USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 237 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 73 THR OG1 : rot 83:sc= 0.97 USER MOD Set 1.2: A 90 THR OG1 : rot 129:sc= -0.689! USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 112:sc= 1.3 USER MOD Single : A 67 ASN : amide:sc= -0.121 K(o=-0.12,f=-1.6!) USER MOD Single : A 70 GLN : amide:sc= -0.0602 X(o=-0.06,f=0) USER MOD Single : A 72 LYS NZ :NH3+ -163:sc=-0.00949 (180deg=-0.165) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= 0.949 K(o=0.95,f=-0.73) USER MOD Single : A 78 ASN : amide:sc= -0.926 K(o=-0.93,f=-4.5!) USER MOD Single : A 83 SER OG : rot 72:sc= 1.3 USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= 0 X(o=0,f=-0.0052) 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 Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -7.601 -3.171 4.051 1.00 0.00 N ATOM 2 CA GLY A 63 -6.808 -3.721 2.926 1.00 0.00 C ATOM 3 C GLY A 63 -7.358 -5.040 2.420 1.00 0.00 C ATOM 4 O GLY A 63 -6.598 -5.939 2.064 1.00 0.00 O ATOM 0 HA2 GLY A 63 -6.793 -3.000 2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -5.776 -3.860 3.247 1.00 0.00 H new ATOM 10 N SER A 64 -8.678 -5.173 2.417 1.00 0.00 N ATOM 11 CA SER A 64 -9.327 -6.348 1.853 1.00 0.00 C ATOM 12 C SER A 64 -10.378 -5.925 0.831 1.00 0.00 C ATOM 13 O SER A 64 -11.012 -6.761 0.180 1.00 0.00 O ATOM 14 CB SER A 64 -9.963 -7.182 2.963 1.00 0.00 C ATOM 15 OG SER A 64 -9.125 -7.218 4.109 1.00 0.00 O ATOM 0 H SER A 64 -9.321 -4.480 2.800 1.00 0.00 H new ATOM 0 HA SER A 64 -8.578 -6.959 1.349 1.00 0.00 H new ATOM 0 HB2 SER A 64 -10.933 -6.762 3.229 1.00 0.00 H new ATOM 0 HB3 SER A 64 -10.142 -8.196 2.605 1.00 0.00 H new ATOM 0 HG SER A 64 -9.551 -7.756 4.809 1.00 0.00 H new ATOM 21 N SER A 65 -10.556 -4.618 0.707 1.00 0.00 N ATOM 22 CA SER A 65 -11.454 -4.046 -0.276 1.00 0.00 C ATOM 23 C SER A 65 -10.646 -3.505 -1.447 1.00 0.00 C ATOM 24 O SER A 65 -9.524 -3.035 -1.260 1.00 0.00 O ATOM 25 CB SER A 65 -12.265 -2.918 0.363 1.00 0.00 C ATOM 26 OG SER A 65 -11.810 -2.647 1.683 1.00 0.00 O ATOM 0 H SER A 65 -10.080 -3.927 1.287 1.00 0.00 H new ATOM 0 HA SER A 65 -12.137 -4.815 -0.636 1.00 0.00 H new ATOM 0 HB2 SER A 65 -12.184 -2.017 -0.245 1.00 0.00 H new ATOM 0 HB3 SER A 65 -13.320 -3.192 0.387 1.00 0.00 H new ATOM 0 HG SER A 65 -11.390 -1.762 1.709 1.00 0.00 H new ATOM 32 N ALA A 66 -11.208 -3.572 -2.645 1.00 0.00 N ATOM 33 CA ALA A 66 -10.534 -3.062 -3.830 1.00 0.00 C ATOM 34 C ALA A 66 -10.574 -1.533 -3.877 1.00 0.00 C ATOM 35 O ALA A 66 -11.160 -0.932 -4.780 1.00 0.00 O ATOM 36 CB ALA A 66 -11.150 -3.663 -5.081 1.00 0.00 C ATOM 0 H ALA A 66 -12.128 -3.974 -2.822 1.00 0.00 H new ATOM 0 HA ALA A 66 -9.486 -3.358 -3.783 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -10.638 -3.274 -5.961 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -11.048 -4.748 -5.051 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -12.206 -3.399 -5.129 1.00 0.00 H new ATOM 42 N ASN A 67 -9.955 -0.921 -2.883 1.00 0.00 N ATOM 43 CA ASN A 67 -9.803 0.525 -2.815 1.00 0.00 C ATOM 44 C ASN A 67 -8.654 0.850 -1.877 1.00 0.00 C ATOM 45 O ASN A 67 -7.590 1.289 -2.315 1.00 0.00 O ATOM 46 CB ASN A 67 -11.094 1.212 -2.347 1.00 0.00 C ATOM 47 CG ASN A 67 -11.175 2.657 -2.808 1.00 0.00 C ATOM 48 OD1 ASN A 67 -10.671 3.010 -3.875 1.00 0.00 O ATOM 49 ND2 ASN A 67 -11.808 3.507 -2.013 1.00 0.00 N ATOM 0 H ASN A 67 -9.540 -1.416 -2.093 1.00 0.00 H new ATOM 0 HA ASN A 67 -9.588 0.904 -3.814 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -11.955 0.662 -2.728 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -11.149 1.176 -1.259 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -11.890 4.489 -2.278 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -12.214 