USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 Set 1.1: A 16 THR OG1 : rot 68:sc= 0.612 USER MOD Set 1.2: A 18 SER OG : rot -140:sc= 1.01 USER MOD Set 1.3: A 23 THR OG1 : rot -109:sc= 1.74 USER MOD Single : A 1 CYS N :NH3+ 176:sc= 0.142 (180deg=0.12) 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= 1.1 K(o=1.1,f=-0.086) USER MOD Single : A 12 THR OG1 : rot 90:sc= 1.26 USER MOD Single : A 25 ASN : amide:sc= -0.0307 X(o=-0.031,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.104 1.963 -5.681 1.00 0.00 N ATOM 2 CA CYS A 1 4.378 0.538 -5.559 1.00 0.00 C ATOM 3 C CYS A 1 3.920 -0.202 -6.803 1.00 0.00 C ATOM 4 O CYS A 1 4.461 -1.249 -7.140 1.00 0.00 O ATOM 5 CB CYS A 1 3.673 -0.031 -4.319 1.00 0.00 C ATOM 6 SG CYS A 1 3.929 0.980 -2.824 1.00 0.00 S ATOM 0 H3 CYS A 1 4.361 2.443 -4.795 1.00 0.00 H new ATOM 0 HA CYS A 1 5.454 0.401 -5.450 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.604 -0.108 -4.519 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.036 -1.042 -4.134 1.00 0.00 H new ATOM 11 N GLY A 2 2.900 0.344 -7.468 1.00 0.00 N ATOM 12 CA GLY A 2 2.362 -0.304 -8.652 1.00 0.00 C ATOM 13 C GLY A 2 1.769 -1.640 -8.280 1.00 0.00 C ATOM 14 O GLY A 2 1.819 -2.604 -9.039 1.00 0.00 O ATOM 0 H GLY A 2 2.441 1.217 -7.209 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.600 0.328 -9.109 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.150 -0.439 -9.393 1.00 0.00 H new ATOM 18 N GLU A 3 1.231 -1.678 -7.073 1.00 0.00 N ATOM 19 CA GLU A 3 0.645 -2.873 -6.512 1.00 0.00 C ATOM 20 C GLU A 3 -0.713 -2.560 -5.908 1.00 0.00 C ATOM 21 O GLU A 3 -0.943 -1.453 -5.415 1.00 0.00 O ATOM 22 CB GLU A 3 1.587 -3.432 -5.444 1.00 0.00 C ATOM 23 CG GLU A 3 1.029 -4.607 -4.672 1.00 0.00 C ATOM 24 CD GLU A 3 2.032 -5.204 -3.712 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.599 -4.456 -2.885 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.249 -6.428 -3.770 1.00 0.00 O ATOM 0 H GLU A 3 1.191 -0.869 -6.452 1.00 0.00 H new ATOM 0 HA GLU A 3 0.504 -3.615 -7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.518 -3.736 -5.922 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.834 -2.636 -4.742 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.148 -4.286 -4.117 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.702 -5.375 -5.373 1.00 0.00 H new ATOM 33 N THR A 4 -1.602 -3.532 -5.945 1.00 0.00 N ATOM 34 CA THR A 4 -2.934 -3.370 -5.394 1.00 0.00 C ATOM 35 C THR A 4 -3.101 -4.181 -4.124 1.00 0.00 C ATOM 36 O THR A 4 -2.612 -5.306 -4.033 1.00 0.00 O ATOM 37 CB THR A 4 -4.028 -3.809 -6.378 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.731 -5.119 -6.882 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.166 -2.826 -7.533 1.00 0.00 C ATOM 0 H THR A 4 -1.425 -4.449 -6.354 1.00 0.00 H new ATOM 0 HA THR A 4 -3.043 -2.306 -5.185 1.00 0.00 H new ATOM 0 HB THR A 4 -4.977 -3.830 -5.841 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.433 -5.395 -7.508 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.949 -3.168 -8.210 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.427 -1.842 -7.144 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.221 -2.764 -8.073 1.00 0.00 H new ATOM 47 N CYS A 5 -3.829 -3.635 -3.168 1.00 0.00 N ATOM 48 CA CYS A 5 -4.085 -4.352 -1.931 1.00 