USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 71 CYS SG : rot 164:sc= 3.71 USER MOD Set 1.2: A 73 THR OG1 : rot 86:sc= 0.731 USER MOD Set 1.3: A 74 CYS SG : rot -52:sc= -0.282! USER MOD Set 1.4: A 76 ASN : amide:sc= 1.28 K(o=1.7,f=-1) USER MOD Set 1.5: A 78 ASN : amide:sc= -0.663 K(o=1.7,f=-8.4!) USER MOD Set 1.6: A 85 CYS SG : rot 100:sc= 2.06 USER MOD Set 1.7: A 86 ASN : amide:sc= -0.103 K(o=1.7,f=0.88) USER MOD Set 1.8: A 88 CYS SG : rot 129:sc= -5! USER MOD Set 1.9: A 90 THR OG1 : rot 124:sc= -0.0205! USER MOD Single : A 70 GLN : amide:sc= -0.432 X(o=-0.43,f=-0.39) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0.0342 USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= -0.293 X(o=-0.29,f=-0.14) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 56 N ASP A 68 -8.970 0.986 -0.500 1.00 0.00 N ATOM 57 CA ASP A 68 -7.644 1.124 0.084 1.00 0.00 C ATOM 58 C ASP A 68 -6.871 -0.182 0.004 1.00 0.00 C ATOM 59 O ASP A 68 -7.444 -1.251 -0.214 1.00 0.00 O ATOM 60 CB ASP A 68 -7.716 1.570 1.560 1.00 0.00 C ATOM 61 CG ASP A 68 -9.120 1.563 2.155 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.902 0.622 1.886 1.00 0.00 O ATOM 63 OD2 ASP A 68 -9.448 2.499 2.915 1.00 0.00 O ATOM 0 HA ASP A 68 -7.127 1.890 -0.494 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.079 0.916 2.156 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.305 2.576 1.643 1.00 0.00 H new ATOM 68 N TRP A 69 -5.565 -0.087 0.180 1.00 0.00 N ATOM 69 CA TRP A 69 -4.710 -1.249 0.164 1.00 0.00 C ATOM 70 C TRP A 69 -3.688 -1.173 1.298 1.00 0.00 C ATOM 71 O TRP A 69 -3.408 -0.094 1.828 1.00 0.00 O ATOM 72 CB TRP A 69 -4.016 -1.366 -1.194 1.00 0.00 C ATOM 73 CG TRP A 69 -3.052 -0.256 -1.496 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.344 0.986 -1.994 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.631 -0.298 -1.331 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.189 1.712 -2.141 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.125 0.949 -1.739 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.740 -1.270 -0.877 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.235 1.245 -1.703 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.609 -0.976 -0.839 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.086 0.275 -1.250 1.00 0.00 C ATOM 0 H TRP A 69 -5.075 0.794 0.337 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.317 -2.141 0.318 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.482 -2.315 -1.235 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.776 -1.394 -1.975 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.335 1.341 -2.235 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.132 2.667 -2.493 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.099 -2.238 -0.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.605 2.208 -2.