3.180 -1.136 1.00 0.00 H new ATOM 56 N ASP A 68 -8.852 0.588 -0.591 1.00 0.00 N ATOM 57 CA ASP A 68 -7.784 0.749 0.383 1.00 0.00 C ATOM 58 C ASP A 68 -6.910 -0.497 0.383 1.00 0.00 C ATOM 59 O ASP A 68 -7.400 -1.620 0.520 1.00 0.00 O ATOM 60 CB ASP A 68 -8.336 1.022 1.797 1.00 0.00 C ATOM 61 CG ASP A 68 -8.956 -0.202 2.460 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.997 -0.694 1.967 1.00 0.00 O ATOM 63 OD2 ASP A 68 -8.412 -0.671 3.489 1.00 0.00 O ATOM 0 H ASP A 68 -9.738 0.265 -0.201 1.00 0.00 H new ATOM 0 HA ASP A 68 -7.187 1.616 0.098 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.528 1.395 2.427 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -9.085 1.811 1.739 1.00 0.00 H new ATOM 68 N TRP A 69 -5.622 -0.304 0.196 1.00 0.00 N ATOM 69 CA TRP A 69 -4.699 -1.416 0.157 1.00 0.00 C ATOM 70 C TRP A 69 -3.732 -1.339 1.324 1.00 0.00 C ATOM 71 O TRP A 69 -3.606 -0.301 1.975 1.00 0.00 O ATOM 72 CB TRP A 69 -3.940 -1.440 -1.170 1.00 0.00 C ATOM 73 CG TRP A 69 -3.093 -0.228 -1.404 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.516 1.004 -1.814 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.675 -0.134 -1.243 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.447 1.854 -1.921 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.304 1.179 -1.575 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.683 -1.036 -0.852 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.019 1.614 -1.526 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.627 -0.605 -0.804 1.00 0.00 C ATOM 81 CH2 TRP A 69 0.968 0.710 -1.139 1.00 0.00 C ATOM 0 H TRP A 69 -5.191 0.612 0.069 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.269 -2.341 0.240 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.306 -2.326 -1.199 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.657 -1.534 -1.986 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.542 1.269 -2.023 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.493 2.831 -2.211 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -0.937 -2.053 -0.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.285 2.628 -1.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.402 -1.294 -0.503 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.002 1.017 -1.091 1.00 0.00 H new ATOM 92 N GLN A 70 -3.050 -2.435 1.574 1.00 0.00 N ATOM 93 CA GLN A 70 -2.142 -2.529 2.687 1.00 0.00 C ATOM 94 C GLN A 70 -0.810 -3.073 2.210 1.00 0.00 C ATOM 95 O GLN A 70 -0.761 -4.034 1.439 1.00 0.00 O ATOM 96 CB GLN A 70 -2.735 -3.429 3.770 1.00 0.00 C ATOM 97 CG GLN A 70 -1.949 -3.424 5.063 1.00 0.00 C ATOM 98 CD GLN A 70 -2.264 -4.620 5.932 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.796 -4.475 7.032 1.00 0.00 O ATOM 100 NE2 GLN A 70 -1.953 -5.810 5.446 1.00 0.00 N ATOM 0 H GLN A 70 -3.112 -3.283 1.010 1.00 0.00 H new ATOM 0 HA GLN A 70 -1.985 -1.538 3.113 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.757 -3.110 3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.789 -4.450 3.392 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.883 -3.413 4.837 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -2.167 -2.510 5.615 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -1.513 -5.887 4.529 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -2.154 -6.651 5.988 1.00 0.00 H new ATOM 109 N CYS A 71 0.257 -2.438 2.656 1.00 0.00 N ATOM 110 CA CYS A 71 1.601 -2.816 2.279 1.00 0.00 C ATOM 111 C CYS A 71 1.898 -4.245 2.694 1.00 0.00 C ATOM 112 O CYS A 71 1.456 -4.712 3.746 1.00 0.00 O ATOM 113 CB CYS A 71 2.570 -1.851 2.936 1.00 0.00 C ATOM 114 SG CYS A 71 4.318 -1.996 2.437 1.00 0.00 S ATOM 0 H CYS A 71 0.213 -1.642 3.293 1.00 0.00 H new ATOM 0 HA CYS A 71 1.707 -2.766 