USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot 180:sc= -0.354 USER MOD Set 1.2: A 28 ASN : amide:sc= -0.0816 K(o=-0.44,f=-1.6) USER MOD Set 2.1: A 21 SER OG : rot 39:sc= 1.8 USER MOD Set 2.2: A 26 THR OG1 : rot -92:sc= 0.335 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.308 (180deg=-0.308) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.28 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 56:sc= 0.957 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.059 1.554 7.893 1.00 0.00 N ATOM 2 CA GLY A 1 -9.594 2.902 7.925 1.00 0.00 C ATOM 3 C GLY A 1 -10.045 3.617 6.679 1.00 0.00 C ATOM 4 O GLY A 1 -10.919 3.120 5.975 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.748 1.059 8.753 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.980 3.410 8.809 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.506 2.921 7.995 1.00 0.00 H new ATOM 8 N GLY A 2 -9.468 4.753 6.394 1.00 0.00 N ATOM 9 CA GLY A 2 -9.835 5.490 5.202 1.00 0.00 C ATOM 10 C GLY A 2 -8.869 5.221 4.083 1.00 0.00 C ATOM 11 O GLY A 2 -9.161 5.463 2.918 1.00 0.00 O ATOM 0 H GLY A 2 -8.745 5.192 6.964 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.842 5.210 4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -9.854 6.557 5.422 1.00 0.00 H new ATOM 15 N GLY A 3 -7.733 4.709 4.445 1.00 0.00 N ATOM 16 CA GLY A 3 -6.714 4.388 3.505 1.00 0.00 C ATOM 17 C GLY A 3 -5.918 3.248 4.030 1.00 0.00 C ATOM 18 O GLY A 3 -6.278 2.678 5.063 1.00 0.00 O ATOM 0 H GLY A 3 -7.489 4.502 5.413 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.156 4.128 2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -6.070 5.252 3.337 1.00 0.00 H new ATOM 22 N CYS A 4 -4.857 2.905 3.377 1.00 0.00 N ATOM 23 CA CYS A 4 -4.070 1.807 3.837 1.00 0.00 C ATOM 24 C CYS A 4 -2.815 2.254 4.522 1.00 0.00 C ATOM 25 O CYS A 4 -2.008 2.973 3.949 1.00 0.00 O ATOM 26 CB CYS A 4 -3.754 0.822 2.726 1.00 0.00 C ATOM 27 SG CYS A 4 -5.201 -0.056 2.101 1.00 0.00 S ATOM 0 H CYS A 4 -4.517 3.363 2.532 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.682 1.289 4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.281 1.357 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.029 0.095 3.092 1.00 0.00 H new ATOM 32 N GLY A 5 -2.642 1.808 5.748 1.00 0.00 N ATOM 33 CA GLY A 5 -1.430 2.081 6.497 1.00 0.00 C ATOM 34 C GLY A 5 -0.410 0.987 6.244 1.00 0.00 C ATOM 35 O GLY A 5 0.490 0.740 7.048 1.00 0.00 O ATOM 0 H GLY A 5 -3.331 1.250 6.252 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.020 3.047 6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.656 2.141 7.562 1.00 0.00 H new ATOM 39 N GLU A 6 -0.579 0.335 5.118 1.00 0.00 N ATOM 40 CA GLU A 6 0.240 -0.766 4.692 1.00 0.00 C ATOM 41 C GLU A 6 1.407 -0.257 3.874 1.00 0.00 C ATOM 42 O GLU A 6 1.346 0.848 3.302 1.00 0.00 O ATOM 43 CB GLU A 6 -0.593 -1.711 3.820 1.00 0.00 C ATOM 44 CG GLU A 6 -1.775 -2.334 4.512 1.00 0.00 C ATOM 45 CD GLU A 6 -1.382 -3.335 5.552 1.00 0.00 C ATOM 46 OE1 GLU A 6 -1.041 -2.941 6.670 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.444 -4.548 5.264 1.00 0.00 O ATOM 0 H GLU A 6 -1.317 0.568 4.453 1.00 0.00 H new ATOM 0 HA GLU A 6 0.611 -1.292 5.572 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.949 -1.160 2.950 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.054 -2.506 3.451 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.372 -1.549 4.978 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.409 -2.819 3.770 1.00 0.00 H new ATOM 54 N THR A 7 2.444 -1.025 3.820 1.00 0.00 N ATOM 55 CA THR A 7 3.567 -0.758 3.010 1.00 