USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.57! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.883 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.346 X(o=-0.35,f=-0.073) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.262 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N GLY A 2 -8.615 4.070 2.215 1.00 0.00 N ATOM 16 CA GLY A 2 -7.466 3.727 1.392 1.00 0.00 C ATOM 17 C GLY A 2 -6.158 4.206 1.990 1.00 0.00 C ATOM 18 O GLY A 2 -5.403 4.933 1.339 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.427 2.646 1.261 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.590 4.164 0.401 1.00 0.00 H new ATOM 22 N CYS A 3 -5.900 3.793 3.236 1.00 0.00 N ATOM 23 CA CYS A 3 -4.678 4.170 3.947 1.00 0.00 C ATOM 24 C CYS A 3 -4.091 2.961 4.677 1.00 0.00 C ATOM 25 O CYS A 3 -4.698 2.433 5.616 1.00 0.00 O ATOM 26 CB CYS A 3 -4.965 5.301 4.946 1.00 0.00 C ATOM 27 SG CYS A 3 -3.565 6.437 5.230 1.00 0.00 S ATOM 0 H CYS A 3 -6.527 3.194 3.774 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.951 4.525 3.216 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.817 5.878 4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.258 4.861 5.899 1.00 0.00 H new ATOM 32 N ALA A 4 -2.914 2.523 4.223 1.00 0.00 N ATOM 33 CA ALA A 4 -2.224 1.386 4.825 1.00 0.00 C ATOM 34 C ALA A 4 -0.873 1.810 5.398 1.00 0.00 C ATOM 35 O ALA A 4 -0.230 2.724 4.873 1.00 0.00 O ATOM 36 CB ALA A 4 -2.042 0.274 3.804 1.00 0.00 C ATOM 0 H ALA A 4 -2.419 2.943 3.436 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.838 1.010 5.644 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.526 -0.566 4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.018 -0.053 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.452 0.643 2.965 1.00 0.00 H new ATOM 42 N PHE A 5 -0.456 1.139 6.477 1.00 0.00 N ATOM 43 CA PHE A 5 0.822 1.434 7.142 1.00 0.00 C ATOM 44 C PHE A 5 1.948 0.551 6.585 1.00 0.00 C ATOM 45 O PHE A 5 1.690 -0.367 5.800 1.00 0.00 O ATOM 46 CB PHE A 5 0.683 1.230 8.658 1.00 0.00 C ATOM 47 CG PHE A 5 -0.186 2.257 9.333 1.00 0.00 C ATOM 48 CD1 PHE A 5 0.362 3.429 9.830 1.00 0.00 C ATOM 49 CD2 PHE A 5 -1.549 2.048 9.470 1.00 0.00 C ATOM 50 CE1 PHE A 5 -0.434 4.374 10.450 1.00 0.00 C ATOM 51 CE2 PHE A 5 -2.349 2.989 10.090 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.791 4.154 10.580 1.00 0.00 C ATOM 0 H PHE A 5 -0.987 0.384 6.912 1.00 0.00 H new ATOM 0 HA PHE A 5 1.081 2.474 6.945 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.270 0.239 8.845 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.674 1.253 9.110 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.423 3.606 9.732 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.991 1.140 9.088 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.005 5.284 10.832 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.410 2.814 10.191 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.415 4.891 11.064 1.00 0.00 H new ATOM 62 N GLU A 6 3.200 0.835 6.999 1.00 0.00 N ATOM 63 CA GLU A 6 4.373 0.070 6.548 1.00 0.00 C ATOM 64 C GLU A 6 4.312 -1.377 7.048 1.00 0.00 C ATOM 65 O GLU A 6 3.968 -1.631 8.206 1.00 0.00 O ATOM 66 CB GLU A 6 5.670 0.741 7.026 1.00 0.00 C ATOM 67 CG GLU A 6 6.925 0.290 6.282 1.00 0.00 C ATOM 68 CD GLU A 6 8.203 0.789 6.929 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.535 0.311 8.034 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.871 1.657 6.331 1.00 0.00 O ATOM 0 H GLU A 6 3.421 1.591 7.647 1.00 0.00 H new ATOM 0 HA GLU A 6 4.365 0.056 5.458 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.567 1.821 6.919 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.800 0.537 8.089 