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.306 -1.722 -0.487 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.146 0.478 -1.208 1.00 0.00 H new ATOM 92 N GLN A 70 -3.134 -2.319 1.658 1.00 0.00 N ATOM 93 CA GLN A 70 -2.175 -2.409 2.738 1.00 0.00 C ATOM 94 C GLN A 70 -0.866 -2.951 2.194 1.00 0.00 C ATOM 95 O GLN A 70 -0.862 -3.859 1.365 1.00 0.00 O ATOM 96 CB GLN A 70 -2.706 -3.313 3.853 1.00 0.00 C ATOM 97 CG GLN A 70 -1.877 -3.257 5.124 1.00 0.00 C ATOM 98 CD GLN A 70 -1.712 -4.611 5.779 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.502 -4.996 6.641 1.00 0.00 O ATOM 100 NE2 GLN A 70 -0.678 -5.337 5.383 1.00 0.00 N ATOM 0 H GLN A 70 -3.339 -3.211 1.208 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.010 -1.417 3.159 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.732 -3.026 4.085 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.736 -4.341 3.493 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.893 -2.849 4.893 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.348 -2.573 5.829 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.048 -4.979 4.665 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.511 -6.255 5.796 1.00 0.00 H new ATOM 109 N CYS A 71 0.232 -2.393 2.660 1.00 0.00 N ATOM 110 CA CYS A 71 1.539 -2.758 2.174 1.00 0.00 C ATOM 111 C CYS A 71 1.941 -4.117 2.717 1.00 0.00 C ATOM 112 O CYS A 71 1.619 -4.471 3.855 1.00 0.00 O ATOM 113 CB CYS A 71 2.519 -1.672 2.583 1.00 0.00 C ATOM 114 SG CYS A 71 4.286 -2.039 2.325 1.00 0.00 S ATOM 0 H CYS A 71 0.240 -1.675 3.385 1.00 0.00 H new ATOM 0 HA CYS A 71 1.535 -2.840 1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.274 -0.765 2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.366 -1.453 3.640 1.00 0.00 H new ATOM 0 HG CYS A 71 4.972 -0.936 2.385 1.00 0.00 H new ATOM 119 N LYS A 72 2.638 -4.870 1.896 1.00 0.00 N ATOM 120 CA LYS A 72 2.978 -6.241 2.216 1.00 0.00 C ATOM 121 C LYS A 72 4.286 -6.317 2.995 1.00 0.00 C ATOM 122 O LYS A 72 4.665 -7.382 3.480 1.00 0.00 O ATOM 123 CB LYS A 72 3.087 -7.046 0.925 1.00 0.00 C ATOM 124 CG LYS A 72 1.812 -7.783 0.547 1.00 0.00 C ATOM 125 CD LYS A 72 1.486 -7.598 -0.927 1.00 0.00 C ATOM 126 CE LYS A 72 -0.009 -7.482 -1.156 1.00 0.00 C ATOM 127 NZ LYS A 72 -0.533 -8.608 -1.976 1.00 0.00 N ATOM 0 H LYS A 72 2.985 -4.552 0.991 1.00 0.00 H new ATOM 0 HA LYS A 72 2.192 -6.658 2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.361 -6.374 0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 72 3.896 -7.769 1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 72 1.924 -8.845 0.767 1.00 0.00 H new ATOM 0 HG3 LYS A 72 0.984 -7.417 1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 72 1.983 -6.703 -1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 72 1.878 -8.441 -1.496 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -0.523 -7.462 -0.195 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -0.228 -6.537 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -1.558 -8.492 -2.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.061 -8.612 -2.