USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 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 H1 : A 1 GLY N : A 23 GLY C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 23 GLY C :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.14 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -64:sc= 0.179 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 9 HIS : no HD1:sc= 0.668 K(o=0.67,f=-2.3!) USER MOD Single : A 12 HIS : no HD1:sc= -1.83 K(o=-1.8,f=-1.1) USER MOD Single : A 13 SER OG : rot -96:sc= 0.956 USER MOD Single : A 14 ASN : amide:sc= 0.0144 K(o=0.014,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.673 4.374 5.664 1.00 0.00 N ATOM 2 CA GLY A 1 6.197 3.559 6.761 1.00 0.00 C ATOM 3 C GLY A 1 5.681 2.204 6.319 1.00 0.00 C ATOM 4 O GLY A 1 6.260 1.564 5.446 1.00 0.00 O ATOM 0 H3 GLY A 1 7.012 5.286 6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.006 3.416 7.477 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.401 4.091 7.282 1.00 0.00 H new ATOM 8 N CYS A 2 4.589 1.772 6.938 1.00 0.00 N ATOM 9 CA CYS A 2 3.972 0.479 6.640 1.00 0.00 C ATOM 10 C CYS A 2 3.621 0.334 5.164 1.00 0.00 C ATOM 11 O CYS A 2 4.069 -0.598 4.501 1.00 0.00 O ATOM 12 CB CYS A 2 2.710 0.311 7.493 1.00 0.00 C ATOM 13 SG CYS A 2 1.469 -0.850 6.823 1.00 0.00 S ATOM 0 H CYS A 2 4.104 2.305 7.660 1.00 0.00 H new ATOM 0 HA CYS A 2 4.697 -0.299 6.879 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.004 -0.029 8.486 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.241 1.287 7.617 1.00 0.00 H new ATOM 18 N CYS A 3 2.804 1.245 4.668 1.00 0.00 N ATOM 19 CA CYS A 3 2.356 1.215 3.277 1.00 0.00 C ATOM 20 C CYS A 3 3.506 1.240 2.274 1.00 0.00 C ATOM 21 O CYS A 3 3.339 0.822 1.130 1.00 0.00 O ATOM 22 CB CYS A 3 1.398 2.368 3.016 1.00 0.00 C ATOM 23 SG CYS A 3 -0.117 2.292 4.021 1.00 0.00 S ATOM 0 H CYS A 3 2.431 2.025 5.210 1.00 0.00 H new ATOM 0 HA CYS A 3 1.842 0.265 3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.911 3.309 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.125 2.372 1.961 1.00 0.00 H new ATOM 28 N SER A 4 4.668 1.711 2.701 1.00 0.00 N ATOM 29 CA SER A 4 5.833 1.755 1.830 1.00 0.00 C ATOM 30 C SER A 4 6.293 0.333 1.515 1.00 0.00 C ATOM 31 O SER A 4 6.883 0.070 0.469 1.00 0.00 O ATOM 32 CB SER A 4 6.951 2.559 2.489 1.00 0.00 C ATOM 33 OG SER A 4 6.475 3.835 2.888 1.00 0.00 O ATOM 0 H SER A 4 4.829 2.067 3.643 1.00 0.00 H new ATOM 0 HA SER A 4 5.569 2.248 0.895 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.333 2.019 3.355 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.782 2.675 1.794 1.00 0.00 H new ATOM 0 HG SER A 4 6.215 4.349 2.096 1.00 0.00 H new ATOM 39 N ASN A 5 5.976 -0.582 2.421 1.00 0.00 N ATOM 40 CA ASN A 5 6.309 -1.987 2.250 1.00 0.00 C ATOM 41 C ASN A 5 5.179 -2.686 1.511 1.00 0.00 C ATOM 42 O ASN A 5 4.016 -2.544 1.882 1.00 0.00 O ATOM 43 CB ASN A 5 6.543 -2.657 3.608 1.00 0.00 C ATOM 44 CG ASN A 5 7.909 -2.347 4.183 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.931 -2.727 3.618 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.937 -1.655 5.310 1.00 0.00 N ATOM 0 H ASN A 5 5.484 -0.372 3.289 1.00 0.00 H new ATOM 0 HA ASN A 5 7.228 -2.065 1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.775 -2.328 4.308 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.435 -3.736 3.500 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.831 -1.418 5.741 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.065 -1.358 5.748 1.00 0.00 H new ATOM 53 N PRO A 6 5.500 -3.434 0.446 1.00 0.00 N ATOM 54 CA PRO A 6 4.503 -4.140 -0.371 1.00 0.00 C ATOM 55 C PRO A 6 3.566 -5.032 0.445 1.00 0.00 C ATOM 56 O PRO A 6 2.355 -5.030 0.226 1.00 0.00 O ATOM 57 CB PRO A 6 5.349 -4.991 -1.332 1.00 0.00 C ATOM 58 CG PRO A 6 6.744 -4.936 -0.803 1.00 0.00 C ATOM 59 CD PRO A 6 6.860 -3.632 -0.071 1.00 0.00 C ATOM 0 HA PRO A 6 3.840 -3.434 -0.871 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.985 -6.018 -1.369 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.300 -4.599 -2.348 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.942 -5.776 -0.137 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.471 -4.994 -1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.596 -3.682 0.732 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.164 -2.821 -0.733 1.00 0.00 H new ATOM 67 N VAL A 7 4.129 -5.790 1.380 1.00 0.00 N ATOM 68 CA VAL A 7 3.338 -6.688 2.215 1.00 0.00 C ATOM 69 C VAL A 7 2.365 -5.909 3.092 1.00 0.00 C ATOM 70 O VAL A 7 1.174 -6.213 3.142 1.00 0.00 O ATOM 71 CB VAL A 7 4.243 -7.557 3.115 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.410 -8.478 3.996 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.221 -8.360 2.271 1.00 0.00 C ATOM 0 H VAL A 7 5.129 -5.801 1.579 1.00 0.00 H new ATOM 0 HA VAL A 7 2.776 -7.335 1.542 1.00 0.00 H new ATOM 0 HB VAL A 7 4.813 -6.894 3.765 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.071 -9.080 4.620 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.755 -7.880 4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.807 -9.134 3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.851 -8.966 2.922 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.668 -9.010 1.593 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.846 -7.680 1.693 1.00 0.00 H new ATOM 83 N CYS A 8 2.880 -4.902 3.776 1.00 0.00 N ATOM 84 CA CYS A 8 2.062 -4.080 4.657 1.00 0.00 C ATOM 85 C CYS A 8 1.041 -3.282 3.850 1.00 0.00 C ATOM 86 O CYS A 8 -0.086 -3.084 4.290 1.00 0.00 O ATOM 87 CB CYS A 8 2.941 -3.138 5.472 1.00 0.00 C ATOM 88 SG CYS A 8 2.266 -2.694 7.109 1.00 0.00 S ATOM 0 H CYS A 8 3.863 -4.632 3.739 1.00 0.00 H new ATOM 0 HA CYS A 8 1.526 -4.738 5.341 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.918 -3.602 5.610 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.100 -2.224 4.899 1.00 0.00 H new ATOM 93 N HIS A 9 1.450 -2.828 2.669 1.00 0.00 N ATOM 94 CA HIS A 9 0.576 -2.051 1.790 1.00 0.00 C ATOM 95 C HIS A 9 -0.617 -2.889 1.355 1.00 0.00 C ATOM 96 O HIS A 9 -1.743 -2.404 1.316 1.00 0.00 O ATOM 97 CB HIS A 9 1.342 -1.573 0.554 1.00 0.00 C ATOM 98 CG HIS A 9 0.670 -0.454 -0.196 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.270 0.214 -1.242 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.558 0.106 -0.053 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.443 1.132 -1.710 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.675 1.088 -1.008 1.00 0.00 N ATOM 0 H HIS A 9 2.386 -2.985 2.295 1.00 0.00 H new ATOM 0 HA HIS A 9 0.222 -1.183 2.346 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.335 -1.244 0.861 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.480 -2.417 -0.122 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.305 -0.169 0.676 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.647 1.806 -2.529 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.490 1.684 -1.151 1.00 0.00 H new ATOM 111 N LEU A 10 -0.354 -4.145 1.026 1.00 0.00 N ATOM 112 CA LEU A 10 -1.402 -5.062 0.593 1.00 0.00 C ATOM 113 C LEU A 10 -2.392 -5.304 1.729 1.00 0.00 C ATOM 114 O LEU A 10 -3.606 -5.232 1.538 1.00 0.00 O ATOM 115 CB LEU A 10 -0.789 -6.390 0.134 1.00 0.00 C ATOM 116 CG LEU A 10 -1.786 -7.431 -0.381 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.482 -6.931 -1.637 1.00 0.00 C ATOM 118 CD2 LEU A 10 -1.082 -8.753 -0.648 1.00 0.00 C ATOM 0 H LEU A 10 0.580 -4.555 1.050 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.934 -4.614 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.066 -6.183 -0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.236 -6.823 0.968 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.543 -7.592 0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.187 -7.685 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.019 -6.009 -1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.740 -6.740 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.805 -9.483 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.304 -8.606 -1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.632 -9.119 0.275 1.00 0.00 H new ATOM 130 N GLU A 11 -1.854 -5.576 2.910 1.00 0.00 N ATOM 131 CA GLU A 11 -2.662 -5.822 4.098 1.00 0.00 C ATOM 132 C GLU A 11 -3.432 -4.561 4.493 1.00 0.00 C ATOM 133 O GLU A 11 -4.641 -4.587 4.708 1.00 0.00 O ATOM 134 CB GLU A 11 -1.750 -6.271 5.244 1.00 0.00 C ATOM 135 CG GLU A 11 -2.475 -6.581 6.544 1.00 0.00 C ATOM 136 CD GLU A 11 -3.419 -7.758 6.423 1.00 0.00 C ATOM 137 OE1 GLU A 11 -2.958 -8.845 6.022 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.611 -7.594 6.746 1.00 0.00 O ATOM 0 H GLU A 11 -0.849 -5.632 3.072 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.387 -6.607 3.883 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.202 -7.159 4.928 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.013 -5.491 5.431 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.742 -6.788 7.323 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.036 -5.702 6.860 1.00 0.00 H new ATOM 145 N HIS A 12 -2.718 -3.449 4.575 1.00 0.00 N ATOM 146 CA HIS A 12 -3.323 -2.171 4.940 1.00 0.00 C ATOM 147 C HIS A 12 -3.716 -1.396 3.688 1.00 0.00 C ATOM 148 O HIS A 12 -3.501 -0.184 3.596 1.00 0.00 O ATOM 149 CB HIS A 12 -2.365 -1.324 5.798 1.00 0.00 C ATOM 150 CG HIS A 12 -1.866 -2.002 7.046 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.454 -1.306 8.164 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.684 -3.311 7.339 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.049 -2.159 9.087 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.179 -3.381 8.613 1.00 0.00 N ATOM 0 H HIS A 12 -1.715 -3.403 4.394 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.215 -2.381 5.530 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.507 -1.041 5.188 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.873 -0.402 6.081 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.897 -4.147 6.689 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.674 -1.899 10.066 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.943 -4.239 9.111 1.00 0.00 H new ATOM 163 N SER A 13 -4.283 -2.105 2.726 1.00 0.00 N ATOM 164 CA SER A 13 -4.702 -1.507 1.467 1.00 0.00 C ATOM 165 C SER A 13 -5.852 -0.533 1.672 1.00 0.00 C ATOM 166 O SER A 13 -5.931 0.494 1.007 1.00 0.00 O ATOM 167 CB SER A 13 -5.103 -2.606 0.489 1.00 0.00 C ATOM 168 OG SER A 13 -5.850 -3.617 1.144 1.00 0.00 O ATOM 0 H SER A 13 -4.466 -3.106 2.794 1.00 0.00 H new ATOM 0 HA SER A 13 -3.864 -0.944 1.056 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.693 -2.179 -0.322 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.211 -3.041 0.039 1.00 0.00 H new ATOM 0 HG SER A 13 -5.253 -4.350 1.401 1.00 0.00 H new ATOM 174 N ASN A 14 -6.737 -0.868 2.590 1.00 0.00 N ATOM 175 CA ASN A 14 -7.897 -0.036 2.893 1.00 0.00 C ATOM 176 C ASN A 14 -7.491 1.289 3.538 1.00 0.00 C ATOM 177 O ASN A 14 -8.255 2.250 3.524 1.00 0.00 O ATOM 178 CB ASN A 14 -8.859 -0.787 3.821 1.00 0.00 C ATOM 179 CG ASN A 14 -8.286 -1.001 5.212 1.00 0.00 C ATOM 180 OD1 ASN A 14 -7.192 -1.541 5.374 1.00 0.00 O ATOM 181 ND2 ASN A 14 -9.024 -0.581 6.228 1.00 0.00 N ATOM 0 H ASN A 14 -6.678 -1.720 3.148 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.395 0.186 1.950 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.792 -0.229 3.899 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.102 -1.754 3.380 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.690 -0.701 7.184 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.926 -0.138 6.054 1.00 0.00 H new ATOM 188 N LEU A 15 -6.302 1.324 4.130 1.00 0.00 N ATOM 189 CA LEU A 15 -5.825 2.525 4.805 1.00 0.00 C ATOM 190 C LEU A 15 -5.184 3.528 3.848 1.00 0.00 C ATOM 191 O LEU A 15 -5.545 4.702 3.838 1.00 0.00 O ATOM 192 CB LEU A 15 -4.832 2.151 5.907 1.00 0.00 C ATOM 193 CG LEU A 15 -5.404 1.277 7.027 1.00 0.00 C ATOM 194 CD1 LEU A 15 -4.333 0.967 8.060 1.00 0.00 C ATOM 195 CD2 LEU A 15 -6.596 1.959 7.681 1.00 0.00 C ATOM 0 H LEU A 15 -5.653 0.537 4.156 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.699 3.010 5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.990 1.628 5.454 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.439 3.068 6.347 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.743 0.337 6.591 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.757 0.345 8.848 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.510 0.436 7.582 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.963 1.897 8.491 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.989 1.323 8.474 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.282 2.914 8.103 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.372 2.130 6.935 1.00 0.00 H new ATOM 207 N CYS A 16 -4.216 3.075 3.071 1.00 0.00 N ATOM 208 CA CYS A 16 -3.515 3.965 2.144 1.00 0.00 C ATOM 209 C CYS A 16 -4.121 3.950 0.748 1.00 0.00 C ATOM 210 O CYS A 16 -4.031 4.935 0.015 1.00 0.00 O ATOM 211 CB CYS A 16 -2.031 3.604 2.069 1.00 0.00 C ATOM 212 SG CYS A 16 -1.084 4.016 3.571 1.00 0.00 S ATOM 0 H CYS A 16 -3.895 2.107 3.058 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.626 4.975 2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.938 2.535 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.585 4.121 1.219 1.00 