USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 4 GLN : amide:sc= -0.509 K(o=-0.51,f=0) USER MOD Single : A 5 GLN : amide:sc= -3.21! K(o=-3.2!,f=-0.4) USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= -0.049 (180deg=-0.371) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -1.72! USER MOD Single : A 12 GLN : amide:sc= -0.893 K(o=-0.89,f=-0.037) USER MOD Single : A 14 ASN : amide:sc= -0.23 K(o=-0.23,f=-0.81) USER MOD Single : A 16 ASN : amide:sc= -0.805 K(o=-0.8,f=-0.036) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc=-0.00252 (180deg=-0.109) USER MOD Single : A 22 GLN : amide:sc= -2.66! C(o=-2.7!,f=-4.8!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 MET CE :methyl 144:sc= -0.439 (180deg=-2.76) USER MOD Single : A 28 SER OG : rot 154:sc= 0.0605 USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.483 4.812 -1.909 1.00 0.00 N ATOM 36 CA GLN A 4 -9.565 5.948 -1.786 1.00 0.00 C ATOM 37 C GLN A 4 -8.512 5.714 -0.713 1.00 0.00 C ATOM 38 O GLN A 4 -7.322 5.929 -0.951 1.00 0.00 O ATOM 39 CB GLN A 4 -10.309 7.260 -1.499 1.00 0.00 C ATOM 40 CG GLN A 4 -11.115 7.801 -2.682 1.00 0.00 C ATOM 41 CD GLN A 4 -11.597 9.225 -2.460 1.00 0.00 C ATOM 42 OE1 GLN A 4 -11.745 9.994 -3.411 1.00 0.00 O ATOM 43 NE2 GLN A 4 -11.842 9.592 -1.212 1.00 0.00 N ATOM 0 HA GLN A 4 -9.065 6.037 -2.751 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.983 7.105 -0.657 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.585 8.015 -1.193 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -10.501 7.766 -3.582 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.974 7.154 -2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -11.708 8.928 -0.449 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -12.165 10.539 -1.013 1.00 0.00 H new ATOM 52 N GLN A 5 -8.947 5.277 0.459 1.00 0.00 N ATOM 53 CA GLN A 5 -8.021 4.995 1.553 1.00 0.00 C ATOM 54 C GLN A 5 -7.021 3.922 1.149 1.00 0.00 C ATOM 55 O GLN A 5 -5.833 4.012 1.462 1.00 0.00 O ATOM 56 CB GLN A 5 -8.762 4.550 2.822 1.00 0.00 C ATOM 57 CG GLN A 5 -9.583 5.648 3.495 1.00 0.00 C ATOM 58 CD GLN A 5 -10.856 6.003 2.746 1.00 0.00 C ATOM 59 OE1 GLN A 5 -11.302 7.147 2.775 1.00 0.00 O ATOM 60 NE2 GLN A 5 -11.462 5.023 2.090 1.00 0.00 N ATOM 0 H GLN A 5 -9.929 5.110 0.680 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.490 5.922 1.770 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.424 3.722 2.569 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.034 4.168 3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.843 5.329 4.504 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.967 6.542 3.592 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.061 4.085 2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.330 5.207 1.586 1.00 0.00 H new ATOM 69 N ALA A 6 -7.502 2.914 0.439 1.00 0.00 N ATOM 70 CA ALA A 6 -6.638 1.842 -0.022 1.00 0.00 C ATOM 71 C ALA A 6 -5.640 2.362 -1.041 1.00 0.00 C ATOM 72 O ALA A 6 -4.461 2.016 -1.001 1.00 0.00 O ATOM 73 CB ALA A 6 -7.455 0.704 -0.605 1.00 0.00 C ATOM 0 H ALA A 6 -8.481 2.817 0.171 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.085 1.458 0.835 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.787 -0.088 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.126 0.310 0.158 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.040 1.071 -1.449 1.00 0.00 H new ATOM 79 N LYS