1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.237 -0.835 2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.510 -1.988 4.016 1.00 0.00 H new ATOM 119 N LYS A 72 2.655 -4.929 1.865 1.00 0.00 N ATOM 120 CA LYS A 72 2.991 -6.310 2.116 1.00 0.00 C ATOM 121 C LYS A 72 4.228 -6.391 2.997 1.00 0.00 C ATOM 122 O LYS A 72 4.508 -7.425 3.604 1.00 0.00 O ATOM 123 CB LYS A 72 3.220 -7.038 0.795 1.00 0.00 C ATOM 124 CG LYS A 72 2.245 -8.176 0.554 1.00 0.00 C ATOM 125 CD LYS A 72 2.250 -8.617 -0.900 1.00 0.00 C ATOM 126 CE LYS A 72 1.658 -10.007 -1.060 1.00 0.00 C ATOM 127 NZ LYS A 72 2.569 -11.058 -0.542 1.00 0.00 N ATOM 0 H LYS A 72 3.051 -4.547 1.006 1.00 0.00 H new ATOM 0 HA LYS A 72 2.164 -6.793 2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.141 -6.323 -0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.237 -7.431 0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.505 -9.021 1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 72 1.240 -7.861 0.836 1.00 0.00 H new ATOM 0 HD2 LYS A 72 1.681 -7.906 -1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.271 -8.609 -1.281 1.00 0.00 H new ATOM 0 HE2 LYS A 72 0.706 -10.059 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 72 1.449 -10.194 -2.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 2.280 -11.984 -0.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 3.543 -10.852 -0.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 2.523 -11.076 0.497 1.00 0.00 H new ATOM 141 N THR A 73 4.949 -5.282 3.077 1.00 0.00 N ATOM 142 CA THR A 73 6.180 -5.226 3.840 1.00 0.00 C ATOM 143 C THR A 73 5.929 -4.804 5.287 1.00 0.00 C ATOM 144 O THR A 73 6.146 -5.590 6.208 1.00 0.00 O ATOM 145 CB THR A 73 7.183 -4.268 3.183 1.00 0.00 C ATOM 146 OG1 THR A 73 6.775 -3.999 1.837 1.00 0.00 O ATOM 147 CG2 THR A 73 8.576 -4.868 3.186 1.00 0.00 C ATOM 0 H THR A 73 4.698 -4.406 2.619 1.00 0.00 H new ATOM 0 HA THR A 73 6.600 -6.232 3.849 1.00 0.00 H new ATOM 0 HB THR A 73 7.205 -3.339 3.752 1.00 0.00 H new ATOM 0 HG1 THR A 73 6.097 -3.291 1.836 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.272 -4.174 2.716 1.00 0.00 H new ATOM 0 HG22 THR A 73 8.889 -5.056 4.213 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.569 -5.806 2.631 1.00 0.00 H new ATOM 155 N CYS A 74 5.450 -3.578 5.491 1.00 0.00 N ATOM 156 CA CYS A 74 5.241 -3.070 6.842 1.00 0.00 C ATOM 157 C CYS A 74 3.865 -3.466 7.365 1.00 0.00 C ATOM 158 O CYS A 74 3.593 -3.361 8.563 1.00 0.00 O ATOM 159 CB CYS A 74 5.414 -1.544 6.888 1.00 0.00 C ATOM 160 SG CYS A 74 4.324 -0.610 5.763 1.00 0.00 S ATOM 0 H CYS A 74 5.202 -2.926 4.747 1.00 0.00 H new ATOM 0 HA CYS A 74 5.996 -3.519 7.488 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.235 -1.204 7.908 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.450 -1.304 6.649 1.00 0.00 H new ATOM 165 N SER A 75 3.006 -3.921 6.453 1.00 0.00 N ATOM 166 CA SER A 75 1.635 -4.306 6.786 1.00 0.00 C ATOM 167 C SER A 75 0.836 -3.101 7.271 1.00 0.00 C ATOM 168 O SER A 75 -0.189 -3.243 7.934 1.00 0.00 O ATOM 169 CB SER A 75 1.621 -5.424 7.832 1.00 0.00 C ATOM 170 OG SER A 75 2.444 -6.506 7.424 1.00 0.00 O ATOM 0 H SER A 75 3.240 -4.033 5.466 1.00 0.00 H new ATOM 0 HA SER A 75 1.161 -4.685 5.880 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.970 -5.037 8.789 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.600 -5.774 7.983 1.00 0.00 H new ATOM 0 HG SER A 75 2.423 -7.209 8.107 1.00 0.00 H new ATOM 176 N ASN A 76 1.315 -1.915 6.931 1.00 0.00 N ATOM 177 CA ASN A 76 0.606 -0.689 7.241 1.00 0.00 C ATOM 178 C ASN A 76 -0.128 -0.204 5.995 1.00 0.00 C ATOM 179 O ASN A 76 0.419 -0.225 4.889 1.00 0.00 O ATOM 180 CB ASN A 76 1.583 0.373 7.788 1.00 0.00 C ATOM 181 CG ASN A 76 1.626 1.660 