USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 214 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 Single : A 6 SER OG : rot 180:sc= -0.427 USER MOD Single : A 15 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.063) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0.002) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 4 3.531 8.746 4.776 1.00 0.00 N ATOM 24 CA GLU A 4 2.090 8.752 5.025 1.00 0.00 C ATOM 25 C GLU A 4 1.488 7.382 4.677 1.00 0.00 C ATOM 26 O GLU A 4 0.963 7.170 3.576 1.00 0.00 O ATOM 27 CB GLU A 4 1.412 9.880 4.222 1.00 0.00 C ATOM 28 CG GLU A 4 0.138 10.414 4.860 1.00 0.00 C ATOM 29 CD GLU A 4 -0.505 11.518 4.043 1.00 0.00 C ATOM 30 OE1 GLU A 4 -0.169 12.699 4.273 1.00 0.00 O ATOM 31 OE2 GLU A 4 -1.343 11.202 3.173 1.00 0.00 O ATOM 0 HA GLU A 4 1.913 8.941 6.084 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.118 10.702 4.102 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.179 9.511 3.223 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.573 9.597 4.982 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.366 10.791 5.857 1.00 0.00 H new ATOM 38 N CYS A 5 1.599 6.451 5.630 1.00 0.00 N ATOM 39 CA CYS A 5 1.079 5.093 5.465 1.00 0.00 C ATOM 40 C CYS A 5 0.319 4.637 6.706 1.00 0.00 C ATOM 41 O CYS A 5 0.305 5.325 7.732 1.00 0.00 O ATOM 42 CB CYS A 5 2.215 4.111 5.167 1.00 0.00 C ATOM 43 SG CYS A 5 3.446 3.951 6.506 1.00 0.00 S ATOM 0 H CYS A 5 2.049 6.617 6.530 1.00 0.00 H new ATOM 0 HA CYS A 5 0.389 5.107 4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.786 3.129 4.965 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.725 4.429 4.258 1.00 0.00 H new ATOM 48 N SER A 6 -0.314 3.462 6.589 1.00 0.00 N ATOM 49 CA SER A 6 -1.093 2.869 7.677 1.00 0.00 C ATOM 50 C SER A 6 -1.194 1.352 7.485 1.00 0.00 C ATOM 51 O SER A 6 -1.126 0.889 6.342 1.00 0.00 O ATOM 52 CB SER A 6 -2.500 3.478 7.706 1.00 0.00 C ATOM 53 OG SER A 6 -3.184 3.157 8.905 1.00 0.00 O ATOM 0 H SER A 6 -0.299 2.899 5.738 1.00 0.00 H new ATOM 0 HA SER A 6 -0.591 3.078 8.622 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.430 4.561 7.605 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.072 3.115 6.852 1.00 0.00 H new ATOM 0 HG SER A 6 -4.076 3.562 8.891 1.00 0.00 H new ATOM 59 N PRO A 7 -1.349 0.533 8.584 1.00 0.00 N ATOM 60 CA PRO A 7 -1.484 -0.933 8.452 1.00 0.00 C ATOM 61 C PRO A 7 -2.630 -1.304 7.508 1.00 0.00 C ATOM 62 O PRO A 7 -3.810 -1.153 7.844 1.00 0.00 O ATOM 63 CB PRO A 7 -1.774 -1.409 9.879 1.00 0.00 C ATOM 64 CG PRO A 7 -1.215 -0.348 10.759 1.00 0.00 C ATOM 65 CD PRO A 7 -1.382 0.947 10.010 1.00 0.00 C ATOM 0 HA PRO A 7 -0.593 -1.395 8.027 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.844 -1.535 10.043 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.305 -2.373 10.076 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.740 -0.317 11.713 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.165 -0.538 10.979 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.322 1.438 10.263 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.582 1.650 10.242 1.00 0.00 H new ATOM 73 N LEU A 8 -2.252 -1.780 6.307 1.00 0.00 N ATOM 74 CA LEU A 8 -3.192 -2.142 5.235 1.00 0.00 C ATOM 75 C LEU A 8 -4.140 -0.968 4.932 1.00 0.00 C ATOM 76 O LEU A 8 -5.371 -1.097 4.990 1.00 0.00 O ATOM 77 CB LEU A 8 -3.974 -3.434 5.589 1.00 0.00 C ATOM 78 CG LEU A 8 -3.157 -4.709 5.934 1.00 0.00 C ATOM 79 