USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, 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 Set 1.1: A 15 ASN : amide:sc= -0.147 K(o=1,f=-3.2!) USER MOD Set 1.2: A 16 THR OG1 : rot 110:sc= 1.2 USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.00616 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0475 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -170:sc= -0.327 USER MOD Single : A 22 SER OG : rot -170:sc= -0.0196 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.799 9.840 0.103 1.00 0.00 N ATOM 2 CA GLY A 1 5.191 9.456 0.209 1.00 0.00 C ATOM 3 C GLY A 1 5.753 8.990 -1.118 1.00 0.00 C ATOM 4 O GLY A 1 5.472 9.583 -2.159 1.00 0.00 O ATOM 0 H1 GLY A 1 3.644 10.729 0.620 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.551 9.973 -0.898 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.201 9.094 0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.774 10.302 0.573 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.292 8.659 0.946 1.00 0.00 H new ATOM 8 N LEU A 2 6.535 7.921 -1.084 1.00 0.00 N ATOM 9 CA LEU A 2 7.122 7.371 -2.296 1.00 0.00 C ATOM 10 C LEU A 2 6.122 6.452 -2.991 1.00 0.00 C ATOM 11 O LEU A 2 5.641 5.490 -2.391 1.00 0.00 O ATOM 12 CB LEU A 2 8.404 6.600 -1.960 1.00 0.00 C ATOM 13 CG LEU A 2 9.163 6.030 -3.163 1.00 0.00 C ATOM 14 CD1 LEU A 2 9.717 7.148 -4.030 1.00 0.00 C ATOM 15 CD2 LEU A 2 10.282 5.111 -2.698 1.00 0.00 C ATOM 0 H LEU A 2 6.777 7.418 -0.231 1.00 0.00 H new ATOM 0 HA LEU A 2 7.373 8.191 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.073 7.263 -1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.149 5.779 -1.291 1.00 0.00 H new ATOM 0 HG LEU A 2 8.464 5.448 -3.764 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.252 6.720 -4.878 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.897 7.767 -4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.400 7.760 -3.442 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.811 4.715 -3.565 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.977 5.672 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.861 4.287 -2.122 1.00 0.00 H new ATOM 27 N PRO A 3 5.788 6.734 -4.262 1.00 0.00 N ATOM 28 CA PRO A 3 4.835 5.933 -5.040 1.00 0.00 C ATOM 29 C PRO A 3 5.412 4.585 -5.478 1.00 0.00 C ATOM 30 O PRO A 3 5.306 4.201 -6.642 1.00 0.00 O ATOM 31 CB PRO A 3 4.529 6.807 -6.269 1.00 0.00 C ATOM 32 CG PRO A 3 5.174 8.129 -6.004 1.00 0.00 C ATOM 33 CD PRO A 3 6.298 7.862 -5.048 1.00 0.00 C ATOM 0 HA PRO A 3 3.953 5.685 -4.449 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.925 6.355 -7.178 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.454 6.919 -6.411 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.546 8.573 -6.928 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.459 8.832 -5.577 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.221 7.609 -5.569 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.512 8.728 -4.422 1.00 0.00 H new ATOM 41 N VAL A 4 6.016 3.875 -4.538 1.00 0.00 N ATOM 42 CA VAL A 4 6.598 2.570 -4.816 1.00 0.00 C ATOM 43 C VAL A 4 5.502 1.515 -4.862 1.00 0.00 C ATOM 44 O VAL A 4 5.480 0.645 -5.731 1.00 0.00 O ATOM 45 CB VAL A 4 7.672 2.198 -3.764 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.096 2.161 -2.355 1.00 0.00 C ATOM 47 CG2 VAL A 4 8.338 0.874 -4.113 1.00 0.00 C ATOM 0 H VAL A 4 6.117 4.182 -3.571 1.00 0.00 H new ATOM 0 HA VAL A 4 7.091 2.613 -5.787 1.00 0.00 H new ATOM 0 HB VAL A 4 8.431 2.980 -3.784 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.882 1.896 -1.648 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.694 3.142 -2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.299 1.419 -2.307 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.088 0.634 -3.360 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.587 