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 H2 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot -133:sc= -0.419 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.0469 X(o=-0.37,f=-0.66) USER MOD Set 2.1: A 21 SER OG : rot -150:sc= 0.983 USER MOD Set 2.2: A 26 THR OG1 : rot -126:sc= 1.16 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00397 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 116:sc= 1.33 USER MOD Single : A 33 THR OG1 : rot -110:sc= 0.397 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.703 9.655 3.103 1.00 0.00 N ATOM 2 CA GLY A 1 -5.375 10.227 3.114 1.00 0.00 C ATOM 3 C GLY A 1 -4.315 9.220 3.493 1.00 0.00 C ATOM 4 O GLY A 1 -4.119 8.921 4.677 1.00 0.00 O ATOM 0 H3 GLY A 1 -7.394 10.386 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.150 10.633 2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.348 11.060 3.816 1.00 0.00 H new ATOM 8 N GLY A 2 -3.672 8.678 2.497 1.00 0.00 N ATOM 9 CA GLY A 2 -2.631 7.716 2.698 1.00 0.00 C ATOM 10 C GLY A 2 -2.997 6.393 2.084 1.00 0.00 C ATOM 11 O GLY A 2 -2.151 5.689 1.534 1.00 0.00 O ATOM 0 H GLY A 2 -3.858 8.894 1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.703 8.081 2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.449 7.588 3.765 1.00 0.00 H new ATOM 15 N GLY A 3 -4.263 6.075 2.132 1.00 0.00 N ATOM 16 CA GLY A 3 -4.746 4.836 1.593 1.00 0.00 C ATOM 17 C GLY A 3 -4.668 3.727 2.610 1.00 0.00 C ATOM 18 O GLY A 3 -5.666 3.394 3.242 1.00 0.00 O ATOM 0 H GLY A 3 -4.985 6.666 2.545 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.778 4.958 1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.161 4.567 0.714 1.00 0.00 H new ATOM 22 N CYS A 4 -3.498 3.176 2.781 1.00 0.00 N ATOM 23 CA CYS A 4 -3.272 2.117 3.739 1.00 0.00 C ATOM 24 C CYS A 4 -1.964 2.387 4.463 1.00 0.00 C ATOM 25 O CYS A 4 -0.993 2.798 3.850 1.00 0.00 O ATOM 26 CB CYS A 4 -3.235 0.747 3.033 1.00 0.00 C ATOM 27 SG CYS A 4 -4.786 0.285 2.178 1.00 0.00 S ATOM 0 H CYS A 4 -2.665 3.448 2.258 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.089 2.093 4.461 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.423 0.750 2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.000 -0.020 3.771 1.00 0.00 H new ATOM 32 N GLY A 5 -1.938 2.172 5.757 1.00 0.00 N ATOM 33 CA GLY A 5 -0.749 2.458 6.545 1.00 0.00 C ATOM 34 C GLY A 5 0.328 1.400 6.405 1.00 0.00 C ATOM 35 O GLY A 5 1.447 1.566 6.905 1.00 0.00 O ATOM 0 H GLY A 5 -2.723 1.800 6.292 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.343 3.423 6.242 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.029 2.546 7.595 1.00 0.00 H new ATOM 39 N GLU A 6 0.007 0.335 5.717 1.00 0.00 N ATOM 40 CA GLU A 6 0.935 -0.754 5.518 1.00 0.00 C ATOM 41 C GLU A 6 1.799 -0.455 4.309 1.00 0.00 C ATOM 42 O GLU A 6 1.362 0.242 3.385 1.00 0.00 O ATOM 43 CB GLU A 6 0.188 -2.104 5.394 1.00 0.00 C ATOM 44 CG GLU A 6 -0.934 -2.119 4.360 1.00 0.00 C ATOM 45 CD GLU A 6 -1.691 -3.433 4.324 1.00 0.00 C ATOM 46 OE1 GLU A 6 -2.491 -3.706 5.247 1.00 0.00 O ATOM 47 OE2 GLU A 6 -1.541 -4.192 3.366 1.00 0.00 O ATOM 0 H GLU A 6 -0.903 0.196 5.278 1.00 0.00 H new ATOM 0 HA GLU A 6 1.587 -0.847 6.387 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.909 -2.881 5.139 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.229 -2.364 6.367 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.632 -1.310 4.578 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.514 -1.921 3.374 1.00 0.00 H new ATOM 54 N THR A 7 3.020 -0.888 4.337 1.00 0.00 N ATOM 55 CA THR A 7 3.908 -0.649 3.263 1.00 0.00 C ATOM 56 C THR A 7 4.118 -1.899 2.408 1.00 0.00 C ATOM 57 O THR A 7 3.845 -3.023 2.845 1.00 0.00 O ATOM 58 CB THR A 7 5.236 -0.124 3.795 1.00 0.00 C ATOM 59 OG1 THR A 7 5.720 -0.968 4.849 1.00 0.00 O ATOM 60 CG2 THR A 7 5.100 1.292 4.303 1.00 0.00 C ATOM 0 H THR A 7 3.422 -1.417 5.111 1.00 0.00 H new ATOM 0 HA THR A 7 3.460 0.106 2.617 1.00 0.00 H new ATOM 0 HB THR A 7 5.949 -0.129 2.970 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.574 -0.620 5.180 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.064 1.639 4.676 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.771 1.940 3.491 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.367 1.320 5.109 1.00 0.00 H new ATOM 68 N CYS A 8 4.601 -1.702 1.208 1.00 0.00 N ATOM 69 CA CYS A 8 4.830 -2.781 0.279 1.00 0.00 C ATOM 70 C CYS A 8 6.236 -2.744 -0.220 1.00 0.00 C ATOM 71 O CYS A 8 6.522 -3.137 -1.343 1.00 0.00 O ATOM 72 CB CYS A 8 3.873 -2.670 -0.876 1.00 0.00 C ATOM 73 SG CYS A 8 3.835 -1.024 -1.674 1.00 0.00 S ATOM 0 H CYS A 8 4.849 -0.782 0.845 1.00 0.00 H new ATOM 0 HA CYS A 8 4.665 -3.729 0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.138 -3.417 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.870 -2.913 -0.525 1.00 0.00 H new ATOM 78 N VAL A 9 7.126 -2.344 0.649 1.00 0.00 N ATOM 79 CA VAL A 9 8.540 -2.225 0.311 1.00 0.00 C ATOM 80 C VAL A 9 9.111 -3.614 0.008 1.00 0.00 C ATOM 81 O VAL A 9 10.021 -3.763 -0.802 1.00 0.00 O ATOM 82 CB VAL A 9 9.374 -1.566 1.443 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.741 -1.146 0.934 1.00 0.00 C ATOM 84 CG2 VAL A 9 8.648 -0.391 2.066 1.00 0.00 C ATOM 0 H VAL A 9 6.903 -2.090 1.611 1.00 0.00 H new ATOM 0 HA VAL A 9 8.608 -1.578 -0.564 1.00 0.00 H new ATOM 0 HB VAL A 9 9.512 -2.315 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.306 -0.687 1.745 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.278 -2.021 0.568 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.622 -0.428 0.123 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.265 0.042 2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.453 0.362 1.303 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.703 -0.731 2.491 1.00 0.00 H new ATOM 94 N GLY A 10 8.524 -4.627 0.634 1.00 0.00 N ATOM 95 CA GLY A 10 8.928 -5.999 0.408 1.00 0.00 C ATOM 96 C GLY A 10 8.332 -6.551 -0.876 1.00 0.00 C ATOM 97 O GLY A 10 8.768 -7.595 -1.386 1.00 0.00 O ATOM 0 H GLY A 10 7.763 -4.517 1.305 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.015 -6.056 0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.614 -6.615 1.250 1.00 0.00 H new ATOM 101 N GLY A 11 7.329 -5.871 -1.393 1.00 0.00 N ATOM 102 CA GLY A 11 6.758 -6.258 -2.652 1.00 0.00 C ATOM 103 C GLY A 11 5.254 -6.481 -2.640 1.00 0.00 C ATOM 104 O GLY A 11 4.630 -6.454 -3.690 1.00 0.00 O ATOM 0 H GLY A 11 6.900 -5.054 -0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.989 -5.489 -3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.243 -7.176 -2.986 1.00 0.00 H new ATOM 108 N THR A 12 4.650 -6.674 -1.483 1.00 0.00 N ATOM 109 CA THR A 12 3.248 -6.987 -1.440 1.00 0.00 C ATOM 110 C THR A 12 2.656 -6.345 -0.192 1.00 0.00 C ATOM 111 O THR A 12 3.388 -6.010 0.749 1.00 0.00 O ATOM 112 CB THR A 12 3.015 -8.540 -1.375 1.00 0.00 C ATOM 113 OG1 THR A 12 3.905 -9.230 -2.287 1.00 0.00 O ATOM 114 CG2 THR A 12 1.582 -8.897 -1.769 1.00 0.00 C ATOM 0 H THR A 12 5.108 -6.619 -0.573 1.00 0.00 H new ATOM 0 HA THR A 12 2.771 -6.608 -2.344 1.00 0.00 H new ATOM 0 HB THR A 12 3.209 -8.848 -0.348 