USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -167:sc= 0.00154 (180deg=-0.00572) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.344 USER MOD Single : A 13 GLN : amide:sc= -0.0369 K(o=-0.037,f=-1.3) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.135 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= -0.581 (180deg=-1.05) USER MOD Single : A 25 ASN :FLIP amide:sc= -2.55! C(o=-3.2!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.230 2.808 4.404 1.00 0.00 N ATOM 2 CA CYS A 1 2.239 3.587 3.682 1.00 0.00 C ATOM 3 C CYS A 1 1.096 3.920 4.644 1.00 0.00 C ATOM 4 O CYS A 1 0.727 5.083 4.798 1.00 0.00 O ATOM 5 CB CYS A 1 1.740 2.854 2.436 1.00 0.00 C ATOM 6 SG CYS A 1 3.060 2.154 1.378 1.00 0.00 S ATOM 0 H3 CYS A 1 4.106 2.758 3.846 1.00 0.00 H new ATOM 0 HA CYS A 1 2.692 4.511 3.322 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.077 2.047 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.144 3.544 1.840 1.00 0.00 H new ATOM 11 N GLY A 2 0.567 2.876 5.266 1.00 0.00 N ATOM 12 CA GLY A 2 -0.527 3.043 6.209 1.00 0.00 C ATOM 13 C GLY A 2 -1.871 2.728 5.550 1.00 0.00 C ATOM 14 O GLY A 2 -2.718 2.064 6.146 1.00 0.00 O ATOM 0 H GLY A 2 0.875 1.912 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.376 2.388 7.067 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.534 4.066 6.587 1.00 0.00 H new ATOM 18 N GLU A 3 -2.025 3.220 4.329 1.00 0.00 N ATOM 19 CA GLU A 3 -3.253 2.999 3.583 1.00 0.00 C ATOM 20 C GLU A 3 -3.367 1.529 3.172 1.00 0.00 C ATOM 21 O GLU A 3 -2.389 0.786 3.233 1.00 0.00 O ATOM 22 CB GLU A 3 -3.323 3.917 2.360 1.00 0.00 C ATOM 23 CG GLU A 3 -2.078 3.762 1.486 1.00 0.00 C ATOM 24 CD GLU A 3 -2.329 4.296 0.074 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.560 5.519 -0.037 1.00 0.00 O ATOM 26 OE2 GLU A 3 -2.285 3.469 -0.862 1.00 0.00 O ATOM 0 H GLU A 3 -1.320 3.770 3.838 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.097 3.242 4.229 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.213 3.683 1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.418 4.953 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.243 4.297 1.938 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.793 2.711 1.436 1.00 0.00 H new ATOM 33 N THR A 4 -4.570 1.155 2.765 1.00 0.00 N ATOM 34 CA THR A 4 -4.826 -0.213 2.345 1.00 0.00 C ATOM 35 C THR A 4 -5.432 -0.235 0.940 1.00 0.00 C ATOM 36 O THR A 4 -6.104 0.712 0.535 1.00 0.00 O ATOM 37 CB THR A 4 -5.714 -0.874 3.400 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.644 0.146 3.759 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.961 -1.166 4.699 1.00 0.00 C ATOM 0 H THR A 4 -5.379 1.775 2.717 1.00 0.00 H new ATOM 0 HA THR A 4 -3.901 -0.785 2.275 1.00 0.00 H new ATOM 0 HB THR A 4 -6.123 -1.802 3.001 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.260 -0.198 4.439 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.637 -1.635 5.414 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.128 -1.838 4.493 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.581 -0.234 5.117 1.00 0.00 H new ATOM 47 N CYS A 5 -5.172 -1.326 0.235 1.00 0.00 N ATOM 48 CA CYS A 5 -5.683 -1.485 -1.116 1.00 0.00 C ATOM 49 C CYS A 5 -6.685 -2.641 -1.119 1.00 0.00 C ATOM 50 O CYS A 5 -6.670 -3.477 -2.021 1.00 0.00 O ATOM 51 CB CYS A 5 -4.555 -1.704 -2.126 1.00 0.00 C ATOM 52 SG CYS A 5 -3.772 -3.356 -2.056 1.00 0.00 S ATOM 0 H CYS A 5 -4.614 -2.109 0.574 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.186 -0.569 -1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.950 -1.547 -3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.788 -0.947 -1.963 1.00 0.00 H new ATOM 57 N THR A 6 -7.529 -2.653 -0.098 1.00 0.00 N ATOM 58 CA THR A 6 -8.536 -3.693 0.029 1.00 0.00 C ATOM 59 C THR A 6 -9.252 -3.908 -1.305 1.00 0.00 C ATOM 60 O THR A 6 -9.762 -4.995 -1.573 1.00 0.00 O ATOM 61 CB THR A 6 -9.478 -3.303 1.169 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.899 -3.910 2.321 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.850 -3.969 1.048 1.00 0.00 C ATOM 0 H THR A 6 -7.536 -1.959 0.649 1.00 0.00 H new ATOM 0 HA THR A 6 -8.084 -4.653 0.277 1.00 0.00 H new ATOM 0 HB THR A 6 -9.600 -2.220 1.185 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.446 -3.706 3.108 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.480 -3.659 1.882 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.318 -3.671 0.110 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.731 -5.052 1.066 1.00 0.00 H new ATOM 71 N LEU A 7 -9.268 -2.854 -2.109 1.00 0.00 N ATOM 72 CA LEU A 7 -9.914 -2.913 -3.408 1.00 0.00 C ATOM 73 C LEU A 7 -8.897 -3.366 -4.458 1.00 0.00 C ATOM 74 O LEU A 7 -9.261 -4.006 -5.444 1.00 0.00 O ATOM 75 CB LEU A 7 -10.581 -1.576 -3.737 1.00 0.00 C ATOM 76 CG LEU A 7 -11.111 -0.779 -2.543 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.760 0.528 -2.999 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.064 -1.627 -1.697 1.00 0.00 C ATOM 0 H LEU A 7 -8.843 -1.954 -1.885 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.717 -3.650 -3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.862 -0.956 -4.272 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.410 -1.764 -4.420 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.265 -0.514 -1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.128 1.074 -2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.024 1.136 -3.525 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.592 0.307 -3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.426 -1.037 -0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.909 -1.944 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.536 -2.505 -1.324 1.00 0.00 H new ATOM 90 N GLY A 8 -7.684 -2.984 -4.241 1.00 0.00 N ATOM 91 CA GLY A 8 -6.591 -3.374 -5.114 1.00 0.00 C ATOM 92 C GLY A 8 -5.861 -2.147 -5.662 1.00 0.00 C ATOM 93 O GLY A 8 -5.107 -2.248 -6.628 1.00 0.00 O ATOM 0 H GLY A 8 -7.406 -2.393 -3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.890 -4.003 -4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.977 -3.971 -5.940 1.00 0.00 H new ATOM 97 N THR A 9 -6.110 -1.015 -5.019 1.00 0.00 N ATOM 98 CA THR A 9 -5.486 0.231 -5.429 1.00 0.00 C ATOM 99 C THR A 9 -4.870 0.942 -4.224 1.00 0.00 C ATOM 100 O THR A 9 -5.200 0.633 -3.080 1.00 0.00 O ATOM 101 CB THR A 9 -6.540 1.071 -6.155 1.00 0.00 C ATOM 102 OG1 THR A 9 -6.727 0.394 -7.396 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.013 2.450 -6.559 1.00 0.00 C ATOM 0 H THR A 9 -6.735 -0.935 -4.217 1.00 0.00 H new ATOM 0 HA THR A 9 -4.660 0.051 -6.117 1.00 0.00 H new ATOM 0 HB THR A 9 -7.414 1.190 -5.515 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.396 0.870 -7.931 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.800 3.005 -7.070 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.704 2.997 -5.668 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.160 2.332 -7.227 1.00 0.00 H new ATOM 111 N CYS A 10 -3.983 1.882 -4.520 1.00 0.00 N ATOM 112 CA CYS A 10 -3.317 2.638 -3.473 1.00 0.00 C ATOM 113 C CYS A 10 -3.491 4.128 -3.774 1.00 0.00 C ATOM 114 O CYS A 10 -3.440 4.542 -4.930 1.00 0.00 O ATOM 115 CB CYS A 10 -1.842 2.250 -3.347 1.00 0.00 C ATOM 116 SG CYS A 10 -1.540 0.638 -2.535 1.00 0.00 S ATOM 0 H CYS A 10 -3.711 2.137 -5.469 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.769 2.407 -2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.400 2.228 -4.343 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.323 3.027 -2.785 1.00 0.00 H new ATOM 121 N TYR A 11 -3.694 4.893 -2.711 1.00 0.00 N ATOM 122 CA TYR A 11 -3.876 6.329 -2.845 1.00 0.00 C ATOM 123 C TYR A 11 -2.534 7.060 -2.777 1.00 0.00 C ATOM 124 O TYR A 11 -2.422 8.202 -3.221 1.00 0.00 O ATOM 125 CB TYR A 11 -4.738 6.758 -1.658 1.00 0.00 C ATOM 126 CG TYR A 11 -5.839 5.759 -1.294 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.555 5.128 -2.291 1.00 0.00 C ATOM 128 CD2 TYR A 11 -6.115 5.488 0.031 1.00 0.00 C ATOM 129 CE1 TYR A 11 -7.591 4.188 -1.949 1.00 0.00 C ATOM 130 CE2 TYR A 11 -7.151 4.548 0.372 1.00 0.00 C ATOM 131 CZ TYR A 11 -7.837 3.944 -0.635 1.00 0.00 C ATOM 132 OH TYR A 11 -8.816 3.057 -0.312 1.00 0.00 O ATOM 0 H TYR A 11 -3.736 4.545 -1.753 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.336 6.570 -3.803 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.095 6.906 -0.790 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.196 7.721 -1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.338 5.339 -3.328 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.554 5.981 0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.160 3.688 -2.719 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.378 4.327 1.405 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.880 2.981 0.663 1.00 0.00 H new ATOM 142 N THR A 12 -1.550 6.373 -2.218 1.00 0.00 N ATOM 143 CA THR A 12 -0.219 6.944 -2.085 1.00 0.00 C ATOM 144 C THR A 12 0.700 6.414 -3.188 1.00 0.00 C ATOM 145 O THR A 12 0.992 5.220 -3.236 1.00 0.00 O ATOM 146 CB THR A 12 0.287 6.641 -0.673 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.448 7.535 0.158 1.00 0.00 O ATOM 148 CG2 THR A 12 1.745 7.057 -0.473 1.00 0.00 C ATOM 0 H THR A 12 -1.646 5.426 -1.851 1.00 0.00 H new ATOM 0 HA THR A 12 -0.238 8.026 -2.213 1.00 0.00 H new ATOM 0 HB THR A 12 0.183 5.575 -0.470 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.335 7.159 0.339 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.055 6.820 0.545 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.377 6.518 -1.179 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.844 8.129 -0.642 1.00 0.00 H new ATOM 156 N GLN A 13 1.131 7.328 -4.045 1.00 0.00 N ATOM 157 CA GLN A 13 2.010 6.967 -5.143 1.00 0.00 C ATOM 158 C GLN A 13 3.342 6.437 -4.605 1.00 0.00 C ATOM 159 O GLN A 13 3.772 6.821 -3.519 1.00 0.00 O ATOM 160 CB GLN A 13 2.233 8.156 -6.081 1.00 0.00 C ATOM 161 CG GLN A 13 2.738 7.690 -7.447 1.00 0.00 C ATOM 162 CD GLN A 13 2.458 8.741 -8.524 1.00 0.00 C ATOM 163 OE1 GLN A 13 2.027 9.850 -8.249 1.00 0.00 O ATOM 164 NE2 GLN A 13 2.724 8.333 -9.761 1.00 0.00 N ATOM 0 H GLN A 13 0.888 8.318 -4.001 1.00 0.00 H new ATOM 0 HA GLN A 13 1.532 6.175 -5.720 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.301 8.707 -6.203 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.954 8.843 -5.638 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.809 7.494 -7.395 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.255 6.751 -7.716 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.083 7.392 -9.921 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.569 8.961 -10.550 1.00 0.00 H new ATOM 173 N GLY A 14 3.955 