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -0.347 -9.508 -1.489 1.00 0.00 H new ATOM 141 N THR A 73 4.968 -5.189 3.116 1.00 0.00 N ATOM 142 CA THR A 73 6.255 -5.156 3.793 1.00 0.00 C ATOM 143 C THR A 73 6.115 -4.735 5.253 1.00 0.00 C ATOM 144 O THR A 73 6.483 -5.483 6.160 1.00 0.00 O ATOM 145 CB THR A 73 7.223 -4.205 3.077 1.00 0.00 C ATOM 146 OG1 THR A 73 6.834 -4.063 1.704 1.00 0.00 O ATOM 147 CG2 THR A 73 8.648 -4.729 3.158 1.00 0.00 C ATOM 0 H THR A 73 4.654 -4.288 2.756 1.00 0.00 H new ATOM 0 HA THR A 73 6.656 -6.169 3.764 1.00 0.00 H new ATOM 0 HB THR A 73 7.184 -3.233 3.568 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.161 -3.355 1.626 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.319 -4.040 2.644 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.946 -4.814 4.203 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.703 -5.709 2.685 1.00 0.00 H new ATOM 155 N CYS A 74 5.560 -3.550 5.484 1.00 0.00 N ATOM 156 CA CYS A 74 5.469 -3.011 6.833 1.00 0.00 C ATOM 157 C CYS A 74 4.173 -3.442 7.503 1.00 0.00 C ATOM 158 O CYS A 74 3.993 -3.242 8.706 1.00 0.00 O ATOM 159 CB CYS A 74 5.558 -1.485 6.808 1.00 0.00 C ATOM 160 SG CYS A 74 4.367 -0.683 5.687 1.00 0.00 S ATOM 0 H CYS A 74 5.169 -2.949 4.759 1.00 0.00 H new ATOM 0 HA CYS A 74 6.306 -3.406 7.409 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.400 -1.107 7.818 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.567 -1.196 6.514 1.00 0.00 H new ATOM 0 HG CYS A 74 4.455 -1.218 4.505 1.00 0.00 H new ATOM 165 N SER A 75 3.273 -4.017 6.705 1.00 0.00 N ATOM 166 CA SER A 75 1.942 -4.415 7.163 1.00 0.00 C ATOM 167 C SER A 75 1.123 -3.191 7.557 1.00 0.00 C ATOM 168 O SER A 75 0.113 -3.300 8.253 1.00 0.00 O ATOM 169 CB SER A 75 2.031 -5.403 8.331 1.00 0.00 C ATOM 170 OG SER A 75 3.057 -6.359 8.112 1.00 0.00 O ATOM 0 H SER A 75 3.447 -4.220 5.721 1.00 0.00 H new ATOM 0 HA SER A 75 1.439 -4.917 6.337 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.226 -4.861 9.256 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.075 -5.912 8.455 1.00 0.00 H new ATOM 0 HG SER A 75 3.096 -6.977 8.871 1.00 0.00 H new ATOM 176 N ASN A 76 1.563 -2.030 7.099 1.00 0.00 N ATOM 177 CA ASN A 76 0.852 -0.793 7.347 1.00 0.00 C ATOM 178 C ASN A 76 -0.016 -0.465 6.142 1.00 0.00 C ATOM 179 O ASN A 76 0.404 -0.627 4.994 1.00 0.00 O ATOM 180 CB ASN A 76 1.848 0.339 7.657 1.00 0.00 C ATOM 181 CG ASN A 76 1.628 1.594 6.832 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.778 2.421 7.156 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.400 1.742 5.765 1.00 0.00 N ATOM 0 H ASN A 76 2.416 -1.922 6.550 1.00 0.00 H new ATOM 0 HA ASN A 76 0.205 -0.904 8.217 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.776 0.594 8.714 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.861 -0.024 7.485 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.302 2.568 5.175 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.093 1.030 5.534 1.00 0.00 H new ATOM 190 N VAL A 77 -1.243 -0.057 6.400 1.00 0.00 N ATOM 191 CA VAL A 77 -2.162 0.271 5.330 1.00 0.00 C ATOM 192 C VAL A 77 -1.944 1.710 4.893 1.00 0.00 C ATOM 193 O VAL A 77 -2.019 2.640 5.698 1.00 0.00 O ATOM 194 CB VAL A 77 -3.636 0.025 5.740 1.00 0.00 C ATOM 195 CG1 VAL A 77 -3.812 0.179 7.237 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.598 0.936 4.985 1.00 0.00 C ATOM 0 H VAL A 77 -1.625 0.055 7.339 1.00 0.00 H new ATOM 0 HA VAL A 77 -1.958 -0.390 4.488 1.00 0.00 H new ATOM 0 HB VAL A 77 -3.880 -1.002 5.467 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -4.855 