USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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 97:sc= 2.1 USER MOD Set 1.2: A 90 THR OG1 : rot 161:sc= 0.808 USER MOD Single : A 64 SER OG : rot 180:sc= 0.154 USER MOD Single : A 65 SER OG : rot 180:sc= 0.0983 USER MOD Single : A 67 ASN : amide:sc= 1.26 K(o=1.3,f=0) USER MOD Single : A 70 GLN : amide:sc= -0.0775 X(o=-0.077,f=-0.015) 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 76 ASN : amide:sc= 0.595 K(o=0.6,f=-0.85) USER MOD Single : A 78 ASN : amide:sc= 1.44 K(o=1.4,f=-5.8!) USER MOD Single : A 83 SER OG : rot 180:sc= 0.163 USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 87 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= -0.0411 X(o=-0.041,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 Single : A 95 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -16.788 -4.900 0.247 1.00 0.00 N ATOM 2 CA GLY A 63 -16.721 -4.083 1.479 1.00 0.00 C ATOM 3 C GLY A 63 -16.618 -2.606 1.174 1.00 0.00 C ATOM 4 O GLY A 63 -16.390 -2.219 0.025 1.00 0.00 O ATOM 0 HA2 GLY A 63 -17.608 -4.267 2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -15.860 -4.392 2.072 1.00 0.00 H new ATOM 10 N SER A 64 -16.800 -1.778 2.194 1.00 0.00 N ATOM 11 CA SER A 64 -16.681 -0.336 2.046 1.00 0.00 C ATOM 12 C SER A 64 -15.240 0.060 1.737 1.00 0.00 C ATOM 13 O SER A 64 -14.987 0.974 0.947 1.00 0.00 O ATOM 14 CB SER A 64 -17.158 0.338 3.328 1.00 0.00 C ATOM 15 OG SER A 64 -17.668 -0.630 4.233 1.00 0.00 O ATOM 0 H SER A 64 -17.032 -2.084 3.139 1.00 0.00 H new ATOM 0 HA SER A 64 -17.301 -0.009 1.211 1.00 0.00 H new ATOM 0 HB2 SER A 64 -16.333 0.880 3.791 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.930 1.071 3.096 1.00 0.00 H new ATOM 0 HG SER A 64 -17.969 -0.185 5.052 1.00 0.00 H new ATOM 21 N SER A 65 -14.299 -0.645 2.350 1.00 0.00 N ATOM 22 CA SER A 65 -12.883 -0.402 2.129 1.00 0.00 C ATOM 23 C SER A 65 -12.420 -1.052 0.824 1.00 0.00 C ATOM 24 O SER A 65 -11.571 -1.944 0.824 1.00 0.00 O ATOM 25 CB SER A 65 -12.089 -0.954 3.310 1.00 0.00 C ATOM 26 OG SER A 65 -12.968 -1.411 4.327 1.00 0.00 O ATOM 0 H SER A 65 -14.496 -1.397 3.011 1.00 0.00 H new ATOM 0 HA SER A 65 -12.713 0.672 2.047 1.00 0.00 H new ATOM 0 HB2 SER A 65 -11.451 -1.773 2.977 1.00 0.00 H new ATOM 0 HB3 SER A 65 -11.433 -0.180 3.708 1.00 0.00 H new ATOM 0 HG SER A 65 -12.445 -1.764 5.077 1.00 0.00 H new ATOM 32 N ALA A 66 -13.002 -0.615 -0.285 1.00 0.00 N ATOM 33 CA ALA A 66 -12.648 -1.134 -1.597 1.00 0.00 C ATOM 34 C ALA A 66 -11.708 -0.175 -2.313 1.00 0.00 C ATOM 35 O ALA A 66 -11.676 -0.115 -3.543 1.00 0.00 O ATOM 36 CB ALA A 66 -13.902 -1.373 -2.424 1.00 0.00 C ATOM 0 H ALA A 66 -13.726 0.103 -0.300 1.00 0.00 H new ATOM 0 HA ALA A 66 -12.132 -2.085 -1.468 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -13.623 -1.761 -3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -14.541 -2.095 -1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -14.442 -0.434 -2.546 1.00 0.00 H new ATOM 42 N ASN A 67 -10.939 0.572 -1.537 1.00 0.00 N ATOM 43 CA ASN A 67 -10.039 1.569 -2.098 1.00 0.00 C ATOM 44 C ASN A 67 -8.644 1.428 -1.516 1.00 0.00 C ATOM 45 O ASN A 67 -7.677 1.206 -2.245 1.00 0.00 O ATOM 46 CB ASN A 67 -10.563 2.983 -1.831 1.00 