0.00 C ATOM 49 C CYS A 5 -5.568 -4.619 -1.806 1.00 0.00 C ATOM 50 O CYS A 5 -6.178 -4.404 -0.763 1.00 0.00 O ATOM 51 CB CYS A 5 -3.552 -3.616 -0.697 1.00 0.00 C ATOM 52 SG CYS A 5 -4.368 -2.036 -0.301 1.00 0.00 S ATOM 0 H CYS A 5 -4.250 -2.707 -3.221 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.544 -5.297 -1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.645 -4.277 0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.488 -3.427 -0.841 1.00 0.00 H new ATOM 57 N VAL A 6 -6.136 -5.102 -2.900 1.00 0.00 N ATOM 58 CA VAL A 6 -7.553 -5.426 -2.958 1.00 0.00 C ATOM 59 C VAL A 6 -7.901 -6.424 -1.856 1.00 0.00 C ATOM 60 O VAL A 6 -8.993 -6.390 -1.291 1.00 0.00 O ATOM 61 CB VAL A 6 -7.945 -6.011 -4.332 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.456 -6.084 -4.474 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.340 -5.188 -5.460 1.00 0.00 C ATOM 0 H VAL A 6 -5.631 -5.280 -3.768 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.114 -4.503 -2.812 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.547 -7.024 -4.396 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.710 -6.499 -5.449 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.865 -6.722 -3.690 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.879 -5.083 -4.384 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.629 -5.618 -6.419 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.704 -4.162 -5.398 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.254 -5.194 -5.372 1.00 0.00 H new ATOM 73 N GLY A 7 -6.943 -7.288 -1.537 1.00 0.00 N ATOM 74 CA GLY A 7 -7.138 -8.261 -0.484 1.00 0.00 C ATOM 75 C GLY A 7 -6.503 -7.818 0.823 1.00 0.00 C ATOM 76 O GLY A 7 -6.195 -8.646 1.678 1.00 0.00 O ATOM 0 H GLY A 7 -6.032 -7.330 -1.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.205 -8.423 -0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.711 -9.216 -0.789 1.00 0.00 H new ATOM 80 N GLY A 8 -6.302 -6.505 0.969 1.00 0.00 N ATOM 81 CA GLY A 8 -5.705 -5.960 2.176 1.00 0.00 C ATOM 82 C GLY A 8 -4.304 -6.477 2.416 1.00 0.00 C ATOM 83 O GLY A 8 -3.932 -6.783 3.548 1.00 0.00 O ATOM 0 H GLY A 8 -6.545 -5.808 0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.680 -4.873 2.106 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.332 -6.210 3.032 1.00 0.00 H new ATOM 87 N THR A 9 -3.528 -6.590 1.350 1.00 0.00 N ATOM 88 CA THR A 9 -2.169 -7.091 1.451 1.00 0.00 C ATOM 89 C THR A 9 -1.259 -6.456 0.407 1.00 0.00 C ATOM 90 O THR A 9 -1.681 -6.197 -0.720 1.00 0.00 O ATOM 91 CB THR A 9 -2.144 -8.623 1.285 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.363 -9.064 0.666 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.967 -9.316 2.629 1.00 0.00 C ATOM 0 H THR A 9 -3.818 -6.341 0.404 1.00 0.00 H new ATOM 0 HA THR A 9 -1.799 -6.824 2.441 1.00 0.00 H new ATOM 0 HB THR A 9 -1.297 -8.885 0.652 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.343 -10.038 0.561 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.953 -10.396 2.482 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.027 -8.999 3.081 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.794 -9.050 3.287 1.00 0.00 H new ATOM 101 N CYS A 10 -0.013 -6.218 0.792 1.00 0.00 N ATOM 102 CA CYS A 10 0.978 -5.628 -0.097 1.00 0.00 C ATOM 103 C CYS A 10 2.291 -6.378 0.044 1.00 0.00 C ATOM 104 O CYS A 10 2.746 -6.642 1.159 1.00 0.00 O ATOM 105 CB CYS A 10 1.203 -4.146 0.221 1.00 0.00 C ATOM 106 SG CYS A 10 -0.282 -3.097 0.074 1.00 0.00 S ATOM 0 H CYS A 10 0.339 -6.428 1.726 1.00 0.00 H new ATOM 0 HA CYS A 10 0.607 -5.704 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.591 -4.062 1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.972 -3.758 -0.447 1.00 0.00 H new ATOM 111 N ASN A 11 2.888 -6.719 -1.081 1.00 0.00 N ATOM 112 CA ASN A 11 4.151 -7.439 -1.099 1.00 0.00 C ATOM 113 C ASN A 11 5.311 -6.460 -1.064 1.00 0.00 C ATOM 114 O ASN A 11 6.372 -6.756 -0.511 1.00 0.00 O ATOM 115 CB ASN A 11 4.251 -8.315 -2.350 1.00 0.00 C ATOM 116 CG ASN A 11 3.153 -9.357 -2.424 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.202 -10.384 -1.749 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.137 -9.081 -3.226 1.00 0.00 N ATOM 0 H ASN A 11 2.515 -6.507 -2.006 1.00 0.00 H new ATOM 0 HA ASN A 11 4.195 -8.079 -0.218 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.206 -7.682 -3.236 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.220 -8.813 -2.363 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.355 -9.732 -3.301 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.136 -8.217 -3.769 1.00 0.00 H new ATOM 125 N THR A 12 5.108 -5.294 -1.671 1.00 0.00 N ATOM 126 CA THR A 12 6.141 -4.273 -1.718 1.00 0.00 C ATOM 127 C THR A 12 6.459 -3.749 -0.318 1.00 0.00 C ATOM 128 O THR A 12 5.595 -3.182 0.362 1.00 0.00 O ATOM 129 CB THR A 12 5.728 -3.086 -2.593 1.00 0.00 C ATOM 130 OG1 THR A 12 4.899 -3.526 -3.677 1.00 0.00 O ATOM 131 CG2 THR A 12 6.958 -2.393 -3.158 1.00 0.00 C ATOM 0 H THR A 12 4.237 -5.036 -2.136 1.00 0.00 H new ATOM 0 HA THR A 12 7.023 -4.747 -2.148 1.00 0.00 H new ATOM 0 HB THR A 12 5.169 -2.386 -1.972 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.959 -3.501 -3.401 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.649 -1.551 -3.778 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.580 -2.031 -2.339 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.528 -3.099 -3.762 1.00 0.00 H new ATOM 139 N PRO A 13 7.705 -3.927 0.133 1.00 0.00 N ATOM 140 CA PRO A 13 8.129 -3.475 1.452 1.00 0.00 C ATOM 141 C PRO A 13 8.091 -1.960 1.588 1.00 0.00 C ATOM 142 O PRO A 13 8.785 -1.236 0.872 1.00 0.00 O ATOM 143 CB PRO A 13 9.569 -3.975 1.575 1.00 0.00 C ATOM 144 CG PRO A 13 9.728 -4.999 0.503 1.00 0.00 C ATOM 145 CD PRO A 13 8.795 -4.587 -0.597 1.00 0.00 C ATOM 0 HA PRO A 13 7.467 -3.855 2.230 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.280 -3.159 1.447 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.752 -4.406 2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.758 -5.037 0.148 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.481 -5.994 0.873 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.276 -3.911 -1.304 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.439 -5.444 -1.168 1.00 0.00 H new ATOM 153 N GLY A 14 7.270 -1.495 2.510 1.00 0.00 N ATOM 154 CA GLY A 14 7.141 -0.074 2.744 1.00 0.00 C ATOM 155 C GLY A 14 5.861 0.472 2.166 1.00 0.00 C ATOM 156 O GLY A 14 5.605 1.674 2.218 1.00 0.00 O ATOM 0 H GLY A 14 6.685 -2.080 3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.169 0.122 3.816 