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.746 -10.195 -2.231 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.448 -9.977 -1.715 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.885 -8.411 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.389 -8.558 -2.787 1.00 0.00 H new ATOM 122 N CYS A 13 1.390 -6.148 -0.215 1.00 0.00 N ATOM 123 CA CYS A 13 0.643 -5.631 0.907 1.00 0.00 C ATOM 124 C CYS A 13 -0.029 -6.812 1.629 1.00 0.00 C ATOM 125 O CYS A 13 -0.019 -7.945 1.120 1.00 0.00 O ATOM 126 CB CYS A 13 -0.414 -4.629 0.409 1.00 0.00 C ATOM 127 SG CYS A 13 0.273 -3.233 -0.560 1.00 0.00 S ATOM 0 H CYS A 13 0.813 -6.343 -1.033 1.00 0.00 H new ATOM 0 HA CYS A 13 1.306 -5.111 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.141 -5.160 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.953 -4.230 1.268 1.00 0.00 H new ATOM 132 N ASN A 14 -0.602 -6.567 2.780 1.00 0.00 N ATOM 133 CA ASN A 14 -1.273 -7.608 3.553 1.00 0.00 C ATOM 134 C ASN A 14 -2.770 -7.518 3.379 1.00 0.00 C ATOM 135 O ASN A 14 -3.511 -8.459 3.677 1.00 0.00 O ATOM 136 CB ASN A 14 -0.895 -7.559 5.040 1.00 0.00 C ATOM 137 CG ASN A 14 0.448 -8.202 5.350 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.525 -9.389 5.656 1.00 0.00 O ATOM 139 ND2 ASN A 14 1.508 -7.448 5.275 1.00 0.00 N ATOM 0 H ASN A 14 -0.622 -5.645 3.216 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.932 -8.568 3.166 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.874 -6.519 5.367 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.670 -8.060 5.620 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.428 -7.841 5.473 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.417 -6.465 5.019 1.00 0.00 H new ATOM 146 N THR A 15 -3.224 -6.391 2.938 1.00 0.00 N ATOM 147 CA THR A 15 -4.608 -6.209 2.642 1.00 0.00 C ATOM 148 C THR A 15 -4.784 -6.202 1.114 1.00 0.00 C ATOM 149 O THR A 15 -4.147 -5.411 0.429 1.00 0.00 O ATOM 150 CB THR A 15 -5.097 -4.880 3.243 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.753 -4.840 4.636 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.603 -4.734 3.099 1.00 0.00 C ATOM 0 H THR A 15 -2.645 -5.568 2.772 1.00 0.00 H new ATOM 0 HA THR A 15 -5.196 -7.019 3.074 1.00 0.00 H new ATOM 0 HB THR A 15 -4.618 -4.061 2.706 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.117 -4.112 4.795 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.920 -3.785 3.533 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.872 -4.758 2.043 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.099 -5.554 3.618 1.00 0.00 H new ATOM 160 N PRO A 16 -5.657 -7.076 0.552 1.00 0.00 N ATOM 161 CA PRO A 16 -5.859 -7.178 -0.917 1.00 0.00 C ATOM 162 C PRO A 16 -6.636 -6.006 -1.495 1.00 0.00 C ATOM 163 O PRO A 16 -6.840 -5.879 -2.704 1.00 0.00 O ATOM 164 CB PRO A 16 -6.600 -8.490 -1.091 1.00 0.00 C ATOM 165 CG PRO A 16 -7.339 -8.677 0.195 1.00 0.00 C ATOM 166 CD PRO A 16 -6.488 -8.062 1.280 1.00 0.00 C ATOM 0 HA PRO A 16 -4.913 -7.150 -1.458 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.283 -8.450 -1.939 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.910 -9.314 -1.276 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.317 -8.198 0.152 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.511 -9.735 0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.098 -7.584 2.046 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.875 -8.811 1.782 1.00 0.00 H new ATOM 174 N GLY A 17 -7.032 -5.181 -0.615 1.00 0.00 N ATOM 175 CA GLY A 17 -7.721 -3.959 -0.941 1.00 0.00 C ATOM 176 C GLY A 17 -6.735 -2.820 -1.017 1.00 0.00 C ATOM 177 O GLY A 17 -7.066 -1.703 -1.445 1.00 0.00 O ATOM 0 H GLY A 17 -6.893 -5.320 0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.240 -4.067 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.479 -3.746 -0.187 1.00 0.00 H new ATOM 181 N CYS A 18 -5.520 -3.114 -0.621 1.00 0.00 N ATOM 182 CA CYS A 18 -4.458 -2.173 -0.639 1.00 0.00 C ATOM 183 C CYS A 18 -3.523 -2.515 -1.780 1.00 0.00 C ATOM 184 O CYS A 18 -3.066 -3.647 -1.911 1.00 0.00 O ATOM 185 CB CYS A 18 -3.712 -2.163 0.701 1.00 0.00 C ATOM 186 SG CYS A 18 -4.756 -1.744 2.147 1.00 0.00 S ATOM 0 H CYS A 18 -5.250 -4.034 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.861 -1.172 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.267 -3.145 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.892 -1.447 0.641 1.00 0.00 H new ATOM 191 N THR A 19 -3.291 -1.556 -2.605 1.00 0.00 N ATOM 192 CA THR A 19 -2.456 -1.689 -3.757 1.00 0.00 C ATOM 193 C THR A 19 -1.109 -1.061 -3.421 1.00 0.00 C ATOM 194 O THR A 19 -1.025 -0.268 -2.495 1.00 0.00 O ATOM 195 CB THR A 19 -3.115 -0.926 -4.908 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.507 -1.263 -4.914 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.517 -1.320 -6.250 1.00 0.00 C ATOM 0 H THR A 19 -3.689 -0.623 -2.497 1.00 0.00 H new ATOM 0 HA THR A 19 -2.320 -2.732 -4.042 1.00 0.00 H new ATOM 0 HB THR A 19 -2.956 0.143 -4.764 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.788 -1.478 -5.828 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.008 -0.759 -7.046 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.450 -1.096 -6.253 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.664 -2.387 -6.414 1.00 0.00 H new ATOM 205 N CYS A 20 -0.085 -1.392 -4.141 1.00 0.00 N ATOM 206 CA CYS A 20 1.204 -0.882 -3.839 1.00 0.00 C ATOM 207 C CYS A 20 1.486 0.379 -4.631 1.00 0.00 C ATOM 208 O CYS A 20 1.360 0.407 -5.857 1.00 0.00 O ATOM 209 CB CYS A 20 2.267 -1.937 -4.110 1.00 0.00 C ATOM 210 SG CYS A 20 3.964 -1.440 -3.655 1.00 0.00 S ATOM 0 H CYS A 20 -0.122 -2.017 -4.946 1.00 0.00 H new ATOM 0 HA CYS A 20 1.232 -0.626 -2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.009 -2.843 -3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.248 -2.189 -5.170 1.00 0.00 H new ATOM 215 N SER A 21 1.771 1.421 -3.918 1.00 0.00 N ATOM 216 CA SER A 21 2.229 2.652 -4.429 1.00 0.00 C ATOM 217 C SER A 21 3.541 2.915 -3.707 1.00 0.00 C ATOM 218 O SER A 21 3.632 3.801 -2.826 1.00 0.00 O ATOM 219 CB SER A 21 1.211 3.723 -4.109 1.00 0.00 C ATOM 220 OG SER A 21 -0.054 3.402 -4.683 1.00 0.00 O ATOM 0 H SER A 21 1.681 1.425 -2.902 1.00 0.00 H new ATOM 0 HA SER A 21 2.369 2.644 -5.510 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.110 3.825 -3.028 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.555 4.685 -4.489 1.00 0.00 H new ATOM 0 HG SER A 21 -0.536 4.228 -4.896 1.00 0.00 H new ATOM 226 N TRP A 22 4.512 2.062 -4.037 1.00 0.00 N ATOM 227 CA TRP A 22 5.784 1.935 -3.384 1.00 0.00 C ATOM 228 C TRP A 22 6.362 3.272 -2.926 1.00 0.00 C ATOM 229 O TRP A 22 6.406 4.264 -3.683 1.00 0.00 O ATOM 230 CB TRP A 22 6.766 1.164 -4.276 1.00 0.00 C ATOM 231 CG TRP A 22 8.005 0.668 -3.573 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.168 -0.552 -2.995 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.240 1.373 -3.362 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.420 -0.653 -2.445 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.092 0.512 -2.650 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.703 2.641 -3.703 