USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 343 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 1 SER N :NH3+ -145:sc= 0.00202 (180deg=0) USER MOD Single : A 1 SER OG : rot 35:sc= 0.675 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.104 K(o=-0.1,f=-0.94) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.031) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -128:sc= -0.0218 (180deg=-1.07) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.023) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 40 GLN : amide:sc= -0.748 X(o=-0.75,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.096 -5.553 1.263 1.00 0.00 N ATOM 2 CA SER A 1 7.030 -4.596 0.165 1.00 0.00 C ATOM 3 C SER A 1 8.089 -3.510 0.327 1.00 0.00 C ATOM 4 O SER A 1 8.031 -2.707 1.258 1.00 0.00 O ATOM 5 CB SER A 1 5.640 -3.962 0.095 1.00 0.00 C ATOM 6 OG SER A 1 5.326 -3.287 1.300 1.00 0.00 O ATOM 0 H1 SER A 1 6.866 -6.504 0.909 1.00 0.00 H new ATOM 0 H2 SER A 1 8.056 -5.556 1.664 1.00 0.00 H new ATOM 0 H3 SER A 1 6.414 -5.283 2.000 1.00 0.00 H new ATOM 0 HA SER A 1 7.223 -5.133 -0.764 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.598 -3.262 -0.739 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.894 -4.733 -0.098 1.00 0.00 H new ATOM 0 HG SER A 1 6.138 -2.880 1.668 1.00 0.00 H new ATOM 12 N GLU A 2 9.056 -3.493 -0.585 1.00 0.00 N ATOM 13 CA GLU A 2 10.128 -2.506 -0.543 1.00 0.00 C ATOM 14 C GLU A 2 9.563 -1.088 -0.560 1.00 0.00 C ATOM 15 O GLU A 2 10.192 -0.151 -0.068 1.00 0.00 O ATOM 16 CB GLU A 2 11.078 -2.702 -1.727 1.00 0.00 C ATOM 17 CG GLU A 2 12.499 -2.240 -1.449 1.00 0.00 C ATOM 18 CD GLU A 2 13.478 -2.692 -2.515 1.00 0.00 C ATOM 19 OE1 GLU A 2 13.215 -2.439 -3.709 1.00 0.00 O ATOM 20 OE2 GLU A 2 14.509 -3.299 -2.154 1.00 0.00 O ATOM 0 H GLU A 2 9.119 -4.151 -1.362 1.00 0.00 H new ATOM 0 HA GLU A 2 10.681 -2.647 0.385 1.00 0.00 H new ATOM 0 HB2 GLU A 2 11.094 -3.758 -1.998 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.690 -2.158 -2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 2 12.517 -1.152 -1.382 1.00 0.00 H new ATOM 0 HG3 GLU A 2 12.819 -2.624 -0.480 1.00 0.00 H new ATOM 27 N LYS A 3 8.373 -0.939 -1.130 1.00 0.00 N ATOM 28 CA LYS A 3 7.721 0.363 -1.212 1.00 0.00 C ATOM 29 C LYS A 3 8.588 1.359 -1.974 1.00 0.00 C ATOM 30 O LYS A 3 9.206 2.252 -1.394 1.00 0.00 O ATOM 31 CB LYS A 3 7.426 0.897 0.192 1.00 0.00 C ATOM 32 CG LYS A 3 6.109 0.402 0.767 1.00 0.00 C ATOM 33 CD LYS A 3 5.718 1.178 2.013 1.00 0.00 C ATOM 34 CE LYS A 3 4.322 0.805 2.487 1.00 0.00 C ATOM 35 NZ LYS A 3 4.112 1.150 3.920 1.00 0.00 N ATOM 0 H LYS A 3 7.839 -1.704 -1.543 1.00 0.00 H new ATOM 0 HA LYS A 3 6.782 0.238 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.237 0.606 0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.413 1.987 0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.324 0.498 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.192 -0.658 1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.438 0.980 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.759 2.247 1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.581 1.322 1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.163 -0.264 2.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.149 0.880 4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.802 0.638 4.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.238 2.174 4.053 1.00 0.00 H new ATOM 49 N PRO A 4 8.635 1.207 -3.306 1.00 0.00 N ATOM 50 CA PRO A 4 9.423 2.085 -4.176 1.00 0.00 C ATOM 51 C PRO A 4 8.841 3.492 -4.259 1.00 0.00 C ATOM 52 O PRO A 4 9.485 4.410 -4.765 1.00 0.00 O ATOM 53 CB PRO A 4 9.348 1.393 -5.539 1.00 0.00 C ATOM 54 CG PRO A 4 8.087 0.602 -5.494 1.00 0.00 C ATOM 55 CD PRO A 4 7.923 0.165 -4.065 1.00 0.00 C ATOM 0 HA PRO A 4 10.440 2.220 -3.807 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.331 2.120 -6.351 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.213 0.750 -5.705 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.238 1.203 -5.818 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.142 -0.258 -6.161 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.872 0.108 -3.780 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.354 -0.822 -3.894 1.00 0.00 H new ATOM 63 N GLN A 5 7.619 3.652 -3.760 1.00 0.00 N ATOM 64 CA GLN A 5 6.952 4.949 -3.777 1.00 0.00 C ATOM 65 C GLN A 5 7.160 5.686 -2.458 1.00 0.00 C ATOM 66 O GLN A 5 6.369 6.554 -2.091 1.00 0.00 O ATOM 67 CB GLN A 5 5.456 4.773 -4.046 1.00 0.00 C ATOM 68 CG GLN A 5 4.730 3.998 -2.959 1.00 0.00 C ATOM 69 CD GLN A 5 3.472 3.320 -3.466 1.00 0.00 C ATOM 70 OE1 GLN A 5 3.445 2.787 -4.576 1.00 0.00 O ATOM 71 NE2 GLN A 5 2.422 3.336 -2.654 1.00 0.00 N ATOM 0 H GLN A 5 7.072 2.901 -3.340 1.00 0.00 H new ATOM 0 HA GLN A 5 7.391 5.544 -4.578 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.996 5.756 -4.149 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.324 4.258 -4.998 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.401 3.246 -2.544 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.470 4.676 -2.146 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.489 3.789 -1.743 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.548 2.895 -2.941 1.00 0.00 H new ATOM 