CD1 LEU A 8 -1.959 -4.902 5.010 1.00 0.00 C ATOM 80 CD2 LEU A 8 -2.710 -4.693 7.391 1.00 0.00 C ATOM 0 H LEU A 8 -1.275 -1.925 6.053 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.620 -2.351 4.331 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.620 -3.211 6.438 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.625 -3.672 4.747 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.823 -5.558 5.780 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.422 -5.807 5.294 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.305 -4.993 3.980 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.293 -4.044 5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.140 -5.597 7.607 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.085 -3.818 7.570 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.585 -4.653 8.040 1.00 0.00 H new ATOM 92 N GLY A 9 -3.532 0.180 4.606 1.00 0.00 N ATOM 93 CA GLY A 9 -4.292 1.389 4.330 1.00 0.00 C ATOM 94 C GLY A 9 -3.901 2.075 3.035 1.00 0.00 C ATOM 95 O GLY A 9 -4.672 2.046 2.071 1.00 0.00 O ATOM 0 H GLY A 9 -2.521 0.289 4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.352 1.140 4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.158 2.088 5.156 1.00 0.00 H new ATOM 99 N GLU A 10 -2.705 2.695 3.000 1.00 0.00 N ATOM 100 CA GLU A 10 -2.254 3.409 1.796 1.00 0.00 C ATOM 101 C GLU A 10 -1.572 2.461 0.790 1.00 0.00 C ATOM 102 O GLU A 10 -1.019 1.438 1.201 1.00 0.00 O ATOM 103 CB GLU A 10 -1.300 4.551 2.168 1.00 0.00 C ATOM 104 CG GLU A 10 -1.965 5.719 2.891 1.00 0.00 C ATOM 105 CD GLU A 10 -2.713 6.650 1.952 1.00 0.00 C ATOM 106 OE1 GLU A 10 -2.092 7.612 1.453 1.00 0.00 O ATOM 107 OE2 GLU A 10 -3.917 6.416 1.719 1.00 0.00 O ATOM 0 H GLU A 10 -2.046 2.715 3.778 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.141 3.826 1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.506 4.153 2.800 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.828 4.924 1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.658 5.330 3.637 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.205 6.287 3.428 1.00 0.00 H new ATOM 114 N PRO A 11 -1.593 2.782 -0.548 1.00 0.00 N ATOM 115 CA PRO A 11 -0.968 1.935 -1.586 1.00 0.00 C ATOM 116 C PRO A 11 0.557 2.070 -1.622 1.00 0.00 C ATOM 117 O PRO A 11 1.118 2.995 -1.026 1.00 0.00 O ATOM 118 CB PRO A 11 -1.577 2.451 -2.906 1.00 0.00 C ATOM 119 CG PRO A 11 -2.614 3.457 -2.521 1.00 0.00 C ATOM 120 CD PRO A 11 -2.220 3.970 -1.169 1.00 0.00 C ATOM 0 HA PRO A 11 -1.157 0.878 -1.398 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.812 2.903 -3.537 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.020 1.634 -3.476 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.657 4.268 -3.247 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.604 3.003 -2.491 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.525 4.806 -1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.082 4.319 -0.600 1.00 0.00 H new ATOM 128 N CYS A 12 1.214 1.142 -2.328 1.00 0.00 N ATOM 129 CA CYS A 12 2.674 1.145 -2.449 1.00 0.00 C ATOM 130 C CYS A 12 3.133 1.537 -3.861 1.00 0.00 C ATOM 131 O CYS A 12 4.309 1.852 -4.065 1.00 0.00 O ATOM 132 CB CYS A 12 3.241 -0.229 -2.078 1.00 0.00 C ATOM 133 SG CYS A 12 2.807 -1.563 -3.244 1.00 0.00 S ATOM 0 H CYS A 12 0.755 0.378 -2.825 1.00 0.00 H new ATOM 0 HA CYS A 12 3.056 1.895 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.327 -0.156 -2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.883 -0.500 -1.085 1.00 0.00 H new ATOM 138 N ALA A 13 2.205 1.508 -4.829 1.00 0.00 N ATOM 139 CA ALA A 13 2.522 1.854 -6.215 1.00 0.00 C ATOM 140 C ALA A 13 2.090 3.280 -6.553 1.00 0.00 C ATOM 141 O ALA A 13 0.892 3.588 -6.601 1.00 0.00 O ATOM 142 CB ALA A 13 1.877 0.859 -7.173 1.00 0.00 C ATOM 0 H ALA A 13 1.231 1.248 -4.674 1.00 0.00 H new ATOM 0 HA ALA A 13 3.605 1.802 -6.329 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.123 1.131 -8.200 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.251 -0.143 -6.963 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.795 0.877 -7.042 1.00 0.00 H new ATOM 148 N GLY A 14 3.086 4.149 -6.769 1.00 0.00 N ATOM 149 CA GLY A 14 2.829 5.541 -7.122 1.00 0.00 C ATOM 150 C GLY A 14 2.630 6.448 -5.921 1.00 0.00 C ATOM 151 O GLY A 14 1.498 6.821 -5.601 1.00 0.00 O ATOM 0 H GLY A 14 4.075 3.908 -6.704 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.663 5.916 -7.715 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.942 5.589 -7.753 1.00 0.00 H new ATOM 155 N ASN A 15 3.740 6.798 -5.260 1.00 0.00 N ATOM 156 CA ASN A 15 3.718 7.680 -4.085 1.00 0.00 C ATOM 157 C ASN A 15 4.983 8.563 -3.995 1.00 0.00 C ATOM 158 O ASN A 15 4.856 9.763 -3.732 1.00 0.00 O ATOM 159 CB ASN A 15 3.535 6.885 -2.782 1.00 0.00 C ATOM 160 CG ASN A 15 2.134 6.321 -2.632 1.00 0.00 C ATOM 161 OD1 ASN A 15 1.248 6.968 -2.074 1.00 0.00 O ATOM 162 ND2 ASN A 15 1.928 5.108 -3.131 1.00 0.00 N ATOM 0 H ASN A 15 4.673 6.481 -5.522 1.00 0.00 H new ATOM 0 HA ASN A 15 2.858 8.337 -4.213 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.256 6.068 -2.755 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.755 7.532 -1.933 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.006 4.677 -3.060 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.691 4.607 -3.586 1.00 0.00 H new ATOM 169 N PRO A 16 6.222 8.011 -4.207 1.00 0.00 N ATOM 170 CA PRO A 16 6.474 6.595 -4.520 1.00 0.00 C ATOM 171 C PRO A 16 6.560 5.716 -3.270 1.00 0.00 C ATOM 172 O PRO A 16 7.320 6.009 -2.342 1.00 0.00 O ATOM 173 CB PRO A 16 7.824 6.618 -5.263 1.00 0.00 C ATOM 174 CG PRO A 16 8.288 8.047 -5.254 1.00 0.00 C ATOM 175 CD PRO A 16 7.489 8.756 -4.195 1.00 0.00 C ATOM 0 HA PRO A 16 5.661 6.165 -5.105 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.550 5.971 -4.770 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.712 6.252 -6.284 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.355 8.106 -5.038 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.134 8.510 -6.229 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.977 8.713 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.343 9.810 -4.433 1.00 0.00 H new ATOM 183 N TRP A 17 5.756 4.631 -3.261 1.00 0.00 N ATOM 184 CA TRP A 17 5.687 3.671 -2.139 1.00 0.00 C ATOM 185 C TRP A 17 5.204 4.351 -0.851 1.00 0.00 C ATOM 186 O TRP A 17 5.970 5.046 -0.172 1.00 0.00 O ATOM 187 CB TRP A 17 7.037 2.969 -1.918 1.00 0.00 C ATOM 188 CG TRP A 17 7.076 1.568 -2.454 1.00 0.00 C ATOM 189 CD1 TRP A 17 7.406 1.191 -3.725 1.00 0.00 C ATOM 190 CD2 TRP A 17 6.775 0.357 -1.742 1.00 0.00 C ATOM 191 NE1 TRP A 17 7.330 -0.176 -3.848 1.00 0.00 N ATOM 192 CE2 TRP A 17 6.945 -0.710 -2.646 1.00 0.00 C ATOM 193 CE3 TRP A 17 6.378 0.068 -0.429 1.00 0.00 C ATOM 194 CZ2 TRP A 17 6.733 -2.038 -2.281 1.00 0.00 C ATOM 195 CZ3 TRP A 17 6.168 -1.250 -0.070 1.00 0.00 C ATOM 196 CH2 TRP A 17 6.346 -2.288 -0.993 1.00 0.00 C ATOM 0 H TRP A 17 5.134 4.396 -4.035 1.00 0.00 H new ATOM 0 HA TRP A 17 4.956 2.909 -2.408 1.00 0.00 H new ATOM 0 HB2 TRP A 17 7.824 3.554 -2.394 1.00 0.00 H new ATOM 0 HB3 TRP A 17 7.256 2.948 -0.851 1.00 0.00 H new ATOM 0 HD1 TRP A 17 7.686 1.869 -4.518 1.00 0.00 H new ATOM 0 HE1 TRP A 17 7.528 -0.707 -4.696 1.00 0.00 H new ATOM 0 HE3 TRP A 17 6.239 0.862 0.