0.00 C ATOM 47 CG ASN A 67 -10.787 3.775 -3.107 1.00 0.00 C ATOM 48 OD1 ASN A 67 -11.920 3.932 -3.560 1.00 0.00 O ATOM 49 ND2 ASN A 67 -9.714 4.288 -3.691 1.00 0.00 N ATOM 0 H ASN A 67 -10.919 0.508 -0.519 1.00 0.00 H new ATOM 0 HA ASN A 67 -9.992 1.403 -3.174 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -11.500 2.920 -1.278 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -9.854 3.515 -1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -9.811 4.835 -4.546 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -8.791 4.136 -3.285 1.00 0.00 H new ATOM 56 N ASP A 68 -8.548 1.553 -0.199 1.00 0.00 N ATOM 57 CA ASP A 68 -7.267 1.496 0.490 1.00 0.00 C ATOM 58 C ASP A 68 -6.718 0.077 0.505 1.00 0.00 C ATOM 59 O ASP A 68 -7.471 -0.900 0.464 1.00 0.00 O ATOM 60 CB ASP A 68 -7.391 2.029 1.924 1.00 0.00 C ATOM 61 CG ASP A 68 -8.588 1.478 2.678 1.00 0.00 C ATOM 62 OD1 ASP A 68 -9.741 1.701 2.234 1.00 0.00 O ATOM 63 OD2 ASP A 68 -8.387 0.851 3.738 1.00 0.00 O ATOM 0 H ASP A 68 -9.349 1.696 0.417 1.00 0.00 H new ATOM 0 HA ASP A 68 -6.570 2.131 -0.057 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -6.482 1.783 2.473 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.461 3.116 1.893 1.00 0.00 H new ATOM 68 N TRP A 69 -5.400 -0.024 0.558 1.00 0.00 N ATOM 69 CA TRP A 69 -4.723 -1.305 0.506 1.00 0.00 C ATOM 70 C TRP A 69 -3.706 -1.410 1.640 1.00 0.00 C ATOM 71 O TRP A 69 -3.433 -0.424 2.329 1.00 0.00 O ATOM 72 CB TRP A 69 -4.028 -1.469 -0.848 1.00 0.00 C ATOM 73 CG TRP A 69 -3.059 -0.371 -1.170 1.00 0.00 C ATOM 74 CD1 TRP A 69 -3.352 0.862 -1.687 1.00 0.00 C ATOM 75 CD2 TRP A 69 -1.636 -0.411 -1.007 1.00 0.00 C ATOM 76 NE1 TRP A 69 -2.199 1.589 -1.844 1.00 0.00 N ATOM 77 CE2 TRP A 69 -1.131 0.829 -1.434 1.00 0.00 C ATOM 78 CE3 TRP A 69 -0.740 -1.375 -0.540 1.00 0.00 C ATOM 79 CZ2 TRP A 69 0.229 1.130 -1.404 1.00 0.00 C ATOM 80 CZ3 TRP A 69 0.609 -1.077 -0.512 1.00 0.00 C ATOM 81 CH2 TRP A 69 1.083 0.167 -0.942 1.00 0.00 C ATOM 0 H TRP A 69 -4.774 0.777 0.638 1.00 0.00 H new ATOM 0 HA TRP A 69 -5.458 -2.101 0.625 1.00 0.00 H new ATOM 0 HB2 TRP A 69 -3.499 -2.422 -0.861 1.00 0.00 H new ATOM 0 HB3 TRP A 69 -4.785 -1.514 -1.631 1.00 0.00 H new ATOM 0 HD1 TRP A 69 -4.344 1.211 -1.935 1.00 0.00 H new ATOM 0 HE1 TRP A 69 -2.144 2.541 -2.207 1.00 0.00 H new ATOM 0 HE3 TRP A 69 -1.096 -2.338 -0.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 0.596 2.091 -1.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 1.309 -1.817 -0.152 1.00 0.00 H new ATOM 0 HH2 TRP A 69 2.143 0.371 -0.908 1.00 0.00 H new ATOM 92 N GLN A 70 -3.132 -2.592 1.812 1.00 0.00 N ATOM 93 CA GLN A 70 -2.198 -2.842 2.890 1.00 0.00 C ATOM 94 C GLN A 70 -0.871 -3.322 2.327 1.00 0.00 C ATOM 95 O GLN A 70 -0.832 -4.113 1.386 1.00 0.00 O ATOM 96 CB GLN A 70 -2.761 -3.879 3.860 1.00 0.00 C ATOM 97 CG GLN A 70 -2.324 -3.658 5.296 1.00 0.00 C ATOM 98 CD GLN A 70 -2.090 -4.954 6.037 1.00 0.00 C ATOM 99 OE1 GLN A 70 -2.714 -5.219 7.064 1.00 0.00 O ATOM 100 NE2 GLN A 70 -1.186 -5.773 5.526 1.00 0.00 N ATOM 0 H GLN A 70 -3.302 -3.398 1.210 1.00 0.00 H new ATOM 0 HA GLN A 70 -2.039 -1.911 3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.850 -3.858 3.812 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -2.447 -4.873 3.541 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -1.408 -3.067 5.307 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -3.084 -3.077 5.818 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.690 -5.517 4.672 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.985 -6.661 5.985 1.00 0.00 H new ATOM 109 N CYS A 71 0.202 -2.820 2.903 1.00 0.00 N ATOM 110 CA CYS A 71 1.545 -3.153 2.478 1.00 0.00 C ATOM 111 C CYS A 71 1.865 -4.616 2.740 1.00 0.00 C ATOM 112 O CYS A 71 1.316 -5.235 3.657 1.00 0.00 O ATOM 113 CB CYS A 71 2.516 -2.267 3.236 1.00 0.00 C ATOM 114 SG CYS A 71 4.209 -2.181 2.566 1.00 0.00 S ATOM 0 H CYS A 71 0.166 -2.165 3.684 1.00 0.00 H new ATOM 0 HA CYS A 71 1.631 -2.988 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.107 -1.257 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.571 -2.620 4.266 1.00 0.00 H new ATOM 119 N LYS A 72 2.752 -5.155 1.927 1.00 0.00 N ATOM 120 CA LYS A 72 3.253 -6.499 2.132 1.00 0.00 C ATOM 121 C LYS A 72 4.620 -6.432 2.795 1.00 0.00 C ATOM 122 O LYS A 72 5.237 -7.455 3.088 1.00 0.00 O ATOM 123 CB LYS A 72 3.342 -7.247 0.801 1.00 0.00 C ATOM 124 CG LYS A 72 2.738 -8.640 0.849 1.00 0.00 C ATOM 125 CD LYS A 72 1.995 -8.976 -0.434 1.00 0.00 C ATOM 126 CE LYS A 72 0.996 -10.103 -0.217 1.00 0.00 C ATOM 127 NZ LYS A 72 -0.195 -9.974 -1.098 1.00 0.00 N ATOM 0 H LYS A 72 3.142 -4.679 1.114 1.00 0.00 H new ATOM 0 HA LYS A 72 2.565 -7.042 2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 72 2.834 -6.665 0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.388 -7.323 0.505 1.00 0.00 H new ATOM 0 HG2 LYS A 72 3.527 -9.373 1.015 1.00 0.00 H new ATOM 0 HG3 LYS A 72 2.054 -8.711 1.695 1.00 0.00 H new ATOM 0 HD2 LYS A 72 1.474 -8.090 -0.797 1.00 0.00 H new ATOM 0 HD3 LYS A 72 2.709 -9.264 -1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 72 1.483 -11.060 -0.405 1.00 0.00 H new ATOM 0 HE3 LYS A 72 0.676 -10.108 0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -0.848 -10.763 -0.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.676 -9.073 -0.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 0.105 -9.996 -2.093 1.00 0.00 H new ATOM 141 N THR A 73 5.088 -5.214 3.028 1.00 0.00 N ATOM 142 CA THR A 73 6.387 -5.006 3.637 1.00 0.00 C ATOM 143 C THR A 73 6.256 -4.625 5.110 1.00 0.00 C ATOM 144 O THR A 73 6.789 -5.312 5.984 1.00 0.00 O ATOM 145 CB THR A 73 7.171 -3.918 2.887 1.00 0.00 C ATOM 146 OG1 THR A 73 6.544 -3.640 1.624 1.00 0.00 O ATOM 147 CG2 THR A 73 8.606 -4.356 2.663 1.00 0.00 C ATOM 0 H THR A 73 4.584 -4.356 2.803 1.00 0.00 H new ATOM 0 HA THR A 73 6.932 -5.947 3.572 1.00 0.00 H new ATOM 0 HB THR A 73 7.172 -3.012 3.494 1.00 0.00 H new ATOM 0 HG1 THR A 73 5.966 -2.853 1.712 1.00 0.00 H new ATOM 0 HG21 THR A 73 9.146 -3.573 2.131 1.00 0.00 H new ATOM 0 HG22 THR A 73 9.085 -4.538 3.625 1.00 0.00 H new ATOM 0 HG23 THR A 73 8.619 -5.272 2.072 1.00 0.00 H new ATOM 155 N CYS A 74 5.529 -3.547 5.391 1.00 0.00 N ATOM 156 CA CYS A 74 5.371 -3.091 6.766 1.00 0.00 C ATOM 157 C CYS A 74 4.026 -3.536 7.327 1.00 0.00 C ATOM 158 O CYS A 74 3.763 -3.396 8.523 1.00 0.00 O ATOM 159 CB CYS A 74 5.508 -1.567 6.862 1.00 0.00 C ATOM 160 SG CYS A 74 4.342 -0.624 5.826 1.00 0.00 S ATOM 0 