0.085 -4.141 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.817 0.954 -5.089 1.00 0.00 H new ATOM 57 N CYS A 5 4.593 1.631 -3.920 1.00 0.00 N ATOM 58 CA CYS A 5 3.461 0.728 -3.815 1.00 0.00 C ATOM 59 C CYS A 5 2.208 1.408 -4.344 1.00 0.00 C ATOM 60 O CYS A 5 2.221 2.607 -4.637 1.00 0.00 O ATOM 61 CB CYS A 5 3.254 0.300 -2.363 1.00 0.00 C ATOM 62 SG CYS A 5 4.708 -0.493 -1.605 1.00 0.00 S ATOM 0 H CYS A 5 4.615 2.355 -3.202 1.00 0.00 H new ATOM 0 HA CYS A 5 3.664 -0.161 -4.412 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.982 1.175 -1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.412 -0.390 -2.316 1.00 0.00 H new ATOM 67 N GLY A 6 1.129 0.653 -4.462 1.00 0.00 N ATOM 68 CA GLY A 6 -0.112 1.215 -4.952 1.00 0.00 C ATOM 69 C GLY A 6 -1.221 0.191 -5.028 1.00 0.00 C ATOM 70 O GLY A 6 -2.135 0.313 -5.844 1.00 0.00 O ATOM 0 H GLY A 6 1.089 -0.339 -4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.420 2.032 -4.299 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.052 1.642 -5.941 1.00 0.00 H new ATOM 74 N GLU A 7 -1.153 -0.810 -4.166 1.00 0.00 N ATOM 75 CA GLU A 7 -2.168 -1.847 -4.125 1.00 0.00 C ATOM 76 C GLU A 7 -3.277 -1.443 -3.170 1.00 0.00 C ATOM 77 O GLU A 7 -3.025 -0.838 -2.123 1.00 0.00 O ATOM 78 CB GLU A 7 -1.580 -3.202 -3.710 1.00 0.00 C ATOM 79 CG GLU A 7 -0.759 -3.163 -2.429 1.00 0.00 C ATOM 80 CD GLU A 7 0.637 -2.623 -2.648 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.511 -3.385 -3.103 1.00 0.00 O ATOM 82 OE2 GLU A 7 0.848 -1.420 -2.403 1.00 0.00 O ATOM 0 H GLU A 7 -0.403 -0.926 -3.484 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.574 -1.959 -5.130 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.395 -3.915 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.952 -3.575 -4.519 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.272 -2.545 -1.692 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.694 -4.168 -2.013 1.00 0.00 H new ATOM 89 N THR A 8 -4.503 -1.769 -3.528 1.00 0.00 N ATOM 90 CA THR A 8 -5.631 -1.435 -2.697 1.00 0.00 C ATOM 91 C THR A 8 -5.744 -2.399 -1.523 1.00 0.00 C ATOM 92 O THR A 8 -5.833 -3.614 -1.697 1.00 0.00 O ATOM 93 CB THR A 8 -6.935 -1.438 -3.504 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.934 -2.525 -4.439 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.120 -0.122 -4.246 1.00 0.00 C ATOM 0 H THR A 8 -4.738 -2.264 -4.388 1.00 0.00 H new ATOM 0 HA THR A 8 -5.467 -0.429 -2.311 1.00 0.00 H new ATOM 0 HB THR A 8 -7.764 -1.561 -2.807 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.771 -2.519 -4.948 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.052 -0.150 -4.810 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.155 0.698 -3.529 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.286 0.030 -4.931 1.00 0.00 H new ATOM 103 N CYS A 9 -5.749 -1.844 -0.327 1.00 0.00 N ATOM 104 CA CYS A 9 -5.856 -2.634 0.890 1.00 0.00 C ATOM 105 C CYS A 9 -7.315 -2.799 1.277 1.00 0.00 C ATOM 106 O CYS A 9 -7.676 -2.722 2.448 1.00 0.00 O ATOM 107 CB CYS A 9 -5.097 -1.957 2.023 1.00 0.00 C ATOM 108 SG CYS A 9 -4.906 -2.979 3.519 1.00 0.00 S ATOM 0 H CYS A 9 -5.680 -0.839 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.421 -3.617 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.108 -1.674 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.615 -1.036 2.291 1.00 0.00 H new ATOM 113 N VAL A 10 -8.155 -3.009 0.283 1.00 0.00 N ATOM 114 CA VAL A 10 -9.580 -3.167 0.519 1.00 0.00 C ATOM 115 C VAL A 10 -9.848 -4.386 1.391 1.00 0.00 C ATOM 116 O VAL A 10 -10.689 -4.351 2.288 1.00 0.00 O ATOM 117 CB VAL A 10 -10.367 -3.282 -0.804 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.865 -3.370 -0.539 1.00 0.00 C ATOM 119 CG2 VAL A 10 -10.053 -2.108 -1.717 1.00 0.00 C ATOM 0 H VAL A 10 -7.878 -3.075 -0.696 