0.002 7.501 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.179 -0.542 7.754 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.529 1.189 7.535 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.620 0.730 5.303 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.355 1.977 5.197 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.508 0.753 3.914 1.00 0.00 H new ATOM 206 N ASN A 78 -1.656 1.871 3.611 1.00 0.00 N ATOM 207 CA ASN A 78 -1.333 3.170 3.045 1.00 0.00 C ATOM 208 C ASN A 78 -2.613 3.959 2.779 1.00 0.00 C ATOM 209 O ASN A 78 -3.645 3.708 3.403 1.00 0.00 O ATOM 210 CB ASN A 78 -0.546 2.985 1.742 1.00 0.00 C ATOM 211 CG ASN A 78 0.957 3.104 1.929 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.533 4.165 1.702 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.601 2.017 2.330 1.00 0.00 N ATOM 0 H ASN A 78 -1.640 1.107 2.936 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.721 3.727 3.755 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.777 2.006 1.321 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.876 3.729 1.017 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.612 2.042 2.461 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.085 1.155 2.508 1.00 0.00 H new ATOM 220 N TRP A 79 -2.557 4.907 1.857 1.00 0.00 N ATOM 221 CA TRP A 79 -3.742 5.639 1.467 1.00 0.00 C ATOM 222 C TRP A 79 -4.634 4.724 0.643 1.00 0.00 C ATOM 223 O TRP A 79 -4.185 3.673 0.177 1.00 0.00 O ATOM 224 CB TRP A 79 -3.353 6.881 0.662 1.00 0.00 C ATOM 225 CG TRP A 79 -4.388 7.965 0.666 1.00 0.00 C ATOM 226 CD1 TRP A 79 -5.389 8.150 1.578 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.516 9.019 -0.291 1.00 0.00 C ATOM 228 NE1 TRP A 79 -6.138 9.248 1.235 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.620 9.801 0.095 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.803 9.377 -1.439 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -6.028 10.917 -0.627 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.208 10.486 -2.154 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.312 11.244 -1.746 1.00 0.00 C ATOM 0 H TRP A 79 -1.705 5.184 1.369 1.00 0.00 H new ATOM 0 HA TRP A 79 -4.283 5.968 2.354 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.422 7.282 1.062 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -3.157 6.585 -0.369 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -5.565 7.525 2.441 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.949 9.595 1.747 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -2.951 8.796 -1.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -6.879 11.504 -0.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -3.665 10.773 -3.042 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.605 12.106 -2.327 1.00 0.00 H new ATOM 244 N ALA A 80 -5.881 5.125 0.454 1.00 0.00 N ATOM 245 CA ALA A 80 -6.840 4.328 -0.299 1.00 0.00 C ATOM 246 C ALA A 80 -6.358 4.057 -1.723 1.00 0.00 C ATOM 247 O ALA A 80 -6.855 3.159 -2.389 1.00 0.00 O ATOM 248 CB ALA A 80 -8.191 5.022 -0.328 1.00 0.00 C ATOM 0 H ALA A 80 -6.256 6.003 0.814 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.938 