H CYS A 74 5.046 -2.980 4.694 1.00 0.00 H new ATOM 0 HA CYS A 74 6.165 -3.542 7.361 1.00 0.00 H new ATOM 0 HB2 CYS A 74 5.370 -1.269 7.901 1.00 0.00 H new ATOM 0 HB3 CYS A 74 6.525 -1.290 6.583 1.00 0.00 H new ATOM 165 N SER A 75 3.189 -4.081 6.446 1.00 0.00 N ATOM 166 CA SER A 75 1.854 -4.551 6.816 1.00 0.00 C ATOM 167 C SER A 75 0.998 -3.415 7.374 1.00 0.00 C ATOM 168 O SER A 75 0.073 -3.640 8.155 1.00 0.00 O ATOM 169 CB SER A 75 1.951 -5.704 7.823 1.00 0.00 C ATOM 170 OG SER A 75 3.128 -6.472 7.613 1.00 0.00 O ATOM 0 H SER A 75 3.415 -4.209 5.460 1.00 0.00 H new ATOM 0 HA SER A 75 1.366 -4.919 5.913 1.00 0.00 H new ATOM 0 HB2 SER A 75 1.950 -5.305 8.837 1.00 0.00 H new ATOM 0 HB3 SER A 75 1.074 -6.345 7.731 1.00 0.00 H new ATOM 0 HG SER A 75 3.166 -7.199 8.269 1.00 0.00 H new ATOM 176 N ASN A 76 1.324 -2.195 6.978 1.00 0.00 N ATOM 177 CA ASN A 76 0.510 -1.043 7.315 1.00 0.00 C ATOM 178 C ASN A 76 -0.355 -0.671 6.113 1.00 0.00 C ATOM 179 O ASN A 76 0.077 -0.801 4.965 1.00 0.00 O ATOM 180 CB ASN A 76 1.400 0.136 7.762 1.00 0.00 C ATOM 181 CG ASN A 76 1.332 1.346 6.841 1.00 0.00 C ATOM 182 OD1 ASN A 76 0.495 2.236 7.016 1.00 0.00 O ATOM 183 ND2 ASN A 76 2.230 1.403 5.873 1.00 0.00 N ATOM 0 H ASN A 76 2.150 -1.979 6.421 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.145 -1.287 8.151 1.00 0.00 H new ATOM 0 HB2 ASN A 76 1.106 0.440 8.767 1.00 0.00 H new ATOM 0 HB3 ASN A 76 2.434 -0.205 7.822 1.00 0.00 H new ATOM 0 HD21 ASN A 76 2.247 2.202 5.239 1.00 0.00 H new ATOM 0 HD22 ASN A 76 2.906 0.648 5.760 1.00 0.00 H new ATOM 190 N VAL A 77 -1.584 -0.261 6.367 1.00 0.00 N ATOM 191 CA VAL A 77 -2.468 0.163 5.297 1.00 0.00 C ATOM 192 C VAL A 77 -2.133 1.595 4.896 1.00 0.00 C ATOM 193 O VAL A 77 -2.124 2.503 5.732 1.00 0.00 O ATOM 194 CB VAL A 77 -3.961 0.013 5.695 1.00 0.00 C ATOM 195 CG1 VAL A 77 -4.125 -0.028 7.206 1.00 0.00 C ATOM 196 CG2 VAL A 77 -4.826 1.111 5.086 1.00 0.00 C ATOM 0 H VAL A 77 -1.992 -0.213 7.301 1.00 0.00 H new ATOM 0 HA VAL A 77 -2.311 -0.486 4.436 1.00 0.00 H new ATOM 0 HB VAL A 77 -4.306 -0.938 5.288 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.181 -0.134 7.455 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -3.571 -0.876 7.609 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -3.741 0.896 7.639 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -5.863 0.968 5.390 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.477 2.084 5.433 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -4.757 1.068 3.999 1.00 0.00 H new ATOM 206 N ASN A 78 -1.833 1.781 3.618 1.00 0.00 N ATOM 207 CA ASN A 78 -1.341 3.059 3.115 1.00 0.00 C ATOM 208 C ASN A 78 -2.492 4.028 2.850 1.00 0.00 C ATOM 209 O ASN A 78 -3.355 4.224 3.704 1.00 0.00 O ATOM 210 CB ASN A 78 -0.518 2.834 1.842 1.00 0.00 C ATOM 211 CG ASN A 78 0.976 2.930 2.092 1.00 0.00 C ATOM 212 OD1 ASN A 78 1.534 4.024 2.148 1.00 0.00 O ATOM 213 ND2 ASN A 78 1.633 1.787 2.242 1.00 0.00 N ATOM 0 H ASN A 78 -1.922 1.058 2.905 1.00 0.00 H new ATOM 0 HA ASN A 78 -0.702 3.507 3.876 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -0.752 1.852 1.431 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -0.806 3.571 1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 78 2.639 1.795 