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.945 -0.799 6.240 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.880 0.648 5.253 1.00 0.00 H new ATOM 77 N GLY A 7 4.653 -2.305 6.152 1.00 0.00 N ATOM 78 CA GLY A 7 4.628 -3.729 6.476 1.00 0.00 C ATOM 79 C GLY A 7 3.245 -4.353 6.318 1.00 0.00 C ATOM 80 O GLY A 7 3.091 -5.569 6.462 1.00 0.00 O ATOM 0 H GLY A 7 4.949 -2.095 5.199 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.333 -4.255 5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.968 -3.868 7.502 1.00 0.00 H new ATOM 84 N GLU A 8 2.246 -3.509 6.021 1.00 0.00 N ATOM 85 CA GLU A 8 0.863 -3.954 5.841 1.00 0.00 C ATOM 86 C GLU A 8 0.574 -4.237 4.362 1.00 0.00 C ATOM 87 O GLU A 8 1.252 -3.706 3.476 1.00 0.00 O ATOM 88 CB GLU A 8 -0.104 -2.888 6.381 1.00 0.00 C ATOM 89 CG GLU A 8 -1.457 -3.437 6.814 1.00 0.00 C ATOM 90 CD GLU A 8 -2.361 -2.368 7.394 1.00 0.00 C ATOM 91 OE1 GLU A 8 -2.312 -2.152 8.623 1.00 0.00 O ATOM 92 OE2 GLU A 8 -3.119 -1.746 6.620 1.00 0.00 O ATOM 0 H GLU A 8 2.376 -2.505 5.900 1.00 0.00 H new ATOM 0 HA GLU A 8 0.718 -4.879 6.399 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.361 -2.388 7.230 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.260 -2.132 5.612 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.949 -3.898 5.957 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.306 -4.222 7.555 1.00 0.00 H new ATOM 99 N SER A 9 -0.439 -5.074 4.113 1.00 0.00 N ATOM 100 CA SER A 9 -0.831 -5.439 2.754 1.00 0.00 C ATOM 101 C SER A 9 -2.002 -4.580 2.269 1.00 0.00 C ATOM 102 O SER A 9 -3.100 -4.632 2.833 1.00 0.00 O ATOM 103 CB SER A 9 -1.197 -6.928 2.691 1.00 0.00 C ATOM 104 OG SER A 9 -1.373 -7.360 1.351 1.00 0.00 O ATOM 0 H SER A 9 -1.003 -5.512 4.842 1.00 0.00 H new ATOM 0 HA SER A 9 0.017 -5.255 2.094 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.413 -7.518 3.165 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.113 -7.104 3.255 1.00 0.00 H new ATOM 0 HG SER A 9 -1.604 -8.312 1.342 1.00 0.00 H new ATOM 110 N CYS A 10 -1.744 -3.781 1.227 1.00 0.00 N ATOM 111 CA CYS A 10 -2.764 -2.908 0.645 1.00 0.00 C ATOM 112 C CYS A 10 -3.013 -3.272 -0.819 1.00 0.00 C ATOM 113 O CYS A 10 -2.127 -3.808 -1.491 1.00 0.00 O ATOM 114 CB CYS A 10 -2.349 -1.431 0.774 1.00 0.00 C ATOM 115 SG CYS A 10 -1.311 -0.792 -0.585 1.00 0.00 S ATOM 0 H CYS A 10 -0.834 -3.723 0.770 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.694 -3.052 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.250 -0.822 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.810 -1.303 1.713 1.00 0.00 H new ATOM 120 N ASN A 11 -4.219 -2.965 -1.299 1.00 0.00 N ATOM 121 CA ASN A 11 -4.607 -3.245 -2.681 1.00 0.00 C ATOM 122 C ASN A 11 -4.509 -1.977 -3.509 1.00 0.00 C ATOM 123 O ASN A 11 -4.908 -0.907 -3.057 1.00 0.00 O ATOM 124 CB ASN A 11 -6.035 -3.795 -2.753 1.00 0.00 C ATOM 125 CG ASN A 11 -6.262 -4.973 -1.822 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.242 -6.129 -2.243 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.467 -4.677 -0.544 1.00 0.00 N ATOM 0 H ASN A 11 -4.949 -2.518 -0.745 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.927 -3.999 -3.079 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.738 -3.000 -2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.250 -4.101 -3.777 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.616 -5.424 0.135 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.475 -3.703 -0.241 1.00 0.00 H new ATOM 134 N VAL A 12 -3.990 -2.098 -4.725 1.00 0.00 N ATOM 135 CA VAL A 12 -3.836 -0.935 -5.607 1.00 0.00 C ATOM 136 C VAL A 12 -5.069 -0.759 -6.511 1.00 0.00 C ATOM 137 O VAL A 12 -5.010 -0.084 -7.545 1.00 0.00 O ATOM 138 CB