6.977 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.872 2.600 7.231 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.530 1.717 6.015 1.00 0.00 N ATOM 0 H ASN A 76 2.197 -1.778 6.438 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.133 -0.874 8.021 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.304 0.613 8.814 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.585 -0.055 7.822 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.622 2.562 5.451 1.00 0.00 H new ATOM 0 HD22 ASN A 76 3.136 0.916 5.836 1.00 0.00 H new ATOM 190 N VAL A 77 -1.384 0.176 6.159 1.00 0.00 N ATOM 191 CA VAL A 77 -2.165 0.677 5.043 1.00 0.00 C ATOM 192 C VAL A 77 -1.811 2.136 4.785 1.00 0.00 C ATOM 193 O VAL A 77 -1.856 2.971 5.691 1.00 0.00 O ATOM 194 CB VAL A 77 -3.691 0.504 5.277 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.026 0.503 6.758 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.499 1.571 4.547 1.00 0.00 C ATOM 0 H VAL A 77 -1.881 0.147 7.049 1.00 0.00 H new ATOM 0 HA VAL A 77 -1.916 0.088 4.161 1.00 0.00 H new ATOM 0 HB VAL A 77 -3.968 -0.466 4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.101 0.380 6.888 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.505 -0.319 7.248 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.712 1.448 7.203 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.561 1.416 4.736 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.207 2.558 4.906 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.307 1.504 3.476 1.00 0.00 H new ATOM 206 N ASN A 78 -1.432 2.427 3.552 1.00 0.00 N ATOM 207 CA ASN A 78 -1.019 3.770 3.173 1.00 0.00 C ATOM 208 C ASN A 78 -2.253 4.647 2.948 1.00 0.00 C ATOM 209 O ASN A 78 -3.071 4.825 3.851 1.00 0.00 O ATOM 210 CB ASN A 78 -0.154 3.709 1.907 1.00 0.00 C ATOM 211 CG ASN A 78 1.338 3.713 2.205 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.992 4.755 2.145 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.888 2.546 2.515 1.00 0.00 N ATOM 0 H ASN A 78 -1.401 1.748 2.792 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.426 4.209 3.975 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.404 2.809 1.346 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.394 4.559 1.269 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.887 2.490 2.714 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.312 1.705 2.554 1.00 0.00 H new ATOM 220 N TRP A 79 -2.396 5.188 1.750 1.00 0.00 N ATOM 221 CA TRP A 79 -3.592 5.922 1.397 1.00 0.00 C ATOM 222 C TRP A 79 -4.596 4.947 0.800 1.00 0.00 C ATOM 223 O TRP A 79 -4.220 3.846 0.393 1.00 0.00 O ATOM 224 CB TRP A 79 -3.256 7.033 0.400 1.00 0.00 C ATOM 225 CG TRP A 79 -4.279 8.121 0.337 1.00 0.00 C ATOM 226 CD1 TRP A 79 -5.028 8.603 1.372 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.666 8.864 -0.822 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.867 9.591 0.921 1.00 0.00 N ATOM 229 CE2 TRP A 79 -5.659 9.773 -0.420 1.00 0.00 C ATOM 230 CE3 TRP A 79 -4.271 8.848 -2.161 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -6.262 10.657 -1.309 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.869 9.728 -3.042 1.00 0.00 C ATOM 233 CH2 TRP A 79 -5.855 10.621 -2.613 1.00 0.00 C ATOM 0 H TRP A 79 -1.698 5.131 1.009 1.00 0.00 H new ATOM 0 HA TRP A 79 -4.020 6.390 2.284 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -2.293 7.468 0.667 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -3.144 6.596 -0.592 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.969 8.258 2.394 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -6.537 10.106 1.492 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.512 8.160 -2.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -7.025 11.347 -0.