2.411 1.00 0.00 H new ATOM 0 HD22 ASN A 78 1.132 0.900 2.188 1.00 0.00 H new ATOM 220 N TRP A 79 -2.509 4.636 1.672 1.00 0.00 N ATOM 221 CA TRP A 79 -3.566 5.550 1.311 1.00 0.00 C ATOM 222 C TRP A 79 -4.648 4.781 0.577 1.00 0.00 C ATOM 223 O TRP A 79 -4.478 3.596 0.284 1.00 0.00 O ATOM 224 CB TRP A 79 -3.008 6.668 0.422 1.00 0.00 C ATOM 225 CG TRP A 79 -3.817 7.928 0.436 1.00 0.00 C ATOM 226 CD1 TRP A 79 -4.472 8.468 1.500 1.00 0.00 C ATOM 227 CD2 TRP A 79 -4.053 8.807 -0.670 1.00 0.00 C ATOM 228 NE1 TRP A 79 -5.108 9.624 1.126 1.00 0.00 N ATOM 229 CE2 TRP A 79 -4.865 9.855 -0.202 1.00 0.00 C ATOM 230 CE3 TRP A 79 -3.657 8.809 -2.012 1.00 0.00 C ATOM 231 CZ2 TRP A 79 -5.291 10.894 -1.026 1.00 0.00 C ATOM 232 CZ3 TRP A 79 -4.081 9.840 -2.829 1.00 0.00 C ATOM 233 CH2 TRP A 79 -4.889 10.871 -2.334 1.00 0.00 C ATOM 0 H TRP A 79 -1.797 4.507 0.953 1.00 0.00 H new ATOM 0 HA TRP A 79 -3.988 6.003 2.208 1.00 0.00 H new ATOM 0 HB2 TRP A 79 -1.992 6.899 0.743 1.00 0.00 H new ATOM 0 HB3 TRP A 79 -2.943 6.303 -0.603 1.00 0.00 H new ATOM 0 HD1 TRP A 79 -4.488 8.047 2.494 1.00 0.00 H new ATOM 0 HE1 TRP A 79 -5.671 10.216 1.737 1.00 0.00 H new ATOM 0 HE3 TRP A 79 -3.032 8.020 -2.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 -5.916 11.689 -0.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 -3.784 9.851 -3.867 1.00 0.00 H new ATOM 0 HH2 TRP A 79 -5.201 11.664 -2.998 1.00 0.00 H new ATOM 244 N ALA A 80 -5.740 5.454 0.260 1.00 0.00 N ATOM 245 CA ALA A 80 -6.823 4.843 -0.494 1.00 0.00 C ATOM 246 C ALA A 80 -6.381 4.471 -1.906 1.00 0.00 C ATOM 247 O ALA A 80 -7.151 3.885 -2.659 1.00 0.00 O ATOM 248 CB ALA A 80 -8.015 5.781 -0.555 1.00 0.00 C ATOM 0 H ALA A 80 -5.902 6.429 0.514 1.00 0.00 H new ATOM 0 HA ALA A 80 -7.110 3.927 0.022 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -8.819 5.312 -1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.362 5.995 0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -7.722 6.711 -1.043 1.00 0.00 H new ATOM 254 N ARG A 81 -5.146 4.832 -2.267 1.00 0.00 N ATOM 255 CA ARG A 81 -4.613 4.512 -3.588 1.00 0.00 C ATOM 256 C ARG A 81 -3.148 4.920 -3.724 1.00 0.00 C ATOM 257 O ARG A 81 -2.750 5.494 -4.737 1.00 0.00 O ATOM 258 CB ARG A 81 -5.419 5.231 -4.661 1.00 0.00 C ATOM 259 CG ARG A 81 -5.600 6.707 -4.365 1.00 0.00 C ATOM 260 CD ARG A 81 -6.853 7.245 -5.030 1.00 0.00 C ATOM 261 NE ARG A 81 -6.970 6.763 -6.406 1.00 0.00 N ATOM 262 CZ ARG A 81 -7.672 7.366 -7.360 1.00 0.00 C ATOM 263 NH1 ARG A 81 -8.380 8.458 -7.089 1.00 0.00 N ATOM 264 NH2 ARG A 81 -7.665 6.864 -8.587 1.00 0.00 N ATOM 0 H ARG A 81 -4.502 5.343 -1.664 1.00 0.00 H new ATOM 0 HA ARG A 81 -4.686 3.432 -3.713 1.00 0.00 H new ATOM 0 HB2 ARG A 81 -4.920 5.116 -5.623 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -6.398 4.760 -4.751 1.00 0.00 H new ATOM 0 HG2 ARG A 81 -5.661 6.861 -3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 81 -4.730 7.262 -4.717 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -7.730 6.940 -4.459 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -6.832 8.335 -5.024 1.00 0.00 H new ATOM 0 HE ARG A 81 -6.478 5.904 -6.651 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -8.387 8.839 -6.143 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -8.916 