USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 128 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 23 GLY C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ -138:sc= 0.0904 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.0907 USER MOD Single : A 5 ASN : amide:sc= -0.0458 X(o=-0.046,f=-0.003) USER MOD Single : A 9 HIS : no HD1:sc= 1.16 K(o=1.2,f=-4.1!) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.095 F(o=-0.61,f=-0.095) USER MOD Single : A 13 SER OG : rot -95:sc= 0.683 USER MOD Single : A 14 ASN : amide:sc= -1.22 K(o=-1.2,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.540 4.776 5.668 1.00 0.00 N ATOM 2 CA GLY A 1 6.419 3.954 6.857 1.00 0.00 C ATOM 3 C GLY A 1 6.153 2.498 6.529 1.00 0.00 C ATOM 4 O GLY A 1 6.953 1.841 5.868 1.00 0.00 O ATOM 0 H1 GLY A 1 7.328 5.444 5.787 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.722 4.169 4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.335 4.030 7.443 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.610 4.337 7.479 1.00 0.00 H new ATOM 8 N CYS A 2 5.025 1.997 6.999 1.00 0.00 N ATOM 9 CA CYS A 2 4.645 0.614 6.755 1.00 0.00 C ATOM 10 C CYS A 2 4.025 0.465 5.365 1.00 0.00 C ATOM 11 O CYS A 2 4.264 -0.522 4.674 1.00 0.00 O ATOM 12 CB CYS A 2 3.656 0.140 7.828 1.00 0.00 C ATOM 13 SG CYS A 2 3.573 -1.671 8.043 1.00 0.00 S ATOM 0 H CYS A 2 4.353 2.528 7.554 1.00 0.00 H new ATOM 0 HA CYS A 2 5.541 -0.004 6.803 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.930 0.593 8.781 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.662 0.508 7.574 1.00 0.00 H new ATOM 18 N CYS A 3 3.217 1.447 4.975 1.00 0.00 N ATOM 19 CA CYS A 3 2.527 1.435 3.683 1.00 0.00 C ATOM 20 C CYS A 3 3.482 1.322 2.494 1.00 0.00 C ATOM 21 O CYS A 3 3.115 0.766 1.458 1.00 0.00 O ATOM 22 CB CYS A 3 1.658 2.685 3.539 1.00 0.00 C ATOM 23 SG CYS A 3 0.455 2.913 4.890 1.00 0.00 S ATOM 0 H CYS A 3 3.021 2.272 5.542 1.00 0.00 H new ATOM 0 HA CYS A 3 1.901 0.543 3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.305 3.561 3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.120 2.634 2.592 1.00 0.00 H new ATOM 28 N SER A 4 4.696 1.843 2.634 1.00 0.00 N ATOM 29 CA SER A 4 5.678 1.778 1.557 1.00 0.00 C ATOM 30 C SER A 4 6.126 0.337 1.306 1.00 0.00 C ATOM 31 O SER A 4 6.664 0.017 0.247 1.00 0.00 O ATOM 32 CB SER A 4 6.876 2.671 1.878 1.00 0.00 C ATOM 33 OG SER A 4 7.167 2.651 3.263 1.00 0.00 O ATOM 0 H SER A 4 5.023 2.313 3.478 1.00 0.00 H new ATOM 0 HA SER A 4 5.208 2.143 0.644 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.746 2.334 1.315 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.668 3.693 1.561 1.00 0.00 H new ATOM 0 HG SER A 4 7.938 3.228 3.444 1.00 0.00 H new ATOM 39 N ASN A 5 5.876 -0.532 2.277 1.00 0.00 N ATOM 40 CA ASN A 5 6.233 -1.938 2.153 1.00 0.00 C ATOM 41 C ASN A 5 5.094 -2.697 1.489 1.00 0.00 C ATOM 42 O ASN A 5 3.947 -2.598 1.918 1.00 0.00 O ATOM 43 CB ASN A 5 6.536 -2.543 3.528 1.00 0.00 C ATOM 44 CG ASN A 5 7.838 -2.035 4.113 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.909 -2.260 3.557 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.753 -1.346 5.241 1.00 0.00 N ATOM 0 H ASN A 5 5.427 -0.287 3.159 1.00 0.00 H new ATOM 0 HA ASN A 5 7.129 -2.019 1.538 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.719 -2.310 4.211 