0.00 H new ATOM 217 N GLY A 17 -4.718 2.830 0.372 1.00 0.00 N ATOM 218 CA GLY A 17 -5.309 2.714 -0.944 1.00 0.00 C ATOM 219 C GLY A 17 -4.267 2.798 -2.040 1.00 0.00 C ATOM 220 O GLY A 17 -3.178 2.221 -1.921 1.00 0.00 O ATOM 0 H GLY A 17 -4.804 1.998 0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.841 1.766 -1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.046 3.505 -1.082 1.00 0.00 H new ATOM 224 N ALA A 18 -4.589 3.529 -3.097 1.00 0.00 N ATOM 225 CA ALA A 18 -3.679 3.706 -4.220 1.00 0.00 C ATOM 226 C ALA A 18 -2.739 4.886 -3.986 1.00 0.00 C ATOM 227 O ALA A 18 -2.475 5.674 -4.891 1.00 0.00 O ATOM 228 CB ALA A 18 -4.469 3.896 -5.507 1.00 0.00 C ATOM 0 H ALA A 18 -5.481 4.013 -3.201 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.068 2.808 -4.311 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.780 4.028 -6.341 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.091 3.019 -5.685 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.103 4.778 -5.418 1.00 0.00 H new ATOM 234 N GLY A 19 -2.236 5.001 -2.766 1.00 0.00 N ATOM 235 CA GLY A 19 -1.333 6.082 -2.436 1.00 0.00 C ATOM 236 C GLY A 19 -0.723 5.914 -1.062 1.00 0.00 C ATOM 237 O GLY A 19 -0.443 4.790 -0.632 1.00 0.00 O ATOM 0 H GLY A 19 -2.438 4.362 -1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.539 6.131 -3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.871 7.029 -2.480 1.00 0.00 H new ATOM 241 N GLY A 20 -0.516 7.031 -0.373 1.00 0.00 N ATOM 242 CA GLY A 20 0.072 6.995 0.952 1.00 0.00 C ATOM 243 C GLY A 20 1.522 6.567 0.905 1.00 0.00 C ATOM 244 O GLY A 20 2.292 7.080 0.095 1.00 0.00 O ATOM 0 H GLY A 20 -0.747 7.965 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.002 7.981 1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.491 6.307 1.582 1.00 0.00 H new ATOM 248 N ALA A 21 1.884 5.617 1.766 1.00 0.00 N ATOM 249 CA ALA A 21 3.249 5.087 1.826 1.00 0.00 C ATOM 250 C ALA A 21 4.276 6.182 2.107 1.00 0.00 C ATOM 251 O ALA A 21 5.371 6.180 1.543 1.00 0.00 O ATOM 252 CB ALA A 21 3.589 4.355 0.533 1.00 0.00 C ATOM 0 H ALA A 21 1.245 5.194 2.439 1.00 0.00 H new ATOM 0 HA ALA A 21 3.291 4.382 2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.606 3.967 0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.893 3.529 0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.512 5.045 -0.307 1.00 0.00 H new ATOM 258 N ALA A 22 3.919 7.108 2.988 1.00 0.00 N ATOM 259 CA ALA A 22 4.803 8.211 3.351 1.00 0.00 C ATOM 260 C ALA A 22 5.907 7.767 4.314 1.00 0.00 C ATOM 261 O ALA A 22 6.033 8.301 5.413 1.00 0.00 O ATOM 262 CB ALA A 22 3.997 9.353 3.954 1.00 0.00 C ATOM 0 H ALA A 22 3.019 7.118 3.467 1.00 0.00 H new ATOM 0 HA ALA A 22 5.289 8.558 2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.667 10.170 4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.266 9.706 3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.480 9.002 4.847 1.00 0.00 H new ATOM 268 N GLY A 23 6.705 6.794 3.886 1.00 0.00 N ATOM 269 CA GLY A 23 7.795 6.300 4.709 1.00 0.00 C ATOM 270 C GLY A 23 7.321 5.505 5.910 1.00 0.00 C ATOM 271 O GLY A 23 7.543 5.904 7.051 1.00 0.00 O ATOM 0 H GLY A 23 6.616 6.336 2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.447 5.673 4.100 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.394 7.143 5.053 1.00 0.00 H new TER 275 GLY A 23