5.565 -5.390 1.00 0.00 N ATOM 174 CA GLY A 14 5.228 4.978 -5.006 1.00 0.00 C ATOM 175 C GLY A 14 5.021 3.752 -4.115 1.00 0.00 C ATOM 176 O GLY A 14 5.951 2.981 -3.887 1.00 0.00 O ATOM 0 H GLY A 14 3.594 5.250 -6.291 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.785 4.693 -5.899 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.829 5.718 -4.478 1.00 0.00 H new ATOM 180 N CYS A 15 3.794 3.611 -3.635 1.00 0.00 N ATOM 181 CA CYS A 15 3.453 2.492 -2.773 1.00 0.00 C ATOM 182 C CYS A 15 2.741 1.434 -3.619 1.00 0.00 C ATOM 183 O CYS A 15 1.823 1.752 -4.374 1.00 0.00 O ATOM 184 CB CYS A 15 2.602 2.935 -1.580 1.00 0.00 C ATOM 185 SG CYS A 15 3.556 3.407 -0.092 1.00 0.00 S ATOM 0 H CYS A 15 3.024 4.252 -3.826 1.00 0.00 H new ATOM 0 HA CYS A 15 4.362 2.066 -2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.987 3.782 -1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.921 2.126 -1.317 1.00 0.00 H new ATOM 190 N THR A 16 3.191 0.197 -3.465 1.00 0.00 N ATOM 191 CA THR A 16 2.609 -0.909 -4.204 1.00 0.00 C ATOM 192 C THR A 16 1.442 -1.517 -3.425 1.00 0.00 C ATOM 193 O THR A 16 1.494 -1.617 -2.199 1.00 0.00 O ATOM 194 CB THR A 16 3.724 -1.911 -4.511 1.00 0.00 C ATOM 195 OG1 THR A 16 4.591 -1.821 -3.384 1.00 0.00 O ATOM 196 CG2 THR A 16 4.597 -1.475 -5.689 1.00 0.00 C ATOM 0 H THR A 16 3.953 -0.063 -2.838 1.00 0.00 H new ATOM 0 HA THR A 16 2.185 -0.573 -5.150 1.00 0.00 H new ATOM 0 HB THR A 16 3.286 -2.886 -4.726 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.342 -2.440 -3.499 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.372 -2.222 -5.864 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.980 -1.376 -6.582 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.062 -0.516 -5.462 1.00 0.00 H new ATOM 204 N CYS A 17 0.417 -1.909 -4.166 1.00 0.00 N ATOM 205 CA CYS A 17 -0.761 -2.505 -3.560 1.00 0.00 C ATOM 206 C CYS A 17 -0.444 -3.965 -3.227 1.00 0.00 C ATOM 207 O CYS A 17 -0.654 -4.852 -4.052 1.00 0.00 O ATOM 208 CB CYS A 17 -1.989 -2.380 -4.464 1.00 0.00 C ATOM 209 SG CYS A 17 -3.332 -3.570 -4.106 1.00 0.00 S ATOM 0 H CYS A 17 0.378 -1.825 -5.182 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.011 -1.970 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.386 -1.369 -4.376 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.675 -2.510 -5.500 1.00 0.00 H new ATOM 214 N SER A 18 0.056 -4.167 -2.017 1.00 0.00 N ATOM 215 CA SER A 18 0.280 -5.512 -1.515 1.00 0.00 C ATOM 216 C SER A 18 -0.901 -5.951 -0.647 1.00 0.00 C ATOM 217 O SER A 18 -0.774 -6.058 0.571 1.00 0.00 O ATOM 218 CB SER A 18 1.584 -5.592 -0.718 1.00 0.00 C ATOM 219 OG SER A 18 2.132 -6.908 -0.721 1.00 0.00 O ATOM 0 H SER A 18 0.312 -3.422 -1.369 1.00 0.00 H new ATOM 0 HA SER A 18 0.365 -6.185 -2.368 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.310 -4.896 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.401 -5.278 0.310 1.00 0.00 H new ATOM 0 HG SER A 18 2.964 -6.917 -0.203 1.00 0.00 H new ATOM 225 N TRP A 19 -2.022 -6.192 -1.310 1.00 0.00 N ATOM 226 CA TRP A 19 -3.255 -6.503 -0.606 1.00 0.00 C ATOM 227 C TRP A 19 -2.899 -7.343 0.622 1.00 0.00 C ATOM 228 O TRP A 19 -1.954 -8.129 0.588 1.00 0.00 O ATOM 229 CB TRP A 19 -4.257 -7.194 -1.532 1.00 0.00 C ATOM 230 CG TRP A 19 -5.696 -7.183 -1.012 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.713 -6.409 -1.414 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.240 -8.020 0.029 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.867 -6.685 -0.710 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.570 -7.696 0.195 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.627 -9.021 0.806 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.402 -8.323 1.131 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.471 -9.637 1.737 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.813 -9.322 1.916 1.00 0.00 C ATOM 0 H TRP A 19 -2.103 -6.178 -2.327 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.749 -5.590 -0.273 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.230 -6.707 -2.507 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.944 -8.227 -1.683 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.639 -5.663 -2.191 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.772 -6.230 -0.832 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.588 -9.292 0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.441 -8.051 1.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -6.050 -10.412 2.360 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.399 -9.845 2.657 1.00 0.00 H new ATOM 249 N PRO A 20 -3.696 -7.144 1.706 1.00 0.00 N ATOM 250 CA PRO A 20 -4.666 -6.063 1.733 1.00 0.00 C ATOM 251 C PRO A 20 -3.977 -4.714 1.949 1.00 0.00 C ATOM 252 O PRO A 20 -4.577 -3.663 1.727 1.00 0.00 O ATOM 253 CB PRO A 20 -5.628 -6.424 2.853 1.00 0.00 C ATOM 254 CG PRO A 20 -4.903 -7.447 3.712 1.00 0.00 C ATOM 255 CD PRO A 20 -3.697 -7.941 2.930 1.00 0.00 C ATOM 0 HA PRO A 20 -5.199 -5.953 0.789 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.896 -5.543 3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.555 -6.836 2.454 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.589 -7.000 4.655 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.565 -8.277 3.957 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.775 -7.801 3.494 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.777 -9.005 2.709 1.00 0.00 H new ATOM 263 N ILE A 21 -2.726 -4.788 2.381 1.00 0.00 N ATOM 264 CA ILE A 21 -2.016 -3.599 2.823 1.00 0.00 C ATOM 265 C ILE A 21 -1.251 -2.998 1.642 1.00 0.00 C ATOM 266 O ILE A 21 -0.921 -3.702 0.689 1.00 0.00 O ATOM 267 CB ILE A 21 -1.131 -3.922 4.029 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.959 -4.508 5.174 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.334 -2.692 4.469 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.725 -3.410 5.915 1.00 0.00 C ATOM 0 H ILE A 21 -2.186 -5.652 2.434 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.719 -2.840 3.166 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.410 -4.683 3.730 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.661 -5.244 4.781 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.304 -5.032 5.870 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.287 -2.949 5.328 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.301 -2.358 3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.022 -1.892 4.744 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.305 -3.854 6.724 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.019 -2.689 6.328 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.397 -2.904 5.222 1.00 0.00 H new ATOM 282 N CYS A 22 -0.991 -1.703 1.743 1.00 0.00 N ATOM 283 CA CYS A 22 -0.153 -1.028 0.766 1.00 0.00 C ATOM 284 C CYS A 22 1.288 -1.041 1.280 1.00 0.00 C ATOM 285 O CYS A 22 1.524 -0.905 2.480 1.00 0.00 O ATOM 286 CB CYS A 22 -0.646 0.392 0.482 1.00 0.00 C ATOM 287 SG CYS A 22 -2.050 0.498 -0.688 1.00 0.00 S ATOM 0 H CYS A 22 -1.346 -1.102 2.487 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.203 -1.555 