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.991 0.446 2.302 1.00 0.00 H new ATOM 160 N CYS A 15 5.057 -0.411 1.602 1.00 0.00 N ATOM 161 CA CYS A 15 3.799 0.001 1.009 1.00 0.00 C ATOM 162 C CYS A 15 2.623 -0.256 1.943 1.00 0.00 C ATOM 163 O CYS A 15 2.369 -1.389 2.356 1.00 0.00 O ATOM 164 CB CYS A 15 3.596 -0.702 -0.327 1.00 0.00 C ATOM 165 SG CYS A 15 4.876 -0.271 -1.546 1.00 0.00 S ATOM 0 H CYS A 15 5.251 -1.411 1.542 1.00 0.00 H new ATOM 0 HA CYS A 15 3.844 1.077 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.598 -1.781 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.616 -0.440 -0.726 1.00 0.00 H new ATOM 170 N THR A 16 1.907 0.810 2.255 1.00 0.00 N ATOM 171 CA THR A 16 0.743 0.748 3.114 1.00 0.00 C ATOM 172 C THR A 16 -0.504 0.499 2.281 1.00 0.00 C ATOM 173 O THR A 16 -0.641 1.048 1.189 1.00 0.00 O ATOM 174 CB THR A 16 0.582 2.058 3.904 1.00 0.00 C ATOM 175 OG1 THR A 16 0.929 3.177 3.072 1.00 0.00 O ATOM 176 CG2 THR A 16 1.455 2.052 5.148 1.00 0.00 C ATOM 0 H THR A 16 2.120 1.748 1.916 1.00 0.00 H new ATOM 0 HA THR A 16 0.879 -0.072 3.819 1.00 0.00 H new ATOM 0 HB THR A 16 -0.459 2.145 4.214 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.263 3.274 2.360 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.323 2.989 5.689 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.168 1.219 5.790 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.500 1.944 4.858 1.00 0.00 H new ATOM 184 N CYS A 17 -1.409 -0.326 2.777 1.00 0.00 N ATOM 185 CA CYS A 17 -2.621 -0.609 2.034 1.00 0.00 C ATOM 186 C CYS A 17 -3.557 0.591 2.045 1.00 0.00 C ATOM 187 O CYS A 17 -3.806 1.207 3.081 1.00 0.00 O ATOM 188 CB CYS A 17 -3.346 -1.838 2.578 1.00 0.00 C ATOM 189 SG CYS A 17 -4.871 -2.258 1.660 1.00 0.00 S ATOM 0 H CYS A 17 -1.330 -0.804 3.675 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.324 -0.819 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.668 -2.691 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.598 -1.667 3.625 1.00 0.00 H new ATOM 194 N SER A 18 -4.069 0.896 0.877 1.00 0.00 N ATOM 195 CA SER A 18 -4.994 1.987 0.668 1.00 0.00 C ATOM 196 C SER A 18 -5.928 1.553 -0.443 1.00 0.00 C ATOM 197 O SER A 18 -5.838 2.036 -1.572 1.00 0.00 O ATOM 198 CB SER A 18 -4.241 3.268 0.300 1.00 0.00 C ATOM 199 OG SER A 18 -3.246 3.561 1.270 1.00 0.00 O ATOM 0 H SER A 18 -3.850 0.381 0.024 1.00 0.00 H new ATOM 0 HA SER A 18 -5.557 2.210 1.574 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.778 3.155 -0.680 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.942 4.100 0.228 1.00 0.00 H new ATOM 0 HG SER A 18 -3.225 4.527 1.436 1.00 0.00 H new ATOM 205 N TRP A 19 -6.757 0.560 -0.100 1.00 0.00 N ATOM 206 CA TRP A 19 -7.691 -0.083 -1.021 1.00 0.00 C ATOM 207 C TRP A 19 -8.160 0.834 -2.150 1.00 0.00 C ATOM 208 O TRP A 19 -8.597 1.962 -1.917 1.00 0.00 O ATOM 209 CB TRP A 19 -8.910 -0.631 -0.269 1.00 0.00 C ATOM 210 CG TRP A 19 -9.577 -1.737 -1.025 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.377 -3.075 -0.863 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.501 -1.596 -2.108 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.124 -3.777 -1.777 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.824 -2.890 -2.552 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.089 -0.499 -2.743 