8.915 -7.827 1.00 0.00 H new ATOM 0 HH21 ARG A 81 -7.125 6.023 -8.791 1.00 0.00 H new ATOM 0 HH22 ARG A 81 -8.200 7.318 -9.327 1.00 0.00 H new ATOM 278 N ARG A 82 -2.347 4.645 -2.709 1.00 0.00 N ATOM 279 CA ARG A 82 -0.921 4.925 -2.802 1.00 0.00 C ATOM 280 C ARG A 82 -0.296 4.040 -3.876 1.00 0.00 C ATOM 281 O ARG A 82 -0.475 2.826 -3.865 1.00 0.00 O ATOM 282 CB ARG A 82 -0.224 4.700 -1.458 1.00 0.00 C ATOM 283 CG ARG A 82 0.035 5.984 -0.681 1.00 0.00 C ATOM 284 CD ARG A 82 1.490 6.419 -0.765 1.00 0.00 C ATOM 285 NE ARG A 82 1.767 7.190 -1.979 1.00 0.00 N ATOM 286 CZ ARG A 82 1.337 8.435 -2.193 1.00 0.00 C ATOM 287 NH1 ARG A 82 0.650 9.078 -1.250 1.00 0.00 N ATOM 288 NH2 ARG A 82 1.612 9.043 -3.338 1.00 0.00 N ATOM 0 H ARG A 82 -2.650 4.236 -1.825 1.00 0.00 H new ATOM 0 HA ARG A 82 -0.791 5.973 -3.073 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -0.835 4.034 -0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 82 0.725 4.193 -1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -0.603 6.778 -1.070 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -0.239 5.837 0.364 1.00 0.00 H new ATOM 0 HD2 ARG A 82 1.739 7.020 0.110 1.00 0.00 H new ATOM 0 HD3 ARG A 82 2.133 5.539 -0.741 1.00 0.00 H new ATOM 0 HE ARG A 82 2.325 6.746 -2.709 1.00 0.00 H new ATOM 0 HH11 ARG A 82 0.451 8.619 -0.361 1.00 0.00 H new ATOM 0 HH12 ARG A 82 0.323 10.030 -1.417 1.00 0.00 H new ATOM 0 HH21 ARG A 82 2.152 8.559 -4.055 1.00 0.00 H new ATOM 0 HH22 ARG A 82 1.283 9.995 -3.502 1.00 0.00 H new ATOM 302 N SER A 83 0.398 4.657 -4.819 1.00 0.00 N ATOM 303 CA SER A 83 1.060 3.924 -5.888 1.00 0.00 C ATOM 304 C SER A 83 2.200 3.079 -5.327 1.00 0.00 C ATOM 305 O SER A 83 2.568 2.043 -5.887 1.00 0.00 O ATOM 306 CB SER A 83 1.590 4.914 -6.925 1.00 0.00 C ATOM 307 OG SER A 83 1.248 6.247 -6.567 1.00 0.00 O ATOM 0 H SER A 83 0.518 5.669 -4.866 1.00 0.00 H new ATOM 0 HA SER A 83 0.343 3.254 -6.363 1.00 0.00 H new ATOM 0 HB2 SER A 83 2.673 4.820 -7.005 1.00 0.00 H new ATOM 0 HB3 SER A 83 1.176 4.678 -7.905 1.00 0.00 H new ATOM 0 HG SER A 83 1.597 6.867 -7.241 1.00 0.00 H new ATOM 313 N GLU A 84 2.751 3.543 -4.221 1.00 0.00 N ATOM 314 CA GLU A 84 3.814 2.852 -3.520 1.00 0.00 C ATOM 315 C GLU A 84 3.619 3.052 -2.020 1.00 0.00 C ATOM 316 O GLU A 84 2.831 3.907 -1.617 1.00 0.00 O ATOM 317 CB GLU A 84 5.181 3.387 -3.974 1.00 0.00 C ATOM 318 CG GLU A 84 5.509 4.786 -3.460 1.00 0.00 C ATOM 319 CD GLU A 84 4.674 5.875 -4.115 1.00 0.00 C ATOM 320 OE1 GLU A 84 3.564 6.160 -3.619 1.00 0.00 O ATOM 321 OE2 GLU A 84 5.120 6.452 -5.130 1.00 0.00 O ATOM 0 H GLU A 84 2.470 4.419 -3.781 1.00 0.00 H new ATOM 0 HA GLU A 84 3.783 1.786 -3.747 1.00 0.00 H new ATOM 0 HB2 GLU A 84 5.957 2.698 -3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 84 5.211 3.396 -5.064 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.352 4.816 -2.382 1.00 0.00 H new ATOM 0 HG3 GLU A 84 6.565 4.992 -3.635 1.00 0.00 H new ATOM 328 N CYS A 85 4.290 2.257 -1.199 1.00 0.00 N ATOM 329 CA CYS A 85 4.199 2.435 0.238 1.00 0.00 C ATOM 330 C CYS A 85 4.856 3.740 0.660 1.00 0.00 C ATOM 331 O CYS A 85 5.936 4.094 0.183 1.00 0.00 O ATOM 332 CB CYS A 85 4.834 1.268 1.000 1.00 0.00 C ATOM 333 SG CYS A 85 4.762 1.466 