VAL A 12 -2.537 -1.017 -6.468 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.300 -1.069 -5.577 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.562 -2.209 -7.426 1.00 0.00 C ATOM 0 H VAL A 12 -3.669 -2.980 -5.125 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.748 -0.060 -4.963 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.492 -0.112 -7.074 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.406 -1.126 -6.198 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.257 -0.171 -4.961 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.351 -1.948 -4.934 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.639 -2.229 -8.006 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.651 -3.133 -6.855 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.413 -2.116 -8.101 1.00 0.00 H new ATOM 150 N GLU A 13 -6.188 -1.356 -6.087 1.00 0.00 N ATOM 151 CA GLU A 13 -7.430 -1.314 -6.849 1.00 0.00 C ATOM 152 C GLU A 13 -8.511 -0.502 -6.130 1.00 0.00 C ATOM 153 O GLU A 13 -9.367 0.104 -6.780 1.00 0.00 O ATOM 154 CB GLU A 13 -7.938 -2.746 -7.080 1.00 0.00 C ATOM 155 CG GLU A 13 -6.987 -3.652 -7.863 1.00 0.00 C ATOM 156 CD GLU A 13 -7.068 -3.441 -9.364 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.886 -4.125 -10.018 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.315 -2.593 -9.886 1.00 0.00 O ATOM 0 H GLU A 13 -6.253 -1.877 -5.212 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.221 -0.827 -7.802 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.138 -3.205 -6.112 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.888 -2.697 -7.611 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.965 -3.470 -7.531 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.216 -4.693 -7.635 1.00 0.00 H new ATOM 165 N PHE A 14 -8.463 -0.492 -4.786 1.00 0.00 N ATOM 166 CA PHE A 14 -9.465 0.214 -3.966 1.00 0.00 C ATOM 167 C PHE A 14 -8.875 0.742 -2.651 1.00 0.00 C ATOM 168 O PHE A 14 -9.131 1.890 -2.274 1.00 0.00 O ATOM 169 CB PHE A 14 -10.663 -0.718 -3.674 1.00 0.00 C ATOM 170 CG PHE A 14 -10.262 -2.131 -3.341 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.065 -3.061 -4.351 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.044 -2.513 -2.032 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.652 -4.341 -4.056 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.640 -3.796 -1.730 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.440 -4.709 -2.746 1.00 0.00 C ATOM 0 H PHE A 14 -7.740 -0.965 -4.244 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.803 1.077 -4.539 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.238 -0.307 -2.844 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.322 -0.731 -4.542 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.237 -2.778 -5.379 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.192 -1.798 -1.236 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.495 -5.055 -4.851 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.480 -4.086 -0.702 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.117 -5.713 -2.513 1.00 0.00 H new ATOM 185 N TYR A 15 -8.087 -0.098 -1.959 1.00 0.00 N ATOM 186 CA TYR A 15 -7.470 0.281 -0.679 1.00 0.00 C ATOM 187 C TYR A 15 -5.927 0.318 -0.786 1.00 0.00 C ATOM 188 O TYR A 15 -5.244 -0.589 -0.291 1.00 0.00 O ATOM 189 CB TYR A 15 -7.913 -0.690 0.429 1.00 0.00 C ATOM 190 CG TYR A 15 -7.749 -0.150 1.841 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.523 -0.213 2.504 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.824 0.421 2.510 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.381 0.278 3.788 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.687 0.913 3.795 