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.373 0.883 -2.274 1.00 0.00 C ATOM 238 CZ3 TRP A 22 10.976 3.007 -3.330 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.798 2.131 -2.623 1.00 0.00 C ATOM 0 H TRP A 22 4.410 1.410 -4.815 1.00 0.00 H new ATOM 0 HA TRP A 22 5.620 1.363 -2.471 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.246 0.310 -4.711 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.067 1.808 -5.102 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.419 -1.330 -2.972 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.789 -1.471 -1.960 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.073 3.326 -4.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 12.012 0.208 -1.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.344 3.989 -3.589 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.793 2.447 -2.346 1.00 0.00 H new ATOM 250 N PRO A 23 6.840 3.297 -1.695 1.00 0.00 N ATOM 251 CA PRO A 23 6.890 2.114 -0.838 1.00 0.00 C ATOM 252 C PRO A 23 5.637 1.859 0.038 1.00 0.00 C ATOM 253 O PRO A 23 5.634 0.929 0.846 1.00 0.00 O ATOM 254 CB PRO A 23 8.129 2.391 0.036 1.00 0.00 C ATOM 255 CG PRO A 23 8.632 3.735 -0.396 1.00 0.00 C ATOM 256 CD PRO A 23 7.474 4.414 -1.045 1.00 0.00 C ATOM 0 HA PRO A 23 6.933 1.206 -1.439 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.870 2.391 1.095 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.889 1.623 -0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.994 4.309 0.457 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.466 3.635 -1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.819 4.898 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.788 5.181 -1.753 1.00 0.00 H new ATOM 264 N VAL A 24 4.574 2.620 -0.144 1.00 0.00 N ATOM 265 CA VAL A 24 3.410 2.468 0.719 1.00 0.00 C ATOM 266 C VAL A 24 2.219 1.846 -0.012 1.00 0.00 C ATOM 267 O VAL A 24 2.083 1.977 -1.219 1.00 0.00 O ATOM 268 CB VAL A 24 2.972 3.810 1.372 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.074 4.402 2.231 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.507 4.821 0.329 1.00 0.00 C ATOM 0 H VAL A 24 4.488 3.336 -0.865 1.00 0.00 H new ATOM 0 HA VAL A 24 3.727 1.787 1.509 1.00 0.00 H new ATOM 0 HB VAL A 24 2.126 3.581 2.019 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.730 5.339 2.670 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.332 3.702 3.026 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.953 4.591 1.615 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.210 5.745 0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.321 5.028 -0.365 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.657 4.414 -0.219 1.00 0.00 H new ATOM 280 N CYS A 25 1.380 1.157 0.704 1.00 0.00 N ATOM 281 CA CYS A 25 0.205 0.627 0.144 1.00 0.00 C ATOM 282 C CYS A 25 -0.913 1.669 0.194 1.00 0.00 C ATOM 283 O CYS A 25 -0.971 2.501 1.098 1.00 0.00 O ATOM 284 CB CYS A 25 -0.193 -0.602 0.906 1.00 0.00 C ATOM 285 SG CYS A 25 1.011 -1.968 0.850 1.00 0.00 S ATOM 0 H CYS A 25 1.506 0.954 1.696 1.00 0.00 H new ATOM 0 HA CYS A 25 0.383 0.362 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.359 -0.327 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.145 -0.961 0.515 1.00 0.00 H new ATOM 290 N THR A 26 -1.770 1.640 -0.775 1.00 0.00 N ATOM 291 CA THR A 26 -2.874 2.553 -0.863 1.00 0.00 C ATOM 292 C THR A 26 -4.152 1.802 -1.168 1.00 0.00 C ATOM 293 O THR A 26 -4.158 0.603 -1.156 1.00 0.00 O ATOM 294 CB THR A 26 -2.631 3.584 -1.950 1.00 0.00 C ATOM 295 OG1 THR A 26 -2.273 2.925 -3.186 