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.924 -2.273 1.040 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.057 -4.199 -1.304 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.398 -3.450 -1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -12.076 -4.248 0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.195 -2.475 -0.012 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.617 -2.207 -2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.330 -1.177 -1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.986 -2.096 -1.941 1.00 0.00 H new ATOM 129 N GLY A 11 -9.113 -5.455 1.128 1.00 0.00 N ATOM 130 CA GLY A 11 -9.269 -6.675 1.897 1.00 0.00 C ATOM 131 C GLY A 11 -8.320 -6.753 3.079 1.00 0.00 C ATOM 132 O GLY A 11 -8.034 -7.843 3.571 1.00 0.00 O ATOM 0 H GLY A 11 -8.408 -5.501 0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.296 -6.743 2.257 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.102 -7.533 1.246 1.00 0.00 H new ATOM 136 N GLY A 12 -7.845 -5.596 3.538 1.00 0.00 N ATOM 137 CA GLY A 12 -6.939 -5.549 4.677 1.00 0.00 C ATOM 138 C GLY A 12 -5.667 -6.353 4.464 1.00 0.00 C ATOM 139 O GLY A 12 -5.264 -7.129 5.331 1.00 0.00 O ATOM 0 H GLY A 12 -8.073 -4.685 3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.675 -4.511 4.881 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.456 -5.926 5.560 1.00 0.00 H new ATOM 143 N THR A 13 -5.031 -6.174 3.316 1.00 0.00 N ATOM 144 CA THR A 13 -3.809 -6.891 3.011 1.00 0.00 C ATOM 145 C THR A 13 -2.919 -6.084 2.073 1.00 0.00 C ATOM 146 O THR A 13 -3.399 -5.224 1.331 1.00 0.00 O ATOM 147 CB THR A 13 -4.113 -8.270 2.392 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.909 -9.033 2.244 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.805 -8.133 1.041 1.00 0.00 C ATOM 0 H THR A 13 -5.343 -5.538 2.582 1.00 0.00 H new ATOM 0 HA THR A 13 -3.277 -7.042 3.950 1.00 0.00 H new ATOM 0 HB THR A 13 -4.787 -8.792 3.071 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.121 -9.906 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.005 -9.124 0.632 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.745 -7.596 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.161 -7.581 0.356 1.00 0.00 H new ATOM 157 N CYS A 14 -1.628 -6.375 2.116 1.00 0.00 N ATOM 158 CA CYS A 14 -0.644 -5.702 1.279 1.00 0.00 C ATOM 159 C CYS A 14 0.379 -6.713 0.777 1.00 0.00 C ATOM 160 O CYS A 14 0.950 -7.467 1.566 1.00 0.00 O ATOM 161 CB CYS A 14 0.073 -4.597 2.063 1.00 0.00 C ATOM 162 SG CYS A 14 -1.024 -3.289 2.705 1.00 0.00 S ATOM 0 H CYS A 14 -1.232 -7.085 2.732 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.162 -5.250 0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.605 -5.050 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.823 -4.140 1.418 1.00 0.00 H new ATOM 167 N ASN A 15 0.593 -6.742 -0.531 1.00 0.00 N ATOM 168 CA ASN A 15 1.538 -7.681 -1.129 1.00 0.00 C ATOM 169 C ASN A 15 2.980 -7.192 -1.028 1.00 0.00 C ATOM 170 O ASN A 15 3.882 -7.987 -0.777 1.00 0.00 O ATOM 171 CB ASN A 15 1.188 -7.961 -2.596 1.00 0.00 C ATOM 172 CG ASN A 15 0.854 -6.703 -3.368 1.00 0.00 C ATOM 173 OD1 ASN A 15 -0.228 -6.144 -3.213 1.00 0.00 O ATOM 174 ND2 ASN A 15 1.781 -6.237 -4.189 1.00 0.00 N ATOM 0 H ASN A 15 0.127 -6.128 -1.199 1.00 0.00 H new ATOM 0 HA ASN A 15 1.455 -8.607 -0.559 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.027 -8.464 -3.076 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.340 -8.644 -2.639 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.609 -5.384 -4.721 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.668 -6.731 -4.290 1.00 0.00 H new ATOM 181 N THR A 16 3.205 -5.901 -1.255 1.00 0.00 N ATOM 182 CA THR A 16 4.555 -5.346 -1.213 1.00 0.00 C ATOM 183 C THR A 16 5.069 -5.178 0.223 1.00 0.00 C ATOM 184 O THR A 16 4.615 -4.298 0.979 