80 N GLN A 6 8.228 5.332 -1.751 1.00 0.00 N ATOM 81 CA GLN A 6 8.538 5.960 -0.472 1.00 0.00 C ATOM 82 C GLN A 6 9.322 7.252 -0.675 1.00 0.00 C ATOM 83 O GLN A 6 9.213 8.186 0.119 1.00 0.00 O ATOM 84 CB GLN A 6 9.336 4.999 0.412 1.00 0.00 C ATOM 85 CG GLN A 6 9.768 5.606 1.736 1.00 0.00 C ATOM 86 CD GLN A 6 9.984 4.563 2.814 1.00 0.00 C ATOM 87 OE1 GLN A 6 10.590 3.519 2.572 1.00 0.00 O ATOM 88 NE2 GLN A 6 9.487 4.839 4.015 1.00 0.00 N ATOM 0 H GLN A 6 8.892 4.615 -2.042 1.00 0.00 H new ATOM 0 HA GLN A 6 7.597 6.202 0.022 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.732 4.113 0.608 1.00 0.00 H new ATOM 0 HB3 GLN A 6 10.221 4.668 -0.132 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.690 6.168 1.590 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.011 6.316 2.070 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.991 5.716 4.172 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.601 4.173 4.779 1.00 0.00 H new ATOM 97 N GLU A 7 10.112 7.297 -1.743 1.00 0.00 N ATOM 98 CA GLU A 7 10.914 8.476 -2.049 1.00 0.00 C ATOM 99 C GLU A 7 10.023 9.676 -2.355 1.00 0.00 C ATOM 100 O GLU A 7 10.379 10.819 -2.063 1.00 0.00 O ATOM 101 CB GLU A 7 11.838 8.197 -3.237 1.00 0.00 C ATOM 102 CG GLU A 7 13.217 8.818 -3.094 1.00 0.00 C ATOM 103 CD GLU A 7 14.110 8.045 -2.142 1.00 0.00 C ATOM 104 OE1 GLU A 7 13.622 7.072 -1.529 1.00 0.00 O ATOM 105 OE2 GLU A 7 15.296 8.413 -2.011 1.00 0.00 O ATOM 0 H GLU A 7 10.214 6.532 -2.410 1.00 0.00 H new ATOM 0 HA GLU A 7 11.520 8.709 -1.173 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.945 7.119 -3.358 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.371 8.575 -4.146 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.693 8.867 -4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.114 9.843 -2.738 1.00 0.00 H new ATOM 112 N LEU A 8 8.863 9.409 -2.945 1.00 0.00 N ATOM 113 CA LEU A 8 7.919 10.466 -3.290 1.00 0.00 C ATOM 114 C LEU A 8 7.570 11.306 -2.065 1.00 0.00 C ATOM 115 O LEU A 8 7.597 12.535 -2.116 1.00 0.00 O ATOM 116 CB LEU A 8 6.646 9.865 -3.890 1.00 0.00 C ATOM 117 CG LEU A 8 5.598 10.864 -4.380 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.194 11.792 -5.427 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.386 10.134 -4.940 1.00 0.00 C ATOM 0 H LEU A 8 8.554 8.470 -3.194 1.00 0.00 H new ATOM 0 HA LEU A 8 8.391 11.113 -4.029 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.929 9.227 -4.727 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.184 9.222 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 8 5.274 11.467 -3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.433 12.496 -5.764 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.030 12.341 -4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.546 11.205 -6.275 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.650 10.861 -5.284 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.694 9.506 -5.776 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.944 9.512 -4.162 1.00 0.00 H new ATOM 131 N GLU A 9 7.245 10.633 -0.966 1.00 0.00 N ATOM 132 CA GLU A 9 6.893 11.318 0.272 1.00 0.00 C ATOM 133 C GLU A 9 7.962 12.339 0.652 1.00 0.00 C ATOM 134 O GLU A 9 7.656 13.400 1.193 1.00 0.00 O ATOM 135 CB GLU A 9 6.712 10.307 1.407 1.00 0.00 C ATOM 136 CG GLU A 9 5.684 9.230 1.104 1.00 0.00 C ATOM 137 CD GLU A 9 5.156 8.559 2.357 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.848 9.278 3.330 1.00 0.00 O ATOM 139 OE2 GLU A 9 5.050 7.315 2.363 1.00 0.00 O ATOM 0 H GLU A 9 7.218 9.615 -0.908 1.00 0.00 H new ATOM 0 HA GLU A 9 5.953 11.845 0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.671 9.833 1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.414 10.838 2.311 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.852 9.671 0.555 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.132 8.478 0.455 1.00 0.00 H new ATOM 146 N GLU A 10 9.217 12.008 0.363 1.00 0.00 N ATOM 147 CA GLU A 10 10.331 12.895 0.676 1.00 0.00 C ATOM 148 C GLU A 10 10.343 14.104 -0.255 1.00 0.00 C ATOM 149 O GLU A 10 10.551 15.236 0.182 1.00 0.00 O ATOM 150 CB GLU A 10 11.658 12.141 0.567 1.00 0.00 C ATOM 151 CG GLU A 10 11.643 10.782 1.246 1.00 0.00 C ATOM 152 CD GLU A 10 12.985 10.078 1.172 1.00 0.00 C ATOM 153 OE1 GLU A 10 13.998 10.760 0.913 1.00 0.00 O ATOM 154 OE2 GLU A 10 13.021 8.846 1.372 1.00 0.00 O ATOM 0 H GLU A 10 9.487 11.133 -0.087 1.00 0.00 H new ATOM 0 HA GLU A 10 10.204 13.248 1.699 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.906 12.009 -0.486 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.449 12.749 1.007 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.359 10.905 2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.882 10.156 0.780 1.00 0.00 H new ATOM 161 N CYS A 11 10.118 13.855 -1.541 1.00 0.00 N ATOM 162 CA CYS A 11 10.101 14.921 -2.535 1.00 0.00 C ATOM 163 C CYS A 11 8.997 15.930 -2.232 1.00 0.00 C ATOM 164 O CYS A 11 9.235 17.138 -2.214 1.00 0.00 O ATOM 165 CB CYS A 11 9.903 14.338 -3.936 1.00 0.00 C ATOM 166 SG CYS A 11 10.560 15.382 -5.276 1.00 0.00 S ATOM 0 H CYS A 11 9.945 12.924 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 11 11.061 15.436 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.384 13.361 -3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.838 14.178 -4.104 1.00 0.00 H new ATOM 171 N GLN A 12 7.791 15.426 -1.993 1.00 0.00 N ATOM 172 CA GLN A 12 6.651 16.283 -1.690 1.00 0.00 C ATOM 173 C GLN A 12 6.864 17.027 -0.376 1.00 0.00 C ATOM 174 O GLN A 12 6.619 18.229 -0.285 1.00 0.00 O ATOM 175 CB GLN A 12 5.368 15.454 -1.618 1.00 0.00 C ATOM 176 CG GLN A 12 5.104 14.632 -2.869 1.00 0.00 C ATOM 177 CD GLN A 12 3.634 14.313 -3.059 1.00 0.00 C ATOM 178 OE1 GLN A 12 3.018 13.649 -2.224 1.00 0.00 O ATOM 179 NE2 GLN A 12 3.063 14.784 -4.161 1.00 0.00 N ATOM 0 H GLN A 12 7.578 14.429 -2.003 1.00 0.00 H new ATOM 0 HA GLN A 12 6.557 17.016 -2.491 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.425 14.785 -0.759 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.523 16.121 -1.447 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.469 15.176 -3.740 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.669 13.702 -2.814 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.611 15.330 -4.826 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.076 14.600 -4.343 1.00 0.00 H new ATOM 188 N ASN A 13 7.322 16.303 0.641 1.00 0.00 N ATOM 189 CA ASN A 13 7.566 16.895 1.951 1.00 0.00 C ATOM 190 C ASN A 13 8.488 18.105 1.839 1.00 0.00 C ATOM 191 O ASN A 13 8.311 19.102 2.540 1.00 0.00 O ATOM 192 CB ASN A 13 8.179 15.859 2.896 1.00 0.00 C ATOM 193 CG ASN A 13 8.741 16.486 4.157 1.00 0.00 C ATOM 194 OD1 ASN A 13 8.049 16.597 5.169 1.00 0.00 O ATOM 195 ND2 ASN A 13 10.001 16.901 4.100 1.00 0.00 N ATOM 0 H ASN A 13 7.531 15.306 0.583 1.00 0.00 H new ATOM 0 HA ASN A 13 6.609 17.226 2.356 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.421 15.124 3.166 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.972 15.322 2.376 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.433 17.332 4.917 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.537 16.788 3.239 1.00 0.00 H new ATOM 202 N VAL A 14 9.474 18.011 0.952 1.00 0.00 N ATOM 203 CA VAL A 14 10.423 19.098 0.745 1.00 0.00 C ATOM 204 C VAL A 14 9.762 20.277 0.040 1.00 0.00 C ATOM 205 O VAL A 14 9.996 21.435 0.389 1.00 0.00 O ATOM 206 CB VAL A 14 11.637 18.634 -0.081 1.00 0.00 C ATOM 207 CG1 VAL A 14 12.598 19.790 -0.314 1.00 0.00 C ATOM 208 CG2 VAL A 14 12.341 17.476 0.611 1.00 0.00 C ATOM 0 H VAL A 14 9.636 17.193 0.365 1.00 0.00 H new ATOM 0 HA VAL A 14 10.764 19.413 1.731 1.00 0.00 H new ATOM 0 HB VAL A 14 11.283 18.286 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 14 13.450 19.443 -0.899 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.086 20.586 -0.855 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.948 20.171 0.645 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.196 17.161 0.013 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.684 17.795 1.595 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.648 16.642 0.720 1.00 0.00 H new ATOM 218 N CYS A 15 8.935 19.976 -0.955 1.00 0.00 N ATOM 219 CA CYS A 15 8.240 21.010 -1.712 1.00 0.00 C ATOM 220 C CYS A 15 7.398 21.887 -0.789 1.00 0.00 C ATOM 221 O CYS A 15 7.379 23.110 -0.925 1.00 0.00 O ATOM 222 CB CYS A 15 7.350 20.377 -2.784 1.00 0.00 C ATOM 223 SG CYS A 15 8.270 19.520 -4.103 1.00 0.00 S ATOM 0 H CYS A 15 8.730 19.023 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 15 8.990 21.636 -2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.674 19.667 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.732 21.154 -3.233 1.00 0.00 H new ATOM 228 N ARG A 16 6.704 21.252 0.149 1.00 0.00 N ATOM 229 CA ARG A 16 5.859 21.973 1.094 1.00 0.00 C ATOM 230 C ARG A 16 6.700 22.865 2.003 1.00 0.00 C ATOM 231 O ARG A 16 6.191 23.814 2.599 1.00 0.00 O ATOM 232 CB ARG A 16 5.046 20.989 1.937 1.00 0.00 C ATOM 233 CG ARG A 16 4.198 20.036 1.112 1.00 0.00 C ATOM 234 CD ARG A 16 4.053 18.685 1.795 1.00 0.00 C ATOM 235 NE ARG A 16 3.609 17.647 0.868 1.00 0.00 N ATOM 236 CZ ARG A 16 3.039 16.511 1.255 1.00 0.00 C ATOM 237 NH1 ARG A 16 2.845 16.268 2.544 1.00 0.00 N ATOM 238 NH2 ARG A 16 2.662 15.616 0.352 1.00 0.00 N ATOM 0 H ARG A 16 6.710 20.240 0.275 1.00 0.00 H new ATOM 0 HA ARG A 16 5.176 22.604 0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.727 20.409 2.560 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.397 21.550 2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.212 20.471 0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.651 19.902 0.130 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.009 18.396 2.232 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.339 18.768 2.615 1.00 0.00 H new ATOM 0 HE ARG A 16 3.744 17.803 -0.131 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.134 16.954 3.241 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.407 15.395 2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.810 15.799 -0.640 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.224 14.744 0.650 1.00 0.00 H new ATOM 252 N MET A 17 7.987 22.553 2.104 1.00 0.00 N ATOM 253 CA MET A 17 8.898 23.327 2.940 1.00 0.00 C ATOM 254 C MET A 17 9.548 24.451 2.139 1.00 0.00 C ATOM 255 O MET A 17 10.494 25.089 2.600 1.00 0.00 O ATOM 256 CB MET A 17 9.976 22.419 3.533 1.00 0.00 C ATOM 257 CG MET A 17 9.556 21.742 4.828 1.00 0.00 C ATOM 258 SD MET A 17 10.946 21.434 5.934 1.00 0.00 