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.580 -3.629 3.442 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.598 -0.980 5.680 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.843 -1.181 5.671 1.00 0.00 H new ATOM 53 N PRO A 6 5.397 -3.448 0.418 1.00 0.00 N ATOM 54 CA PRO A 6 4.397 -4.214 -0.342 1.00 0.00 C ATOM 55 C PRO A 6 3.505 -5.100 0.528 1.00 0.00 C ATOM 56 O PRO A 6 2.291 -5.142 0.336 1.00 0.00 O ATOM 57 CB PRO A 6 5.250 -5.075 -1.275 1.00 0.00 C ATOM 58 CG PRO A 6 6.504 -4.295 -1.462 1.00 0.00 C ATOM 59 CD PRO A 6 6.749 -3.585 -0.160 1.00 0.00 C ATOM 0 HA PRO A 6 3.698 -3.550 -0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.453 -6.053 -0.838 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.746 -5.249 -2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.338 -4.951 -1.711 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.402 -3.583 -2.281 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.408 -4.158 0.492 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.220 -2.614 -0.315 1.00 0.00 H new ATOM 67 N VAL A 7 4.110 -5.805 1.477 1.00 0.00 N ATOM 68 CA VAL A 7 3.366 -6.693 2.363 1.00 0.00 C ATOM 69 C VAL A 7 2.367 -5.912 3.209 1.00 0.00 C ATOM 70 O VAL A 7 1.193 -6.267 3.298 1.00 0.00 O ATOM 71 CB VAL A 7 4.313 -7.479 3.295 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.530 -8.435 4.185 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.357 -8.234 2.484 1.00 0.00 C ATOM 0 H VAL A 7 5.114 -5.779 1.653 1.00 0.00 H new ATOM 0 HA VAL A 7 2.827 -7.397 1.729 1.00 0.00 H new ATOM 0 HB VAL A 7 4.827 -6.764 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.220 -8.977 4.832 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.827 -7.869 4.797 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.982 -9.144 3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.015 -8.782 3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.860 -8.935 1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.945 -7.527 1.899 1.00 0.00 H new ATOM 83 N CYS A 8 2.843 -4.840 3.821 1.00 0.00 N ATOM 84 CA CYS A 8 1.995 -4.004 4.660 1.00 0.00 C ATOM 85 C CYS A 8 0.954 -3.288 3.817 1.00 0.00 C ATOM 86 O CYS A 8 -0.191 -3.144 4.227 1.00 0.00 O ATOM 87 CB CYS A 8 2.834 -2.977 5.408 1.00 0.00 C ATOM 88 SG CYS A 8 2.021 -2.259 6.873 1.00 0.00 S ATOM 0 H CYS A 8 3.811 -4.527 3.754 1.00 0.00 H new ATOM 0 HA CYS A 8 1.491 -4.648 5.380 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.767 -3.446 5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.096 -2.171 4.722 1.00 0.00 H new ATOM 93 N HIS A 9 1.370 -2.831 2.644 1.00 0.00 N ATOM 94 CA HIS A 9 0.485 -2.115 1.729 1.00 0.00 C ATOM 95 C HIS A 9 -0.681 -2.997 1.310 1.00 0.00 C ATOM 96 O HIS A 9 -1.805 -2.526 1.183 1.00 0.00 O ATOM 97 CB HIS A 9 1.251 -1.656 0.489 1.00 0.00 C ATOM 98 CG HIS A 9 0.594 -0.520 -0.243 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.141 0.069 -1.364 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.570 0.136 -0.009 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.345 1.036 -1.785 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.699 1.097 -0.981 1.00 0.00 N ATOM 0 H HIS A 9 2.323 -2.944 2.299 1.00 0.00 H new ATOM 0 HA HIS A 9 0.098 -1.240 2.252 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.255 -1.353 0.785 