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 6.869 -2.841 -2.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 5.862 -1.483 0.939 1.00 0.00 H new ATOM 0 HH2 TRP A 17 6.174 -3.308 -0.681 1.00 0.00 H new ATOM 207 N GLY A 18 3.917 4.155 -0.542 1.00 0.00 N ATOM 208 CA GLY A 18 3.327 4.758 0.647 1.00 0.00 C ATOM 209 C GLY A 18 2.689 3.756 1.595 1.00 0.00 C ATOM 210 O GLY A 18 1.657 4.055 2.195 1.00 0.00 O ATOM 0 H GLY A 18 3.274 3.589 -1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.099 5.310 1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.573 5.482 0.339 1.00 0.00 H new ATOM 214 N CYS A 19 3.298 2.574 1.728 1.00 0.00 N ATOM 215 CA CYS A 19 2.798 1.541 2.630 1.00 0.00 C ATOM 216 C CYS A 19 3.835 1.279 3.714 1.00 0.00 C ATOM 217 O CYS A 19 5.023 1.133 3.412 1.00 0.00 O ATOM 218 CB CYS A 19 2.500 0.257 1.852 1.00 0.00 C ATOM 219 SG CYS A 19 1.224 -0.795 2.613 1.00 0.00 S ATOM 0 H CYS A 19 4.142 2.311 1.218 1.00 0.00 H new ATOM 0 HA CYS A 19 1.871 1.880 3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.183 0.522 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.421 -0.319 1.756 1.00 0.00 H new ATOM 224 N CYS A 20 3.382 1.224 4.976 1.00 0.00 N ATOM 225 CA CYS A 20 4.272 1.001 6.129 1.00 0.00 C ATOM 226 C CYS A 20 5.084 -0.307 6.007 1.00 0.00 C ATOM 227 O CYS A 20 4.607 -1.266 5.396 1.00 0.00 O ATOM 228 CB CYS A 20 3.453 1.008 7.420 1.00 0.00 C ATOM 229 SG CYS A 20 2.612 2.594 7.777 1.00 0.00 S ATOM 0 H CYS A 20 2.399 1.331 5.226 1.00 0.00 H new ATOM 0 HA CYS A 20 4.996 1.816 6.149 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.704 0.218 7.364 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.111 0.764 8.254 1.00 0.00 H new ATOM 234 N PRO A 21 6.333 -0.364 6.588 1.00 0.00 N ATOM 235 CA PRO A 21 7.214 -1.558 6.517 1.00 0.00 C ATOM 236 C PRO A 21 6.550 -2.849 7.002 1.00 0.00 C ATOM 237 O PRO A 21 5.948 -2.885 8.079 1.00 0.00 O ATOM 238 CB PRO A 21 8.406 -1.198 7.422 1.00 0.00 C ATOM 239 CG PRO A 21 7.963 -0.017 8.217 1.00 0.00 C ATOM 240 CD PRO A 21 6.995 0.724 7.346 1.00 0.00 C ATOM 0 HA PRO A 21 7.488 -1.769 5.483 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.670 -2.032 8.073 1.00 0.00 H new ATOM 0 HB3 PRO A 21 9.291 -0.963 6.830 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.491 -0.328 9.149 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.810 0.614 8.484 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.280 1.299 7.935 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.502 1.427 6.685 1.00 0.00 H new ATOM 248 N GLY A 22 6.683 -3.902 6.187 1.00 0.00 N ATOM 249 CA GLY A 22 6.094 -5.196 6.503 1.00 0.00 C ATOM 250 C GLY A 22 4.773 -5.422 5.788 1.00 0.00 C ATOM 251 O GLY A 22 3.942 -6.211 6.246 1.00 0.00 O ATOM 0 H GLY A 22 7.195 -3.877 5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.792 -5.987 6.228 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.938 -5.268 7.579 1.00 0.00 H new ATOM 255 N CYS A 23 4.585 -4.722 4.660 1.00 0.00 N ATOM 