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.465 0.839 4.428 1.00 0.00 C ATOM 196 OH TYR A 15 -7.326 1.328 5.707 1.00 0.00 O ATOM 0 H TYR A 15 -7.863 -1.045 -2.266 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.807 1.286 -0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.960 -0.948 0.271 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.340 -1.613 0.337 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.671 -0.652 2.006 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.784 0.482 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.425 0.222 4.288 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.534 1.353 4.300 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.443 1.741 5.805 1.00 0.00 H new ATOM 206 N PRO A 16 -5.347 1.361 -1.453 1.00 0.00 N ATOM 207 CA PRO A 16 -3.880 1.498 -1.606 1.00 0.00 C ATOM 208 C PRO A 16 -3.178 1.903 -0.295 1.00 0.00 C ATOM 209 O PRO A 16 -3.811 1.933 0.764 1.00 0.00 O ATOM 210 CB PRO A 16 -3.750 2.602 -2.670 1.00 0.00 C ATOM 211 CG PRO A 16 -4.986 3.422 -2.535 1.00 0.00 C ATOM 212 CD PRO A 16 -6.071 2.465 -2.131 1.00 0.00 C ATOM 0 HA PRO A 16 -3.403 0.558 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.857 3.205 -2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.667 2.177 -3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.856 4.204 -1.787 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.231 3.917 -3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.791 2.938 -1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.627 2.105 -2.996 1.00 0.00 H new ATOM 220 N CYS A 17 -1.869 2.211 -0.380 1.00 0.00 N ATOM 221 CA CYS A 17 -1.081 2.623 0.789 1.00 0.00 C ATOM 222 C CYS A 17 -1.497 4.027 1.273 1.00 0.00 C ATOM 223 O CYS A 17 -2.420 4.629 0.714 1.00 0.00 O ATOM 224 CB CYS A 17 0.416 2.604 0.449 1.00 0.00 C ATOM 225 SG CYS A 17 1.120 0.944 0.178 1.00 0.00 S ATOM 0 H CYS A 17 -1.338 2.181 -1.250 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.274 1.915 1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.578 3.202 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.964 3.088 1.258 1.00 0.00 H new ATOM 230 N CYS A 18 -0.813 4.540 2.311 1.00 0.00 N ATOM 231 CA CYS A 18 -1.110 5.862 2.867 1.00 0.00 C ATOM 232 C CYS A 18 -0.397 6.976 2.078 1.00 0.00 C ATOM 233 O CYS A 18 0.837 6.995 2.012 1.00 0.00 O ATOM 234 CB CYS A 18 -0.715 5.922 4.345 1.00 0.00 C ATOM 235 SG CYS A 18 -1.959 5.217 5.473 1.00 0.00 S ATOM 0 H CYS A 18 -0.049 4.053 2.780 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.184 6.025 2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.227 5.390 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.537 6.961 4.621 1.00 0.00 H new ATOM 240 N PRO A 19 -1.170 7.920 1.456 1.00 0.00 N ATOM 241 CA PRO A 19 -0.594 9.028 0.673 1.00 0.00 C ATOM 242 C PRO A 19 -0.060 10.168 1.548 1.00 0.00 C ATOM 243 O PRO A 19 -0.476 10.320 2.701 1.00 0.00 O ATOM 244 CB PRO A 19 -1.776 9.502 -0.180 1.00 0.00 C ATOM 245 CG PRO A 19 -3.004 9.156 0.597 1.00 0.00 C ATOM 246 CD PRO A 19 -2.656 7.965 1.457 1.00 0.00 C ATOM 0 HA PRO A 19 0.271 8.708 0.093 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.720 10.575 -0.365 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.778 9.011 -1.153 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.322 9.998 1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.831 8.921 -0.072 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.048 8.078 2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.080 7.046 1.052 1.00 0.00 H new ATOM 254 N GLY A 20 0.858 10.959 0.981 1.00 0.00 N ATOM 255 CA GLY A 20 1.449 12.078 1.706 1.00 0.00 C ATOM 256 C GLY A 20 2.738 11.705 2.421 