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -4.570 9.726 -4.080 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -6.304 11.296 -3.326 1.00 0.00 H new ATOM 244 N ALA A 80 -5.854 5.355 0.723 1.00 0.00 N ATOM 245 CA ALA A 80 -6.916 4.494 0.204 1.00 0.00 C ATOM 246 C ALA A 80 -6.828 4.349 -1.314 1.00 0.00 C ATOM 247 O ALA A 80 -7.815 4.019 -1.970 1.00 0.00 O ATOM 248 CB ALA A 80 -8.278 5.040 0.609 1.00 0.00 C ATOM 0 H ALA A 80 -6.169 6.280 1.014 1.00 0.00 H new ATOM 0 HA ALA A 80 -6.787 3.502 0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -9.061 4.391 0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.347 5.076 1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.402 6.044 0.204 1.00 0.00 H new ATOM 254 N ARG A 81 -5.638 4.619 -1.857 1.00 0.00 N ATOM 255 CA ARG A 81 -5.368 4.481 -3.283 1.00 0.00 C ATOM 256 C ARG A 81 -3.943 4.933 -3.606 1.00 0.00 C ATOM 257 O ARG A 81 -3.670 5.418 -4.705 1.00 0.00 O ATOM 258 CB ARG A 81 -6.351 5.311 -4.107 1.00 0.00 C ATOM 259 CG ARG A 81 -6.396 6.767 -3.686 1.00 0.00 C ATOM 260 CD ARG A 81 -7.711 7.418 -4.072 1.00 0.00 C ATOM 261 NE ARG A 81 -7.669 7.950 -5.434 1.00 0.00 N ATOM 262 CZ ARG A 81 -8.519 7.608 -6.404 1.00 0.00 C ATOM 263 NH1 ARG A 81 -9.506 6.751 -6.167 1.00 0.00 N ATOM 264 NH2 ARG A 81 -8.384 8.128 -7.616 1.00 0.00 N ATOM 0 H ARG A 81 -4.835 4.940 -1.315 1.00 0.00 H new ATOM 0 HA ARG A 81 -5.484 3.428 -3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -6.075 5.251 -5.160 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -7.348 4.881 -4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -6.256 6.839 -2.607 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -5.571 7.307 -4.151 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -8.517 6.688 -3.990 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -7.938 8.223 -3.373 1.00 0.00 H new ATOM 0 HE ARG A 81 -6.941 8.628 -5.657 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -9.619 6.348 -5.237 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -10.151 6.496 -6.915 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -7.631 8.789 -7.806 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -9.033 7.867 -8.358 1.00 0.00 H new ATOM 278 N ARG A 82 -3.037 4.796 -2.640 1.00 0.00 N ATOM 279 CA ARG A 82 -1.642 5.190 -2.851 1.00 0.00 C ATOM 280 C ARG A 82 -1.012 4.321 -3.935 1.00 0.00 C ATOM 281 O ARG A 82 -1.456 3.197 -4.172 1.00 0.00 O ATOM 282 CB ARG A 82 -0.834 5.073 -1.552 1.00 0.00 C ATOM 283 CG ARG A 82 -0.362 6.411 -0.995 1.00 0.00 C ATOM 284 CD ARG A 82 1.144 6.431 -0.775 1.00 0.00 C ATOM 285 NE ARG A 82 1.803 7.501 -1.524 1.00 0.00 N ATOM 286 CZ ARG A 82 3.126 7.649 -1.608 1.00 0.00 C ATOM 287 NH1 ARG A 82 3.936 6.770 -1.032 1.00 0.00 N ATOM 288 NH2 ARG A 82 3.634 8.668 -2.286 1.00 0.00 N ATOM 0 H ARG A 82 -3.238 4.420 -1.713 1.00 0.00 H new ATOM 0 HA ARG A 82 -1.628 6.232 -3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -1.444 4.573 -0.800 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.034 4.439 -1.732 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.640 7.210 -1.683 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.870 6.612 -0.052 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.352 6.554 0.288 1.00 0.00 H new ATOM 0 HD3 ARG A 82 1.565 5.471 -1.073 1.00 0.00 H new ATOM 0 HE ARG A 82 1.214 8.176 -2.012 1.00 0.00 H new ATOM 0 HH11 ARG A 82 3.548 5.977 -0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 82 4.947 6.888 -1.099 1.00 0.00 H new ATOM 0 HH21 ARG A 82 3.014 9.337 -2.742 1.00 0.00 H new ATOM 0 HH22 ARG A 82 4.645 8.783 -2.352 1.00 0.00 H new ATOM 302 N SER A 83 0.004 4.842 -4.598 1.00 0.00 N ATOM 303 CA SER A 83 0.676 4.103 -5.656 1.00 0.00 C ATOM 304 C SER A 83 1.766 