S ATOM 259 CE MET A 17 10.786 22.809 7.070 1.00 0.00 C ATOM 0 H MET A 17 8.423 21.770 1.618 1.00 0.00 H new ATOM 0 HA MET A 17 8.320 23.770 3.751 1.00 0.00 H new ATOM 0 HB2 MET A 17 10.238 21.655 2.802 1.00 0.00 H new ATOM 0 HB3 MET A 17 10.875 23.008 3.715 1.00 0.00 H new ATOM 0 HG2 MET A 17 8.822 22.366 5.338 1.00 0.00 H new ATOM 0 HG3 MET A 17 9.065 20.797 4.597 1.00 0.00 H new ATOM 0 HE1 MET A 17 11.578 22.758 7.817 1.00 0.00 H new ATOM 0 HE2 MET A 17 10.866 23.747 6.520 1.00 0.00 H new ATOM 0 HE3 MET A 17 9.816 22.761 7.565 1.00 0.00 H new ATOM 269 N LYS A 18 9.034 24.688 0.937 1.00 0.00 N ATOM 270 CA LYS A 18 9.563 25.735 0.071 1.00 0.00 C ATOM 271 C LYS A 18 8.974 27.094 0.437 1.00 0.00 C ATOM 272 O LYS A 18 7.755 27.264 0.467 1.00 0.00 O ATOM 273 CB LYS A 18 9.261 25.414 -1.395 1.00 0.00 C ATOM 274 CG LYS A 18 9.967 24.169 -1.903 1.00 0.00 C ATOM 275 CD LYS A 18 11.475 24.281 -1.750 1.00 0.00 C ATOM 276 CE LYS A 18 12.202 23.662 -2.934 1.00 0.00 C ATOM 277 NZ LYS A 18 11.834 22.232 -3.125 1.00 0.00 N ATOM 0 H LYS A 18 8.251 24.169 0.540 1.00 0.00 H new ATOM 0 HA LYS A 18 10.643 25.777 0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.185 25.286 -1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.553 26.264 -2.012 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.609 23.297 -1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.718 24.011 -2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.756 25.330 -1.657 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.786 23.785 -0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.965 24.222 -3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.278 23.743 -2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.698 21.655 -3.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.254 21.913 -2.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.293 22.128 -4.007 1.00 0.00 H new ATOM 291 N ARG A 19 9.847 28.057 0.712 1.00 0.00 N ATOM 292 CA ARG A 19 9.412 29.400 1.077 1.00 0.00 C ATOM 293 C ARG A 19 9.349 30.304 -0.152 1.00 0.00 C ATOM 294 O ARG A 19 9.761 31.463 -0.103 1.00 0.00 O ATOM 295 CB ARG A 19 10.360 30.001 2.117 1.00 0.00 C ATOM 296 CG ARG A 19 9.665 30.900 3.126 1.00 0.00 C ATOM 297 CD ARG A 19 8.772 30.101 4.063 1.00 0.00 C ATOM 298 NE ARG A 19 8.360 30.882 5.226 1.00 0.00 N ATOM 299 CZ ARG A 19 7.418 30.493 6.077 1.00 0.00 C ATOM 300 NH1 ARG A 19 6.792 29.338 5.895 1.00 0.00 N ATOM 301 NH2 ARG A 19 7.099 31.259 7.112 1.00 0.00 N ATOM 0 H ARG A 19 10.859 27.933 0.689 1.00 0.00 H new ATOM 0 HA ARG A 19 8.412 29.327 1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.862 29.193 2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.133 30.574 1.604 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.411 31.442 3.707 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.068 31.645 2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.888 29.764 3.521 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.302 29.208 4.395 1.00 0.00 H new ATOM 0 HE ARG A 19 8.821 31.776 5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.034 28.747 5.100 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.069 29.041 6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.578 32.148 7.255 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.375 30.959 7.765 1.00 0.00 H new ATOM 315 N TRP A 20 8.832 29.765 -1.250 1.00 0.00 N ATOM 316 CA TRP A 20 8.716 30.522 -2.491 1.00 0.00 C ATOM 317 C TRP A 20 7.301 31.062 -2.668 1.00 0.00 C ATOM 318 O TRP A 20 7.084 32.274 -2.656 1.00 0.00 O ATOM 319 CB TRP A 20 9.094 29.645 -3.685 1.00 0.00 C ATOM 320 CG TRP A 20 10.571 29.575 -3.928 1.00 0.00 C ATOM 321 CD1 TRP A 20 11.462 28.735 -3.322 1.00 0.00 C ATOM 322 CD2 TRP A 20 11.329 30.377 -4.839 1.00 0.00 C ATOM 323 NE1 TRP A 20 12.728 28.968 -3.803 1.00 0.00 N ATOM 324 CE2 TRP A 20 12.673 29.970 -4.735 1.00 0.00 C ATOM 325 CE3 TRP A 20 11.002 31.399 -5.735 1.00 0.00 C ATOM 326 CZ2 TRP A 20 13.687 30.550 -5.492 1.00 0.00 C ATOM 327 CZ3 TRP A 20 12.010 31.974 -6.486 1.00 0.00 C ATOM 328 CH2 TRP A 20 13.339 31.548 -6.361 1.00 0.00 C ATOM 0 H TRP A 20 8.487 28.807 -1.306 1.00 0.00 H new ATOM 0 HA TRP A 20 9.403 31.366 -2.438 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.712 28.637 -3.522 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.604 30.031 -4.579 1.00 0.00 H new ATOM 0 HD1 TRP A 20 11.209 27.997 -2.575 1.00 0.00 H new ATOM 0 HE1 TRP A 20 13.572 28.474 -3.513 1.00 0.00 H new ATOM 0 HE3 TRP A 20 9.980 31.733 -5.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 14.712 30.224 -5.