USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 181 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 ALA H2 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 ALA H3 : A 1 ALA N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot -132:sc= 0.951 USER MOD Set 1.2: A 23 THR OG1 : rot -77:sc= 1.14 USER MOD Single : A 1 ALA N :NH3+ -124:sc= 0.0225 (180deg=-0.0464) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.869 K(o=0.87,f=-0.008) USER MOD Single : A 12 THR OG1 : rot 86:sc= 1.26 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.31! C(o=-1.3!,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.971 2.403 -2.686 1.00 0.00 N ATOM 2 CA ALA A 1 4.813 2.368 -4.136 1.00 0.00 C ATOM 3 C ALA A 1 3.332 2.300 -4.518 1.00 0.00 C ATOM 4 O ALA A 1 2.547 3.158 -4.120 1.00 0.00 O ATOM 5 CB ALA A 1 5.597 1.202 -4.734 1.00 0.00 C ATOM 0 H1 ALA A 1 5.520 3.244 -2.417 1.00 0.00 H new ATOM 0 HA ALA A 1 5.220 3.290 -4.551 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.467 1.193 -5.816 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.655 1.315 -4.497 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.230 0.264 -4.316 1.00 0.00 H new ATOM 11 N GLY A 2 2.954 1.276 -5.277 1.00 0.00 N ATOM 12 CA GLY A 2 1.569 1.129 -5.680 1.00 0.00 C ATOM 13 C GLY A 2 0.788 0.197 -4.772 1.00 0.00 C ATOM 14 O GLY A 2 -0.208 -0.393 -5.193 1.00 0.00 O ATOM 0 H GLY A 2 3.581 0.548 -5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.091 2.109 -5.685 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.531 0.750 -6.701 1.00 0.00 H new ATOM 18 N GLU A 3 1.232 0.067 -3.528 1.00 0.00 N ATOM 19 CA GLU A 3 0.556 -0.793 -2.567 1.00 0.00 C ATOM 20 C GLU A 3 -0.751 -0.146 -2.128 1.00 0.00 C ATOM 21 O GLU A 3 -0.759 0.977 -1.606 1.00 0.00 O ATOM 22 CB GLU A 3 1.445 -1.042 -1.349 1.00 0.00 C ATOM 23 CG GLU A 3 0.898 -2.087 -0.395 1.00 0.00 C ATOM 24 CD GLU A 3 0.971 -3.490 -0.952 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.087 -4.031 -1.059 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.090 -4.064 -1.262 1.00 0.00 O ATOM 0 H GLU A 3 2.055 0.545 -3.162 1.00 0.00 H new ATOM 0 HA GLU A 3 0.345 -1.750 -3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.432 -1.355 -1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.577 -0.104 -0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.455 -2.044 0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.139 -1.849 -0.160 1.00 0.00 H new ATOM 33 N THR A 4 -1.849 -0.848 -2.336 1.00 0.00 N ATOM 34 CA THR A 4 -3.147 -0.334 -1.960 1.00 0.00 C ATOM 35 C THR A 4 -3.728 -1.113 -0.792 1.00 0.00 C ATOM 36 O THR A 4 -3.409 -2.282 -0.587 1.00 0.00 O ATOM 37 CB THR A 4 -4.138 -0.353 -3.136 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.123 -1.636 -3.775 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.801 0.730 -4.149 1.00 0.00 C ATOM 0 H THR A 4 -1.865 -1.774 -2.763 1.00 0.00 H new ATOM 0 HA THR A 4 -2.995 0.702 -1.659 1.00 0.00 H new ATOM 0 HB THR A 4 -5.135 -0.159 -2.741 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.759 -1.637 -4.521 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.517 0.695 -4.970 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.849 1.707 -3.667 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.796 0.566 -4.536 1.00 0.00 H new ATOM 47 N CYS A 5 -4.585 -0.459 -0.028 1.00 0.00 N ATOM 48 CA CYS A 5 -5.208 -1.092 1.123 1.00 0.00 C ATOM 49 C CYS A 5 -6.717 -1.078 0.972 1.00 0.00 C ATOM 50 O CYS A 5 -7.448 -0.875 1.932 1.00 0.00 O ATOM 51 CB CYS A 5 -4.798 -0.379 2.418 1.00 0.00 C ATOM 52 SG CYS A 5 -5.251 -1.269 3.944 1.00 0.00 S ATOM 0 H CYS A 5 -4.866 0.509 -0.183 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.868 -2.126 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.719 -0.226 2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.260 