1.00 0.00 C ATOM 257 O GLY A 20 3.637 12.539 2.560 1.00 0.00 O ATOM 0 H GLY A 20 1.203 10.842 0.028 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.649 12.891 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.730 12.452 2.435 1.00 0.00 H new ATOM 261 N LEU A 21 2.821 10.445 2.875 1.00 0.00 N ATOM 262 CA LEU A 21 3.998 9.935 3.585 1.00 0.00 C ATOM 263 C LEU A 21 5.074 9.464 2.599 1.00 0.00 C ATOM 264 O LEU A 21 6.191 9.990 2.599 1.00 0.00 O ATOM 265 CB LEU A 21 3.598 8.780 4.526 1.00 0.00 C ATOM 266 CG LEU A 21 2.391 9.031 5.449 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.897 7.719 6.036 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.740 10.008 6.568 1.00 0.00 C ATOM 0 H LEU A 21 2.077 9.757 2.760 1.00 0.00 H new ATOM 0 HA LEU A 21 4.412 10.749 4.180 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.384 7.902 3.916 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.458 8.534 5.149 1.00 0.00 H new ATOM 0 HG LEU A 21 1.598 9.476 4.849 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.044 7.910 6.687 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.596 7.050 5.230 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.697 7.255 6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.866 10.163 7.201 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.554 9.600 7.167 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.049 10.960 6.137 1.00 0.00 H new ATOM 280 N GLY A 22 4.724 8.474 1.765 1.00 0.00 N ATOM 281 CA GLY A 22 5.654 7.951 0.775 1.00 0.00 C ATOM 282 C GLY A 22 5.722 6.434 0.759 1.00 0.00 C ATOM 283 O GLY A 22 6.795 5.868 0.545 1.00 0.00 O ATOM 0 H GLY A 22 3.807 8.027 1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.360 8.305 -0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.648 8.351 0.974 1.00 0.00 H new ATOM 287 N LEU A 23 4.576 5.773 0.980 1.00 0.00 N ATOM 288 CA LEU A 23 4.511 4.307 0.983 1.00 0.00 C ATOM 289 C LEU A 23 4.199 3.758 -0.410 1.00 0.00 C ATOM 290 O LEU A 23 3.611 4.451 -1.246 1.00 0.00 O ATOM 291 CB LEU A 23 3.434 3.804 1.975 1.00 0.00 C ATOM 292 CG LEU A 23 3.792 3.751 3.484 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.928 2.775 3.768 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.128 5.130 4.033 1.00 0.00 C ATOM 0 H LEU A 23 3.683 6.232 1.159 1.00 0.00 H new ATOM 0 HA LEU A 23 5.491 3.946 1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.556 4.440 1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.141 2.800 1.667 1.00 0.00 H new ATOM 0 HG LEU A 23 2.902 3.388 3.999 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.145 2.770 4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.635 1.774 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.818 3.082 3.218 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.373 5.050 5.092 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.982 5.539 3.493 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.270 5.790 3.908 1.00 0.00 H new ATOM 306 N THR A 24 4.603 2.505 -0.637 1.00 0.00 N ATOM 307 CA THR A 24 4.378 1.816 -1.909 1.00 0.00 C ATOM 308 C THR A 24 4.060 0.336 -1.664 1.00 0.00 C ATOM 309 O THR A 24 4.796 -0.345 -0.948 1.00 0.00 O ATOM 310 CB THR A 24 5.600 1.959 -2.873 1.00 0.00 C ATOM 311 OG1 THR A 24 5.354 1.257 -4.099 1.00 0.00 O ATOM 312 CG2 THR A 24 6.905 1.448 -2.248 1.00 0.00 C ATOM 0 H THR A 24 5.095 1.941 0.056 1.00 0.00 H new ATOM 0 HA THR A 24 3.523 2.289 -2.392 1.00 0.00 H new ATOM 0 HB THR A 24 5.720 3.024 -3.070 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.127 1.357 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.722 1.571 -2.960 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.123 2.017 -1.344 