3.201 -5.088 1.00 0.00 C ATOM 305 O SER A 83 2.100 2.169 -5.672 1.00 0.00 O ATOM 306 CB SER A 83 1.274 5.080 -6.664 1.00 0.00 C ATOM 307 OG SER A 83 1.630 6.300 -6.033 1.00 0.00 O ATOM 0 H SER A 83 0.383 5.773 -4.424 1.00 0.00 H new ATOM 0 HA SER A 83 -0.058 3.470 -6.155 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.154 4.636 -7.130 1.00 0.00 H new ATOM 0 HB3 SER A 83 0.555 5.273 -7.460 1.00 0.00 H new ATOM 0 HG SER A 83 2.419 6.159 -5.470 1.00 0.00 H new ATOM 313 N GLU A 84 2.317 3.598 -3.949 1.00 0.00 N ATOM 314 CA GLU A 84 3.397 2.855 -3.319 1.00 0.00 C ATOM 315 C GLU A 84 3.464 3.176 -1.824 1.00 0.00 C ATOM 316 O GLU A 84 2.811 4.107 -1.356 1.00 0.00 O ATOM 317 CB GLU A 84 4.728 3.186 -4.014 1.00 0.00 C ATOM 318 CG GLU A 84 5.441 4.404 -3.448 1.00 0.00 C ATOM 319 CD GLU A 84 5.082 5.706 -4.147 1.00 0.00 C ATOM 320 OE1 GLU A 84 4.037 5.771 -4.828 1.00 0.00 O ATOM 321 OE2 GLU A 84 5.853 6.679 -4.002 1.00 0.00 O ATOM 0 H GLU A 84 2.031 4.435 -3.441 1.00 0.00 H new ATOM 0 HA GLU A 84 3.207 1.787 -3.424 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.390 2.323 -3.937 1.00 0.00 H new ATOM 0 HB3 GLU A 84 4.540 3.350 -5.075 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.202 4.494 -2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.518 4.249 -3.520 1.00 0.00 H new ATOM 328 N CYS A 85 4.233 2.397 -1.073 1.00 0.00 N ATOM 329 CA CYS A 85 4.407 2.645 0.353 1.00 0.00 C ATOM 330 C CYS A 85 5.377 3.802 0.577 1.00 0.00 C ATOM 331 O CYS A 85 6.359 3.956 -0.150 1.00 0.00 O ATOM 332 CB CYS A 85 4.922 1.386 1.065 1.00 0.00 C ATOM 333 SG CYS A 85 5.189 1.584 2.861 1.00 0.00 S ATOM 0 H CYS A 85 4.745 1.589 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 85 3.436 2.910 0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.210 0.576 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.861 1.081 0.603 1.00 0.00 H new ATOM 338 N ASN A 86 5.091 4.621 1.576 1.00 0.00 N ATOM 339 CA ASN A 86 5.988 5.707 1.949 1.00 0.00 C ATOM 340 C ASN A 86 7.019 5.230 2.971 1.00 0.00 C ATOM 341 O ASN A 86 7.957 5.954 3.308 1.00 0.00 O ATOM 342 CB ASN A 86 5.187 6.894 2.503 1.00 0.00 C ATOM 343 CG ASN A 86 5.099 6.906 4.021 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.377 6.110 4.623 1.00 0.00 O ATOM 345 ND2 ASN A 86 5.835 7.811 4.648 1.00 0.00 N ATOM 0 H ASN A 86 4.246 4.556 2.144 1.00 0.00 H new ATOM 0 HA ASN A 86 6.521 6.035 1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 86 5.647 7.823 2.166 1.00 0.00 H new ATOM 0 HB3 ASN A 86 4.179 6.868 2.088 1.00 0.00 H new ATOM 0 HD21 ASN A 86 5.817 7.867 5.666 1.00 0.00 H new ATOM 0 HD22 ASN A 86 6.420 8.452 4.113 1.00 0.00 H new ATOM 352 N MET A 87 6.848 4.006 3.456 1.00 0.00 N ATOM 353 CA MET A 87 7.740 3.460 4.471 1.00 0.00 C ATOM 354 C MET A 87 8.721 2.463 3.864 1.00 0.00 C ATOM 355 O MET A 87 9.920 2.508 4.152 1.00 0.00 O ATOM 356 CB MET A 87 6.938 2.792 5.592 1.00 0.00 C ATOM 357 CG MET A 87 7.277 3.315 6.979 1.00 0.00 C ATOM 358 SD MET A 87 7.136 2.043 8.253 1.00 0.00 S ATOM 359 CE MET A 87 5.360 1.991 8.486 1.00 0.00 C ATOM 0 H MET A 87 6.102 3.375 3.164 1.00 0.00 H new ATOM 0 HA MET A 87 8.310 4.289 4.891 1.00 0.00 H new ATOM 0 HB2 MET A 87 5.875 2.943 5.406 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.117 1.717 5.564 1.00 0.00 H new ATOM 0 HG2 MET A 87 8.293 3.710 6.976 1.00 0.00 H new ATOM 0 HG3 MET A 87 6.613 4.144 7.223 1.00 0.00 H new ATOM 0 HE1 MET A 87 5.114 1.249 9.246 1.00 0.00 H new ATOM 0 HE2 MET A 87 5.006 2.971 8.808 1.00 0.00 H new ATOM 0 HE3 MET A 87 4.878 1.722 7.546 1.00 0.00 H new ATOM 369 N CYS A 88 8.219 1.571 3.020 1.00 0.00 N ATOM 370 CA CYS A 88 9.062 0.554 2.402 1.00 0.00 C ATOM 371 C CYS A 88 9.335 0.871 0.936 1.00 0.00 C ATOM 372 O CYS A 88 10.202 