3.367 0.206 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.899 4.416 -0.894 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.556 5.150 0.691 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.089 5.998 -0.802 1.00 0.00 H new ATOM 254 N ARG A 81 -5.383 4.827 -2.184 1.00 0.00 N ATOM 255 CA ARG A 81 -4.925 4.707 -3.557 1.00 0.00 C ATOM 256 C ARG A 81 -3.482 5.173 -3.705 1.00 0.00 C ATOM 257 O ARG A 81 -3.168 5.972 -4.587 1.00 0.00 O ATOM 258 CB ARG A 81 -5.826 5.540 -4.467 1.00 0.00 C ATOM 259 CG ARG A 81 -6.250 6.852 -3.826 1.00 0.00 C ATOM 260 CD ARG A 81 -7.746 6.875 -3.554 1.00 0.00 C ATOM 261 NE ARG A 81 -8.449 7.793 -4.446 1.00 0.00 N ATOM 262 CZ ARG A 81 -9.386 7.418 -5.317 1.00 0.00 C ATOM 263 NH1 ARG A 81 -9.747 6.144 -5.402 1.00 0.00 N ATOM 264 NH2 ARG A 81 -9.966 8.324 -6.099 1.00 0.00 N ATOM 0 H ARG A 81 -4.899 5.535 -1.632 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.972 3.656 -3.841 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -5.302 5.748 -5.400 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.713 4.961 -4.722 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.706 6.996 -2.892 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.984 7.682 -4.481 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -8.152 5.871 -3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.922 7.169 -2.519 1.00 0.00 H new ATOM 0 HE ARG A 81 -8.208 8.783 -4.400 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.307 5.448 -4.800 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -10.464 5.861 -6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -9.694 9.305 -6.032 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -10.683 8.038 -6.766 1.00 0.00 H new ATOM 278 N ARG A 82 -2.610 4.699 -2.831 1.00 0.00 N ATOM 279 CA ARG A 82 -1.192 5.019 -2.940 1.00 0.00 C ATOM 280 C ARG A 82 -0.556 4.233 -4.077 1.00 0.00 C ATOM 281 O ARG A 82 -0.859 3.059 -4.268 1.00 0.00 O ATOM 282 CB ARG A 82 -0.463 4.706 -1.635 1.00 0.00 C ATOM 283 CG ARG A 82 -0.458 5.860 -0.656 1.00 0.00 C ATOM 284 CD ARG A 82 0.930 6.445 -0.474 1.00 0.00 C ATOM 285 NE ARG A 82 0.882 7.720 0.234 1.00 0.00 N ATOM 286 CZ ARG A 82 1.077 7.853 1.544 1.00 0.00 C ATOM 287 NH1 ARG A 82 1.345 6.793 2.293 1.00 0.00 N ATOM 288 NH2 ARG A 82 1.006 9.050 2.106 1.00 0.00 N ATOM 0 H ARG A 82 -2.853 4.097 -2.044 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.104 6.086 -3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.932 3.842 -1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.566 4.427 -1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -1.136 6.637 -1.009 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.837 5.520 0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.553 5.743 0.080 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.398 6.586 -1.448 1.00 0.00 H new ATOM 0 HE ARG A 82 0.687 8.561 -0.309 1.00 0.00 H new ATOM 0 HH11 ARG A 82 1.403 5.868 1.866 1.00 0.00 H new ATOM 0 HH12 ARG A 82 1.493 6.902 3.296 1.00 0.00 H new ATOM 0 HH21 ARG A 82 0.802 9.870 1.535 1.00 0.00 H new ATOM 0 HH22 ARG A 82 1.155 9.152 3.110 1.00 0.00 H new ATOM 302 N SER A 83 0.311 