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 11.769 32.765 -7.181 1.00 0.00 H new ATOM 0 HH2 TRP A 20 14.104 32.017 -6.962 1.00 0.00 H new ATOM 339 N SER A 21 6.343 30.157 -2.833 1.00 0.00 N ATOM 340 CA SER A 21 4.949 30.543 -3.015 1.00 0.00 C ATOM 341 C SER A 21 4.050 29.313 -3.098 1.00 0.00 C ATOM 342 O SER A 21 4.463 28.258 -3.581 1.00 0.00 O ATOM 343 CB SER A 21 4.793 31.389 -4.280 1.00 0.00 C ATOM 344 OG SER A 21 5.273 30.696 -5.419 1.00 0.00 O ATOM 0 H SER A 21 6.506 29.150 -2.844 1.00 0.00 H new ATOM 0 HA SER A 21 4.646 31.135 -2.151 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.743 31.646 -4.422 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.338 32.326 -4.164 1.00 0.00 H new ATOM 0 HG SER A 21 5.161 31.257 -6.215 1.00 0.00 H new ATOM 350 N THR A 22 2.817 29.456 -2.622 1.00 0.00 N ATOM 351 CA THR A 22 1.858 28.358 -2.642 1.00 0.00 C ATOM 352 C THR A 22 1.747 27.749 -4.035 1.00 0.00 C ATOM 353 O THR A 22 1.543 26.545 -4.180 1.00 0.00 O ATOM 354 CB THR A 22 0.463 28.823 -2.184 1.00 0.00 C ATOM 355 OG1 THR A 22 -0.442 27.713 -2.169 1.00 0.00 O ATOM 356 CG2 THR A 22 -0.074 29.909 -3.104 1.00 0.00 C ATOM 0 H THR A 22 2.459 30.321 -2.218 1.00 0.00 H new ATOM 0 HA THR A 22 2.227 27.603 -1.948 1.00 0.00 H new ATOM 0 HB THR A 22 0.552 29.233 -1.178 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.326 28.016 -1.875 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.060 30.222 -2.761 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.602 30.764 -3.092 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.149 29.521 -4.120 1.00 0.00 H new ATOM 364 N GLU A 23 1.884 28.590 -5.056 1.00 0.00 N ATOM 365 CA GLU A 23 1.800 28.132 -6.437 1.00 0.00 C ATOM 366 C GLU A 23 2.940 27.171 -6.762 1.00 0.00 C ATOM 367 O GLU A 23 2.729 26.127 -7.379 1.00 0.00 O ATOM 368 CB GLU A 23 1.836 29.324 -7.396 1.00 0.00 C ATOM 369 CG GLU A 23 0.478 29.972 -7.611 1.00 0.00 C ATOM 370 CD GLU A 23 0.555 31.213 -8.479 1.00 0.00 C ATOM 371 OE1 GLU A 23 1.669 31.757 -8.638 1.00 0.00 O ATOM 372 OE2 GLU A 23 -0.496 31.641 -8.999 1.00 0.00 O ATOM 0 H GLU A 23 2.053 29.590 -4.952 1.00 0.00 H new ATOM 0 HA GLU A 23 0.855 27.603 -6.560 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.529 30.071 -7.008 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.229 28.994 -8.358 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.195 29.251 -8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.048 30.235 -6.645 1.00 0.00 H new ATOM 379 N MET A 24 4.148 27.531 -6.342 1.00 0.00 N ATOM 380 CA MET A 24 5.322 26.702 -6.589 1.00 0.00 C ATOM 381 C MET A 24 5.216 25.375 -5.845 1.00 0.00 C ATOM 382 O MET A 24 5.677 24.341 -6.330 1.00 0.00 O ATOM 383 CB MET A 24 6.593 27.439 -6.163 1.00 0.00 C ATOM 384 CG MET A 24 7.224 28.257 -7.278 1.00 0.00 C ATOM 385 SD MET A 24 7.989 27.230 -8.547 1.00 0.00 S ATOM 386 CE MET A 24 9.714 27.662 -8.338 1.00 0.00 C ATOM 0 H MET A 24 4.340 28.391 -5.829 1.00 0.00 H new ATOM 0 HA MET A 24 5.372 26.496 -7.658 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.358 28.099 -5.328 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.320 26.712 -5.800 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.462 28.887 -7.737 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.975 28.923 -6.854 1.00 0.00 H new ATOM 0 HE1 MET A 24 10.318 27.106 -9.055 1.00 0.00 H new ATOM 0 HE2 MET A 24 9.844 28.731 -8.506 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.032 27.412 -7.326 1.00 0.00 H new ATOM 396 N VAL A 25 4.607 25.410 -4.664 1.00 0.00 N ATOM 397 CA VAL A 25 4.439 24.210 -3.854 1.00 0.00 C ATOM 398 C VAL A 25 3.555 23.189 -4.561 1.00 0.00 C ATOM 399 O VAL A 25 3.941 22.033 -4.738 1.00 0.00 O ATOM 400 CB VAL A 25 3.825 24.541 -2.480 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.830 23.313 -1.583 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.574 25.693 -1.826 1.00 0.00 C ATOM 0 H VAL A 25 4.222 26.257 -4.247 1.00 0.00 H new ATOM 0 HA VAL A 25 5.432 23.786 -3.707 1.00 0.00 H new ATOM 0 HB VAL A 25 2.790 24.848 -2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.393 23.566 -0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.246 22.520 -2.049 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.855 22.972 -1.439 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.127 25.914 -0.857 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.619 25.416 -1.689 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.513 26.575 -2.463 1.00 0.00 H new ATOM 412 N HIS A 26 2.365 23.624 -4.964 1.00 0.00 N ATOM 413 CA HIS A 26 1.425 22.748 -5.656 1.00 0.00 C ATOM 414 C HIS A 26 2.057 22.158 -6.913 1.00 0.00 C ATOM 415 O HIS A 26 1.970 20.955 -7.157 1.00 0.00 O ATOM 416 CB HIS A 26 0.155 23.516 -6.022 1.00 0.00 C ATOM 417 CG HIS A 26 -0.831 23.613 -4.898 1.00 0.00 C ATOM 418 ND1 HIS A 26 -1.784 24.606 -4.816 1.00 0.00 N ATOM 419 CD2 HIS A 26 -1.009 22.832 -3.806 1.00 0.00 C ATOM 420 CE1 HIS A 26 -2.504 24.434 -3.722 1.00 0.00 C ATOM 421 NE2 HIS A 26 -2.054 23.363 -3.092 1.00 0.00 N ATOM 0 H HIS A 26 2.029 24.577 -4.824 1.00 0.00 H new ATOM 0 HA HIS A 26 1.165 21.931 -4.983 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.428 24.521 -6.343 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.322 23.029 -6.872 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.435 21.955 -3.546 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.321 25.062 -3.398 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.423 22.991 -2.217 1.00 0.00 H new ATOM 429 N ARG A 27 2.692 23.014 -7.708 1.00 0.00 N ATOM 430 CA ARG A 27 3.337 22.578 -8.940 1.00 0.00 C ATOM 431 C ARG A 27 4.480 21.612 -8.644 1.00 0.00 C ATOM 432 O ARG A 27 4.644 20.599 -9.325 1.00 0.00 O ATOM 433 CB ARG A 27 3.864 23.784 -9.720 1.00 0.00 C ATOM 434 CG ARG A 27 2.772 24.741 -10.172 1.00 0.00 C ATOM 435 CD ARG A 27 3.330 26.127 -10.456 1.00 0.00 C ATOM 436 NE ARG A 27 4.032 26.183 -11.736 1.00 0.00 