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.704 -3.113 -3.607 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.956 -0.722 -3.789 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.256 -2.017 -4.213 1.00 0.00 C ATOM 0 H TRP A 19 -6.795 0.176 0.844 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.136 -0.902 -1.479 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.600 -0.995 0.710 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.624 0.175 -0.098 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.726 -3.519 -0.124 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.153 -4.793 -1.865 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.867 0.507 -2.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.942 -4.114 -3.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.412 0.120 -4.290 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.939 -2.158 -5.038 1.00 0.00 H new ATOM 229 N PRO A 20 -8.064 0.347 -3.400 1.00 0.00 N ATOM 230 CA PRO A 20 -7.554 -0.985 -3.713 1.00 0.00 C ATOM 231 C PRO A 20 -6.091 -0.986 -4.141 1.00 0.00 C ATOM 232 O PRO A 20 -5.657 -1.877 -4.865 1.00 0.00 O ATOM 233 CB PRO A 20 -8.431 -1.363 -4.902 1.00 0.00 C ATOM 234 CG PRO A 20 -8.676 -0.070 -5.625 1.00 0.00 C ATOM 235 CD PRO A 20 -8.460 1.051 -4.626 1.00 0.00 C ATOM 0 HA PRO A 20 -7.590 -1.657 -2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.933 -2.088 -5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.367 -1.817 -4.575 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.996 0.032 -6.471 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.690 -0.039 -6.025 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.686 1.742 -4.960 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.367 1.636 -4.477 1.00 0.00 H new ATOM 243 N VAL A 21 -5.339 0.020 -3.731 1.00 0.00 N ATOM 244 CA VAL A 21 -3.944 0.126 -4.144 1.00 0.00 C ATOM 245 C VAL A 21 -2.976 0.370 -2.987 1.00 0.00 C ATOM 246 O VAL A 21 -3.302 1.028 -2.006 1.00 0.00 O ATOM 247 CB VAL A 21 -3.788 1.248 -5.188 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.141 0.735 -6.577 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.680 2.425 -4.826 1.00 0.00 C ATOM 0 H VAL A 21 -5.663 0.769 -3.119 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.681 -0.841 -4.574 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.749 1.577 -5.192 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.025 1.540 -7.302 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.477 -0.089 -6.840 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.173 0.385 -6.584 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.563 3.213 -5.570 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.720 2.100 -4.803 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.398 2.807 -3.845 1.00 0.00 H new ATOM 259 N CYS A 22 -1.774 -0.170 -3.130 1.00 0.00 N ATOM 260 CA CYS A 22 -0.730 -0.020 -2.126 1.00 0.00 C ATOM 261 C CYS A 22 -0.016 1.319 -2.301 1.00 0.00 C ATOM 262 O CYS A 22 0.491 1.630 -3.384 1.00 0.00 O ATOM 263 CB CYS A 22 0.267 -1.178 -2.235 1.00 0.00 C ATOM 264 SG CYS A 22 -0.477 -2.815 -1.929 1.00 0.00 S ATOM 0 H CYS A 22 -1.496 -0.722 -3.941 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.184 -0.040 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.712 -1.171 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.077 -1.017 -1.523 1.00 0.00 H new ATOM 269 N THR A 23 0.011 2.109 -1.240 1.00 0.00 N ATOM 270 CA THR A 23 0.648 3.414 -1.271 1.00 0.00 C ATOM 271 C THR A 23 2.020 3.383 -0.612 1.00 0.00 C ATOM 272 O THR A 23 2.261 2.627 0.323 1.00 0.00 O ATOM 273 CB THR A 23 -0.219 4.477 -0.570 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.592 4.021 0.739 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.468 4.782 -1.383 1.00 0.00 C ATOM 0 H THR A 23 -0.404 1.866 -0.341 1.00 0.00 H new ATOM 0 HA THR A 23 0.764 3.678 -2.322 1.00 0.00 H new ATOM 0 HB THR A 23 0.368 5.391 -0.482 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.549 3.811 0.752 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.063 5.535 -0.867 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.180 5.157 -2.365 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.057 3.872 -1.501 1.00 0.00 H new ATOM 283 N ARG A 24 2.903 4.237 -1.085 1.00 0.00 N ATOM 284 CA ARG A 24 4.234 4.355 -0.533 1.00 0.00 C ATOM 285 C ARG A 24 4.287 5.640 0.271 1.00 0.00 C ATOM 286 O ARG A 24 4.341 6.728 -0.300 1.00 0.00 O ATOM 287 CB ARG A 24 5.279 4.387 -1.651 1.00 0.00 C ATOM 288 CG ARG A 24 6.716 4.449 -1.154 1.00 0.00 C ATOM 289 CD ARG A 24 7.144 3.139 -0.507 1.00 0.00 C ATOM 290 NE ARG A 24 7.005 2.004 -1.422 1.00 0.00 N ATOM 291 CZ ARG A 24 7.709 1.842 -2.547 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.675 2.697 -2.870 1.00 0.00 N ATOM 293 NH2 ARG A 24 7.457 0.807 -3.337 1.00 0.00 N ATOM 0 H ARG A 24 2.717 4.869 -1.864 1.00 0.00 H new ATOM 0 HA ARG A 24 4.455 3.497 0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.158 3.500 -2.272 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.088 5.251 -2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.380 4.677 -1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.818 5.261 -0.434 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.181 3.217 -0.182 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.543 2.962 0.385 1.00 0.00 H new ATOM 0 HE ARG A 24 6.322 1.285 -1.184 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.885 3.485 -2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.206 2.565 -3.731 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.729 0.139 -3.085 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.991 0.679 -4.196 1.00 0.00 H new ATOM 307 N ASN A 25 4.233 5.510 1.589 1.00 0.00 N ATOM 308 CA ASN A 25 4.244 6.665 2.488 1.00 0.00 C ATOM 309 C ASN A 25 3.070 7.594 2.182 1.00 0.00 C ATOM 310 O ASN A 25 3.180 8.812 2.307 1.00 0.00 O ATOM 311 CB ASN A 25 5.560 7.449 2.382 1.00 0.00 C ATOM 312 CG ASN A 25 6.788 6.588 2.599 1.00 0.00 C ATOM 313 OD1 ASN A 25 6.907 5.890 3.601 1.00 0.00 O ATOM 314 ND2 ASN A 25 7.719 6.644 1.657 1.00 0.00 N ATOM 0 H ASN A 25 4.181 4.610 2.067 1.00 0.00 H new ATOM 0 HA ASN A 25 4.150 6.286 3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.620 7.914 1.398 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.555 8.255 3.116 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.573 6.094 1.750 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.582 7.237 0.839 1.00 0.00 H new ATOM 321 N GLY A 26 1.943 7.010 1.790 1.00 0.00 N ATOM 322 CA GLY A 26 0.767 7.806 