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.799 0.393 -1.996 1.00 0.00 H new ATOM 320 N CYS A 25 2.968 -0.150 -2.267 1.00 0.00 N ATOM 321 CA CYS A 25 2.556 -1.549 -2.117 1.00 0.00 C ATOM 322 C CYS A 25 3.281 -2.441 -3.126 1.00 0.00 C ATOM 323 O CYS A 25 3.216 -2.205 -4.336 1.00 0.00 O ATOM 324 CB CYS A 25 1.041 -1.679 -2.281 1.00 0.00 C ATOM 325 SG CYS A 25 0.170 -2.166 -0.756 1.00 0.00 S ATOM 0 H CYS A 25 2.355 0.406 -2.863 1.00 0.00 H new ATOM 0 HA CYS A 25 2.828 -1.879 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.640 -0.727 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.832 -2.415 -3.058 1.00 0.00 H new ATOM 330 N ILE A 26 3.973 -3.461 -2.608 1.00 0.00 N ATOM 331 CA ILE A 26 4.741 -4.386 -3.445 1.00 0.00 C ATOM 332 C ILE A 26 4.288 -5.842 -3.222 1.00 0.00 C ATOM 333 O ILE A 26 4.371 -6.345 -2.098 1.00 0.00 O ATOM 334 CB ILE A 26 6.276 -4.251 -3.173 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.744 -2.768 -3.263 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.098 -5.145 -4.113 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.566 -2.092 -4.624 1.00 0.00 C ATOM 0 H ILE A 26 4.016 -3.667 -1.610 1.00 0.00 H new ATOM 0 HA ILE A 26 4.551 -4.121 -4.485 1.00 0.00 H new ATOM 0 HB ILE A 26 6.452 -4.594 -2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.198 -2.189 -2.518 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.799 -2.723 -2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.159 -5.024 -3.894 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.813 -6.187 -3.966 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.906 -4.859 -5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.925 -1.064 -4.569 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.136 -2.636 -5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.510 -2.094 -4.896 1.00 0.00 H new ATOM 349 N PRO A 27 3.805 -6.543 -4.297 1.00 0.00 N ATOM 350 CA PRO A 27 3.686 -5.988 -5.671 1.00 0.00 C ATOM 351 C PRO A 27 2.536 -4.979 -5.819 1.00 0.00 C ATOM 352 O PRO A 27 2.625 -4.038 -6.613 1.00 0.00 O ATOM 353 CB PRO A 27 3.429 -7.227 -6.525 1.00 0.00 C ATOM 354 CG PRO A 27 2.780 -8.211 -5.611 1.00 0.00 C ATOM 355 CD PRO A 27 3.358 -7.957 -4.243 1.00 0.00 C ATOM 0 HA PRO A 27 4.575 -5.426 -5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.784 -6.993 -7.372 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.359 -7.623 -6.932 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.698 -8.083 -5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.979 -9.233 -5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.614 -8.111 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.188 -8.630 -4.030 1.00 0.00 H new ATOM 363 N GLY A 28 1.468 -5.197 -5.043 1.00 0.00 N ATOM 364 CA GLY A 28 0.313 -4.313 -5.069 1.00 0.00 C ATOM 365 C GLY A 28 -0.849 -4.847 -5.887 1.00 0.00 C ATOM 366 O GLY A 28 -1.992 -4.464 -5.636 1.00 0.00 O ATOM 0 H GLY A 28 1.386 -5.979 -4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.024 -4.140 -4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.616 -3.347 -5.473 1.00 0.00 H new ATOM 370 N ASN A 29 -0.563 -5.722 -6.861 1.00 0.00 N ATOM 371 CA ASN A 29 -1.605 -6.304 -7.715 1.00 0.00 C ATOM 372 C ASN A 29 -1.740 -7.821 -7.469 1.00 0.00 C ATOM 373 O ASN A 29 -0.811 -8.574 -7.788 1.00 0.00 O ATOM 374 CB ASN A 29 -1.294 -6.041 -9.197 1.00 0.00 C ATOM 375 CG ASN A 29 -1.430 -4.579 -9.578 1.00 0.00 C ATOM 376 OD1 ASN A 29 -2.502 -4.126 -9.977 1.00 0.00 O ATOM 377 ND2 ASN A 29 -0.337 -3.833 -9.456 1.00 0.00 N ATOM 0 H ASN A 29 0.381 -6.042 -7.076 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.551 -5.827 -7.459 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.280 -6.375 -9.415 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.966 -6.636 -9.815 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.366 -2.842 -9.697 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.531 -4.251 -9.121 1.00 0.00 H new ATOM 384 N PRO A 30 -2.886 -8.311 -6.882 1.00 0.00 N ATOM 385 CA PRO A 30 -4.045 -7.482 -6.444 1.00 0.00 C ATOM 386 C PRO A 30 -3.736 -6.604 -5.223 1.00 0.00 C ATOM 387 O PRO A 30 -4.374 -5.566 -5.021 1.00 0.00 O ATOM 388 CB PRO A 30 -5.114 -8.524 -6.093 1.00 0.00 C ATOM 389 CG PRO A 30 -4.362 -9.767 -5.762 1.00 0.00 C ATOM 390 CD PRO A 30 -3.130 -9.751 -6.623 1.00 0.00 C ATOM 0 HA PRO A 30 -4.344 -6.777 -7.220 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.721 -8.195 -5.249 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.793 -8.687 -6.930 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.098 -9.793 -4.705 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.966 -10.652 -5.962 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.283 -10.213 -6.116 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.285 -10.302 -7.551 1.00 0.00 H new ATOM 398 N ASP A 31 -2.752 -7.037 -4.418 1.00 0.00 N ATOM 399 CA ASP A 31 -2.322 -6.303 -3.218 1.00 0.00 C ATOM 400 C ASP A 31 -0.861 -6.611 -2.887 1.00 0.00 C ATOM 401 O ASP A 31 -0.364 -7.700 -3.189 1.00 0.00 O ATOM 402 CB ASP A 31 -3.222 -6.618 -2.000 1.00 0.00 C ATOM 403 CG ASP A 31 -3.400 -8.109 -1.733 1.00 0.00 C ATOM 404 OD1 ASP A 31 -2.588 -8.678 -0.975 1.00 0.00 O ATOM 405 OD2 ASP A 31 -4.353 -8.701 -2.284 1.00 0.00 O ATOM 0 H ASP A 31 -2.235 -7.901 -4.580 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.417 -5.240 -3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.795 -6.149 -1.114 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.202 -6.168 -2.158 1.00 0.00 H new ATOM 410 N GLY A 32 -0.189 -5.638 -2.265 1.00 0.00 N ATOM 411 CA GLY A 32 1.208 -5.800 -1.889 1.00 0.00 C ATOM 412 C GLY A 32 1.514 -5.211 -0.526 1.00 0.00 C ATOM 413 O GLY A 32 0.597 -4.862 0.221 1.00 0.00 O ATOM 0 H GLY A 32 -0.593 -4.735 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.460 -6.860 -1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.840 -5.323 -2.638 1.00 0.00 H new ATOM 417 N THR A 33 2.806 -5.101 -0.207 1.00 0.00 N ATOM 418 CA THR A 33 3.248 -4.553 1.073 1.00 0.00 C ATOM 419 C THR A 33 3.644 -3.093 0.946 1.00 0.00 C ATOM 420 O THR A 33 4.358 -2.713 0.017 1.00 0.00 O ATOM 421 CB THR A 33 4.431 -5.347 1.660 1.00 0.00 C ATOM 422 OG1 THR A 33 5.229 -5.913 0.611 1.00 0.00 O ATOM 423 CG2 THR A 33 3.935 -6.449 2.583 1.00 0.00 C ATOM 0 H THR A 33 3.567 -5.387 -0.823 1.00 0.00 H new ATOM 0 HA THR A 33 2.398 -4.637 1.751 1.00 0.00 H new ATOM 0 HB THR A 33 5.046 -4.656 2.238 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.878 -6.539 0.995 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.787 -6.997 2.986 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.366 -6.009 3.402 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.296 -7.132 2.023 1.00 0.00 H new ATOM 431 N CYS A 34 3.173 -2.285 1.904 1.00 0.00 N ATOM 432 CA CYS A 34 3.452 -0.849 1.932 1.00 0.00 C ATOM 433 C CYS A 34 4.841 -0.561 2.509 1.00 0.00 C ATOM 434 O CYS A 34 5.082 -0.721 3.713 1.00 0.00 O ATOM 435 CB CYS A 34 2.372 -0.117 2.737 1.00 0.00 C ATOM 436 SG CYS A 34 0.746 -0.042 1.914 1.00 0.00 S ATOM 0 H CYS A 34 2.591 -2.609 2.677 1.00 0.00 H new ATOM 0 HA CYS A 34 3.438 -0.482 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.256 -0.612 3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.711 0.899 2.939 1.00 0.00 H new ATOM 441 N TYR A 35 5.748 -0.163 1.617 1.00 0.00 N ATOM 442 CA TYR A 35 7.124 