0.00 C ATOM 56 C THR A 7 3.836 -1.986 2.134 1.00 0.00 C ATOM 57 O THR A 7 3.464 -3.107 2.499 1.00 0.00 O ATOM 58 CB THR A 7 4.777 -0.466 3.883 1.00 0.00 C ATOM 59 OG1 THR A 7 4.904 -1.484 4.890 1.00 0.00 O ATOM 60 CG2 THR A 7 4.700 0.906 4.521 1.00 0.00 C ATOM 0 H THR A 7 2.527 -1.885 4.362 1.00 0.00 H new ATOM 0 HA THR A 7 3.376 0.112 2.382 1.00 0.00 H new ATOM 0 HB THR A 7 5.661 -0.472 3.245 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.685 -1.294 5.450 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.585 1.072 5.136 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.651 1.667 3.742 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.808 0.968 5.145 1.00 0.00 H new ATOM 68 N CYS A 8 4.440 -1.801 0.996 1.00 0.00 N ATOM 69 CA CYS A 8 4.694 -2.901 0.111 1.00 0.00 C ATOM 70 C CYS A 8 6.145 -2.991 -0.228 1.00 0.00 C ATOM 71 O CYS A 8 6.522 -3.457 -1.303 1.00 0.00 O ATOM 72 CB CYS A 8 3.851 -2.779 -1.130 1.00 0.00 C ATOM 73 SG CYS A 8 4.023 -1.220 -2.052 1.00 0.00 S ATOM 0 H CYS A 8 4.767 -0.896 0.658 1.00 0.00 H new ATOM 0 HA CYS A 8 4.419 -3.824 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.099 -3.604 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.805 -2.900 -0.849 1.00 0.00 H new ATOM 78 N VAL A 9 6.961 -2.629 0.739 1.00 0.00 N ATOM 79 CA VAL A 9 8.421 -2.642 0.605 1.00 0.00 C ATOM 80 C VAL A 9 8.889 -4.073 0.350 1.00 0.00 C ATOM 81 O VAL A 9 9.808 -4.316 -0.441 1.00 0.00 O ATOM 82 CB VAL A 9 9.129 -2.107 1.883 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.629 -1.954 1.666 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.514 -0.803 2.354 1.00 0.00 C ATOM 0 H VAL A 9 6.637 -2.313 1.653 1.00 0.00 H new ATOM 0 HA VAL A 9 8.683 -1.989 -0.228 1.00 0.00 H new ATOM 0 HB VAL A 9 8.980 -2.848 2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.092 -1.578 2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.061 -2.922 1.412 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.809 -1.252 0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.033 -0.458 3.248 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.606 -0.053 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.460 -0.960 2.584 1.00 0.00 H new ATOM 94 N GLY A 10 8.202 -5.013 0.990 1.00 0.00 N ATOM 95 CA GLY A 10 8.498 -6.420 0.838 1.00 0.00 C ATOM 96 C GLY A 10 8.096 -6.949 -0.523 1.00 0.00 C ATOM 97 O GLY A 10 8.536 -8.010 -0.935 1.00 0.00 O ATOM 0 H GLY A 10 7.429 -4.815 1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.565 -6.583 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.978 -6.984 1.612 1.00 0.00 H new ATOM 101 N GLY A 11 7.270 -6.203 -1.229 1.00 0.00 N ATOM 102 CA GLY A 11 6.876 -6.610 -2.547 1.00 0.00 C ATOM 103 C GLY A 11 5.391 -6.518 -2.791 1.00 0.00 C ATOM 104 O GLY A 11 4.962 -6.414 -3.929 1.00 0.00 O ATOM 0 H GLY A 11 6.867 -5.322 -0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.395 -5.991 -3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.199 -7.638 -2.712 1.00 0.00 H new ATOM 108 N THR A 12 4.595 -6.560 -1.751 1.00 0.00 N ATOM 109 CA THR A 12 3.161 -6.554 -1.892 1.00 0.00 C ATOM 110 C THR A 12 2.583 -6.039 -0.578 1.00 0.00 C ATOM 111 O THR A 12 3.294 -5.972 0.433 1.00 0.00 O ATOM 112 CB THR A 12 2.631 -8.009 -2.181 1.00 0.00 C ATOM 113 OG1 THR A 12 3.389 -8.599 -3.254 1.00 0.00 O ATOM 114 CG2 THR A 12 1.160 -8.016 -2.596 1.00 0.00 C ATOM 0 H THR A 12 4.922 -6.599 -0.786 1.00 0.00 H new ATOM 0 HA THR A 12 2.860 -5.920 -2.726 1.00 0.00 H new ATOM 0 HB THR A 12 2.742 -8.575 -1.256 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.057 -9.504 -3.430 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.840 -9.041 -2.785 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.555 -7.588 -1.797 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.035 -7.424 -3.503 1.00 0.00 H new ATOM 122 N CYS A 13 1.368 -5.628 -0.612 1.00 0.00 N ATOM 123 CA CYS A 13 0.670 -5.170 0.564 1.00 0.00 C ATOM 124 C CYS A 13 0.063 -6.381 1.232 1.00 0.00 C ATOM 125 O CYS A 13 -0.402 -7.297 0.535 1.00 0.00 O ATOM 126 CB CYS A 13 -0.438 -4.201 0.162 1.00 0.00 C ATOM 127 SG CYS A 13 0.127 -2.817 -0.881 1.00 0.00 S ATOM 0 H CYS A 13 0.809 -5.594 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 13 1.354 -4.656 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.212 -4.752 -0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.899 -3.798 1.064 1.00 0.00 H new ATOM 132 N ASN A 14 0.099 -6.435 2.545 1.00 0.00 N ATOM 133 CA ASN A 14 -0.463 -7.573 3.259 1.00 0.00 C ATOM 134 C ASN A 14 -1.964 -7.553 3.202 1.00 0.00 C ATOM 135 O ASN A 14 -2.599 -8.581 2.975 1.00 0.00 O ATOM 136 CB ASN A 14 0.055 -7.682 4.699 1.00 0.00 C ATOM 137 CG ASN A 14 1.503 -8.142 4.765 1.00 0.00 C ATOM 138 OD1 ASN A 14 1.782 -9.340 4.811 1.00 0.00 O ATOM 139 ND2 ASN A 14 2.426 -7.221 4.797 1.00 0.00 N ATOM 0 H ASN A 14 0.506 -5.714 3.141 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.120 -8.473 2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.037 -6.713 5.189 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.570 -8.381 5.254 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.409 -7.486 4.862 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.165 -6.236 4.757 1.00 0.00 H new ATOM 146 N THR A 15 -2.544 -6.398 3.414 1.00 0.00 N ATOM 147 CA THR A 15 -3.960 -6.250 3.231 1.00 0.00 C ATOM 148 C THR A 15 -4.255 -6.175 1.705 1.00 0.00 C ATOM 149 O THR A 15 -3.751 -5.280 1.006 1.00 0.00 O ATOM 150 CB THR A 15 -4.477 -4.992 3.954 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.031 -5.016 5.331 1.00 0.00 O ATOM 152 CG2 THR A 15 -5.995 -4.953 3.936 1.00 0.00 C ATOM 0 H THR A 15 -2.058 -5.552 3.712 1.00 0.00 H new ATOM 0 HA THR A 15 -4.478 -7.106 3.662 1.00 0.00 H new ATOM 0 HB THR A 15 -4.089 -4.112 3.442 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.055 -5.104 5.357 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.342 -4.057 4.451 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.346 -4.937 2.904 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.388 -5.836 4.439 1.00 0.00 H new ATOM 160 N PRO A 16 -5.085 -7.111 1.171 1.00 0.00 N ATOM 161 CA PRO A 16 -5.342 -7.245 -0.286 1.00 0.00 C ATOM 162 C PRO A 16 -6.180 -6.131 -0.887 1.00 0.00 C ATOM 163 O PRO A 16 -6.432 -6.080 -2.092 1.00 0.00 O ATOM 164 CB PRO A 16 -6.040 -8.586 -0.405 1.00 0.00 C ATOM 165 CG PRO A 16 -6.727 -8.767 0.907 1.00 0.00 C ATOM 166 CD PRO A 16 -5.824 -8.145 1.940 1.00 0.00 C ATOM 0 HA PRO A 16 -4.410 -7.178 -0.848 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.752 -8.591 -1.230 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.328 -9.389 -0.594 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.705 -8.286 0.904 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.891 -9.824 1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.393 -7.706 2.760 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.148 -8.880 2.378 1.00 0.00 H new ATOM 174 N GLY A 17 -6.566 -5.262 -0.059 1.00 0.00 N ATOM 175 CA GLY A 17 -7.391 -4.136 -0.450 1.00 0.00 C ATOM 176 C GLY A 17 -6.565 -2.902 -0.741 1.00 0.00 C ATOM 177 O GLY A 17 -7.095 -1.832 -1.095 1.00 0.00 O ATOM 0 H GLY A 17 -6.332 -5.283 0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.971 -4.401 -1.334 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.104 -3.916 0.344 1.00 0.00 H new ATOM 181 N CYS A 18 -5.279 -3.052 -0.645 1.00 0.00 N ATOM 182 CA CYS A 18 -4.382 -1.954 -0.793 1.00 0.00 C ATOM 183 C CYS A 18 -3.545 -2.077 -2.064 1.00 0.00 C ATOM 184 O CYS A 18 -3.137 -3.182 -2.454 1.00 0.00 O ATOM 185 CB CYS A 18 -3.516 -1.894 0.446 1.00 0.00 C ATOM 186 SG CYS A 18 -4.501 -1.940 1.977 1.00 0.00 S ATOM 0 H CYS A 18 -4.823 -3.946 -0.461 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.944 -1.026 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.818 -2.731 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.920 -0.982 0.427 1.00 0.00 H new ATOM 191 N THR A 19 -3.337 -0.954 -2.716 1.00 0.00 N ATOM 192 CA THR A 19 -2.561 -0.865 -3.927 1.00 0.00 C ATOM 193 C THR A 19 -1.118 -0.606 -3.538 1.00 0.00 C ATOM 194 O THR A 19 -0.864 0.095 -2.566 1.00 0.00 O ATOM 195 CB THR A 19 -3.004 0.352 -4.736 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.424 0.479 -4.694 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.553 0.248 -6.189 1.00 0.00 C ATOM 0 H THR A 19 -3.713 -0.057 -2.409 1.00 0.00 H new ATOM 0 HA THR A 19 -2.685 -1.783 -4.502 1.00 0.00 H new ATOM 0 HB THR A 19 -2.540 1.232 -4.290 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.698 1.263 -5.214 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.885 1.130 -6.737 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.466 0.184 -6.229 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.986 -0.644 -6.641 1.00 0.00 H new ATOM 205 N CYS A 20 -0.194 -1.136 -4.266 1.00 0.00 N ATOM 206 CA CYS A 20 1.181 -0.881 -3.975 1.00 0.00 C ATOM 207 C CYS A 20 1.677 0.288 -4.777 1.00 0.00 C ATOM 208 O CYS A 20 1.844 0.203 -5.994 1.00 0.00 O ATOM 209 CB CYS A 20 2.046 -2.097 -4.231 1.00 0.00 C ATOM 210 SG CYS A 20 3.850 -1.820 -3.987 1.00 0.00 S ATOM 0 H CYS A 20 -0.362 -1.747 -5.065 1.00 0.00 H new ATOM 0 HA CYS A 20 1.252 -0.643 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.723 -2.902 -3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.879 -2.437 -5.253 1.00 0.00 H new ATOM 215 N SER A 21 1.833 1.372 -4.119 1.00 0.00 N ATOM 216 CA SER A 21 2.416 2.542 -4.663 1.00 0.00 C ATOM 217 C SER A 21 3.721 2.758 -3.910 1.00 0.00 C ATOM 218 O SER A 21 3.867 3.700 -3.124 1.00 0.00 O ATOM 219 CB SER A 21 1.421 3.704 -4.526 1.00 0.00 C ATOM 220 OG SER A 21 0.699 3.605 -3.290 1.00 0.00 O ATOM 0 H SER A 21 1.547 1.476 -3.145 1.00 0.00 H new ATOM 0 HA SER A 21 2.638 2.463 -5.727 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.954 4.654 -4.567 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.723 3.694 -5.363 1.00 0.00 H new ATOM 0 HG SER A 21 1.305 3.306 -2.580 1.00 0.00 H new ATOM 226 N TRP A 22 4.630 1.790 -4.133 1.00 0.00 N ATOM 227 CA TRP A 22 5.876 1.587 -3.427 1.00 0.00 C ATOM 228 C TRP A 22 6.548 2.884 -2.995 1.00 0.00 C ATOM 229 O TRP A 22 6.674 3.835 -3.780 1.00 0.00 O ATOM 230 CB TRP A 22 6.825 0.710 -4.272 1.00 0.00 C ATOM 231 CG TRP A 22 7.999 0.136 -3.518 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.039 -1.077 -2.905 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.282 0.740 -3.278 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.255 -1.268 -2.307 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.032 -0.171 -2.513 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.864 1.955 -3.630 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.324 0.095 -2.095 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.151 2.220 -3.215 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.866 1.294 -2.452 1.00 0.00 C ATOM 0 H TRP A 22 4.489 1.091 -4.863 1.00 0.00 H new ATOM 0 HA TRP A 22 5.636 1.065 -2.501 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.251 -0.111 -4.702 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.202 1.305 -5.104 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.227 -1.789 -2.892 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.534 -2.101 -1.789 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.316 2.677 -4.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.882 -0.620 -1.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.614 3.158 -3.484 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.871 1.533 -2.138 1.00 0.00 H new ATOM 250 N PRO A 23 7.024 2.912 -1.755 1.00 0.00 N ATOM 251 CA PRO A 23 6.976 1.755 -0.857 1.00 0.00 C ATOM 252 C PRO A 23 5.713 1.663 0.001 1.00 0.00 C ATOM 253 O PRO A 23 5.569 0.736 0.806 1.00 0.00 O ATOM 254 CB PRO A 23 8.212 1.962 0.032 1.00 0.00 C ATOM 255 CG PRO A 23 8.822 3.258 -0.424 1.00 0.00 C ATOM 256 CD PRO A 23 7.734 4.005 -1.133 1.00 0.00 C ATOM 0 HA PRO A 23 6.964 0.824 -1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.935 2.008 1.085 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.916 1.137 -0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.199 3.830 0.424 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.667 3.078 -1.088 1.00 0.00 H new ATOM 0 HD2 PRO A 23 7.104 4.570 -0.446 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.126 4.713 -1.863 1.00 0.00 H new ATOM 264 N VAL A 24 4.799 2.573 -0.179 1.00 0.00 N ATOM 265 CA VAL A 24 3.629 2.601 0.658 1.00 0.00 C ATOM 266 C VAL A 24 2.385 2.154 -0.090 1.00 0.00 C ATOM 267 O VAL A 24 2.256 2.366 -1.279 1.00 0.00 O ATOM 268 CB VAL A 24 3.407 3.988 1.314 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.564 4.337 2.237 1.00 0.00 C ATOM 270 CG2 VAL A 24 3.225 5.080 0.264 1.00 0.00 C ATOM 0 H VAL A 24 4.838 3.302 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 24 3.813 1.886 1.460 1.00 0.00 H new ATOM 0 HB VAL A 24 2.491 3.929 1.902 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.388 5.314 2.687 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.643 3.585 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.491 4.363 1.664 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.072 6.039 0.759 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.115 5.134 -0.363 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.358 4.849 -0.355 1.00 0.00 H new ATOM 280 N CYS A 25 1.492 1.512 0.588 1.00 0.00 N ATOM 281 CA CYS A 25 0.311 1.075 -0.014 1.00 0.00 C ATOM 282 C CYS A 25 -0.795 2.079 0.150 1.00 0.00 C ATOM 283 O CYS A 25 -0.948 2.702 1.207 1.00 0.00 O ATOM 284 CB CYS A 25 -0.111 -0.198 0.608 1.00 0.00 C ATOM 285 SG CYS A 25 1.053 -1.569 0.415 1.00 0.00 S ATOM 0 H CYS A 25 1.577 1.283 1.578 1.00 0.00 H new ATOM 0 HA CYS A 25 0.505 0.942 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.275 -0.028 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.070 -0.493 0.181 1.00 0.00 H new ATOM 290 N THR A 26 -1.558 2.209 -0.873 1.00 0.00 N ATOM 291 CA THR A 26 -2.710 3.042 -0.905 1.00 0.00 C ATOM 292 C THR A 26 -3.947 2.161 -0.926 1.00 0.00 C ATOM 293 O THR A 26 -3.833 0.963 -0.744 1.00 0.00 O ATOM 294 CB THR A 26 -2.665 3.936 -2.135 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.087 3.208 -3.248 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.888 