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.570 4.586 -1.532 1.00 0.00 C ATOM 0 H THR A 26 -1.725 0.971 -1.543 1.00 0.00 H new ATOM 0 HA THR A 26 -2.969 3.061 0.097 1.00 0.00 H new ATOM 0 HB THR A 26 -3.554 4.141 -2.110 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.425 3.288 -3.517 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.419 5.311 -2.332 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.894 5.104 -0.629 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.634 4.064 -1.334 1.00 0.00 H new ATOM 304 N ARG A 27 -5.214 2.501 -1.478 1.00 0.00 N ATOM 305 CA ARG A 27 -6.446 1.911 -1.741 1.00 0.00 C ATOM 306 C ARG A 27 -6.806 2.123 -3.181 1.00 0.00 C ATOM 307 O ARG A 27 -6.413 3.127 -3.802 1.00 0.00 O ATOM 308 CB ARG A 27 -7.522 2.474 -0.832 1.00 0.00 C ATOM 309 CG ARG A 27 -7.507 1.940 0.586 1.00 0.00 C ATOM 310 CD ARG A 27 -8.587 2.593 1.436 1.00 0.00 C ATOM 311 NE ARG A 27 -8.751 1.912 2.726 1.00 0.00 N ATOM 312 CZ ARG A 27 -9.517 2.338 3.742 1.00 0.00 C ATOM 313 NH1 ARG A 27 -10.059 3.552 3.724 1.00 0.00 N ATOM 314 NH2 ARG A 27 -9.692 1.561 4.804 1.00 0.00 N ATOM 0 H ARG A 27 -5.218 3.519 -1.549 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.373 0.841 -1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.416 3.558 -0.797 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.496 2.263 -1.273 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.656 0.860 0.572 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.530 2.121 1.034 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.332 3.639 1.607 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.533 2.580 0.895 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.239 1.040 2.862 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.895 4.172 2.931 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.639 3.863 4.503 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.245 0.645 4.845 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.273 1.880 5.579 1.00 0.00 H new ATOM 328 N ASN A 28 -7.503 1.186 -3.695 1.00 0.00 N ATOM 329 CA ASN A 28 -7.966 1.192 -5.082 1.00 0.00 C ATOM 330 C ASN A 28 -9.472 1.001 -5.105 1.00 0.00 C ATOM 331 O ASN A 28 -10.009 0.187 -4.335 1.00 0.00 O ATOM 332 CB ASN A 28 -7.296 0.058 -5.899 1.00 0.00 C ATOM 333 CG ASN A 28 -7.820 -1.342 -5.550 1.00 0.00 C ATOM 334 OD1 ASN A 28 -8.749 -1.847 -6.179 1.00 0.00 O ATOM 335 ND2 ASN A 28 -7.263 -1.957 -4.539 1.00 0.00 N ATOM 0 H ASN A 28 -7.791 0.358 -3.173 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.697 2.147 -5.532 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.457 0.243 -6.961 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.220 0.087 -5.730 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.597 -2.878 -4.255 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.494 -1.516 -4.034 1.00 0.00 H new ATOM 342 N GLY A 29 -10.152 1.783 -5.926 1.00 0.00 N ATOM 343 CA GLY A 29 -11.599 1.669 -6.101 1.00 0.00 C ATOM 344 C GLY A 29 -12.355 1.906 -4.817 1.00 0.00 C ATOM 345 O GLY A 29 -13.454 1.377 -4.617 1.00 0.00 O ATOM 0 H GLY A 29 -9.722 2.515 -6.491 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.929 2.387 -6.851 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.839 0.677 -6.483 1.00 0.00 H new ATOM 349 N LEU A 30 -11.765 2.676 -3.953 1.00 0.00 N ATOM 350 CA LEU A 30 -12.305 2.926 -2.653 1.00 0.00 C ATOM 351 C LEU A 30 -12.355 4.398 -2.371 1.00 0.00 C ATOM 352 O LEU A 30 -11.720 5.194 -3.092 1.00 0.00 O ATOM 353 CB LEU A 30 -11.482 2.189 -1.578 1.00 0.00 C ATOM 354 CG LEU