N ATOM 437 CZ ARG A 27 3.419 26.137 -12.913 1.00 0.00 C ATOM 438 NH1 ARG A 27 2.098 26.036 -12.973 1.00 0.00 N ATOM 439 NH2 ARG A 27 4.127 26.193 -14.034 1.00 0.00 N ATOM 0 H ARG A 27 2.773 24.013 -7.520 1.00 0.00 H new ATOM 0 HA ARG A 27 2.593 22.059 -9.545 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.576 24.326 -9.097 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.410 23.430 -10.594 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.292 24.350 -11.069 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.003 24.808 -9.402 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.516 26.852 -10.457 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.012 26.414 -9.656 1.00 0.00 H new ATOM 0 HE ARG A 27 5.049 26.262 -11.725 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.550 25.993 -12.114 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.630 26.001 -13.879 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.143 26.271 -13.992 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.655 26.158 -14.938 1.00 0.00 H new ATOM 453 N CYS A 28 5.268 21.932 -7.623 1.00 0.00 N ATOM 454 CA CYS A 28 6.395 21.093 -7.234 1.00 0.00 C ATOM 455 C CYS A 28 5.928 19.683 -6.882 1.00 0.00 C ATOM 456 O CYS A 28 6.477 18.697 -7.372 1.00 0.00 O ATOM 457 CB CYS A 28 7.131 21.711 -6.044 1.00 0.00 C ATOM 458 SG CYS A 28 8.671 20.848 -5.593 1.00 0.00 S ATOM 0 H CYS A 28 5.147 22.767 -7.050 1.00 0.00 H new ATOM 0 HA CYS A 28 7.078 21.029 -8.081 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.364 22.751 -6.274 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.465 21.717 -5.182 1.00 0.00 H new ATOM 463 N GLU A 29 4.912 19.599 -6.030 1.00 0.00 N ATOM 464 CA GLU A 29 4.373 18.310 -5.610 1.00 0.00 C ATOM 465 C GLU A 29 3.921 17.491 -6.815 1.00 0.00 C ATOM 466 O GLU A 29 4.383 16.369 -7.027 1.00 0.00 O ATOM 467 CB GLU A 29 3.200 18.512 -4.648 1.00 0.00 C ATOM 468 CG GLU A 29 3.602 19.132 -3.320 1.00 0.00 C ATOM 469 CD GLU A 29 2.710 18.690 -2.176 1.00 0.00 C ATOM 470 OE1 GLU A 29 2.640 17.471 -1.915 1.00 0.00 O ATOM 471 OE2 GLU A 29 2.082 19.564 -1.542 1.00 0.00 O ATOM 0 H GLU A 29 4.446 20.407 -5.617 1.00 0.00 H new ATOM 0 HA GLU A 29 5.165 17.764 -5.097 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.455 19.148 -5.126 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.725 17.549 -4.461 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.634 18.863 -3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.566 20.218 -3.405 1.00 0.00 H new ATOM 478 N LYS A 30 3.014 18.059 -7.603 1.00 0.00 N ATOM 479 CA LYS A 30 2.500 17.384 -8.788 1.00 0.00 C ATOM 480 C LYS A 30 3.638 16.971 -9.717 1.00 0.00 C ATOM 481 O LYS A 30 3.510 16.020 -10.488 1.00 0.00 O ATOM 482 CB LYS A 30 1.523 18.294 -9.535 1.00 0.00 C ATOM 483 CG LYS A 30 0.192 18.471 -8.825 1.00 0.00 C ATOM 484 CD LYS A 30 -0.907 18.877 -9.793 1.00 0.00 C ATOM 485 CE LYS A 30 -1.372 17.698 -10.635 1.00 0.00 C ATOM 486 NZ LYS A 30 -2.043 18.142 -11.888 1.00 0.00 N ATOM 0 H LYS A 30 2.620 18.986 -7.442 1.00 0.00 H new ATOM 0 HA LYS A 30 1.975 16.485 -8.464 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.984 19.272 -9.674 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.343 17.883 -10.528 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.084 17.540 -8.330 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.291 19.228 -8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.751 19.284 -9.237 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.544 19.671 -10.446 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.517 17.070 -10.884 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.059 17.084 -10.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.345 17.310 -12.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.874 18.721 -11.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.379 18.706 -12.456 1.00 0.00 H new ATOM 500 N LYS A 31 4.751 17.692 -9.637 1.00 0.00 N ATOM 501 CA LYS A 31 5.913 17.401 -10.468 1.00 0.00 C ATOM 502 C LYS A 31 6.652 16.168 -9.958 1.00 0.00 C ATOM 503 O LYS A 31 7.000 15.276 -10.732 1.00 0.00 O ATOM 504 CB LYS A 31 6.860 18.602 -10.495 1.00 0.00 C ATOM 505 CG LYS A 31 8.328 18.218 -10.562 1.00 0.00 C ATOM 506 CD LYS A 31 8.653 17.481 -11.851 1.00 0.00 C ATOM 507 CE LYS A 31 9.018 18.446 -12.968 1.00 0.00 C ATOM 508 NZ LYS A 31 9.632 17.744 -14.129 1.00 0.00 N ATOM 0 H LYS A 31 4.873 18.483 -9.004 1.00 0.00 H new ATOM 0 HA LYS A 31 5.563 17.200 -11.480 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.617 19.226 -11.355 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.692 19.207 -9.604 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.943 19.115 -10.489 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.580 17.589 -9.708 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.480 16.792 -11.679 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.796 16.880 -12.154 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.124 18.977 -13.296 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.712 19.195 -12.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.866 18.436 -14.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.499 17.258 -13.