0.608 2.437 1.00 0.00 H new ATOM 57 N VAL A 6 -7.179 -1.301 -0.247 1.00 0.00 N ATOM 58 CA VAL A 6 -8.611 -1.314 -0.526 1.00 0.00 C ATOM 59 C VAL A 6 -9.292 -2.443 0.241 1.00 0.00 C ATOM 60 O VAL A 6 -10.383 -2.271 0.785 1.00 0.00 O ATOM 61 CB VAL A 6 -8.899 -1.469 -2.035 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.385 -1.306 -2.322 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.083 -0.472 -2.843 1.00 0.00 C ATOM 0 H VAL A 6 -6.588 -1.475 -1.059 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.013 -0.355 -0.199 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.604 -2.475 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.564 -1.419 -3.391 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.946 -2.066 -1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.711 -0.316 -2.003 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.301 -0.598 -3.904 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.341 0.542 -2.538 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.021 -0.644 -2.668 1.00 0.00 H new ATOM 73 N GLY A 7 -8.629 -3.593 0.290 1.00 0.00 N ATOM 74 CA GLY A 7 -9.166 -4.742 0.996 1.00 0.00 C ATOM 75 C GLY A 7 -8.843 -4.727 2.474 1.00 0.00 C ATOM 76 O GLY A 7 -9.142 -5.675 3.196 1.00 0.00 O ATOM 0 H GLY A 7 -7.722 -3.751 -0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.248 -4.769 0.866 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.768 -5.654 0.551 1.00 0.00 H new ATOM 80 N GLY A 8 -8.235 -3.644 2.912 1.00 0.00 N ATOM 81 CA GLY A 8 -7.869 -3.493 4.310 1.00 0.00 C ATOM 82 C GLY A 8 -6.594 -4.231 4.670 1.00 0.00 C ATOM 83 O GLY A 8 -6.259 -4.371 5.846 1.00 0.00 O ATOM 0 H GLY A 8 -7.982 -2.852 2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.746 -2.434 4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.683 -3.859 4.935 1.00 0.00 H new ATOM 87 N THR A 9 -5.879 -4.693 3.655 1.00 0.00 N ATOM 88 CA THR A 9 -4.629 -5.416 3.850 1.00 0.00 C ATOM 89 C THR A 9 -3.668 -5.154 2.696 1.00 0.00 C ATOM 90 O THR A 9 -4.092 -5.068 1.541 1.00 0.00 O ATOM 91 CB THR A 9 -4.859 -6.939 3.953 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.732 -7.373 2.901 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.445 -7.332 5.303 1.00 0.00 C ATOM 0 H THR A 9 -6.146 -4.579 2.677 1.00 0.00 H new ATOM 0 HA THR A 9 -4.202 -5.054 4.785 1.00 0.00 H new ATOM 0 HB THR A 9 -3.890 -7.428 3.854 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.873 -8.340 2.971 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.592 -8.412 5.335 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.760 -7.035 6.097 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.403 -6.831 5.444 1.00 0.00 H new ATOM 101 N CYS A 10 -2.385 -5.045 3.011 1.00 0.00 N ATOM 102 CA CYS A 10 -1.362 -4.813 1.998 1.00 0.00 C ATOM 103 C CYS A 10 -0.603 -6.098 1.717 1.00 0.00 C ATOM 104 O CYS A 10 -0.582 -7.016 2.540 1.00 0.00 O ATOM 105 CB CYS A 10 -0.362 -3.747 2.439 1.00 0.00 C ATOM 106 SG CYS A 10 -1.088 -2.355 3.369 1.00 0.00 S ATOM 0 H CYS A 10 -2.026 -5.114 3.963 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.872 -4.467 1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.402 -4.219 3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.141 -3.353 1.556 1.00 0.00 H new ATOM 111 N ASN A 11 0.032 -6.139 0.565 1.00 0.00 N ATOM 112 CA ASN A 11 0.825 -7.287 0.154 1.00 0.00 C ATOM 113 C ASN A 11 2.196 -7.215 0.806 1.00 0.00 C ATOM 114 O ASN A 11 2.763 -8.226 1.221 1.00 0.00 O ATOM 115 CB ASN A 11 0.976 -7.311 -1.368 1.00 0.00 C ATOM 116 CG ASN A 11 -0.349 -7.478 -2.087 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.884 -8.581 -2.186 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.902 -6.374 -2.565 1.00 0.00 N ATOM 0 H ASN A 11 0.016 -5.380 -0.116 1.00 0.00 H new ATOM 0 HA ASN A 11 0.319 -8.199 0.469 