256 CA CYS A 23 3.362 -4.824 3.867 1.00 0.00 C ATOM 257 C CYS A 23 3.673 -5.133 2.406 1.00 0.00 C ATOM 258 O CYS A 23 4.475 -4.439 1.773 1.00 0.00 O ATOM 259 CB CYS A 23 2.561 -3.521 3.959 1.00 0.00 C ATOM 260 SG CYS A 23 1.114 -3.614 5.063 1.00 0.00 S ATOM 0 H CYS A 23 5.274 -4.075 4.278 1.00 0.00 H new ATOM 0 HA CYS A 23 2.770 -5.644 4.273 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.220 -2.726 4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.225 -3.242 2.960 1.00 0.00 H new ATOM 265 N ILE A 24 3.032 -6.183 1.882 1.00 0.00 N ATOM 266 CA ILE A 24 3.209 -6.590 0.484 1.00 0.00 C ATOM 267 C ILE A 24 2.023 -6.118 -0.364 1.00 0.00 C ATOM 268 O ILE A 24 0.962 -5.787 0.175 1.00 0.00 O ATOM 269 CB ILE A 24 3.411 -8.128 0.316 1.00 0.00 C ATOM 270 CG1 ILE A 24 2.419 -8.945 1.166 1.00 0.00 C ATOM 271 CG2 ILE A 24 4.845 -8.504 0.670 1.00 0.00 C ATOM 272 CD1 ILE A 24 1.813 -10.125 0.433 1.00 0.00 C ATOM 0 H ILE A 24 2.383 -6.769 2.408 1.00 0.00 H new ATOM 0 HA ILE A 24 4.124 -6.111 0.135 1.00 0.00 H new ATOM 0 HB ILE A 24 3.215 -8.372 -0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.931 -9.307 2.057 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.617 -8.288 1.504 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.979 -9.579 0.551 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.533 -7.977 0.009 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.050 -8.225 1.704 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.126 -10.651 1.096 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.271 -9.770 -0.444 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.606 -10.804 0.119 1.00 0.00 H new ATOM 284 N CYS A 25 2.211 -6.093 -1.686 1.00 0.00 N ATOM 285 CA CYS A 25 1.165 -5.641 -2.603 1.00 0.00 C ATOM 286 C CYS A 25 0.877 -6.670 -3.691 1.00 0.00 C ATOM 287 O CYS A 25 1.764 -7.425 -4.100 1.00 0.00 O ATOM 288 CB CYS A 25 1.569 -4.318 -3.252 1.00 0.00 C ATOM 289 SG CYS A 25 1.968 -2.991 -2.071 1.00 0.00 S ATOM 0 H CYS A 25 3.076 -6.380 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 25 0.257 -5.506 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.435 -4.491 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.758 -3.981 -3.897 1.00 0.00 H new ATOM 294 N ILE A 26 -0.380 -6.682 -4.144 1.00 0.00 N ATOM 295 CA ILE A 26 -0.834 -7.580 -5.203 1.00 0.00 C ATOM 296 C ILE A 26 -0.875 -6.841 -6.538 1.00 0.00 C ATOM 297 O ILE A 26 -0.182 -7.206 -7.490 1.00 0.00 O ATOM 298 CB ILE A 26 -2.237 -8.185 -4.898 1.00 0.00 C ATOM 299 CG1 ILE A 26 -3.171 -7.187 -4.179 1.00 0.00 C ATOM 300 CG2 ILE A 26 -2.084 -9.440 -4.071 1.00 0.00 C ATOM 301 CD1 ILE A 26 -4.569 -7.136 -4.760 1.00 0.00 C ATOM 0 H ILE A 26 -1.110 -6.067 -3.784 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.120 -8.402 -5.256 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.702 -8.424 -5.855 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.235 -7.457 -3.125 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.730 -6.191 -4.227 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.068 -9.859 -3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.490 -10.169 -4.622 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.584 -9.199 -3.133 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.168 -6.414 -4.205 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.517 -6.836 -5.807 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.029 -8.121 -4.687 1.00 0.00 H new ATOM 313 N TRP A 27 -1.709 -5.789 -6.575 1.00 0.00 N ATOM 314 CA TRP A 27 -1.899 -4.912 -7.750 1.00 0.00 C ATOM 315 C TRP A 27 -2.331 -5.693 -8.999 1.00 0.00 C ATOM 316 O TRP A 27 -1.503 -6.118 -9.816 1.00 0.00 O ATOM 317 CB TRP A 27 -0.630 -4.063 -8.026 1.00 0.00 C ATOM 318 CG TRP A 27 -0.791 -2.928 -9.027 1.00 0.00 C ATOM 319 CD1 TRP A 27 -1.932 -2.219 -9.327 1.00 0.00 C ATOM 320 CD2 TRP A 27 0.247 -2.364 -9.846 1.00 0.00 C ATOM 321 NE1 TRP A 27 -1.660 -1.265 -10.275 1.00 0.00 N ATOM 322 CE2 TRP A 27 -0.333 -1.333 -10.609 1.00 0.00 C ATOM 323 CE3 TRP A 27 1.614 -2.632 -10.009 1.00 0.00 C ATOM 324 CZ2 TRP A 27 0.403 -0.572 -11.515 1.00 0.00 C ATOM 325 CZ3 TRP A 27 2.339 -1.876 -10.909 1.00 0.00 C ATOM 326 CH2 TRP A 27 1.733 -0.856 -11.650 1.00 0.00 C ATOM 0 H TRP A 27 -2.282 -5.516 -5.776 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.715 -4.231 -7.509 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -0.286 -3.642 -7.081 1.00 0.00 H new ATOM 0 HB3 TRP A 27 0.157 -4.727 -8.384 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -2.901 -2.389 -8.881 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.337 -0.611 -10.668 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.092 -3.416 -9.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -0.061 0.215 -12.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.392 -2.076 -11.043 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.329 -0.281 -12.343 1.00 0.00 H new ATOM 337 N GLN A 28 -3.639 -5.889 -9.105 1.00 0.00 N ATOM 338 CA GLN A 28 -4.244 -6.570 -10.246 1.00 0.00 C ATOM 339 C GLN A 28 -5.402 -5.734 -10.780 1.00 0.00 C ATOM 340 O GLN A 28 -6.158 -6.162 -11.660 1.00 0.00 O ATOM 341 CB GLN A 28 -4.715 -7.983 -9.860 1.00 0.00 C ATOM 342 CG GLN A 28 -3.583 -8.982 -9.631 1.00 0.00 C ATOM 343 CD GLN A 28 -3.009 -9.534 -10.925 1.00 0.00 C ATOM 344 OE1 GLN A 28 -2.069 -8.974 -11.489 1.00 0.00 O ATOM 345 NE2 GLN A 28 -3.575 -10.638 -11.400 1.00 0.00 N ATOM 0 H GLN A 28 -4.312 -5.581 -8.403 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.495 -6.681 -11.030 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -5.316 -7.918 -8.953 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.366 -8.364 -10.647 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.788 -8.498 -9.064 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.952 -9.807 -9.022 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.352 -11.069 -10.899 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.232 -11.055 -12.265 1.00 0.00 H new ATOM 354 N LEU A 29 -5.501 -4.516 -10.233 1.00 0.00 N ATOM 355 CA LEU A 29 -6.546 -3.543 -10.588 1.00 0.00 C ATOM 356 C LEU A 29 -6.356 -2.214 -9.839 1.00 0.00 C ATOM 357 O LEU A 29 -6.743 -1.161 -10.355 1.00 0.00 O ATOM 358 CB LEU A 29 -7.955 -4.100 -10.280 1.00 0.00 C ATOM 359 CG LEU A 29 -9.106 -3.521 -11.117 1.00 0.00 C ATOM 360 CD1 LEU A 29 -10.183 -4.573 -11.334 1.00 0.00 C ATOM 361 CD2 LEU A 29 -9.700 -2.291 -10.441 1.00 0.00 C ATOM 0 H LEU A 29 -4.852 -4.173 -9.524 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.457 -3.362 -11.659 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.936 -5.180 -10.423 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -8.172 -3.921 -9.227 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.707 -3.222 -12.086 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.992 -4.148 -11.929 