4.885 -4.834 1.00 0.00 N ATOM 303 CA SER A 83 1.045 4.212 -5.895 1.00 0.00 C ATOM 304 C SER A 83 2.071 3.248 -5.303 1.00 0.00 C ATOM 305 O SER A 83 2.388 2.210 -5.889 1.00 0.00 O ATOM 306 CB SER A 83 1.731 5.245 -6.788 1.00 0.00 C ATOM 307 OG SER A 83 1.034 6.483 -6.757 1.00 0.00 O ATOM 0 H SER A 83 0.524 5.878 -4.735 1.00 0.00 H new ATOM 0 HA SER A 83 0.345 3.636 -6.500 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.759 5.393 -6.457 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.776 4.874 -7.812 1.00 0.00 H new ATOM 0 HG SER A 83 1.491 7.130 -7.334 1.00 0.00 H new ATOM 313 N GLU A 84 2.567 3.599 -4.121 1.00 0.00 N ATOM 314 CA GLU A 84 3.543 2.789 -3.414 1.00 0.00 C ATOM 315 C GLU A 84 3.539 3.155 -1.933 1.00 0.00 C ATOM 316 O GLU A 84 2.908 4.139 -1.538 1.00 0.00 O ATOM 317 CB GLU A 84 4.937 2.987 -4.019 1.00 0.00 C ATOM 318 CG GLU A 84 5.333 4.442 -4.178 1.00 0.00 C ATOM 319 CD GLU A 84 6.100 4.706 -5.458 1.00 0.00 C ATOM 320 OE1 GLU A 84 6.052 3.864 -6.380 1.00 0.00 O ATOM 321 OE2 GLU A 84 6.750 5.768 -5.555 1.00 0.00 O ATOM 0 H GLU A 84 2.302 4.453 -3.630 1.00 0.00 H new ATOM 0 HA GLU A 84 3.276 1.737 -3.515 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.671 2.487 -3.388 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.972 2.502 -4.994 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.436 5.061 -4.163 1.00 0.00 H new ATOM 0 HG3 GLU A 84 5.943 4.743 -3.326 1.00 0.00 H new ATOM 328 N CYS A 85 4.222 2.355 -1.120 1.00 0.00 N ATOM 329 CA CYS A 85 4.294 2.591 0.318 1.00 0.00 C ATOM 330 C CYS A 85 5.053 3.882 0.632 1.00 0.00 C ATOM 331 O CYS A 85 5.902 4.331 -0.145 1.00 0.00 O ATOM 332 CB CYS A 85 4.973 1.401 1.011 1.00 0.00 C ATOM 333 SG CYS A 85 5.116 1.544 2.824 1.00 0.00 S ATOM 0 H CYS A 85 4.737 1.533 -1.435 1.00 0.00 H new ATOM 0 HA CYS A 85 3.277 2.698 0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.414 0.495 0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.971 1.277 0.591 1.00 0.00 H new ATOM 0 HG CYS A 85 4.172 0.852 3.390 1.00 0.00 H new ATOM 338 N ASN A 86 4.736 4.472 1.773 1.00 0.00 N ATOM 339 CA ASN A 86 5.443 5.651 2.254 1.00 0.00 C ATOM 340 C ASN A 86 6.629 5.237 3.114 1.00 0.00 C ATOM 341 O ASN A 86 7.551 6.019 3.340 1.00 0.00 O ATOM 342 CB ASN A 86 4.509 6.550 3.070 1.00 0.00 C ATOM 343 CG ASN A 86 3.929 5.845 4.286 1.00 0.00 C ATOM 344 OD1 ASN A 86 2.897 5.180 4.197 1.00 0.00 O ATOM 345 ND2 ASN A 86 4.580 5.982 5.431 1.00 0.00 N ATOM 0 H ASN A 86 3.988 4.152 2.388 1.00 0.00 H new ATOM 0 HA ASN A 86 5.800 6.209 1.388 1.00 0.00 H new ATOM 0 HB2 ASN A 86 5.056 7.435 3.395 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.695 6.895 2.432 1.00 0.00 H new ATOM 0 HD21 ASN A 86 4.229 5.529 6.275 1.00 0.00 H new ATOM 0 HD22 ASN A 86 5.433 6.541 5.469 1.00 0.00 H new ATOM 352 N MET A 87 6.603 4.003 3.588 1.00 0.00 N ATOM 353 CA MET A 87 7.640 3.509 4.476 1.00 0.00 C ATOM 354 C MET A 87 8.641 2.668 3.703 1.00 0.00 C ATOM 355 O MET A 87 9.826 2.991 3.645 1.00 0.00 O ATOM 356 CB MET A 87 7.020 2.683 5.603 1.00 0.00 C ATOM 357 CG MET A 87 7.565 3.018 6.981 1.00 0.00 C ATOM 358 SD MET A 87 7.465 1.622 8.117 1.00 0.00 S