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.448 -6.385 -1.696 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.642 -8.126 -1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.805 -6.419 -3.036 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.425 -5.479 -2.462 1.00 0.00 H new ATOM 125 N THR A 12 2.719 -5.999 0.884 1.00 0.00 N ATOM 126 CA THR A 12 4.025 -5.756 1.477 1.00 0.00 C ATOM 127 C THR A 12 3.991 -5.959 2.991 1.00 0.00 C ATOM 128 O THR A 12 3.183 -5.349 3.696 1.00 0.00 O ATOM 129 CB THR A 12 4.513 -4.326 1.160 1.00 0.00 C ATOM 130 OG1 THR A 12 4.566 -4.133 -0.259 1.00 0.00 O ATOM 131 CG2 THR A 12 5.889 -4.065 1.758 1.00 0.00 C ATOM 0 H THR A 12 2.253 -5.159 0.540 1.00 0.00 H new ATOM 0 HA THR A 12 4.719 -6.476 1.043 1.00 0.00 H new ATOM 0 HB THR A 12 3.807 -3.624 1.604 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.685 -3.852 -0.584 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.204 -3.050 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.844 -4.183 2.841 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.606 -4.775 1.345 1.00 0.00 H new ATOM 139 N PRO A 13 4.874 -6.825 3.509 1.00 0.00 N ATOM 140 CA PRO A 13 4.955 -7.112 4.939 1.00 0.00 C ATOM 141 C PRO A 13 5.405 -5.895 5.742 1.00 0.00 C ATOM 142 O PRO A 13 6.338 -5.189 5.357 1.00 0.00 O ATOM 143 CB PRO A 13 6.004 -8.226 5.042 1.00 0.00 C ATOM 144 CG PRO A 13 6.188 -8.735 3.653 1.00 0.00 C ATOM 145 CD PRO A 13 5.859 -7.592 2.737 1.00 0.00 C ATOM 0 HA PRO A 13 3.983 -7.394 5.345 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.942 -7.845 5.447 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.668 -9.020 5.709 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.211 -9.076 3.497 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.535 -9.587 3.462 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.741 -6.996 2.502 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.448 -7.939 1.789 1.00 0.00 H new ATOM 153 N GLY A 14 4.736 -5.666 6.861 1.00 0.00 N ATOM 154 CA GLY A 14 5.069 -4.545 7.719 1.00 0.00 C ATOM 155 C GLY A 14 4.614 -3.211 7.157 1.00 0.00 C ATOM 156 O GLY A 14 5.156 -2.164 7.509 1.00 0.00 O ATOM 0 H GLY A 14 3.962 -6.241 7.194 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.612 -4.695 8.697 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.148 -4.520 7.871 1.00 0.00 H new ATOM 160 N ALA A 15 3.607 -3.243 6.296 1.00 0.00 N ATOM 161 CA ALA A 15 3.074 -2.026 5.710 1.00 0.00 C ATOM 162 C ALA A 15 1.830 -1.583 6.467 1.00 0.00 C ATOM 163 O ALA A 15 0.980 -2.403 6.814 1.00 0.00 O ATOM 164 CB ALA A 15 2.760 -2.230 4.235 1.00 0.00 C ATOM 0 H ALA A 15 3.144 -4.099 5.989 1.00 0.00 H new ATOM 0 HA ALA A 15 3.829 -1.243 5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.362 -1.306 3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.671 -2.506 3.704 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.022 -3.025 4.127 1.00 0.00 H new ATOM 170 N THR A 16 1.724 -0.290 6.715 1.00 0.00 N ATOM 171 CA THR A 16 0.584 0.261 7.418 1.00 0.00 C ATOM 172 C THR A 16 -0.510 0.625 6.423 1.00 0.00 C ATOM 173 O THR A 16 -0.231 0.989 5.277 1.00 0.00 O ATOM 174 CB THR A 16 0.976 1.508 8.223 1.00 0.00 C ATOM 175 OG1 THR A 16 2.311 1.352 8.727 1.00 0.00 O ATOM 176 CG2 THR A 16 0.019 1.730 9.385 1.00 0.00 C ATOM 0 H THR A 16 2.421 0.401 6.437 1.00 0.00 H new ATOM 0 HA THR A 16 0.218 -0.496 8.111 1.00 0.00 H new ATOM 0 HB THR A 16 0.925 2.374 7.563 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.562 2.149 9.240 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.319 2.620 9.939 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.993 1.865 9.002 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.044 0.865 10.047 1.00 0.00 H new ATOM 184 N CYS A 17 -1.748 0.512 6.856 1.00 0.00 N ATOM 185 CA CYS A 17 -2.879 0.813 5.999 1.00 0.00 