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.960 17.047 -14.508 1.00 0.00 H new ATOM 522 N CYS A 32 6.887 16.124 -8.651 1.00 0.00 N ATOM 523 CA CYS A 32 7.583 15.000 -8.036 1.00 0.00 C ATOM 524 C CYS A 32 6.810 13.701 -8.247 1.00 0.00 C ATOM 525 O CYS A 32 7.402 12.635 -8.409 1.00 0.00 O ATOM 526 CB CYS A 32 7.780 15.251 -6.540 1.00 0.00 C ATOM 527 SG CYS A 32 9.092 16.455 -6.155 1.00 0.00 S ATOM 0 H CYS A 32 6.605 16.854 -7.997 1.00 0.00 H new ATOM 0 HA CYS A 32 8.558 14.904 -8.513 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.841 15.605 -6.115 1.00 0.00 H new ATOM 0 HB3 CYS A 32 8.015 14.305 -6.052 1.00 0.00 H new ATOM 532 N GLU A 33 5.484 13.800 -8.243 1.00 0.00 N ATOM 533 CA GLU A 33 4.631 12.633 -8.433 1.00 0.00 C ATOM 534 C GLU A 33 4.612 12.206 -9.898 1.00 0.00 C ATOM 535 O GLU A 33 4.738 11.022 -10.211 1.00 0.00 O ATOM 536 CB GLU A 33 3.207 12.932 -7.960 1.00 0.00 C ATOM 537 CG GLU A 33 2.133 12.262 -8.800 1.00 0.00 C ATOM 538 CD GLU A 33 2.264 10.752 -8.818 1.00 0.00 C ATOM 539 OE1 GLU A 33 2.387 10.153 -7.729 1.00 0.00 O ATOM 540 OE2 GLU A 33 2.242 10.168 -9.922 1.00 0.00 O ATOM 0 H GLU A 33 4.978 14.676 -8.110 1.00 0.00 H new ATOM 0 HA GLU A 33 5.040 11.816 -7.839 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.102 12.608 -6.925 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.047 14.010 -7.974 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.151 12.533 -8.411 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.187 12.640 -9.821 1.00 0.00 H new ATOM 547 N GLU A 34 4.454 13.178 -10.790 1.00 0.00 N ATOM 548 CA GLU A 34 4.417 12.902 -12.222 1.00 0.00 C ATOM 549 C GLU A 34 5.731 12.284 -12.691 1.00 0.00 C ATOM 550 O GLU A 34 5.739 11.266 -13.382 1.00 0.00 O ATOM 551 CB GLU A 34 4.136 14.187 -13.004 1.00 0.00 C ATOM 552 CG GLU A 34 2.686 14.636 -12.937 1.00 0.00 C ATOM 553 CD GLU A 34 1.894 14.237 -14.167 1.00 0.00 C ATOM 554 OE1 GLU A 34 2.051 14.900 -15.214 1.00 0.00 O ATOM 555 OE2 GLU A 34 1.118 13.263 -14.083 1.00 0.00 O ATOM 0 H GLU A 34 4.350 14.163 -10.547 1.00 0.00 H new ATOM 0 HA GLU A 34 3.614 12.189 -12.409 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.772 14.983 -12.618 1.00 0.00 H new ATOM 0 HB3 GLU A 34 4.413 14.035 -14.047 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.217 14.206 -12.052 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.650 15.719 -12.822 1.00 0.00 H new ATOM 562 N LYS A 35 6.840 12.908 -12.310 1.00 0.00 N ATOM 563 CA LYS A 35 8.161 12.421 -12.689 1.00 0.00 C ATOM 564 C LYS A 35 8.440 11.059 -12.062 1.00 0.00 C ATOM 565 O LYS A 35 9.358 10.350 -12.474 1.00 0.00 O ATOM 566 CB LYS A 35 9.238 13.421 -12.263 1.00 0.00 C ATOM 567 CG LYS A 35 10.134 13.873 -13.402 1.00 0.00 C ATOM 568 CD LYS A 35 11.254 12.879 -13.659 1.00 0.00 C ATOM 569 CE LYS A 35 12.363 13.009 -12.627 1.00 0.00 C ATOM 570 NZ LYS A 35 13.434 11.995 -12.832 1.00 0.00 N ATOM 0 H LYS A 35 6.850 13.753 -11.739 1.00 0.00 H new ATOM 0 HA LYS A 35 8.183 12.313 -13.773 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.757 14.294 -11.822 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.854 12.969 -11.485 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.539 13.995 -14.307 1.00 0.00 H new ATOM 0 HG3 LYS A 35 10.559 14.849 -13.166 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.854 11.865 -13.639 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.663 13.040 -14.656 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.794 14.009 -12.682 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.944 12.897 -11.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.171 12.117 -12.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.028 11.041 -12.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.852 12.118 -13.776 1.00 0.00 H new ATOM 584 N PHE A 36 7.641 10.699 -11.063 1.00 0.00 N ATOM 585 CA PHE A 36 7.800 9.420 -10.380 1.00 0.00 C ATOM 586 C PHE A 36 7.287 8.273 -11.245 1.00 0.00 C ATOM 587 O PHE A 36 8.040 7.370 -11.607 1.00 0.00 O ATOM 588 CB PHE A 36 7.057 9.437 -9.042 1.00 0.00 C ATOM 589 CG PHE A 36 7.858 8.870 -7.905 1.00 0.00 C ATOM 590 CD1 PHE A 36 7.825 7.513 -7.626 1.00 0.00 C ATOM 591 CD2 PHE A 36 8.644 9.693 -7.115 1.00 0.00 C ATOM 592 CE1 PHE A 36 8.560 6.989 -6.579 1.00 0.00 C ATOM 593 CE2 PHE A 36 9.382 9.175 -6.068 1.00 0.00 C ATOM 594 CZ PHE A 36 9.341 7.820 -5.800 1.00 0.00 C ATOM 0 H PHE A 36 6.877 11.275 -10.708 1.00 0.00 H new ATOM 0 HA PHE A 36 8.863 9.265 -10.196 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.778 10.463 -8.803 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.131 8.870 -9.142 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.218 6.858 -8.233 1.00 0.00 H new ATOM 0 HD2 PHE A 36 8.680 10.753 -7.320 1.00 0.00 H new ATOM 0 HE1 PHE A 36 8.523 5.930 -6.370 1.00 0.00 H new ATOM 0 HE2 PHE A 36 9.990 9.828 -5.460 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.918 7.412 -4.983 1.00 0.00 H new ATOM 604 N GLU A 37 5.999 8.317 -11.572 1.00 0.00 N ATOM 605 CA GLU A 37 5.384 7.280 -12.393 1.00 0.00 C ATOM 606 C GLU A 37 6.079 7.175 -13.747 1.00 0.00 C ATOM 607 O GLU A 37 6.013 6.141 -14.412 1.00 0.00 O ATOM 608 CB GLU A 37 3.896 7.573 -12.593 1.00 0.00 C ATOM 609 CG GLU A 37 3.618 8.950 -13.172 1.00 0.00 C ATOM 610 CD GLU A 37 3.890 9.022 -14.662 1.00 