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.361 -2.500 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.266 -0.061 0.793 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.520 1.669 -2.642 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.476 1.752 -1.067 1.00 0.00 H new ATOM 111 N LEU A 10 -0.397 -4.272 1.090 1.00 0.00 N ATOM 112 CA LEU A 10 -1.423 -5.228 0.685 1.00 0.00 C ATOM 113 C LEU A 10 -2.478 -5.366 1.780 1.00 0.00 C ATOM 114 O LEU A 10 -3.676 -5.257 1.522 1.00 0.00 O ATOM 115 CB LEU A 10 -0.791 -6.590 0.383 1.00 0.00 C ATOM 116 CG LEU A 10 -1.759 -7.660 -0.129 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.368 -7.241 -1.458 1.00 0.00 C ATOM 118 CD2 LEU A 10 -1.046 -8.997 -0.265 1.00 0.00 C ATOM 0 H LEU A 10 0.537 -4.672 1.185 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.905 -4.859 -0.220 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.004 -6.451 -0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.313 -6.960 1.290 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.566 -7.770 0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.053 -8.015 -1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.913 -6.306 -1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.576 -7.102 -2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.747 -9.748 -0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.220 -8.899 -0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.659 -9.304 0.707 1.00 0.00 H new ATOM 130 N GLU A 11 -2.013 -5.589 3.004 1.00 0.00 N ATOM 131 CA GLU A 11 -2.899 -5.728 4.154 1.00 0.00 C ATOM 132 C GLU A 11 -3.595 -4.400 4.446 1.00 0.00 C ATOM 133 O GLU A 11 -4.810 -4.329 4.623 1.00 0.00 O ATOM 134 CB GLU A 11 -2.090 -6.178 5.377 1.00 0.00 C ATOM 135 CG GLU A 11 -2.907 -6.320 6.653 1.00 0.00 C ATOM 136 CD GLU A 11 -3.877 -7.484 6.609 1.00 0.00 C ATOM 137 OE1 GLU A 11 -4.763 -7.488 5.732 1.00 0.00 O ATOM 138 OE2 GLU A 11 -3.749 -8.388 7.457 1.00 0.00 O ATOM 0 H GLU A 11 -1.021 -5.678 3.226 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.658 -6.478 3.931 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.618 -7.135 5.154 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.288 -5.460 5.551 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.231 -6.449 7.498 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.462 -5.398 6.827 1.00 0.00 H new ATOM 145 N HIS A 12 -2.809 -3.337 4.473 1.00 0.00 N ATOM 146 CA HIS A 12 -3.327 -2.001 4.728 1.00 0.00 C ATOM 147 C HIS A 12 -3.726 -1.340 3.416 1.00 0.00 C ATOM 148 O HIS A 12 -3.470 -0.155 3.200 1.00 0.00 O ATOM 149 CB HIS A 12 -2.288 -1.120 5.444 1.00 0.00 C ATOM 150 CG HIS A 12 -1.773 -1.663 6.747 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.663 -2.933 7.208 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.261 -0.855 7.742 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.099 -2.868 8.458 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -0.864 -1.605 8.756 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.801 -3.373 4.320 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.198 -2.101 5.376 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.442 -0.967 4.774 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.731 -0.141 5.627 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.195 0.222 7.699 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.883 -3.714 9.094 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.447 -1.264 9.622 1.00 0.00 H new ATOM 163 N SER A 13 -4.342 -2.115 2.541 1.00 0.00 N ATOM 164 CA SER A 13 -4.765 -1.621 1.242 1.00 0.00 C ATOM 165 C SER A 13 -5.810 -0.526 1.377 1.00 0.00 C ATOM 166 O SER A 13 -5.711 0.517 0.738 1.00 0.00 O ATOM 167 CB SER A 13 -5.308 -2.777 0.413 1.00 0.00 C ATOM 168 OG SER A 13 -6.038 -3.679 1.229 1.00 0.00 O ATOM 0 H SER A 13 -4.562 -3.097 2.708 1.00 0.00 H new ATOM 0 HA SER A 13 -3.901 -1.187 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.951 -2.393 -0.379 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.485 -3.302 -0.072 1.00 0.00 H new ATOM 0 HG SER A 13 -5.450 -4.407 1.519 1.00 0.00 H new ATOM 174 N ASN A 14 -6.806 -0.767 2.213 1.00 0.00 N ATOM 175 CA ASN A 14 -7.867 0.206 2.430 1.00 0.00 C ATOM 176 C ASN A 14 -7.413 1.296 3.399 1.00 0.00 C ATOM 177 O ASN A 14 -7.959 2.397 3.404 1.00 0.00 O ATOM 178 CB ASN A 14 -9.147 -0.484 2.927 1.00 0.00 C ATOM 179 CG ASN A 14 -8.965 -1.227 4.237 1.00 0.00 C ATOM 180 OD1 ASN A 14 -8.871 -0.624 5.300 1.00 0.00 O ATOM 181 ND2 ASN A 14 -8.904 -2.550 4.167 1.00 0.00 N ATOM 0 H ASN A 14 -6.903 -1.627 2.753 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.095 0.682 1.476 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.930 0.265 3.049 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.491 -1.184 2.166 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.775 -3.100 5.016 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.986 -3.017 3.264 1.00 0.00 H new ATOM 188 N LEU A 15 -6.410 0.981 4.213 1.00 0.00 N ATOM 189 CA LEU A 15 -5.884 1.935 5.185 1.00 0.00 C ATOM 190 C LEU A 15 -4.997 2.983 4.518 1.00 0.00 C ATOM 191 O LEU A 15 -5.133 4.177 4.770 1.00 0.00 O ATOM 192 CB LEU A 15 -5.076 1.231 6.287 1.00 0.00 C ATOM 193 CG LEU A 15 -5.869 0.356 7.270 1.00 0.00 C ATOM 194 CD1 LEU A 15 -7.160 1.042 7.692 1.00 0.00 C ATOM 195 CD2 LEU A 15 -6.146 -1.018 6.679 1.00 0.00 C ATOM 0 H LEU A 15 -5.945 0.073 4.219 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.748 2.427 5.632 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.320 0.607 5.809 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.546 1.992 6.860 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.258 0.217 8.162 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.702 0.401 8.388 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.927 1.989 8.178 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.778 1.227 6.813 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.708 -1.616 7.396 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.726 -0.910 5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.202 -1.514 6.454 1.00 0.00 H new ATOM 207 N CYS A 16 -4.071 2.524 3.690 1.00 0.00 N ATOM 208 CA CYS A 16 -3.143 3.426 3.017 1.00 0.00 C ATOM 209 C CYS A 16 -3.688 3.873 1.663 1.00 0.00 C ATOM 210 O CYS A 16 -3.486 5.013 1.239 1.00 0.00 O ATOM 211 CB CYS A 16 -1.783 2.749 2.825 1.00 0.00 C ATOM 212 SG CYS A 16 -1.169 1.850 4.291 1.00 0.00 S ATOM 0 H CYS A 16 -3.941 1.537 3.467 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.023 4.306 3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.853 2.052 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.051 3.507 2.546 1.00 0.00 H new ATOM 