C ATOM 186 C CYS A 17 -3.188 2.306 5.989 1.00 0.00 C ATOM 187 O CYS A 17 -3.185 2.969 7.026 1.00 0.00 O ATOM 188 CB CYS A 17 -4.112 0.025 6.441 1.00 0.00 C ATOM 189 SG CYS A 17 -5.542 0.196 5.321 1.00 0.00 S ATOM 0 H CYS A 17 -1.999 0.213 7.798 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.612 0.515 4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.848 -1.030 6.518 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.403 0.355 7.438 1.00 0.00 H new ATOM 194 N SER A 18 -3.460 2.816 4.803 1.00 0.00 N ATOM 195 CA SER A 18 -3.789 4.212 4.594 1.00 0.00 C ATOM 196 C SER A 18 -4.818 4.287 3.485 1.00 0.00 C ATOM 197 O SER A 18 -4.567 4.876 2.440 1.00 0.00 O ATOM 198 CB SER A 18 -2.532 5.005 4.223 1.00 0.00 C ATOM 199 OG SER A 18 -1.526 4.851 5.211 1.00 0.00 O ATOM 0 H SER A 18 -3.458 2.264 3.946 1.00 0.00 H new ATOM 0 HA SER A 18 -4.194 4.648 5.507 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.155 4.666 3.258 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.782 6.060 4.114 1.00 0.00 H new ATOM 0 HG SER A 18 -1.163 5.730 5.448 1.00 0.00 H new ATOM 205 N TRP A 19 -5.951 3.616 3.724 1.00 0.00 N ATOM 206 CA TRP A 19 -7.049 3.507 2.763 1.00 0.00 C ATOM 207 C TRP A 19 -7.177 4.743 1.874 1.00 0.00 C ATOM 208 O TRP A 19 -7.237 5.873 2.358 1.00 0.00 O ATOM 209 CB TRP A 19 -8.378 3.255 3.482 1.00 0.00 C ATOM 210 CG TRP A 19 -9.327 2.426 2.669 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.436 1.068 2.681 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.275 2.894 1.703 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.391 0.660 1.783 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.923 1.762 1.172 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.641 4.159 1.236 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.913 1.857 0.198 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.625 4.253 0.270 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.252 3.108 -0.240 1.00 0.00 C ATOM 0 H TRP A 19 -6.131 3.128 4.602 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.812 2.659 2.121 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.184 2.753 4.430 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.846 4.211 3.717 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.855 0.407 3.307 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.660 -0.307 1.601 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.164 5.047 1.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.396 0.976 -0.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.916 5.226 -0.098 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.018 3.215 -0.994 1.00 0.00 H new ATOM 229 N PRO A 20 -7.202 4.530 0.550 1.00 0.00 N ATOM 230 CA PRO A 20 -7.134 3.200 -0.049 1.00 0.00 C ATOM 231 C PRO A 20 -5.722 2.765 -0.449 1.00 0.00 C ATOM 232 O PRO A 20 -5.555 1.969 -1.373 1.00 0.00 O ATOM 233 CB PRO A 20 -7.989 3.391 -1.288 1.00 0.00 C ATOM 234 CG PRO A 20 -7.716 4.797 -1.722 1.00 0.00 C ATOM 235 CD PRO A 20 -7.323 5.572 -0.481 1.00 0.00 C ATOM 0 HA PRO A 20 -7.457 2.421 0.642 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.723 2.677 -2.067 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.046 3.242 -1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.917 4.824 -2.463 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.598 5.236 -2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.384 6.108 -0.623 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.076 6.314 -0.216 1.00 0.00 H new ATOM 243 N VAL A 21 -4.710 3.265 0.240 1.00 0.00 N ATOM 244 CA VAL A 21 -3.329 2.897 -0.079 1.00 0.00 C ATOM 245 C VAL A 21 -2.580 2.375 1.139 1.00 0.00 C ATOM 246 O VAL A 21 -3.154 2.230 2.212 1.00 0.00 O ATOM 247 CB VAL A 21 -2.533 4.072 -0.694 1.00 0.00 C ATOM 248 CG1 VAL A 21 -3.006 4.361 -2.110 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.639 