0.255 0.317 1.00 0.00 O ATOM 373 CB CYS A 88 8.401 -0.816 2.510 1.00 0.00 C ATOM 374 SG CYS A 88 7.530 -1.101 4.079 1.00 0.00 S ATOM 0 H CYS A 88 7.237 1.530 2.748 1.00 0.00 H new ATOM 0 HA CYS A 88 10.013 0.546 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.694 -0.932 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 88 9.163 -1.585 2.385 1.00 0.00 H new ATOM 379 N ASN A 89 8.575 1.819 0.394 1.00 0.00 N ATOM 380 CA ASN A 89 8.679 2.202 -1.016 1.00 0.00 C ATOM 381 C ASN A 89 8.231 1.055 -1.920 1.00 0.00 C ATOM 382 O ASN A 89 8.629 0.969 -3.086 1.00 0.00 O ATOM 383 CB ASN A 89 10.108 2.641 -1.373 1.00 0.00 C ATOM 384 CG ASN A 89 10.134 3.914 -2.196 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.788 4.990 -1.710 1.00 0.00 O ATOM 386 ND2 ASN A 89 10.560 3.803 -3.444 1.00 0.00 N ATOM 0 H ASN A 89 7.872 2.343 0.915 1.00 0.00 H new ATOM 0 HA ASN A 89 8.017 3.053 -1.178 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.678 2.793 -0.456 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.602 1.843 -1.927 1.00 0.00 H new ATOM 0 HD21 ASN A 89 10.611 4.629 -4.041 1.00 0.00 H new ATOM 0 HD22 ASN A 89 10.838 2.892 -3.809 1.00 0.00 H new ATOM 393 N THR A 90 7.415 0.167 -1.362 1.00 0.00 N ATOM 394 CA THR A 90 6.853 -0.948 -2.103 1.00 0.00 C ATOM 395 C THR A 90 5.763 -0.468 -3.048 1.00 0.00 C ATOM 396 O THR A 90 4.864 0.259 -2.634 1.00 0.00 O ATOM 397 CB THR A 90 6.239 -1.985 -1.142 1.00 0.00 C ATOM 398 OG1 THR A 90 6.410 -1.554 0.216 1.00 0.00 O ATOM 399 CG2 THR A 90 6.875 -3.351 -1.334 1.00 0.00 C ATOM 0 H THR A 90 7.127 0.203 -0.384 1.00 0.00 H new ATOM 0 HA THR A 90 7.662 -1.405 -2.672 1.00 0.00 H new ATOM 0 HB THR A 90 5.175 -2.069 -1.365 1.00 0.00 H new ATOM 0 HG1 THR A 90 5.549 -1.594 0.683 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.423 -4.063 -0.643 1.00 0.00 H new ATOM 0 HG22 THR A 90 6.714 -3.687 -2.358 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.945 -3.285 -1.138 1.00 0.00 H new ATOM 407 N PRO A 91 5.834 -0.840 -4.332 1.00 0.00 N ATOM 408 CA PRO A 91 4.753 -0.564 -5.276 1.00 0.00 C ATOM 409 C PRO A 91 3.467 -1.234 -4.816 1.00 0.00 C ATOM 410 O PRO A 91 3.521 -2.302 -4.203 1.00 0.00 O ATOM 411 CB PRO A 91 5.244 -1.177 -6.592 1.00 0.00 C ATOM 412 CG PRO A 91 6.723 -1.308 -6.429 1.00 0.00 C ATOM 413 CD PRO A 91 6.958 -1.547 -4.964 1.00 0.00 C ATOM 0 HA PRO A 91 4.531 0.499 -5.369 1.00 0.00 H new ATOM 0 HB2 PRO A 91 4.780 -2.146 -6.773 1.00 0.00 H new ATOM 0 HB3 PRO A 91 4.995 -0.540 -7.441 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.110 -2.134 -7.026 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.234 -0.405 -6.764 1.00 0.00 H new ATOM 0 HD2 PRO A 91 6.954 -2.610 -4.722 1.00 0.00 H new ATOM 0 HD3 PRO A 91 7.920 -1.150 -4.639 1.00 0.00 H new ATOM 421 N LYS A 92 2.335 -0.591 -5.104 1.00 0.00 N ATOM 422 CA LYS A 92 1.011 -1.059 -4.678 1.00 0.00 C ATOM 423 C LYS A 92 0.899 -2.579 -4.711 1.00 0.00 C ATOM 424 O LYS A 92 0.674 -3.218 -3.682 1.00 0.00 O ATOM 425 CB LYS A 92 -0.068 -0.445 -5.568 1.00 0.00 C ATOM 426 CG LYS A 92 -1.374 -0.185 -4.844 1.00 0.00 C ATOM 427 CD LYS A 92 -2.567 -0.401 -5.755 1.00 0.00 C ATOM 428 CE LYS A 92 -3.606 0.691 -5.575 1.00 0.00 C ATOM 429 NZ LYS A 92 -3.607 1.648 -6.712 1.00 0.00 N ATOM 0 H LYS A 92 2.308 0.275 -5.643 1.00 0.00 H new ATOM 0 HA LYS A 92 0.870 -0.740 -3.645 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.303 0.494 -5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.255 -1.111 -6.410 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.450 -0.846 -3.980 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.384 0.837 -4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.235 -0.422 -6.793 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -3.017 -1.371 -5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.594 0.240 -5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.410 1.229 -4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.330 2.378 -6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -2.672 2.098 -6.