A 30 -11.709 0.695 -1.490 1.00 0.00 C ATOM 355 CD1 LEU A 30 -10.741 0.052 -0.512 1.00 0.00 C ATOM 356 CD2 LEU A 30 -13.147 0.376 -1.096 1.00 0.00 C ATOM 0 H LEU A 30 -10.883 3.154 -4.135 1.00 0.00 H new ATOM 0 HA LEU A 30 -13.326 2.544 -2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.424 2.367 -1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.708 2.630 -0.607 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.526 0.279 -2.481 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.927 -1.021 -0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.718 0.230 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.883 0.485 0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -13.278 -0.705 -1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -13.364 0.818 -0.123 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.828 0.787 -1.841 1.00 0.00 H new ATOM 368 N PRO A 31 -13.123 4.791 -1.344 1.00 0.00 N ATOM 369 CA PRO A 31 -13.197 6.180 -0.891 1.00 0.00 C ATOM 370 C PRO A 31 -11.801 6.697 -0.590 1.00 0.00 C ATOM 371 O PRO A 31 -10.985 5.992 0.043 1.00 0.00 O ATOM 372 CB PRO A 31 -14.027 6.080 0.393 1.00 0.00 C ATOM 373 CG PRO A 31 -14.858 4.859 0.204 1.00 0.00 C ATOM 374 CD PRO A 31 -13.995 3.904 -0.554 1.00 0.00 C ATOM 0 HA PRO A 31 -13.629 6.861 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.389 5.994 1.273 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.648 6.965 0.535 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.161 4.438 1.163 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.770 5.086 -0.347 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.419 3.264 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -14.586 3.247 -1.193 1.00 0.00 H new ATOM 382 N VAL A 32 -11.521 7.903 -1.016 1.00 0.00 N ATOM 383 CA VAL A 32 -10.192 8.427 -0.897 1.00 0.00 C ATOM 384 C VAL A 32 -9.886 8.770 0.527 1.00 0.00 C ATOM 385 O VAL A 32 -10.522 9.620 1.152 1.00 0.00 O ATOM 386 CB VAL A 32 -9.911 9.629 -1.817 1.00 0.00 C ATOM 387 CG1 VAL A 32 -8.444 10.041 -1.739 1.00 0.00 C ATOM 388 CG2 VAL A 32 -10.304 9.318 -3.249 1.00 0.00 C ATOM 0 H VAL A 32 -12.196 8.535 -1.446 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.526 7.632 -1.231 1.00 0.00 H new ATOM 0 HB VAL A 32 -10.519 10.466 -1.472 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -8.270 10.892 -2.397 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.198 10.319 -0.714 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.815 9.207 -2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.096 10.183 -3.879 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.731 8.462 -3.606 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -11.368 9.085 -3.292 1.00 0.00 H new ATOM 398 N THR A 33 -8.952 8.068 1.020 1.00 0.00 N ATOM 399 CA THR A 33 -8.484 8.191 2.345 1.00 0.00 C ATOM 400 C THR A 33 -7.043 8.690 2.270 1.00 0.00 C ATOM 401 O THR A 33 -6.271 8.213 1.424 1.00 0.00 O ATOM 402 CB THR A 33 -8.532 6.805 3.007 1.00 0.00 C ATOM 403 OG1 THR A 33 -9.820 6.196 2.719 1.00 0.00 O ATOM 404 CG2 THR A 33 -8.353 6.916 4.516 1.00 0.00 C ATOM 0 H THR A 33 -8.462 7.351 0.486 1.00 0.00 H new ATOM 0 HA THR A 33 -9.091 8.883 2.928 1.00 0.00 H new ATOM 0 HB THR A 33 -7.721 6.194 2.610 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.354 6.157 3.540 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.391 5.922 4.961 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.389 7.375 4.735 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.151 7.531 4.933 1.00 0.00 H new TER 412 THR A 33