5.321 0.167 1.00 0.00 C ATOM 0 H VAL A 21 -4.810 3.920 1.016 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.405 2.100 -0.819 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.484 3.777 -0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.433 5.191 -2.523 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.861 3.476 -2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.064 4.624 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.069 6.129 -0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.685 5.617 0.251 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.239 5.114 1.160 1.00 0.00 H new ATOM 259 N CYS A 22 -1.301 2.080 0.963 1.00 0.00 N ATOM 260 CA CYS A 22 -0.477 1.568 2.052 1.00 0.00 C ATOM 261 C CYS A 22 0.797 2.386 2.206 1.00 0.00 C ATOM 262 O CYS A 22 1.415 2.793 1.217 1.00 0.00 O ATOM 263 CB CYS A 22 -0.132 0.100 1.818 1.00 0.00 C ATOM 264 SG CYS A 22 -1.571 -1.016 1.921 1.00 0.00 S ATOM 0 H CYS A 22 -0.809 2.186 0.076 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.052 1.653 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.328 -0.004 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.611 -0.211 2.552 1.00 0.00 H new ATOM 269 N THR A 23 1.189 2.626 3.450 1.00 0.00 N ATOM 270 CA THR A 23 2.387 3.392 3.744 1.00 0.00 C ATOM 271 C THR A 23 3.242 2.678 4.783 1.00 0.00 C ATOM 272 O THR A 23 2.748 1.863 5.553 1.00 0.00 O ATOM 273 CB THR A 23 2.054 4.805 4.264 1.00 0.00 C ATOM 274 OG1 THR A 23 1.159 4.717 5.381 1.00 0.00 O ATOM 275 CG2 THR A 23 1.431 5.664 3.173 1.00 0.00 C ATOM 0 H THR A 23 0.689 2.297 4.276 1.00 0.00 H new ATOM 0 HA THR A 23 2.937 3.484 2.807 1.00 0.00 H new ATOM 0 HB THR A 23 2.986 5.276 4.578 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.251 4.537 5.059 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.208 6.654 3.572 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.128 5.757 2.340 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.510 5.197 2.824 1.00 0.00 H new ATOM 283 N ARG A 24 4.520 2.993 4.802 1.00 0.00 N ATOM 284 CA ARG A 24 5.444 2.400 5.746 1.00 0.00 C ATOM 285 C ARG A 24 6.506 3.428 6.100 1.00 0.00 C ATOM 286 O ARG A 24 7.108 4.031 5.212 1.00 0.00 O ATOM 287 CB ARG A 24 6.085 1.140 5.157 1.00 0.00 C ATOM 288 CG ARG A 24 6.994 0.408 6.128 1.00 0.00 C ATOM 289 CD ARG A 24 7.656 -0.800 5.480 1.00 0.00 C ATOM 290 NE ARG A 24 8.392 -0.449 4.258 1.00 0.00 N ATOM 291 CZ ARG A 24 9.466 0.350 4.220 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.956 0.882 5.337 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.052 0.613 3.055 1.00 0.00 N ATOM 0 H ARG A 24 4.947 3.666 4.165 1.00 0.00 H new ATOM 0 HA ARG A 24 4.907 2.105 6.647 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.297 0.462 4.828 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.659 1.415 4.272 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.761 1.091 6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.416 0.085 6.994 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.340 -1.261 6.192 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.895 -1.543 5.241 1.00 0.00 H new ATOM 0 HE ARG A 24 8.062 -0.842 3.376 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.513 0.683 6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.775 1.489 5.296 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.683 0.207 2.195 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.870 1.221 3.021 1.00 0.00 H new ATOM 307 N ASN A 25 6.702 3.647 7.396 1.00 0.00 N ATOM 308 CA ASN A 25 7.669 4.628 7.893 1.00 0.00 C ATOM 309 C ASN A 25 7.324 6.029 7.394 1.00 0.00 C ATOM 310 O ASN A 25 8.205 6.859 7.182 1.00 0.00 O ATOM 311 CB ASN A 25 9.106 4.269 7.484 1.00 0.00 C ATOM 312 CG ASN A 25 9.625 3.012 8.159 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.144 