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -3.819 1.139 -7.594 1.00 0.00 H new ATOM 443 N TYR A 93 1.075 -3.154 -5.890 1.00 0.00 N ATOM 444 CA TYR A 93 1.035 -4.598 -6.042 1.00 0.00 C ATOM 445 C TYR A 93 2.144 -5.044 -6.977 1.00 0.00 C ATOM 446 O TYR A 93 1.948 -5.168 -8.188 1.00 0.00 O ATOM 447 CB TYR A 93 -0.336 -5.055 -6.551 1.00 0.00 C ATOM 448 CG TYR A 93 -1.412 -4.966 -5.495 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.286 -5.651 -4.293 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.546 -4.192 -5.694 1.00 0.00 C ATOM 451 CE1 TYR A 93 -2.261 -5.567 -3.319 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.524 -4.101 -4.724 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.378 -4.792 -3.539 1.00 0.00 C ATOM 454 OH TYR A 93 -4.351 -4.700 -2.571 1.00 0.00 O ATOM 0 H TYR A 93 1.247 -2.642 -6.755 1.00 0.00 H new ATOM 0 HA TYR A 93 1.193 -5.062 -5.068 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.622 -4.445 -7.407 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.263 -6.084 -6.903 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -0.411 -6.259 -4.118 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.665 -3.652 -6.622 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.148 -6.106 -2.390 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.400 -3.492 -4.892 1.00 0.00 H new ATOM 0 HH TYR A 93 -5.070 -4.113 -2.885 1.00 0.00 H new ATOM 464 N ALA A 94 3.318 -5.266 -6.403 1.00 0.00 N ATOM 465 CA ALA A 94 4.494 -5.656 -7.168 1.00 0.00 C ATOM 466 C ALA A 94 4.609 -7.174 -7.258 1.00 0.00 C ATOM 467 O ALA A 94 5.707 -7.725 -7.344 1.00 0.00 O ATOM 468 CB ALA A 94 5.750 -5.063 -6.543 1.00 0.00 C ATOM 0 H ALA A 94 3.482 -5.182 -5.400 1.00 0.00 H new ATOM 0 HA ALA A 94 4.387 -5.266 -8.180 1.00 0.00 H new ATOM 0 HB1 ALA A 94 6.622 -5.362 -7.125 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.674 -3.976 -6.536 1.00 0.00 H new ATOM 0 HB3 ALA A 94 5.854 -5.426 -5.521 1.00 0.00 H new ATOM 474 N LYS A 95 3.466 -7.842 -7.228 1.00 0.00 N ATOM 475 CA LYS A 95 3.408 -9.288 -7.338 1.00 0.00 C ATOM 476 C LYS A 95 2.235 -9.667 -8.224 1.00 0.00 C ATOM 477 O LYS A 95 2.336 -10.660 -8.970 1.00 0.00 O ATOM 478 CB LYS A 95 3.252 -9.931 -5.955 1.00 0.00 C ATOM 479 CG LYS A 95 4.558 -10.054 -5.188 1.00 0.00 C ATOM 480 CD LYS A 95 5.372 -11.249 -5.658 1.00 0.00 C ATOM 481 CE LYS A 95 6.796 -10.851 -6.012 1.00 0.00 C ATOM 482 NZ LYS A 95 7.797 -11.779 -5.422 1.00 0.00 N ATOM 483 OXT LYS A 95 1.218 -8.942 -8.190 1.00 0.00 O ATOM 0 H LYS A 95 2.554 -7.396 -7.127 1.00 0.00 H new ATOM 0 HA LYS A 95 4.337 -9.652 -7.777 1.00 0.00 H new ATOM 0 HB2 LYS A 95 2.550 -9.341 -5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 95 2.815 -10.923 -6.072 1.00 0.00 H new ATOM 0 HG2 LYS A 95 5.142 -9.143 -5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 95 4.347 -10.152 -4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 95 5.389 -12.008 -4.876 1.00 0.00 H new ATOM 0 HD3 LYS A 95 4.892 -11.698 -6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 95 6.910 -10.837 -7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 95 6.988 -9.838 -5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 8.754 -11.472 -5.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 7.707 -11.774 -4.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 7.631 -12.742 -5.779 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.356 -0.526 3.764 1.00 0.00 ZN