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.941 0.854 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.184 0.977 0.086 1.00 0.00 H new ATOM 292 N LYS A 23 2.213 -1.204 0.346 1.00 0.00 N ATOM 293 CA LYS A 23 3.624 -1.236 0.689 1.00 0.00 C ATOM 294 C LYS A 23 4.354 -0.122 -0.066 1.00 0.00 C ATOM 295 O LYS A 23 3.786 0.498 -0.964 1.00 0.00 O ATOM 296 CB LYS A 23 4.206 -2.629 0.442 1.00 0.00 C ATOM 297 CG LYS A 23 3.179 -3.717 0.766 1.00 0.00 C ATOM 298 CD LYS A 23 2.925 -3.800 2.273 1.00 0.00 C ATOM 299 CE LYS A 23 4.242 -3.782 3.052 1.00 0.00 C ATOM 300 NZ LYS A 23 5.182 -4.784 2.503 1.00 0.00 N ATOM 0 H LYS A 23 2.013 -1.315 -0.648 1.00 0.00 H new ATOM 0 HA LYS A 23 3.760 -1.044 1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.519 -2.717 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.096 -2.769 1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.244 -3.506 0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.536 -4.680 0.400 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.301 -2.963 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.374 -4.712 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.689 -2.789 3.000 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.052 -3.991 4.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.697 -5.240 3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.651 -5.503 1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.859 -4.314 1.869 1.00 0.00 H new ATOM 313 N ARG A 24 5.600 0.097 0.326 1.00 0.00 N ATOM 314 CA ARG A 24 6.412 1.125 -0.302 1.00 0.00 C ATOM 315 C ARG A 24 7.811 0.583 -0.605 1.00 0.00 C ATOM 316 O ARG A 24 8.768 0.893 0.104 1.00 0.00 O ATOM 317 CB ARG A 24 6.533 2.357 0.596 1.00 0.00 C ATOM 318 CG ARG A 24 6.780 3.619 -0.235 1.00 0.00 C ATOM 319 CD ARG A 24 6.868 4.856 0.661 1.00 0.00 C ATOM 320 NE ARG A 24 7.829 5.827 0.090 1.00 0.00 N ATOM 321 CZ ARG A 24 7.851 7.131 0.396 1.00 0.00 C ATOM 322 NH1 ARG A 24 6.963 7.629 1.268 1.00 0.00 N ATOM 323 NH2 ARG A 24 8.759 7.937 -0.170 1.00 0.00 N ATOM 0 H ARG A 24 6.067 -0.420 1.071 1.00 0.00 H new ATOM 0 HA ARG A 24 5.921 1.415 -1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.621 2.476 1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.350 2.217 1.303 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.704 3.510 -0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.975 3.746 -0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.885 5.317 0.756 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.183 4.567 1.664 1.00 0.00 H new ATOM 0 HE ARG A 24 8.518 5.481 -0.578 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.271 7.015 1.698 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.979 8.622 1.501 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.434 7.558 -0.834 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.775 8.930 0.063 1.00 0.00 H new ATOM 337 N ASN A 25 7.886 -0.215 -1.660 1.00 0.00 N ATOM 338 CA ASN A 25 9.153 -0.801 -2.065 1.00 0.00 C ATOM 339 C ASN A 25 9.444 -2.025 -1.195 1.00 0.00 C ATOM 340 O ASN A 25 10.594 -2.446 -1.074 1.00 0.00 O ATOM 341 CB ASN A 25 10.302 0.192 -1.885 1.00 0.00 C ATOM 342 CG ASN A 25 9.869 1.608 -2.266 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.132 2.522 -1.337 1.00 0.00 O flip ATOM 344 ND2 ASN A 25 9.331 1.854 -3.333 1.00 0.00 N flip ATOM 0 H ASN A 25 7.091 -0.469 -2.246 1.00 0.00 H new ATOM 0 HA ASN A 25 9.077 -1.076 -3.117 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.640 0.178 -0.849 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.149 -0.111 -2.501 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.158 1.104 -4.002 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.054 2.810 -3.556 1.00 0.00 H new ATOM 351 N GLY A 26 8.384 -2.563 -0.611 1.00 0.00 N ATOM 352 CA GLY A 26 8.512 -3.731 0.244 1.00 0.00 C ATOM 353 C GLY A 26 8.560 -3.328 1.719 1.00 0.00 C ATOM 354 O GLY A 26 9.266 -3.946 2.513 1.00 0.00 O ATOM 0 H GLY A 26 7.432 -2.212 -0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.672 -4.404 0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.417 -4.279 -0.017 1.00 0.00 H new ATOM 358 N LEU A 27 7.798 -2.292 2.041 1.00 0.00 N ATOM 359 CA LEU A 27 7.744 -1.799 3.407 1.00 0.00 C ATOM 360 C LEU A 27 6.367 -1.185 3.669 1.00 0.00 C ATOM 361 O LEU A 27 5.936 -0.289 2.946 1.00 0.00 O ATOM 362 CB LEU A 27 8.907 -0.840 3.676 1.00 0.00 C ATOM 363 CG LEU A 27 10.298 -1.353 3.299 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.325 -0.218 3.324 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.714 -2.522 4.195 1.00 0.00 C ATOM 0 H LEU A 27 7.213 -1.781 1.380 1.00 0.00 H new ATOM 0 HA LEU A 27 7.867 -2.619 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.722 0.086 3.131 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.908 -0.590 4.737 1.00 0.00 H new ATOM 0 HG LEU A 27 10.258 -1.730 2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.306 -0.609 3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.032 0.554 2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.370 0.210 4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.706 -2.867 3.905 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.733 -2.195 5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.999 -3.338 4.084 1.00 0.00 H new ATOM 377 N PRO A 28 5.700 -1.704 4.734 1.00 0.00 N ATOM 378 CA PRO A 28 4.382 -1.216 5.100 1.00 0.00 C ATOM 379 C PRO A 28 4.472 0.151 5.781 1.00 0.00 C ATOM 380 O PRO A 28 3.969 0.333 6.888 1.00 0.00 O ATOM 381 CB PRO A 28 3.801 -2.292 6.005 1.00 0.00 C ATOM 382 CG PRO A 28 4.985 -3.116 6.485 1.00 0.00 C ATOM 383 CD PRO A 28 6.181 -2.765 5.614 1.00 0.00 C ATOM 0 HA PRO A 28 3.740 -1.052 4.235 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.267 -1.849 6.846 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.086 -2.913 5.465 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.199 -2.902 7.532 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.762 -4.181 6.416 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.024 -2.428 6.217 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.522 -3.629 5.043 1.00 0.00 H new ATOM 391 N VAL A 29 5.118 1.079 5.089 1.00 0.00 N ATOM 392 CA VAL A 29 5.281 2.425 5.612 1.00 0.00 C ATOM 393 C VAL A 29 4.333 3.373 4.875 1.00 0.00 C ATOM 394 O VAL A 29 4.612 4.563 4.751 1.00 0.00 O ATOM 395 CB VAL A 29 6.747 2.850 5.513 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.212 2.882 4.056 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.972 4.205 6.189 1.00 0.00 C ATOM 0 H VAL A 29 5.535 0.925 4.171 1.00 0.00 H new ATOM 0 HA VAL A 29 5.017 2.458 6.669 1.00 0.00 H new ATOM 0 HB VAL A 29 7.347 2.108 6.040 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.258 3.187 4.014 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.106 1.889 3.618 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.604 3.592 3.496 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.022 4.484 6.104 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.355 4.961 5.703 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.699 4.136 7.242 1.00 0.00 H new