0.164 1.981 1.00 0.00 C ATOM 443 C TYR A 35 7.391 1.650 1.798 1.00 0.00 C ATOM 444 O TYR A 35 6.830 2.281 0.900 1.00 0.00 O ATOM 445 CB TYR A 35 8.113 -0.648 1.138 1.00 0.00 C ATOM 446 CG TYR A 35 8.254 -2.088 1.580 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.960 -2.413 2.733 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.683 -3.123 0.847 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.091 -3.721 3.145 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.810 -4.436 1.255 1.00 0.00 C ATOM 451 CZ TYR A 35 8.514 -4.731 2.404 1.00 0.00 C ATOM 452 OH TYR A 35 8.643 -6.039 2.812 1.00 0.00 O ATOM 0 H TYR A 35 5.548 -0.059 0.622 1.00 0.00 H new ATOM 0 HA TYR A 35 7.262 -0.091 3.032 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.791 -0.627 0.097 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.091 -0.168 1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.414 -1.626 3.316 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.132 -2.896 -0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.643 -3.954 4.044 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.360 -5.229 0.677 1.00 0.00 H new ATOM 0 HH TYR A 35 8.178 -6.626 2.180 1.00 0.00 H new ATOM 462 N TYR A 36 8.260 2.200 2.653 1.00 0.00 N ATOM 463 CA TYR A 36 8.609 3.625 2.597 1.00 0.00 C ATOM 464 C TYR A 36 9.614 3.907 1.483 1.00 0.00 C ATOM 465 O TYR A 36 10.647 3.239 1.382 1.00 0.00 O ATOM 466 CB TYR A 36 9.173 4.099 3.940 1.00 0.00 C ATOM 467 CG TYR A 36 8.184 4.885 4.779 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.836 6.191 4.443 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.599 4.323 5.907 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.938 6.910 5.208 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.701 5.037 6.677 1.00 0.00 C ATOM 472 CZ TYR A 36 6.374 6.330 6.323 1.00 0.00 C ATOM 473 OH TYR A 36 5.480 7.042 7.088 1.00 0.00 O ATOM 0 H TYR A 36 8.735 1.681 3.392 1.00 0.00 H new ATOM 0 HA TYR A 36 7.694 4.177 2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.508 3.232 4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.051 4.718 3.756 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.276 6.649 3.570 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.851 3.311 6.187 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.679 7.922 4.933 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.257 4.585 7.552 1.00 0.00 H new ATOM 0 HH TYR A 36 5.175 6.487 7.836 1.00 0.00 H new ATOM 483 N LEU A 37 9.292 4.905 0.652 1.00 0.00 N ATOM 484 CA LEU A 37 10.140 5.299 -0.475 1.00 0.00 C ATOM 485 C LEU A 37 11.268 6.235 -0.029 1.00 0.00 C ATOM 486 O LEU A 37 10.963 7.328 0.499 1.00 0.00 O ATOM 487 CB LEU A 37 9.297 5.973 -1.572 1.00 0.00 C ATOM 488 CG LEU A 37 8.290 5.066 -2.290 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.107 5.881 -2.790 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.952 4.332 -3.451 1.00 0.00 C ATOM 491 OXT LEU A 37 12.446 5.864 -0.210 1.00 0.00 O ATOM 0 H LEU A 37 8.440 5.459 0.742 1.00 0.00 H new ATOM 0 HA LEU A 37 10.593 4.394 -0.879 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.754 6.806 -1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.973 6.395 -2.316 1.00 0.00 H new ATOM 0 HG LEU A 37 7.931 4.325 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.401 5.224 -3.297 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.613 6.361 -1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.458 6.643 -3.486 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.218 3.695 -3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.342 5.057 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.770 3.718 -3.074 1.00 0.00 H new