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -9.756 -5.427 -11.859 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -10.574 -4.898 -10.370 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.513 -1.898 -11.051 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.084 -2.565 -9.458 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.929 -1.529 -10.330 1.00 0.00 H new ATOM 373 N THR A 30 -5.763 -2.262 -8.630 1.00 0.00 N ATOM 374 CA THR A 30 -5.583 -1.050 -7.820 1.00 0.00 C ATOM 375 C THR A 30 -4.233 -0.948 -7.107 1.00 0.00 C ATOM 376 O THR A 30 -3.623 0.124 -7.111 1.00 0.00 O ATOM 377 CB THR A 30 -6.685 -0.937 -6.748 1.00 0.00 C ATOM 378 OG1 THR A 30 -7.394 -2.178 -6.613 1.00 0.00 O ATOM 379 CG2 THR A 30 -7.658 0.172 -7.091 1.00 0.00 C ATOM 0 H THR A 30 -5.406 -3.116 -8.201 1.00 0.00 H new ATOM 0 HA THR A 30 -5.636 -0.237 -8.544 1.00 0.00 H new ATOM 0 HB THR A 30 -6.202 -0.701 -5.800 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.088 -2.086 -5.927 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.427 0.233 -6.321 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.124 1.120 -7.146 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.125 -0.038 -8.053 1.00 0.00 H new ATOM 387 N ASP A 31 -3.794 -2.059 -6.485 1.00 0.00 N ATOM 388 CA ASP A 31 -2.534 -2.147 -5.695 1.00 0.00 C ATOM 389 C ASP A 31 -2.844 -1.903 -4.214 1.00 0.00 C ATOM 390 O ASP A 31 -2.504 -0.859 -3.642 1.00 0.00 O ATOM 391 CB ASP A 31 -1.412 -1.192 -6.190 1.00 0.00 C ATOM 392 CG ASP A 31 -0.039 -1.548 -5.638 1.00 0.00 C ATOM 393 OD1 ASP A 31 0.842 -1.933 -6.435 1.00 0.00 O ATOM 394 OD2 ASP A 31 0.151 -1.439 -4.408 1.00 0.00 O ATOM 0 H ASP A 31 -4.308 -2.940 -6.513 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.140 -3.153 -5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.377 -1.216 -7.279 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.659 -0.170 -5.902 1.00 0.00 H new ATOM 399 N ARG A 32 -3.520 -2.885 -3.615 1.00 0.00 N ATOM 400 CA ARG A 32 -3.893 -2.835 -2.198 1.00 0.00 C ATOM 401 C ARG A 32 -2.818 -3.494 -1.337 1.00 0.00 C ATOM 402 O ARG A 32 -2.152 -4.434 -1.782 1.00 0.00 O ATOM 403 CB ARG A 32 -5.243 -3.525 -1.973 1.00 0.00 C ATOM 404 CG ARG A 32 -6.437 -2.720 -2.470 1.00 0.00 C ATOM 405 CD ARG A 32 -7.743 -3.486 -2.303 1.00 0.00 C ATOM 406 NE ARG A 32 -7.901 -4.542 -3.310 1.00 0.00 N ATOM 407 CZ ARG A 32 -8.806 -5.530 -3.246 1.00 0.00 C ATOM 408 NH1 ARG A 32 -9.655 -5.620 -2.224 1.00 0.00 N ATOM 409 NH2 ARG A 32 -8.860 -6.433 -4.216 1.00 0.00 N ATOM 0 H ARG A 32 -3.823 -3.733 -4.094 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.982 -1.789 -1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.234 -4.492 -2.476 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.367 -3.721 -0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.495 -1.779 -1.923 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.294 -2.469 -3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -7.778 -3.928 -1.307 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.580 -2.792 -2.373 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.277 -4.523 -4.117 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.624 -4.931 -1.473 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.336 -6.378 -2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.216 -6.374 -5.005 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.546 -7.187 -4.173 1.00 0.00 H