1.908 7.906 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.618 3.171 9.021 1.00 0.00 N ATOM 0 H ASN A 25 6.198 3.153 8.132 1.00 0.00 H new ATOM 0 HA ASN A 25 7.612 4.612 8.981 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.146 4.136 6.403 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.765 5.103 7.727 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.011 2.362 9.502 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.990 4.103 9.204 1.00 0.00 H new ATOM 321 N GLY A 26 6.031 6.277 7.217 1.00 0.00 N ATOM 322 CA GLY A 26 5.569 7.573 6.749 1.00 0.00 C ATOM 323 C GLY A 26 5.809 7.787 5.266 1.00 0.00 C ATOM 324 O GLY A 26 5.711 8.909 4.772 1.00 0.00 O ATOM 0 H GLY A 26 5.289 5.599 7.390 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.503 7.670 6.957 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.076 8.358 7.311 1.00 0.00 H new ATOM 328 N LEU A 27 6.111 6.711 4.552 1.00 0.00 N ATOM 329 CA LEU A 27 6.355 6.785 3.119 1.00 0.00 C ATOM 330 C LEU A 27 5.479 5.775 2.398 1.00 0.00 C ATOM 331 O LEU A 27 5.354 4.635 2.838 1.00 0.00 O ATOM 332 CB LEU A 27 7.831 6.506 2.812 1.00 0.00 C ATOM 333 CG LEU A 27 8.827 7.497 3.417 1.00 0.00 C ATOM 334 CD1 LEU A 27 10.254 7.038 3.163 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.609 8.891 2.846 1.00 0.00 C ATOM 0 H LEU A 27 6.193 5.773 4.944 1.00 0.00 H new ATOM 0 HA LEU A 27 6.111 7.789 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.076 5.506 3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.964 6.498 1.730 1.00 0.00 H new ATOM 0 HG LEU A 27 8.661 7.536 4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.950 7.754 3.600 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.408 6.059 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.429 6.971 2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.327 9.582 3.288 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.747 8.867 1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.597 9.224 3.075 1.00 0.00 H new ATOM 347 N PRO A 28 4.850 6.170 1.283 1.00 0.00 N ATOM 348 CA PRO A 28 3.987 5.273 0.521 1.00 0.00 C ATOM 349 C PRO A 28 4.748 4.058 0.015 1.00 0.00 C ATOM 350 O PRO A 28 5.906 4.154 -0.394 1.00 0.00 O ATOM 351 CB PRO A 28 3.495 6.111 -0.653 1.00 0.00 C ATOM 352 CG PRO A 28 3.791 7.531 -0.297 1.00 0.00 C ATOM 353 CD PRO A 28 4.934 7.509 0.684 1.00 0.00 C ATOM 0 HA PRO A 28 3.174 4.887 1.135 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.001 5.826 -1.575 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.427 5.964 -0.817 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.056 8.104 -1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.915 8.009 0.142 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.891 7.667 0.187 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.832 8.292 1.436 1.00 0.00 H new ATOM 361 N VAL A 29 4.090 2.917 0.045 1.00 0.00 N ATOM 362 CA VAL A 29 4.697 1.675 -0.404 1.00 0.00 C ATOM 363 C VAL A 29 4.447 1.476 -1.894 1.00 0.00 C ATOM 364 O VAL A 29 3.789 0.527 -2.313 1.00 0.00 O ATOM 365 CB VAL A 29 4.181 0.460 0.404 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.976 -0.795 0.069 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.250 0.743 1.896 1.00 0.00 C ATOM 0 H VAL A 29 3.130 2.821 0.377 1.00 0.00 H new ATOM 0 HA VAL A 29 5.771 1.747 -0.232 1.00 0.00 H new ATOM 0 HB VAL A 29 3.140 0.290 0.127 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.593 -1.634 0.650 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.878 -1.015 -0.994 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.027 -0.635 0.311 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.883 -0.122 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.283 0.944 2.181 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.634 1.611 2.131 1.00 0.00 H new TER 377 VAL A 29