ATOM 359 CE MET A 87 6.193 2.196 9.238 1.00 0.00 C ATOM 0 H MET A 87 5.873 3.324 3.372 1.00 0.00 H new ATOM 0 HA MET A 87 8.162 4.362 4.910 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.941 2.837 5.602 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.191 1.625 5.402 1.00 0.00 H new ATOM 0 HG2 MET A 87 8.604 3.336 6.891 1.00 0.00 H new ATOM 0 HG3 MET A 87 7.009 3.860 7.394 1.00 0.00 H new ATOM 0 HE1 MET A 87 6.014 1.441 10.003 1.00 0.00 H new ATOM 0 HE2 MET A 87 6.517 3.123 9.712 1.00 0.00 H new ATOM 0 HE3 MET A 87 5.272 2.375 8.683 1.00 0.00 H new ATOM 369 N CYS A 88 8.150 1.604 3.094 1.00 0.00 N ATOM 370 CA CYS A 88 8.997 0.696 2.342 1.00 0.00 C ATOM 371 C CYS A 88 9.148 1.168 0.906 1.00 0.00 C ATOM 372 O CYS A 88 10.139 0.863 0.243 1.00 0.00 O ATOM 373 CB CYS A 88 8.399 -0.705 2.362 1.00 0.00 C ATOM 374 SG CYS A 88 7.533 -1.116 3.907 1.00 0.00 S ATOM 0 H CYS A 88 7.163 1.346 3.106 1.00 0.00 H new ATOM 0 HA CYS A 88 9.982 0.677 2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.702 -0.804 1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.195 -1.431 2.199 1.00 0.00 H new ATOM 0 HG CYS A 88 6.345 -1.567 3.632 1.00 0.00 H new ATOM 379 N ASN A 89 8.148 1.909 0.446 1.00 0.00 N ATOM 380 CA ASN A 89 8.074 2.377 -0.937 1.00 0.00 C ATOM 381 C ASN A 89 7.819 1.209 -1.877 1.00 0.00 C ATOM 382 O ASN A 89 8.184 1.243 -3.052 1.00 0.00 O ATOM 383 CB ASN A 89 9.341 3.134 -1.352 1.00 0.00 C ATOM 384 CG ASN A 89 9.049 4.273 -2.308 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.698 4.405 -3.349 1.00 0.00 O ATOM 386 ND2 ASN A 89 8.081 5.108 -1.963 1.00 0.00 N ATOM 0 H ASN A 89 7.360 2.205 1.023 1.00 0.00 H new ATOM 0 HA ASN A 89 7.240 3.076 -1.004 1.00 0.00 H new ATOM 0 HB2 ASN A 89 9.833 3.527 -0.463 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.038 2.440 -1.821 1.00 0.00 H new ATOM 0 HD21 ASN A 89 7.848 5.896 -2.567 1.00 0.00 H new ATOM 0 HD22 ASN A 89 7.568 4.963 -1.093 1.00 0.00 H new ATOM 393 N THR A 90 7.202 0.168 -1.333 1.00 0.00 N ATOM 394 CA THR A 90 6.774 -0.973 -2.114 1.00 0.00 C ATOM 395 C THR A 90 5.737 -0.550 -3.141 1.00 0.00 C ATOM 396 O THR A 90 4.727 0.050 -2.776 1.00 0.00 O ATOM 397 CB THR A 90 6.143 -2.044 -1.207 1.00 0.00 C ATOM 398 OG1 THR A 90 6.330 -1.693 0.171 1.00 0.00 O ATOM 399 CG2 THR A 90 6.739 -3.416 -1.478 1.00 0.00 C ATOM 0 H THR A 90 6.987 0.096 -0.339 1.00 0.00 H new ATOM 0 HA THR A 90 7.652 -1.382 -2.614 1.00 0.00 H new ATOM 0 HB THR A 90 5.077 -2.088 -1.428 1.00 0.00 H new ATOM 0 HG1 THR A 90 5.460 -1.656 0.620 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.273 -4.151 -0.822 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.560 -3.692 -2.517 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.812 -3.390 -1.290 1.00 0.00 H new ATOM 407 N PRO A 91 5.975 -0.826 -4.432 1.00 0.00 N ATOM 408 CA PRO A 91 4.975 -0.589 -5.470 1.00 0.00 C ATOM 409 C PRO A 91 3.694 -1.338 -5.145 1.00 0.00 C ATOM 410 O PRO A 91 3.746 -2.527 -4.822 1.00 0.00 O ATOM 411 CB PRO A 91 5.627 -1.142 -6.741 1.00 0.00 C ATOM 412 CG PRO A 91 7.089 -1.129 -6.456 1.00 0.00 C ATOM 413 CD PRO A 91 7.225 -1.378 -4.979 1.00 0.00 C ATOM 0 HA PRO A 