1.489 1.00 0.00 C ATOM 323 C GLY A 26 0.515 8.006 0.001 1.00 0.00 C ATOM 324 O GLY A 26 -0.619 8.257 -0.401 1.00 0.00 O ATOM 0 H GLY A 26 1.822 6.004 1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.106 7.327 1.933 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.871 8.782 1.963 1.00 0.00 H new ATOM 328 N LEU A 27 1.551 7.904 -0.826 1.00 0.00 N ATOM 329 CA LEU A 27 1.376 8.094 -2.266 1.00 0.00 C ATOM 330 C LEU A 27 1.739 6.824 -3.025 1.00 0.00 C ATOM 331 O LEU A 27 2.786 6.232 -2.793 1.00 0.00 O ATOM 332 CB LEU A 27 2.195 9.289 -2.783 1.00 0.00 C ATOM 333 CG LEU A 27 3.707 9.216 -2.556 1.00 0.00 C ATOM 334 CD1 LEU A 27 4.440 10.045 -3.600 1.00 0.00 C ATOM 335 CD2 LEU A 27 4.069 9.710 -1.161 1.00 0.00 C ATOM 0 H LEU A 27 2.505 7.695 -0.533 1.00 0.00 H new ATOM 0 HA LEU A 27 0.323 8.315 -2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.013 9.393 -3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.820 10.195 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 27 4.012 8.174 -2.648 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.514 9.983 -3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.212 9.662 -4.595 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.120 11.085 -3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.148 9.649 -1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.746 10.745 -1.046 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.572 9.090 -0.415 1.00 0.00 H new ATOM 347 N PRO A 28 0.861 6.379 -3.934 1.00 0.00 N ATOM 348 CA PRO A 28 1.069 5.156 -4.720 1.00 0.00 C ATOM 349 C PRO A 28 2.337 5.180 -5.569 1.00 0.00 C ATOM 350 O PRO A 28 2.395 5.835 -6.608 1.00 0.00 O ATOM 351 CB PRO A 28 -0.167 5.087 -5.621 1.00 0.00 C ATOM 352 CG PRO A 28 -1.186 5.942 -4.950 1.00 0.00 C ATOM 353 CD PRO A 28 -0.417 7.028 -4.253 1.00 0.00 C ATOM 0 HA PRO A 28 1.196 4.294 -4.066 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.055 5.452 -6.624 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.521 4.061 -5.727 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.883 6.361 -5.675 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -1.775 5.363 -4.239 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.278 7.899 -4.894 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.930 7.372 -3.355 1.00 0.00 H new ATOM 361 N VAL A 29 3.334 4.427 -5.123 1.00 0.00 N ATOM 362 CA VAL A 29 4.608 4.309 -5.827 1.00 0.00 C ATOM 363 C VAL A 29 5.075 2.860 -5.712 1.00 0.00 C ATOM 364 O VAL A 29 6.266 2.558 -5.634 1.00 0.00 O ATOM 365 CB VAL A 29 5.703 5.255 -5.254 1.00 0.00 C ATOM 366 CG1 VAL A 29 6.887 5.362 -6.208 1.00 0.00 C ATOM 367 CG2 VAL A 29 5.147 6.641 -4.961 1.00 0.00 C ATOM 0 H VAL A 29 3.284 3.880 -4.263 1.00 0.00 H new ATOM 0 HA VAL A 29 4.454 4.601 -6.866 1.00 0.00 H new ATOM 0 HB VAL A 29 6.045 4.818 -4.316 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.637 6.029 -5.783 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.323 4.374 -6.359 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.548 5.759 -7.165 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.940 7.274 -4.562 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.760 7.080 -5.881 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.342 6.563 -4.230 1.00 0.00 H new TER 377 VAL A 29