0.00 C ATOM 611 OE1 GLU A 37 3.880 7.961 -15.320 1.00 0.00 O ATOM 612 OE2 GLU A 37 4.113 10.141 -15.170 1.00 0.00 O ATOM 0 H GLU A 37 5.362 9.059 -11.281 1.00 0.00 H new ATOM 0 HA GLU A 37 5.493 6.328 -11.873 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.472 6.818 -13.255 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.384 7.481 -11.635 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.578 9.216 -12.983 1.00 0.00 H new ATOM 0 HG3 GLU A 37 4.234 9.687 -12.658 1.00 0.00 H new ATOM 619 N ARG A 38 6.746 8.252 -14.149 1.00 0.00 N ATOM 620 CA ARG A 38 7.451 8.283 -15.425 1.00 0.00 C ATOM 621 C ARG A 38 8.672 7.368 -15.393 1.00 0.00 C ATOM 622 O ARG A 38 9.014 6.740 -16.394 1.00 0.00 O ATOM 623 CB ARG A 38 7.881 9.712 -15.760 1.00 0.00 C ATOM 624 CG ARG A 38 8.123 9.943 -17.243 1.00 0.00 C ATOM 625 CD ARG A 38 8.833 11.264 -17.492 1.00 0.00 C ATOM 626 NE ARG A 38 9.039 11.515 -18.916 1.00 0.00 N ATOM 627 CZ ARG A 38 9.641 12.599 -19.392 1.00 0.00 C ATOM 628 NH1 ARG A 38 10.095 13.528 -18.562 1.00 0.00 N ATOM 629 NH2 ARG A 38 9.792 12.755 -20.701 1.00 0.00 N ATOM 0 H ARG A 38 6.813 9.115 -13.609 1.00 0.00 H new ATOM 0 HA ARG A 38 6.769 7.926 -16.197 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.113 10.404 -15.414 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.793 9.946 -15.211 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.720 9.126 -17.647 1.00 0.00 H new ATOM 0 HG3 ARG A 38 7.171 9.935 -17.774 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.248 12.077 -17.062 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.796 11.260 -16.982 1.00 0.00 H new ATOM 0 HE ARG A 38 8.702 10.819 -19.582 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.982 13.411 -17.555 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.557 14.359 -18.931 1.00 0.00 H new ATOM 0 HH21 ARG A 38 9.446 12.042 -21.343 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.254 13.588 -21.065 1.00 0.00 H new ATOM 643 N GLN A 39 9.324 7.300 -14.236 1.00 0.00 N ATOM 644 CA GLN A 39 10.507 6.463 -14.075 1.00 0.00 C ATOM 645 C GLN A 39 10.663 6.014 -12.626 1.00 0.00 C ATOM 646 O GLN A 39 10.603 6.827 -11.705 1.00 0.00 O ATOM 647 CB GLN A 39 11.758 7.221 -14.523 1.00 0.00 C ATOM 648 CG GLN A 39 12.578 6.477 -15.565 1.00 0.00 C ATOM 649 CD GLN A 39 13.635 7.353 -16.209 1.00 0.00 C ATOM 650 OE1 GLN A 39 13.789 8.522 -15.856 1.00 0.00 O ATOM 651 NE2 GLN A 39 14.371 6.791 -17.161 1.00 0.00 N ATOM 0 H GLN A 39 9.053 7.814 -13.398 1.00 0.00 H new ATOM 0 HA GLN A 39 10.383 5.578 -14.699 1.00 0.00 H new ATOM 0 HB2 GLN A 39 11.461 8.188 -14.929 1.00 0.00 H new ATOM 0 HB3 GLN A 39 12.384 7.419 -13.653 1.00 0.00 H new ATOM 0 HG2 GLN A 39 13.059 5.618 -15.098 1.00 0.00 H new ATOM 0 HG3 GLN A 39 11.913 6.090 -16.337 1.00 0.00 H new ATOM 0 HE21 GLN A 39 14.210 5.818 -17.423 1.00 0.00 H new ATOM 0 HE22 GLN A 39 15.097 7.332 -17.630 1.00 0.00 H new ATOM 660 N GLN A 40 10.861 4.714 -12.433 1.00 0.00 N ATOM 661 CA GLN A 40 11.025 4.157 -11.095 1.00 0.00 C ATOM 662 C GLN A 40 11.798 2.843 -11.143 1.00 0.00 C ATOM 663 O GLN A 40 11.686 2.081 -12.104 1.00 0.00 O ATOM 664 CB GLN A 40 9.660 3.936 -10.442 1.00 0.00 C ATOM 665 CG GLN A 40 8.910 2.732 -10.990 1.00 0.00 C ATOM 666 CD GLN A 40 8.562 2.881 -12.458 1.00 0.00 C ATOM 667 OE1 GLN A 40 7.899 3.839 -12.856 1.00 0.00 O ATOM 668 NE2 GLN A 40 9.008 1.931 -13.271 1.00 0.00 N ATOM 0 H GLN A 40 10.912 4.027 -13.185 1.00 0.00 H new ATOM 0 HA GLN A 40 11.594 4.870 -10.499 1.00 0.00 H new ATOM 0 HB2 GLN A 40 9.797 3.810 -9.368 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.050 4.828 -10.583 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.517 1.837 -10.853 1.00 0.00 H new ATOM 0 HG3 GLN A 40 7.995 2.587 -10.416 1.00 0.00 H new ATOM 0 HE21 GLN A 40 9.554 1.155 -12.897 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.805 1.977 -14.269 1.00 0.00 H new ATOM 677 N ARG A 41 12.581 2.584 -10.101 1.00 0.00 N ATOM 678 CA ARG A 41 13.373 1.363 -10.025 1.00 0.00 C ATOM 679 C ARG A 41 13.664 0.992 -8.574 1.00 0.00 C ATOM 680 O ARG A 41 14.268 1.769 -7.834 1.00 0.00 O ATOM 681 CB ARG A 41 14.686 1.533 -10.792 1.00 0.00 C ATOM 682 CG ARG A 41 14.661 0.927 -12.186 1.00 0.00 C ATOM 683 CD ARG A 41 16.054 0.863 -12.791 1.00 0.00 C ATOM 684 NE ARG A 41 16.090 0.040 -13.997 1.00 0.00 N ATOM 685 CZ ARG A 41 15.589 0.426 -15.165 1.00 0.00 C ATOM 686 NH1 ARG A 41 15.019 1.617 -15.284 1.00 0.00 N ATOM 687 NH2 ARG A 41 15.660 -0.379 -16.217 1.00 0.00 N ATOM 0 H ARG A 41 12.684 3.204 -9.298 1.00 0.00 H new ATOM 0 HA ARG A 41 12.796 0.557 -10.479 1.00 0.00 H new ATOM 0 HB2 ARG A 41 14.916 2.596 -10.871 1.00 0.00 H new ATOM 0 HB3 ARG A 41 15.493 1.074 -10.220 1.00 0.00 H new ATOM 0 HG2 ARG A 41 14.237 -0.076 -12.140 1.00 0.00 H new ATOM 0 HG3 ARG A 41 14.011 1.519 -12.830 1.00 0.00 H new ATOM 0 HD2 ARG A 41 16.392 1.871 -13.030 1.00 0.00 H new ATOM 0 HD3 ARG A 41 16.750 0.459 -12.056 1.00 0.00 H new ATOM 0 HE ARG A 41 16.524 -0.881 -13.939 1.00 0.00 H new ATOM 0 HH11 ARG A 41 14.964 2.239 -14.478 1.00 0.00 H new ATOM 0 HH12 ARG A 41 14.635 1.911 -16.182 1.00 0.00 H new ATOM 0 HH21 ARG A 41 16.100 -1.295 -16.129 1.00 0.00 H new ATOM 0 HH22 ARG A 41 15.275 -0.082 -17.114 1.00 0.00 H new TER 701 ARG A 41