91 4.699 0.461 -5.568 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.276 -2.150 -6.959 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.388 -0.527 -7.608 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.605 -1.898 -7.031 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.532 -0.172 -6.733 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.328 -2.440 -4.757 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.101 -0.879 -4.565 1.00 0.00 H new ATOM 421 N LYS A 92 2.570 -0.618 -5.233 1.00 0.00 N ATOM 422 CA LYS A 92 1.259 -1.088 -4.769 1.00 0.00 C ATOM 423 C LYS A 92 1.088 -2.599 -4.835 1.00 0.00 C ATOM 424 O LYS A 92 0.856 -3.247 -3.814 1.00 0.00 O ATOM 425 CB LYS A 92 0.137 -0.424 -5.560 1.00 0.00 C ATOM 426 CG LYS A 92 -1.180 -0.452 -4.817 1.00 0.00 C ATOM 427 CD LYS A 92 -2.313 0.106 -5.646 1.00 0.00 C ATOM 428 CE LYS A 92 -3.610 -0.613 -5.338 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.759 -0.022 -6.064 1.00 0.00 N ATOM 0 H LYS A 92 2.545 0.320 -5.634 1.00 0.00 H new ATOM 0 HA LYS A 92 1.205 -0.804 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.409 0.609 -5.775 1.00 0.00 H new ATOM 0 HB3 LYS A 92 0.022 -0.930 -6.519 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.412 -1.478 -4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.088 0.123 -3.896 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.426 1.171 -5.445 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.079 0.005 -6.706 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -3.514 -1.665 -5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.800 -0.574 -4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.626 -0.544 -5.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.868 0.975 -5.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.590 -0.082 -7.088 1.00 0.00 H new ATOM 443 N TYR A 93 1.197 -3.159 -6.027 1.00 0.00 N ATOM 444 CA TYR A 93 1.027 -4.588 -6.185 1.00 0.00 C ATOM 445 C TYR A 93 2.263 -5.218 -6.799 1.00 0.00 C ATOM 446 O TYR A 93 2.260 -5.640 -7.955 1.00 0.00 O ATOM 447 CB TYR A 93 -0.218 -4.898 -7.015 1.00 0.00 C ATOM 448 CG TYR A 93 -1.488 -4.887 -6.189 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.506 -5.412 -4.898 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.664 -4.348 -6.692 1.00 0.00 C ATOM 451 CE1 TYR A 93 -2.661 -5.396 -4.138 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.824 -4.330 -5.938 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.818 -4.855 -4.662 1.00 0.00 C ATOM 454 OH TYR A 93 -4.970 -4.836 -3.906 1.00 0.00 O ATOM 0 H TYR A 93 1.400 -2.652 -6.888 1.00 0.00 H new ATOM 0 HA TYR A 93 0.888 -5.023 -5.195 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.306 -4.167 -7.819 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.103 -5.875 -7.484 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.604 -5.838 -4.485 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.674 -3.935 -7.690 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.658 -5.805 -3.138 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.730 -3.907 -6.346 1.00 0.00 H new ATOM 0 HH TYR A 93 -5.693 -4.420 -4.421 1.00 0.00 H new