1.00 0.00 O ATOM 185 CB THR A 16 4.621 -4.000 -1.954 1.00 0.00 C ATOM 186 OG1 THR A 16 3.990 -4.126 -3.236 1.00 0.00 O ATOM 187 CG2 THR A 16 6.065 -3.557 -2.143 1.00 0.00 C ATOM 0 H THR A 16 2.474 -5.222 -1.469 1.00 0.00 H new ATOM 0 HA THR A 16 5.203 -6.063 -1.717 1.00 0.00 H new ATOM 0 HB THR A 16 4.102 -3.251 -1.356 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.152 -3.617 -3.240 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.087 -2.603 -2.669 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.542 -3.445 -1.169 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.602 -4.305 -2.726 1.00 0.00 H new ATOM 195 N PRO A 17 6.048 -6.014 0.613 1.00 0.00 N ATOM 196 CA PRO A 17 6.639 -5.963 1.944 1.00 0.00 C ATOM 197 C PRO A 17 7.315 -4.633 2.197 1.00 0.00 C ATOM 198 O PRO A 17 8.074 -4.132 1.368 1.00 0.00 O ATOM 199 CB PRO A 17 7.656 -7.108 1.951 1.00 0.00 C ATOM 200 CG PRO A 17 7.933 -7.388 0.514 1.00 0.00 C ATOM 201 CD PRO A 17 6.665 -7.059 -0.222 1.00 0.00 C ATOM 0 HA PRO A 17 5.891 -6.065 2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.566 -6.824 2.480 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.256 -7.988 2.454 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.763 -6.782 0.151 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.211 -8.432 0.366 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.868 -6.700 -1.231 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.018 -7.931 -0.318 1.00 0.00 H new ATOM 209 N GLY A 18 7.004 -4.053 3.335 1.00 0.00 N ATOM 210 CA GLY A 18 7.552 -2.770 3.674 1.00 0.00 C ATOM 211 C GLY A 18 6.479 -1.715 3.646 1.00 0.00 C ATOM 212 O GLY A 18 6.544 -0.735 4.387 1.00 0.00 O ATOM 0 H GLY A 18 6.377 -4.451 4.034 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.004 -2.811 4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.345 -2.510 2.973 1.00 0.00 H new ATOM 216 N CYS A 19 5.469 -1.918 2.802 1.00 0.00 N ATOM 217 CA CYS A 19 4.378 -0.960 2.719 1.00 0.00 C ATOM 218 C CYS A 19 3.279 -1.316 3.709 1.00 0.00 C ATOM 219 O CYS A 19 2.879 -2.474 3.827 1.00 0.00 O ATOM 220 CB CYS A 19 3.839 -0.856 1.291 1.00 0.00 C ATOM 221 SG CYS A 19 4.789 0.307 0.256 1.00 0.00 S ATOM 0 H CYS A 19 5.386 -2.722 2.179 1.00 0.00 H new ATOM 0 HA CYS A 19 4.765 0.023 2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.856 -1.843 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.797 -0.538 1.324 1.00 0.00 H new ATOM 226 N THR A 20 2.813 -0.314 4.437 1.00 0.00 N ATOM 227 CA THR A 20 1.779 -0.508 5.438 1.00 0.00 C ATOM 228 C THR A 20 0.402 -0.206 4.864 1.00 0.00 C ATOM 229 O THR A 20 0.257 0.638 3.978 1.00 0.00 O ATOM 230 CB THR A 20 2.036 0.387 6.662 1.00 0.00 C ATOM 231 OG1 THR A 20 3.428 0.343 7.002 1.00 0.00 O ATOM 232 CG2 THR A 20 1.211 -0.062 7.861 1.00 0.00 C ATOM 0 H THR A 20 3.138 0.649 4.351 1.00 0.00 H new ATOM 0 HA THR A 20 1.808 -1.553 5.747 1.00 0.00 H new ATOM 0 HB THR A 20 1.742 1.405 6.406 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.567 0.781 7.867 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.416 0.591 8.709 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.151 -0.012 7.612 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.475 -1.087 8.121 1.00 0.00 H new ATOM 240 N CYS A 21 -0.601 -0.899 5.367 1.00 0.00 N ATOM 241 CA CYS A 21 -1.963 -0.707 4.909 1.00 0.00 C ATOM 242 C CYS A 21 -2.502 0.645 5.360 1.00 0.00 C ATOM 243 O CYS A 21 -2.480 0.975 6.546 1.00 0.00 O ATOM 244 CB CYS A 21 -2.861 -1.827 5.437 1.00 0.00 C ATOM 245 SG CYS A 21 -4.623 -1.634 5.010 1.00 0.00 S ATOM 0 H CYS A 21 -0.497 -1.604 6.097 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.961 -0.733 3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.505 -2.779 5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.764 -1.874 6.522 1.00 0.00 H new ATOM 