A 7 -6.117 3.219 -1.934 1.00 0.00 N ATOM 80 CA LYS A 7 -5.267 3.813 -2.952 1.00 0.00 C ATOM 81 C LYS A 7 -4.189 4.677 -2.301 1.00 0.00 C ATOM 82 O LYS A 7 -3.060 4.738 -2.780 1.00 0.00 O ATOM 83 CB LYS A 7 -6.103 4.641 -3.936 1.00 0.00 C ATOM 84 CG LYS A 7 -5.298 5.228 -5.088 1.00 0.00 C ATOM 85 CD LYS A 7 -4.622 4.132 -5.914 1.00 0.00 C ATOM 86 CE LYS A 7 -3.898 4.708 -7.129 1.00 0.00 C ATOM 87 NZ LYS A 7 -4.822 5.450 -8.028 1.00 0.00 N ATOM 0 H LYS A 7 -7.092 3.518 -1.972 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.780 3.013 -3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.895 4.013 -4.343 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.587 5.453 -3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.954 5.816 -5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.542 5.908 -4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.911 3.591 -5.289 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.370 3.411 -6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.104 5.375 -6.795 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.423 3.900 -7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.375 5.574 -8.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.706 4.913 -8.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.032 6.382 -7.617 1.00 0.00 H new ATOM 101 N TYR A 8 -4.538 5.323 -1.192 1.00 0.00 N ATOM 102 CA TYR A 8 -3.579 6.128 -0.452 1.00 0.00 C ATOM 103 C TYR A 8 -2.488 5.239 0.133 1.00 0.00 C ATOM 104 O TYR A 8 -1.302 5.576 0.080 1.00 0.00 O ATOM 105 CB TYR A 8 -4.266 6.917 0.665 1.00 0.00 C ATOM 106 CG TYR A 8 -3.339 7.894 1.352 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.709 7.568 2.547 1.00 0.00 C ATOM 108 CD2 TYR A 8 -3.085 9.136 0.793 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.852 8.459 3.165 1.00 0.00 C ATOM 110 CE2 TYR A 8 -2.233 10.032 1.403 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.620 9.690 2.588 1.00 0.00 C ATOM 112 OH TYR A 8 -0.764 10.580 3.196 1.00 0.00 O ATOM 0 H TYR A 8 -5.475 5.303 -0.789 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.130 6.839 -1.145 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.115 7.460 0.250 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.663 6.221 1.403 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.892 6.604 2.999 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.563 9.407 -0.137 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.368 8.193 4.093 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.047 10.997 0.954 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.710 11.399 2.661 1.00 0.00 H new ATOM 122 N CYS A 9 -2.896 4.102 0.685 1.00 0.00 N ATOM 123 CA CYS A 9 -1.948 3.125 1.204 1.00 0.00 C ATOM 124 C CYS A 9 -1.025 2.650 0.094 1.00 0.00 C ATOM 125 O CYS A 9 0.193 2.712 0.228 1.00 0.00 O ATOM 126 CB CYS A 9 -2.666 1.920 1.825 1.00 0.00 C ATOM 127 SG CYS A 9 -1.528 0.597 2.350 1.00 0.00 S ATOM 0 H CYS A 9 -3.875 3.835 0.784 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.363 3.614 1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.245 2.255 2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.374 1.515 1.102 1.00 0.00 H new ATOM 132 N TYR A 10 -1.614 2.206 -1.010 1.00 0.00 N ATOM 133 CA TYR A 10 -0.847 1.705 -2.145 1.00 0.00 C ATOM 134 C TYR A 10 0.065 2.780 -2.721 1.00 0.00 C ATOM 135 O TYR A 10 1.091 2.477 -3.317 1.00 0.00 O ATOM 136 CB TYR A 10 -1.775 1.171 -3.240 1.00 0.00 C ATOM 137 CG TYR A 10 -2.279 -0.225 -2.973 1.00 0.00 C ATOM 138 CD1 TYR A 10 -1.533 -1.324 -3.364 1.00 0.00 C ATOM 139 CD2 TYR A 10 -3.494 -0.449 -2.341 1.00 0.00 C ATOM 140 CE1 TYR A 10 -1.980 -2.605 -3.136 1.00 0.00 C ATOM 141 CE2 TYR A 10 -3.948 -1.729 -2.105 1.00 0.00 C ATOM 142 CZ TYR A 10 -3.189 -2.805 -2.504 1.00 0.00 C ATOM 143 OH TYR A 10 -3.643 -4.083 -2.279 1.00 0.00 O ATOM 0 H TYR A 10 -2.625 2.183 -1.144 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.226 0.888 -1.778 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.627 1.843 -3.343 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.244 1.181 -4.192 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.584 -1.173 -3.856 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.094 0.393 -2.029 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.386 -3.450 -3.451 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.895 -1.886 -1.609 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.510 -4.047 -1.823 1.00 0.00 H new ATOM 153 N GLU A 11 -0.322 4.032 -2.553 1.00 0.00 N ATOM 154 CA GLU A 11 0.504 5.147 -2.977 1.00 0.00 C ATOM 155 C GLU A 11 1.759 5.240 -2.116 1.00 0.00 C ATOM 156 O GLU A 11 2.878 5.158 -2.615 1.00 0.00 O ATOM 157 CB GLU A 11 -0.284 6.456 -2.884 1.00 0.00 C ATOM 158 CG GLU A 11 0.452 7.654 -3.458 1.00 0.00 C ATOM 159 CD GLU A 11 0.891 7.435 -4.889 1.00 0.00 C ATOM 160 OE1 GLU A 11 2.108 7.483 -5.156 1.00 0.00 O ATOM 161 OE2 GLU A 11 0.024 7.206 -5.759 1.00 0.00 O ATOM 0 H GLU A 11 -1.207 4.302 -2.124 1.00 0.00 H new ATOM 0 HA GLU A 11 0.799 4.980 -4.013 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.232 6.337 -3.409 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.521 6.653 -1.839 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.195 8.530 -3.410 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.326 7.868 -2.842 1.00 0.00 H new ATOM 168 N GLN A 12 1.562 5.396 -0.814 1.00 0.00 N ATOM 169 CA GLN A 12 2.662 5.671 0.098 1.00 0.00 C ATOM 170 C GLN A 12 3.444 4.418 0.493 1.00 0.00 C ATOM 171 O GLN A 12 4.606 4.524 0.867 1.00 0.00 O ATOM 172 CB GLN A 12 2.136 6.376 1.346 1.00 0.00 C ATOM 173 CG GLN A 12 1.538 7.736 1.055 1.00 0.00 C ATOM 174 CD GLN A 12 2.579 8.753 0.633 1.00 0.00 C ATOM 175 OE1 GLN A 12 3.156 9.452 1.465 1.00 0.00 O ATOM 176 NE2 GLN A 12 2.825 8.844 -0.661 1.00 0.00 N ATOM 0 H GLN A 12 0.648 5.336 -0.365 1.00 0.00 H new ATOM 0 HA GLN A 12 3.359 6.318 -0.434 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.381 5.748 1.819 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.950 6.490 2.062 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.790 7.639 0.268 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.020 8.099 1.943 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.325 8.246 -1.319 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.515 9.512 -1.003 1.00 0.00 H new ATOM 185 N CYS A 13 2.828 3.244 0.404 1.00 0.00 N ATOM 186 CA CYS A 13 3.464 2.011 0.881 1.00 0.00 C ATOM 187 C CYS A 13 4.800 1.762 0.177 1.00 0.00 C ATOM 188 O CYS A 13 5.836 1.619 0.833 1.00 0.00 O ATOM 189 CB CYS A 13 2.524 0.801 0.708 1.00 0.00 C ATOM 190 SG CYS A 13 2.088 0.404 -1.016 1.00 0.00 S ATOM 0 H CYS A 13 1.896 3.115 0.010 1.00 0.00 H new ATOM 0 HA CYS A 13 3.666 2.138 1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.995 -0.073 1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.606 0.991 1.264 1.00 0.00 H new ATOM 195 N ASN A 14 4.788 1.733 -1.150 1.00 0.00 N ATOM 196 CA ASN A 14 6.020 1.542 -1.917 1.00 0.00 C ATOM 197 C ASN A 14 6.941 2.749 -1.781 1.00 0.00 C ATOM 198 O ASN A 14 8.162 2.625 -1.884 1.00 0.00 O ATOM 199 CB ASN A 14 5.717 1.277 -3.399 1.00 0.00 C ATOM 200 CG ASN A 14 4.876 2.374 -4.045 1.00 0.00 C ATOM 201 OD1 ASN A 14 3.657 2.267 -4.100 1.00 0.00 O ATOM 202 ND2 ASN A 14 5.507 3.446 -4.522 1.00 0.00 N ATOM 0 H ASN A 14 3.947 1.838 -1.717 1.00 0.00 H new ATOM 0 HA ASN A 14 6.527 0.668 -1.507 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.656 1.180 -3.944 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.194 0.325 -3.492 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.974 4.205 -4.947 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.523 3.508 -4.463 1.00 0.00 H new ATOM 209 N VAL A 15 6.347 3.913 -1.554 1.00 0.00 N ATOM 210 CA VAL A 15 7.102 5.145 -1.382 1.00 0.00 C ATOM 211 C VAL A 15 7.889 5.119 -0.075 1.00 0.00 C ATOM 212 O VAL A 15 9.050 5.532 -0.035 1.00 0.00 O ATOM 213 CB VAL A 15 6.177 6.386 -1.414 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.931 7.642 -0.997 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.579 6.573 -2.803 1.00 0.00 C ATOM 0 H VAL A 15 5.336 4.029 -1.484 1.00 0.00 H new ATOM 0 HA VAL A 15 7.800 5.217 -2.216 1.00 0.00 H new ATOM 0 HB VAL A 15 5.369 6.218 -0.702 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.257 8.498 -1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.313 7.518 0.016 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.764 7.810 -1.680 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.932 7.450 -2.805 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.381 6.711 -3.529 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.996 5.691 -3.070 1.00 0.00 H new ATOM 225 N ASN A 16 7.266 4.623 0.991 1.00 0.00 N ATOM 226 CA ASN A 16 7.943 4.540 2.281 1.00 0.00 C ATOM 227 C ASN A 16 9.013 3.460 2.227 1.00 0.00 C ATOM 228 O ASN A 16 10.202 3.765 2.112 1.00 0.00 O ATOM 229 CB ASN A 16 6.951 4.222 3.414 1.00 0.00 C ATOM 230 CG ASN A 16 5.840 5.246 3.559 1.00 0.00 C ATOM 231 OD1 ASN A 16 4.732 4.918 3.986 1.00 0.00 O ATOM 232 ND2 ASN A 16 6.118 6.489 3.215 1.00 0.00 N ATOM 0 H ASN A 16 6.307 4.277 0.988 1.00 0.00 H new ATOM 0 HA ASN A 16 8.399 5.508 2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.509 3.242 3.233 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.497 4.156 4.355 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.405 7.213 3.299 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.046 6.726 2.865 1.00 0.00 H new ATOM 239 N LYS A 17 8.575 2.199 2.267 1.00 0.00 N ATOM 240 CA LYS A 17 9.449 1.053 2.041 1.00 0.00 C ATOM 241 C LYS A 17 8.668 -0.262 2.211 1.00 0.00 C ATOM 242 O LYS A 17 8.677 -0.874 3.280 1.00 0.00 O ATOM 243 CB LYS A 17 10.696 1.074 2.970 1.00 0.00 C ATOM 244 CG LYS A 17 10.425 0.940 4.475 1.00 0.00 C ATOM 245 CD LYS A 17 9.737 2.176 5.057 1.00 0.00 C ATOM 246 CE LYS A 17 9.494 2.032 6.553 1.00 0.00 C ATOM 247 NZ LYS A 17 10.766 1.999 7.321 1.00 0.00 N ATOM 0 H LYS A 17 7.605 1.948 2.457 1.00 0.00 H new ATOM 0 HA LYS A 17 9.811 1.119 1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.361 0.264 2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.233 2.007 2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.802 0.064 4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.367 0.772 4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.352 3.056 4.871 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.787 2.338 4.548 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.880 2.862 6.903 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.932 1.118 6.