYR A 48 7.893 0.648 2.865 1.00 0.00 H new ATOM 606 N GLY A 49 7.124 4.625 -5.180 1.00 0.00 N ATOM 607 CA GLY A 49 7.573 4.836 -6.549 1.00 0.00 C ATOM 608 C GLY A 49 7.515 3.573 -7.408 1.00 0.00 C ATOM 609 O GLY A 49 7.622 3.653 -8.632 1.00 0.00 O ATOM 0 H GLY A 49 6.430 3.882 -5.091 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.958 5.609 -7.010 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.597 5.210 -6.534 1.00 0.00 H new ATOM 613 N GLY A 50 7.323 2.398 -6.797 1.00 0.00 N ATOM 614 CA GLY A 50 7.375 1.113 -7.475 1.00 0.00 C ATOM 615 C GLY A 50 8.828 0.657 -7.564 1.00 0.00 C ATOM 616 O GLY A 50 9.559 1.106 -8.450 1.00 0.00 O ATOM 0 H GLY A 50 7.124 2.320 -5.800 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.782 0.377 -6.932 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.945 1.196 -8.473 1.00 0.00 H new ATOM 620 N CYS A 51 9.262 -0.188 -6.628 1.00 0.00 N ATOM 621 CA CYS A 51 10.573 -0.829 -6.636 1.00 0.00 C ATOM 622 C CYS A 51 10.800 -1.650 -7.909 1.00 0.00 C ATOM 623 O CYS A 51 11.965 -1.944 -8.239 1.00 0.00 O ATOM 624 CB CYS A 51 10.780 -1.669 -5.365 1.00 0.00 C ATOM 625 SG CYS A 51 9.316 -2.190 -4.415 1.00 0.00 S ATOM 626 OXT CYS A 51 9.844 -2.091 -8.586 1.00 0.00 O ATOM 0 H CYS A 51 8.694 -0.451 -5.823 1.00 0.00 H new ATOM 0 HA CYS A 51 11.327 -0.042 -6.637 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.328 -2.568 -5.648 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.425 -1.101 -4.694 1.00 0.00 H new TER 631 CYS A 51