new ATOM 423 N CYS A 33 -2.657 -2.997 -0.103 1.00 0.00 N ATOM 424 CA CYS A 33 -1.657 -3.530 0.826 1.00 0.00 C ATOM 425 C CYS A 33 -2.195 -4.720 1.617 1.00 0.00 C ATOM 426 O CYS A 33 -3.253 -4.633 2.250 1.00 0.00 O ATOM 427 CB CYS A 33 -1.188 -2.437 1.789 1.00 0.00 C ATOM 428 SG CYS A 33 0.000 -1.264 1.062 1.00 0.00 S ATOM 0 H CYS A 33 -3.208 -2.226 0.273 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.812 -3.876 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.057 -1.884 2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.731 -2.907 2.660 1.00 0.00 H new ATOM 433 N VAL A 34 -1.457 -5.829 1.556 1.00 0.00 N ATOM 434 CA VAL A 34 -1.811 -7.055 2.261 1.00 0.00 C ATOM 435 C VAL A 34 -0.675 -7.482 3.189 1.00 0.00 C ATOM 436 O VAL A 34 0.500 -7.297 2.863 1.00 0.00 O ATOM 437 CB VAL A 34 -2.151 -8.219 1.295 1.00 0.00 C ATOM 438 CG1 VAL A 34 -3.643 -8.247 1.003 1.00 0.00 C ATOM 439 CG2 VAL A 34 -1.355 -8.150 -0.011 1.00 0.00 C ATOM 0 H VAL A 34 -0.596 -5.899 1.014 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.706 -6.834 2.843 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.863 -9.143 1.797 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.865 -9.070 0.323 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.193 -8.386 1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.941 -7.305 0.542 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.632 -8.988 -0.650 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.577 -7.214 -0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.289 -8.199 0.210 1.00 0.00 H new ATOM 449 N GLY A 35 -1.040 -8.046 4.343 1.00 0.00 N ATOM 450 CA GLY A 35 -0.049 -8.492 5.312 1.00 0.00 C ATOM 451 C GLY A 35 -0.263 -7.887 6.686 1.00 0.00 C ATOM 452 O GLY A 35 -1.406 -7.731 7.126 1.00 0.00 O ATOM 0 H GLY A 35 -2.008 -8.202 4.623 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.084 -9.579 5.388 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.947 -8.230 4.955 1.00 0.00 H new ATOM 456 N ASN A 36 0.845 -7.546 7.361 1.00 0.00 N ATOM 457 CA ASN A 36 0.805 -6.960 8.702 1.00 0.00 C ATOM 458 C ASN A 36 1.962 -5.969 8.906 1.00 0.00 C ATOM 459 O ASN A 36 3.063 -6.347 9.326 1.00 0.00 O ATOM 460 CB ASN A 36 0.815 -8.062 9.788 1.00 0.00 C ATOM 461 CG ASN A 36 1.938 -9.082 9.623 1.00 0.00 C ATOM 462 OD1 ASN A 36 3.033 -8.908 10.157 1.00 0.00 O ATOM 463 ND2 ASN A 36 1.664 -10.149 8.883 1.00 0.00 N ATOM 0 H ASN A 36 1.788 -7.669 6.992 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.128 -6.405 8.799 1.00 0.00 H new ATOM 0 HB2 ASN A 36 0.905 -7.592 10.768 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.142 -8.584 9.771 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.375 -10.866 8.738 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.742 -10.252 8.459 1.00 0.00 H new ATOM 470 N CYS A 37 1.701 -4.703 8.574 1.00 0.00 N ATOM 471 CA CYS A 37 2.693 -3.639 8.720 1.00 0.00 C ATOM 472 C CYS A 37 2.225 -2.588 9.726 1.00 0.00 C ATOM 473 O CYS A 37 2.877 -2.456 10.783 1.00 0.00 O ATOM 474 CB CYS A 37 2.987 -2.987 7.365 1.00 0.00 C ATOM 475 SG CYS A 37 1.526 -2.281 6.538 1.00 0.00 S ATOM 476 OXT CYS A 37 1.208 -1.913 9.457 1.00 0.00 O ATOM 0 H CYS A 37 0.805 -4.390 8.200 1.00 0.00 H new ATOM 0 HA CYS A 37 3.612 -4.086 9.098 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.725 -2.198 7.508 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.438 -3.731 6.708 1.00 0.00 H new