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.561 2.088 8.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.255 1.098 7.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.374 2.788 7.020 1.00 0.00 H new ATOM 261 N VAL A 18 7.985 -0.706 1.157 1.00 0.00 N ATOM 262 CA VAL A 18 7.363 -2.027 1.160 1.00 0.00 C ATOM 263 C VAL A 18 7.299 -2.548 -0.277 1.00 0.00 C ATOM 264 O VAL A 18 7.079 -1.775 -1.215 1.00 0.00 O ATOM 265 CB VAL A 18 5.920 -2.060 1.789 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.698 -0.949 2.810 1.00 0.00 C ATOM 267 CG2 VAL A 18 4.841 -2.029 0.717 1.00 0.00 C ATOM 0 H VAL A 18 7.849 -0.175 0.297 1.00 0.00 H new ATOM 0 HA VAL A 18 7.984 -2.661 1.792 1.00 0.00 H new ATOM 0 HB VAL A 18 5.844 -3.007 2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.687 -1.020 3.211 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.418 -1.051 3.622 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.830 0.020 2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.859 -2.053 1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.939 -1.117 0.129 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.951 -2.895 0.064 1.00 0.00 H new ATOM 277 N PRO A 19 7.550 -3.847 -0.475 1.00 0.00 N ATOM 278 CA PRO A 19 7.337 -4.507 -1.763 1.00 0.00 C ATOM 279 C PRO A 19 5.858 -4.512 -2.152 1.00 0.00 C ATOM 280 O PRO A 19 4.991 -4.521 -1.274 1.00 0.00 O ATOM 281 CB PRO A 19 7.821 -5.944 -1.532 1.00 0.00 C ATOM 282 CG PRO A 19 8.642 -5.897 -0.289 1.00 0.00 C ATOM 283 CD PRO A 19 8.098 -4.762 0.532 1.00 0.00 C ATOM 0 HA PRO A 19 7.863 -3.998 -2.571 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.979 -6.628 -1.420 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.410 -6.300 -2.377 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.576 -6.838 0.257 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.694 -5.738 -0.524 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.330 -5.101 1.227 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.878 -4.286 1.126 1.00 0.00 H new ATOM 291 N PHE A 20 5.563 -4.510 -3.448 1.00 0.00 N ATOM 292 CA PHE A 20 4.174 -4.459 -3.912 1.00 0.00 C ATOM 293 C PHE A 20 3.344 -5.595 -3.311 1.00 0.00 C ATOM 294 O PHE A 20 2.224 -5.370 -2.847 1.00 0.00 O ATOM 295 CB PHE A 20 4.104 -4.514 -5.442 1.00 0.00 C ATOM 296 CG PHE A 20 2.711 -4.348 -5.983 1.00 0.00 C ATOM 297 CD1 PHE A 20 1.931 -5.455 -6.283 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.183 -3.085 -6.189 1.00 0.00 C ATOM 299 CE1 PHE A 20 0.652 -5.303 -6.780 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.905 -2.928 -6.686 1.00 0.00 C ATOM 301 CZ PHE A 20 0.138 -4.037 -6.982 1.00 0.00 C ATOM 0 H PHE A 20 6.258 -4.543 -4.193 1.00 0.00 H new ATOM 0 HA PHE A 20 3.755 -3.511 -3.575 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.742 -3.733 -5.856 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.507 -5.468 -5.783 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.329 -6.447 -6.126 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.777 -2.213 -5.958 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.054 -6.173 -7.010 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.505 -1.937 -6.843 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.862 -3.915 -7.371 1.00 0.00 H new ATOM 311 N ASP A 21 3.906 -6.801 -3.290 1.00 0.00 N ATOM 312 CA ASP A 21 3.194 -7.969 -2.772 1.00 0.00 C ATOM 313 C ASP A 21 2.877 -7.796 -1.289 1.00 0.00 C ATOM 314 O ASP A 21 1.865 -8.297 -0.799 1.00 0.00 O ATOM 315 CB ASP A 21 3.998 -9.258 -2.992 1.00 0.00 C ATOM 316 CG ASP A 21 5.211 -9.373 -2.091 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.249 -8.745 -2.392 1.00 0.00 O ATOM 318 OD2 ASP A 21 5.140 -10.106 -1.080 1.00 0.00 O ATOM 0 H ASP A 21 4.850 -6.996 -3.624 1.00 0.00 H new ATOM 0 HA ASP A 21 2.258 -8.053 -3.325 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.347 -10.116 -2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.322 -9.302 -4.032 1.00 0.00 H new ATOM 323 N GLN A 22 3.741 -7.084 -0.575 1.00 0.00 N ATOM 324 CA GLN A 22 3.492 -6.771 0.823 1.00 0.00 C ATOM 325 C GLN A 22 2.396 -5.713 0.938 1.00 0.00 C ATOM 326 O GLN A 22 1.550 -5.777 1.829 1.00 0.00 O ATOM 327 CB GLN A 22 4.762 -6.271 1.514 1.00 0.00 C ATOM 328 CG GLN A 22 4.554 -5.976 2.989 1.00 0.00 C ATOM 329 CD GLN A 22 5.733 -5.271 3.630 1.00 0.00 C ATOM 330 OE1 GLN A 22 6.880 -5.449 3.226 1.00 0.00 O ATOM 331 NE2 GLN A 22 5.458 -4.468 4.643 1.00 0.00 N ATOM 0 H GLN A 22 4.618 -6.714 -0.942 1.00 0.00 H new ATOM 0 HA GLN A 22 3.169 -7.687 1.318 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.547 -7.019 1.405 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.111 -5.368 1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.663 -5.360 3.107 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.367 -6.911 3.517 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.493 -4.346 4.950 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.211 -3.970 5.118 1.00 0.00 H new ATOM 340 N CYS A 23 2.414 -4.741 0.030 1.00 0.00 N ATOM 341 CA CYS A 23 1.393 -3.691 0.027 1.00 0.00 C ATOM 342 C CYS A 23 0.027 -4.312 -0.238 1.00 0.00 C ATOM 343 O CYS A 23 -0.966 -3.960 0.407 1.00 0.00 O ATOM 344 CB CYS A 23 1.700 -2.606 -1.024 1.00 0.00 C ATOM 345 SG CYS A 23 0.719 -1.084 -0.828 1.00 0.00 S ATOM 0 H CYS A 23 3.115 -4.656 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 23 1.393 -3.209 1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.759 -2.353 -0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.520 -3.016 -2.018 1.00 0.00 H new ATOM 350 N TYR A 24 -0.002 -5.261 -1.166 1.00 0.00 N ATOM 351 CA TYR A 24 -1.210 -6.011 -1.469 1.00 0.00 C ATOM 352 C TYR A 24 -1.646 -6.819 -0.248 1.00 0.00 C ATOM 353 O TYR A 24 -2.831 -6.950 0.036 1.00 0.00 O ATOM 354 CB TYR A 24 -0.969 -6.956 -2.657 1.00 0.00 C ATOM 355 CG TYR A 24 -2.236 -7.380 -3.352 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.635 -6.770 -4.531 1.00 0.00 C ATOM 357 CD2 TYR A 24 -3.038 -8.383 -2.827 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.799 -7.144 -5.167 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.201 -8.766 -3.457 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.580 -8.142 -4.627 1.00 0.00 C ATOM 361 OH TYR A 24 -5.743 -8.517 -5.260 1.00 0.00 O ATOM 0 H TYR A 24 0.807 -5.530 -1.726 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.999 -5.306 -1.733 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.316 -6.463 -3.377 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.442 -7.843 -2.305 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.024 -5.989 -4.958 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.745 -8.871 -1.909 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.097 -6.657 -6.084 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.813 -9.551 -3.037 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.176 -9.234 -4.751 1.00 0.00 H new ATOM 371 N GLN A 25 -0.671 -7.324 0.490 1.00 0.00 N ATOM 372 CA GLN A 25 -0.929 -8.220 1.606 1.00 0.00 C ATOM 373 C GLN A 25 -1.614 -7.478 2.750 1.00 0.00 C ATOM 374 O GLN A 25 -2.471 -8.027 3.443 1.00 0.00 O ATOM 375 CB GLN A 25 0.404 -8.817 2.081 1.00 0.00 C ATOM 376 CG GLN A 25 0.278 -9.902 3.141 1.00 0.00 C ATOM 377 CD GLN A 25 1.629 -10.451 3.547 1.00 0.00 C ATOM 378 OE1 GLN A 25 2.128 -11.407 2.952 1.00 0.00 O ATOM 379 NE2 GLN A 25 2.231 -9.851 4.559 1.00 0.00 N ATOM 0 H GLN A 25 0.317 -7.126 0.334 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.596 -9.018 1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.928 -9.230 1.219 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.025 -8.013 2.476 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.228 -9.497 4.017 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.344 -10.712 2.760 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.782 -9.062 5.024 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.144 -10.177 4.875 1.00 0.00 H new ATOM 388 N MET A 26 -1.234 -6.224 2.935 1.00 0.00 N ATOM 389 CA MET A 26 -1.740 -5.429 4.041 1.00 0.00 C ATOM 390 C MET A 26 -3.017 -4.670 3.673 1.00 0.00 C ATOM 391 O MET A 26 -4.015 -4.741 4.393 1.00 0.00 O ATOM 392 CB MET A 26 -0.655 -4.449 4.507 1.00 0.00 C ATOM 393 CG MET A 26 -1.157 -3.350 5.441 1.00 0.00 C ATOM 394 SD MET A 26 0.127 -2.149 5.861 1.00 0.00 S ATOM 395 CE MET A 26 0.714 -1.650 4.239 1.00 0.00 C ATOM 0 H MET A 26 -0.574 -5.734 2.331 1.00 0.00 H new ATOM 0 HA MET A 26 -1.997 -6.111 4.852 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.130 -5.010 5.014 1.00 0.00 H new ATOM 0 HB3 MET A 26 -0.201 -3.985 3.631 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.992 -2.832 4.970 1.00 0.00 H new ATOM 0 HG3 MET A 26 -1.538 -3.803 6.356 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.969 -0.590 4.254 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.598 -2.232 3.977 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.068 -1.825 3.500 1.00 0.00 H new ATOM 405 N CYS A 27 -3.003 -3.955 2.555 1.00 0.00 N ATOM 406 CA CYS A 27 -4.085 -3.019 2.263 1.00 0.00 C ATOM 407 C CYS A 27 -5.099 -3.539 1.247 1.00 0.00 C ATOM 408 O CYS A 27 -6.012 -2.807 0.861 1.00 0.00 O ATOM 409 CB CYS A 27 -3.525 -1.658 1.841 1.00 0.00 C ATOM 410 SG CYS A 27 -2.733 -0.774 3.228 1.00 0.00 S ATOM 0 H CYS A 27 -2.270 -4.002 1.847 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.641 -2.903 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.798 -1.799 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.331 -1.046 1.436 1.00 0.00 H new ATOM 415 N SER A 28 -4.967 -4.784 0.805 1.00 0.00 N ATOM 416 CA SER A 28 -6.053 -5.396 0.040 1.00 0.00 C ATOM 417 C SER A 28 -7.281 -5.629 0.941 1.00 0.00 