2.815 1.00 0.00 S ATOM 0 H CYS A 85 4.895 1.493 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 85 3.139 2.466 0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 85 4.328 0.343 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 85 5.875 1.166 0.693 1.00 0.00 H new ATOM 338 N ASN A 86 4.194 4.446 1.557 1.00 0.00 N ATOM 339 CA ASN A 86 4.719 5.681 2.112 1.00 0.00 C ATOM 340 C ASN A 86 5.931 5.396 2.998 1.00 0.00 C ATOM 341 O ASN A 86 6.743 6.280 3.270 1.00 0.00 O ATOM 342 CB ASN A 86 3.622 6.385 2.918 1.00 0.00 C ATOM 343 CG ASN A 86 4.037 7.752 3.427 1.00 0.00 C ATOM 344 OD1 ASN A 86 4.769 8.483 2.760 1.00 0.00 O ATOM 345 ND2 ASN A 86 3.554 8.110 4.605 1.00 0.00 N ATOM 0 H ASN A 86 3.279 4.181 1.921 1.00 0.00 H new ATOM 0 HA ASN A 86 5.039 6.331 1.298 1.00 0.00 H new ATOM 0 HB2 ASN A 86 2.734 6.491 2.295 1.00 0.00 H new ATOM 0 HB3 ASN A 86 3.344 5.758 3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 86 3.785 9.024 4.995 1.00 0.00 H new ATOM 0 HD22 ASN A 86 2.950 7.472 5.124 1.00 0.00 H new ATOM 352 N MET A 87 6.067 4.149 3.430 1.00 0.00 N ATOM 353 CA MET A 87 7.142 3.770 4.336 1.00 0.00 C ATOM 354 C MET A 87 8.208 2.947 3.613 1.00 0.00 C ATOM 355 O MET A 87 9.403 3.233 3.719 1.00 0.00 O ATOM 356 CB MET A 87 6.591 2.977 5.530 1.00 0.00 C ATOM 357 CG MET A 87 5.160 3.333 5.898 1.00 0.00 C ATOM 358 SD MET A 87 4.953 3.667 7.659 1.00 0.00 S ATOM 359 CE MET A 87 3.412 4.582 7.648 1.00 0.00 C ATOM 0 H MET A 87 5.446 3.383 3.167 1.00 0.00 H new ATOM 0 HA MET A 87 7.603 4.687 4.703 1.00 0.00 H new ATOM 0 HB2 MET A 87 6.643 1.912 5.302 1.00 0.00 H new ATOM 0 HB3 MET A 87 7.232 3.149 6.395 1.00 0.00 H new ATOM 0 HG2 MET A 87 4.850 4.209 5.328 1.00 0.00 H new ATOM 0 HG3 MET A 87 4.501 2.515 5.608 1.00 0.00 H new ATOM 0 HE1 MET A 87 3.147 4.861 8.668 1.00 0.00 H new ATOM 0 HE2 MET A 87 3.527 5.482 7.044 1.00 0.00 H new ATOM 0 HE3 MET A 87 2.623 3.960 7.226 1.00 0.00 H new ATOM 369 N CYS A 88 7.774 1.944 2.860 1.00 0.00 N ATOM 370 CA CYS A 88 8.701 1.012 2.230 1.00 0.00 C ATOM 371 C CYS A 88 9.020 1.398 0.792 1.00 0.00 C ATOM 372 O CYS A 88 9.990 0.899 0.216 1.00 0.00 O ATOM 373 CB CYS A 88 8.121 -0.398 2.258 1.00 0.00 C ATOM 374 SG CYS A 88 7.441 -0.880 3.871 1.00 0.00 S ATOM 0 H CYS A 88 6.790 1.755 2.671 1.00 0.00 H new ATOM 0 HA CYS A 88 9.630 1.049 2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 88 7.335 -0.472 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 88 8.900 -1.107 1.976 1.00 0.00 H new ATOM 379 N ASN A 89 8.192 2.263 0.216 1.00 0.00 N ATOM 380 CA ASN A 89 8.334 2.673 -1.184 1.00 0.00 C ATOM 381 C ASN A 89 8.045 1.490 -2.110 1.00 0.00 C ATOM 382 O ASN A 89 8.370 1.512 -3.298 1.00 0.00 O ATOM 383 CB ASN A 89 9.737 3.245 -1.450 1.00 0.00 C ATOM 384 CG ASN A 89 9.801 4.116 -2.692 1.00 0.00 C ATOM 385 OD1 ASN A 89 9.071 5.101 -2.815 1.00 0.00 O ATOM 386 ND2 ASN A 89 10.690 3.768 -3.613 1.00 0.00 N ATOM 0 H ASN A 89 7.407 2.700 0.699 1.00 0.00 H new ATOM 0 HA ASN A 89 7.609 3.461 -1.389 1.00 0.00 H new ATOM 0 HB2 ASN A 89 10.054 3.830 -0.587 1.00 0.00 H new ATOM 0 HB3 ASN A 89 10.444 2.422 -1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 89 10.789 4.324 -4.463 1.00 0.00 H new ATOM 0 HD22 ASN A 89 11.275 2.945 -3.472 1.00 0.00 