5.212 -1.859 1.00 0.00 C ATOM 0 H THR A 26 -1.392 1.717 -1.751 1.00 0.00 H new ATOM 0 HA THR A 26 -2.738 3.680 -0.022 1.00 0.00 H new ATOM 0 HB THR A 26 -3.684 4.225 -2.393 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.119 3.361 -3.272 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.873 5.830 -2.757 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.366 5.761 -1.048 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.866 4.961 -1.574 1.00 0.00 H new ATOM 304 N ARG A 27 -5.097 2.717 -1.162 1.00 0.00 N ATOM 305 CA ARG A 27 -6.290 1.976 -1.167 1.00 0.00 C ATOM 306 C ARG A 27 -6.853 2.073 -2.562 1.00 0.00 C ATOM 307 O ARG A 27 -6.834 3.135 -3.173 1.00 0.00 O ATOM 308 CB ARG A 27 -7.279 2.547 -0.144 1.00 0.00 C ATOM 309 CG ARG A 27 -8.519 1.692 0.087 1.00 0.00 C ATOM 310 CD ARG A 27 -9.567 2.431 0.911 1.00 0.00 C ATOM 311 NE ARG A 27 -10.052 3.622 0.208 1.00 0.00 N ATOM 312 CZ ARG A 27 -11.131 4.347 0.533 1.00 0.00 C ATOM 313 NH1 ARG A 27 -11.852 4.040 1.600 1.00 0.00 N ATOM 314 NH2 ARG A 27 -11.476 5.387 -0.221 1.00 0.00 N ATOM 0 H ARG A 27 -5.219 3.711 -1.357 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.108 0.937 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.762 2.678 0.807 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.593 3.537 -0.475 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.947 1.405 -0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.237 0.772 0.598 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.403 1.765 1.122 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.140 2.721 1.871 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.518 3.928 -0.605 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.588 3.246 2.183 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.672 4.598 1.839 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.920 5.629 -1.041 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.296 5.943 0.021 1.00 0.00 H new ATOM 328 N ASN A 28 -7.319 0.975 -3.056 1.00 0.00 N ATOM 329 CA ASN A 28 -7.879 0.903 -4.438 1.00 0.00 C ATOM 330 C ASN A 28 -9.269 1.508 -4.481 1.00 0.00 C ATOM 331 O ASN A 28 -9.794 1.843 -5.544 1.00 0.00 O ATOM 332 CB ASN A 28 -7.986 -0.539 -4.968 1.00 0.00 C ATOM 333 CG ASN A 28 -6.709 -1.350 -4.976 1.00 0.00 C ATOM 334 OD1 ASN A 28 -5.965 -1.365 -5.954 1.00 0.00 O ATOM 335 ND2 ASN A 28 -6.417 -2.003 -3.883 1.00 0.00 N ATOM 0 H ASN A 28 -7.340 0.090 -2.550 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.184 1.459 -5.067 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.724 -1.070 -4.367 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.373 -0.501 -5.986 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.553 -2.543 -3.827 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.053 -1.973 -3.086 1.00 0.00 H new ATOM 342 N GLY A 29 -9.829 1.684 -3.328 1.00 0.00 N ATOM 343 CA GLY A 29 -11.181 2.162 -3.203 1.00 0.00 C ATOM 344 C GLY A 29 -12.054 1.153 -2.503 1.00 0.00 C ATOM 345 O GLY A 29 -13.106 1.500 -1.962 1.00 0.00 O ATOM 0 H GLY A 29 -9.365 1.501 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.188 3.100 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.587 2.374 -4.192 1.00 0.00 H new ATOM 349 N LEU A 30 -11.637 -0.103 -2.504 1.00 0.00 N ATOM 350 CA LEU A 30 -12.357 -1.114 -1.744 1.00 0.00 C ATOM 351 C LEU A 30 -12.028 -0.930 -0.256 1.00 0.00 C ATOM 352 O LEU A 30 -10.934 -0.457 0.072 1.00 0.00 O ATOM 353 CB LEU A 30 -12.088 -2.573 -2.210 1.00 0.00 C ATOM 354 CG LEU A 30 -10.710 -3.168 -1.969 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.754 -4.669 -2.161 1.00 0.00 C ATOM 356 CD2 LEU A 30 -9.707 -2.586 -2.912 1.00 0.00 C ATOM 0 H LEU A 30 -10.820 -0.443 -3.011 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.422 -0.965 -1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -12.818 -3.218 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -12.288 -2.621 -3.280 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.415 -2.933 -0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.763 -5.087 -1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.461 -5.105 -1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -11.070 -4.896 -3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.729 -3.027 -2.720 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.006 -2.799 -3.938 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.654 -1.507 -2.766 1.00 0.00 H new ATOM 368 N PRO A 31 -12.954 -1.282 0.645 1.00 0.00 N ATOM 369 CA PRO A 31 -12.820 -1.014 2.077 1.00 0.00 C ATOM 370 C PRO A 31 -11.724 -1.747 2.752 1.00 0.00 C ATOM 371 O PRO A 31 -11.495 -2.954 2.552 1.00 0.00 O ATOM 372 CB PRO A 31 -14.181 -1.409 2.658 1.00 0.00 C ATOM 373 CG PRO A 31 -15.080 -1.506 1.470 1.00 0.00 C ATOM 374 CD PRO A 31 -14.205 -1.988 0.367 1.00 0.00 C ATOM 0 HA PRO A 31 -12.552 0.030 2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.125 -2.358 3.192 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.541 -0.665 3.368 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.903 -2.197 1.652 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.523 -0.539 1.230 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -14.077 -3.070 0.390 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.607 -1.735 -0.614 1.00 0.00 H new ATOM 382 N VAL A 32 -11.078 -1.005 3.560 1.00 0.00 N ATOM 383 CA VAL A 32 -10.055 -1.433 4.395 1.00 0.00 C ATOM 384 C VAL A 32 -10.381 -0.827 5.747 1.00 0.00 C ATOM 385 O VAL A 32 -11.214 0.083 5.834 1.00 0.00 O ATOM 386 CB VAL A 32 -8.657 -0.942 3.873 1.00 0.00 C ATOM 387 CG1 VAL A 32 -8.550 0.574 3.877 1.00 0.00 C ATOM 388 CG2 VAL A 32 -7.511 -1.569 4.652 1.00 0.00 C ATOM 0 H VAL A 32 -11.273 -0.008 3.655 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.989 -2.520 4.440 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.576 -1.275 2.838 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.568 0.870 3.509 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -9.321 0.995 3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.684 0.946 4.893 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.562 -1.204 4.260 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.597 -1.300 5.705 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.552 -2.653 4.550 1.00 0.00 H new ATOM 398 N THR A 33 -9.829 -1.366 6.749 1.00 0.00 N ATOM 399 CA THR A 33 -9.966 -0.857 8.096 1.00 0.00 C ATOM 400 C THR A 33 -9.297 0.535 8.215 1.00 0.00 C ATOM 401 O THR A 33 -8.100 0.651 8.502 1.00 0.00 O ATOM 402 CB THR A 33 -9.334 -1.845 9.090 1.00 0.00 C ATOM 403 OG1 THR A 33 -9.853 -3.162 8.818 1.00 0.00 O ATOM 404 CG2 THR A 33 -9.657 -1.467 10.527 1.00 0.00 C ATOM 0 H THR A 33 -9.246 -2.200 6.683 1.00 0.00 H new ATOM 0 HA THR A 33 -11.025 -0.749 8.331 1.00 0.00 H new ATOM 0 HB THR A 33 -8.251 -1.820 8.969 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.458 -3.805 9.443 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.196 -2.185 11.205 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.270 -0.470 10.737 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.737 -1.475 10.671 1.00 0.00 H new TER 412 THR A 33