250 N SER A 22 -2.995 1.412 4.408 1.00 0.00 N ATOM 251 CA SER A 22 -3.568 2.714 4.671 1.00 0.00 C ATOM 252 C SER A 22 -4.872 2.797 3.898 1.00 0.00 C ATOM 253 O SER A 22 -4.976 3.512 2.903 1.00 0.00 O ATOM 254 CB SER A 22 -2.596 3.822 4.258 1.00 0.00 C ATOM 255 OG SER A 22 -1.346 3.655 4.909 1.00 0.00 O ATOM 0 H SER A 22 -3.009 1.146 3.423 1.00 0.00 H new ATOM 0 HA SER A 22 -3.759 2.849 5.736 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.455 3.806 3.177 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.017 4.795 4.510 1.00 0.00 H new ATOM 0 HG SER A 22 -0.792 4.450 4.762 1.00 0.00 H new ATOM 261 N TRP A 23 -5.825 1.979 4.352 1.00 0.00 N ATOM 262 CA TRP A 23 -7.146 1.827 3.739 1.00 0.00 C ATOM 263 C TRP A 23 -7.615 3.087 3.011 1.00 0.00 C ATOM 264 O TRP A 23 -7.600 4.185 3.566 1.00 0.00 O ATOM 265 CB TRP A 23 -8.173 1.445 4.805 1.00 0.00 C ATOM 266 CG TRP A 23 -9.316 0.635 4.270 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.308 -0.700 3.988 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.625 1.108 3.932 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.532 -1.090 3.508 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.359 0.000 3.462 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.250 2.355 3.986 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.685 0.108 3.051 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.565 2.460 3.575 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.271 1.342 3.113 1.00 0.00 C ATOM 0 H TRP A 23 -5.696 1.391 5.175 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.057 1.037 2.993 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.675 0.880 5.593 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.565 2.353 5.263 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.460 -1.355 4.123 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.785 -2.038 3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.715 3.223 4.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.232 -0.753 2.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.057 3.421 3.611 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.298 1.457 2.800 1.00 0.00 H new ATOM 285 N PRO A 24 -8.025 2.932 1.744 1.00 0.00 N ATOM 286 CA PRO A 24 -8.059 1.646 1.059 1.00 0.00 C ATOM 287 C PRO A 24 -6.828 1.368 0.182 1.00 0.00 C ATOM 288 O PRO A 24 -6.950 0.705 -0.846 1.00 0.00 O ATOM 289 CB PRO A 24 -9.299 1.808 0.185 1.00 0.00 C ATOM 290 CG PRO A 24 -9.340 3.267 -0.166 1.00 0.00 C ATOM 291 CD PRO A 24 -8.516 4.004 0.870 1.00 0.00 C ATOM 0 HA PRO A 24 -8.071 0.809 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.235 1.189 -0.710 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.200 1.505 0.718 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.938 3.433 -1.165 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.367 3.632 -0.171 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.695 4.556 0.412 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.118 4.727 1.421 1.00 0.00 H new ATOM 299 N VAL A 25 -5.650 1.861 0.569 1.00 0.00 N ATOM 300 CA VAL A 25 -4.438 1.636 -0.234 1.00 0.00 C ATOM 301 C VAL A 25 -3.184 1.437 0.624 1.00 0.00 C ATOM 302 O VAL A 25 -3.001 2.087 1.645 1.00 0.00 O ATOM 303 CB VAL A 25 -4.170 2.803 -1.218 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.159 2.788 -2.374 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.215 4.144 -0.497 1.00 0.00 C ATOM 0 H VAL A 25 -5.506 2.409 1.417 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.636 0.720 -0.790 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.169 2.665 -1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.945 3.619 -3.047 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.069 1.848 -2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.173 2.887 -1.987 