C ATOM 418 O SER A 28 -8.389 -5.243 0.565 1.00 0.00 O ATOM 419 CB SER A 28 -5.631 -6.690 -0.674 1.00 0.00 C ATOM 420 OG SER A 28 -6.662 -7.164 -1.525 1.00 0.00 O ATOM 0 H SER A 28 -4.149 -5.375 0.954 1.00 0.00 H new ATOM 0 HA SER A 28 -6.322 -4.692 -0.748 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.728 -6.509 -1.257 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.386 -7.453 0.065 1.00 0.00 H new ATOM 0 HG SER A 28 -6.271 -7.701 -2.245 1.00 0.00 H new ATOM 426 N PRO A 29 -7.124 -6.246 2.148 1.00 0.00 N ATOM 427 CA PRO A 29 -8.238 -6.396 3.104 1.00 0.00 C ATOM 428 C PRO A 29 -8.835 -5.058 3.537 1.00 0.00 C ATOM 429 O PRO A 29 -9.978 -4.994 3.996 1.00 0.00 O ATOM 430 CB PRO A 29 -7.597 -7.099 4.305 1.00 0.00 C ATOM 431 CG PRO A 29 -6.427 -7.818 3.729 1.00 0.00 C ATOM 432 CD PRO A 29 -5.899 -6.909 2.650 1.00 0.00 C ATOM 0 HA PRO A 29 -9.068 -6.946 2.659 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.288 -6.383 5.067 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.294 -7.790 4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.669 -8.010 4.489 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.721 -8.785 3.321 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.182 -6.189 3.044 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.391 -7.468 1.864 1.00 0.00 H new ATOM 440 N LEU A 30 -8.050 -3.998 3.406 1.00 0.00 N ATOM 441 CA LEU A 30 -8.514 -2.646 3.705 1.00 0.00 C ATOM 442 C LEU A 30 -9.684 -2.318 2.790 1.00 0.00 C ATOM 443 O LEU A 30 -10.726 -1.834 3.231 1.00 0.00 O ATOM 444 CB LEU A 30 -7.354 -1.644 3.508 1.00 0.00 C ATOM 445 CG LEU A 30 -7.561 -0.214 4.050 1.00 0.00 C ATOM 446 CD1 LEU A 30 -6.253 0.562 3.966 1.00 0.00 C ATOM 447 CD2 LEU A 30 -8.647 0.532 3.283 1.00 0.00 C ATOM 0 H LEU A 30 -7.081 -4.047 3.092 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.846 -2.577 4.741 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.464 -2.059 3.981 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.145 -1.574 2.441 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.881 -0.296 5.089 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.403 1.571 4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.492 0.057 4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.927 0.614 2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.761 1.534 3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.367 0.602 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.590 -0.007 3.372 1.00 0.00 H new ATOM 459 N GLU A 31 -9.503 -2.614 1.516 1.00 0.00 N ATOM 460 CA GLU A 31 -10.530 -2.344 0.523 1.00 0.00 C ATOM 461 C GLU A 31 -11.563 -3.465 0.548 1.00 0.00 C ATOM 462 O GLU A 31 -12.673 -3.290 1.053 1.00 0.00 O ATOM 463 CB GLU A 31 -9.898 -2.212 -0.873 1.00 0.00 C ATOM 464 CG GLU A 31 -10.663 -1.293 -1.829 1.00 0.00 C ATOM 465 CD GLU A 31 -12.075 -1.756 -2.101 1.00 0.00 C ATOM 466 OE1 GLU A 31 -13.004 -1.246 -1.442 1.00 0.00 O ATOM 467 OE2 GLU A 31 -12.258 -2.629 -2.975 1.00 0.00 O ATOM 0 H GLU A 31 -8.655 -3.041 1.143 1.00 0.00 H new ATOM 0 HA GLU A 31 -11.026 -1.402 0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.881 -1.837 -0.764 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.826 -3.203 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.692 -0.287 -1.410 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.121 -1.229 -2.772 1.00 0.00 H new