217 N GLY A 17 -4.367 2.963 0.977 1.00 0.00 N ATOM 218 CA GLY A 17 -4.908 3.277 -0.326 1.00 0.00 C ATOM 219 C GLY A 17 -3.811 3.494 -1.346 1.00 0.00 C ATOM 220 O GLY A 17 -2.901 2.669 -1.479 1.00 0.00 O ATOM 0 H GLY A 17 -4.552 2.014 1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.558 2.466 -0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.525 4.173 -0.258 1.00 0.00 H new ATOM 224 N ALA A 18 -3.885 4.609 -2.053 1.00 0.00 N ATOM 225 CA ALA A 18 -2.891 4.948 -3.059 1.00 0.00 C ATOM 226 C ALA A 18 -2.466 6.403 -2.907 1.00 0.00 C ATOM 227 O ALA A 18 -2.372 7.142 -3.883 1.00 0.00 O ATOM 228 CB ALA A 18 -3.441 4.688 -4.455 1.00 0.00 C ATOM 0 H ALA A 18 -4.628 5.300 -1.948 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.014 4.317 -2.916 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.686 4.946 -5.197 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.701 3.634 -4.553 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.331 5.297 -4.615 1.00 0.00 H new ATOM 234 N GLY A 19 -2.215 6.805 -1.667 1.00 0.00 N ATOM 235 CA GLY A 19 -1.804 8.169 -1.401 1.00 0.00 C ATOM 236 C GLY A 19 -1.621 8.430 0.077 1.00 0.00 C ATOM 237 O GLY A 19 -0.677 9.107 0.484 1.00 0.00 O ATOM 0 H GLY A 19 -2.289 6.210 -0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.869 8.374 -1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.550 8.856 -1.800 1.00 0.00 H new ATOM 241 N GLY A 20 -2.526 7.889 0.883 1.00 0.00 N ATOM 242 CA GLY A 20 -2.444 8.071 2.316 1.00 0.00 C ATOM 243 C GLY A 20 -1.263 7.341 2.917 1.00 0.00 C ATOM 244 O GLY A 20 -1.064 6.154 2.649 1.00 0.00 O ATOM 0 H GLY A 20 -3.316 7.327 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.365 9.134 2.542 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.364 7.714 2.779 1.00 0.00 H new ATOM 248 N ALA A 21 -0.483 8.059 3.724 1.00 0.00 N ATOM 249 CA ALA A 21 0.696 7.498 4.378 1.00 0.00 C ATOM 250 C ALA A 21 1.656 6.887 3.360 1.00 0.00 C ATOM 251 O ALA A 21 1.940 5.691 3.398 1.00 0.00 O ATOM 252 CB ALA A 21 0.290 6.471 5.428 1.00 0.00 C ATOM 0 H ALA A 21 -0.650 9.041 3.941 1.00 0.00 H new ATOM 0 HA ALA A 21 1.221 8.311 4.880 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.183 6.065 5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.337 6.949 6.181 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.266 5.664 4.951 1.00 0.00 H new ATOM 258 N ALA A 22 2.146 7.719 2.444 1.00 0.00 N ATOM 259 CA ALA A 22 3.071 7.277 1.401 1.00 0.00 C ATOM 260 C ALA A 22 4.465 6.975 1.964 1.00 0.00 C ATOM 261 O ALA A 22 5.471 7.495 1.483 1.00 0.00 O ATOM 262 CB ALA A 22 3.156 8.327 0.302 1.00 0.00 C ATOM 0 H ALA A 22 1.916 8.712 2.403 1.00 0.00 H new ATOM 0 HA ALA A 22 2.683 6.348 0.982 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.847 7.990 -0.471 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.169 8.477 -0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.513 9.267 0.723 1.00 0.00 H new ATOM 268 N GLY A 23 4.512 6.130 2.982 1.00 0.00 N ATOM 269 CA GLY A 23 5.763 5.758 3.599 1.00 0.00 C ATOM 270 C GLY A 23 5.538 4.873 4.804 1.00 0.00 C ATOM 271 O GLY A 23 4.461 4.287 4.951 1.00 0.00 O ATOM 0 H GLY A 23 3.690 5.690 3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.388 5.237 2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.304 6.655 3.900 1.00 0.00 H new TER 275 GLY A 23