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.024 4.947 -1.209 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.199 4.283 -0.049 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.455 4.163 0.284 1.00 0.00 H new ATOM 315 N CYS A 26 -2.319 0.534 0.193 1.00 0.00 N ATOM 316 CA CYS A 26 -1.073 0.267 0.902 1.00 0.00 C ATOM 317 C CYS A 26 -0.011 1.293 0.509 1.00 0.00 C ATOM 318 O CYS A 26 0.180 1.569 -0.675 1.00 0.00 O ATOM 319 CB CYS A 26 -0.583 -1.146 0.598 1.00 0.00 C ATOM 320 SG CYS A 26 -1.791 -2.441 1.028 1.00 0.00 S ATOM 0 H CYS A 26 -2.455 -0.029 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.257 0.348 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.345 -1.219 -0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.342 -1.327 1.145 1.00 0.00 H new ATOM 325 N THR A 27 0.675 1.865 1.492 1.00 0.00 N ATOM 326 CA THR A 27 1.703 2.855 1.208 1.00 0.00 C ATOM 327 C THR A 27 2.777 2.879 2.298 1.00 0.00 C ATOM 328 O THR A 27 2.582 2.344 3.398 1.00 0.00 O ATOM 329 CB THR A 27 1.097 4.267 1.033 1.00 0.00 C ATOM 330 OG1 THR A 27 2.101 5.189 0.586 1.00 0.00 O ATOM 331 CG2 THR A 27 0.486 4.773 2.332 1.00 0.00 C ATOM 0 H THR A 27 0.539 1.662 2.482 1.00 0.00 H new ATOM 0 HA THR A 27 2.172 2.561 0.269 1.00 0.00 H new ATOM 0 HB THR A 27 0.308 4.196 0.284 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.704 6.078 0.478 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.069 5.768 2.175 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.305 4.094 2.651 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.256 4.820 3.102 1.00 0.00 H new ATOM 339 N ARG A 28 3.903 3.511 1.976 1.00 0.00 N ATOM 340 CA ARG A 28 5.031 3.647 2.891 1.00 0.00 C ATOM 341 C ARG A 28 6.178 4.363 2.192 1.00 0.00 C ATOM 342 O ARG A 28 5.962 5.194 1.311 1.00 0.00 O ATOM 343 CB ARG A 28 5.495 2.279 3.407 1.00 0.00 C ATOM 344 CG ARG A 28 6.007 2.310 4.844 1.00 0.00 C ATOM 345 CD ARG A 28 4.948 2.841 5.797 1.00 0.00 C ATOM 346 NE ARG A 28 5.401 2.830 7.190 1.00 0.00 N ATOM 347 CZ ARG A 28 4.649 3.229 8.219 1.00 0.00 C ATOM 348 NH1 ARG A 28 3.417 3.682 8.008 1.00 0.00 N ATOM 349 NH2 ARG A 28 5.131 3.173 9.456 1.00 0.00 N ATOM 0 H ARG A 28 4.058 3.946 1.066 1.00 0.00 H new ATOM 0 HA ARG A 28 4.707 4.236 3.749 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.666 1.575 3.341 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.285 1.904 2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.303 1.306 5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.898 2.936 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.682 3.859 5.511 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.045 2.238 5.706 1.00 0.00 H new ATOM 0 HE ARG A 28 6.346 2.498 7.385 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.045 3.725 7.059 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.844 3.986 8.795 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.076 2.825 9.620 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.556 3.478 10.242 1.00 0.00 H new ATOM 363 N ASN A 29 7.390 4.028 2.586 1.00 0.00 N ATOM 364 CA ASN A 29 8.585 4.627 2.002 1.00 0.00 C ATOM 365 C ASN A 29 8.809 4.110 0.590 1.00 0.00 C ATOM 366 O ASN A 29 8.845 2.901 0.367 1.00 0.00 O ATOM 367 CB ASN A 29 9.822 4.332 2.859 1.00 0.00 C ATOM 368 CG ASN A 29 9.716 4.901 4.259 1.00 0.00 C ATOM 369 OD1 ASN A 29 9.435 6.082 4.443 1.00 0.00 O ATOM 370 ND2 ASN A 29 9.955 4.065 5.260 1.00 0.00 N ATOM 0 H ASN A 29 7.580 3.339 3.314 1.00 0.00 H new ATOM 0 HA ASN A 29 8.431 5.705 1.967 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.967 3.253 2.920 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.704 4.745 2.370 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.908 4.396 6.224 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.185 3.090 5.067 1.00 0.00 H new TER 377 ASN A 29