H new ATOM 393 N THR A 90 7.433 0.455 -1.544 1.00 0.00 N ATOM 394 CA THR A 90 7.047 -0.728 -2.295 1.00 0.00 C ATOM 395 C THR A 90 5.844 -0.423 -3.176 1.00 0.00 C ATOM 396 O THR A 90 4.826 0.057 -2.683 1.00 0.00 O ATOM 397 CB THR A 90 6.692 -1.894 -1.343 1.00 0.00 C ATOM 398 OG1 THR A 90 7.814 -2.213 -0.512 1.00 0.00 O ATOM 399 CG2 THR A 90 6.263 -3.136 -2.115 1.00 0.00 C ATOM 0 H THR A 90 7.192 0.415 -0.554 1.00 0.00 H new ATOM 0 HA THR A 90 7.894 -1.020 -2.916 1.00 0.00 H new ATOM 0 HB THR A 90 5.856 -1.570 -0.724 1.00 0.00 H new ATOM 0 HG1 THR A 90 7.508 -2.712 0.274 1.00 0.00 H new ATOM 0 HG21 THR A 90 6.021 -3.935 -1.414 1.00 0.00 H new ATOM 0 HG22 THR A 90 5.385 -2.904 -2.718 1.00 0.00 H new ATOM 0 HG23 THR A 90 7.076 -3.458 -2.766 1.00 0.00 H new ATOM 407 N PRO A 91 5.949 -0.677 -4.490 1.00 0.00 N ATOM 408 CA PRO A 91 4.837 -0.469 -5.417 1.00 0.00 C ATOM 409 C PRO A 91 3.610 -1.275 -5.001 1.00 0.00 C ATOM 410 O PRO A 91 3.742 -2.452 -4.660 1.00 0.00 O ATOM 411 CB PRO A 91 5.376 -0.969 -6.759 1.00 0.00 C ATOM 412 CG PRO A 91 6.860 -0.920 -6.623 1.00 0.00 C ATOM 413 CD PRO A 91 7.154 -1.178 -5.173 1.00 0.00 C ATOM 0 HA PRO A 91 4.515 0.572 -5.448 1.00 0.00 H new ATOM 0 HB2 PRO A 91 5.032 -1.982 -6.969 1.00 0.00 H new ATOM 0 HB3 PRO A 91 5.034 -0.339 -7.581 1.00 0.00 H new ATOM 0 HG2 PRO A 91 7.334 -1.670 -7.256 1.00 0.00 H new ATOM 0 HG3 PRO A 91 7.248 0.050 -6.933 1.00 0.00 H new ATOM 0 HD2 PRO A 91 7.316 -2.238 -4.978 1.00 0.00 H new ATOM 0 HD3 PRO A 91 8.051 -0.653 -4.844 1.00 0.00 H new ATOM 421 N LYS A 92 2.445 -0.615 -5.051 1.00 0.00 N ATOM 422 CA LYS A 92 1.147 -1.152 -4.596 1.00 0.00 C ATOM 423 C LYS A 92 1.103 -2.678 -4.495 1.00 0.00 C ATOM 424 O LYS A 92 1.122 -3.240 -3.401 1.00 0.00 O ATOM 425 CB LYS A 92 0.036 -0.672 -5.534 1.00 0.00 C ATOM 426 CG LYS A 92 -1.222 -0.224 -4.810 1.00 0.00 C ATOM 427 CD LYS A 92 -2.436 -0.281 -5.719 1.00 0.00 C ATOM 428 CE LYS A 92 -3.644 0.375 -5.075 1.00 0.00 C ATOM 429 NZ LYS A 92 -4.597 0.901 -6.086 1.00 0.00 N ATOM 0 H LYS A 92 2.373 0.334 -5.419 1.00 0.00 H new ATOM 0 HA LYS A 92 0.999 -0.773 -3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 92 0.413 0.155 -6.136 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -0.219 -1.477 -6.223 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -1.388 -0.859 -3.939 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -1.089 0.793 -4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -2.210 0.217 -6.662 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.667 -1.320 -5.955 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.153 -0.349 -4.439 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.314 1.189 -4.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -5.407 1.341 -5.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -4.119 1.611 -6.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -4.933 0.120 -6.686 1.00 0.00 H new ATOM 443 N TYR A 93 1.027 -3.345 -5.632 1.00 0.00 N ATOM 444 CA TYR A 93 1.004 -4.795 -5.648 1.00 0.00 C ATOM 445 C TYR A 93 2.147 -5.331 -6.491 1.00 0.00 C ATOM 446 O TYR A 93 2.046 -5.428 -7.715 1.00 0.00 O ATOM 447 CB TYR A 93 -0.334 -5.307 -6.183 1.00 0.00 C ATOM 448 CG TYR A 93 -1.510 -4.943 -5.314 1.00 0.00 C ATOM 449 CD1 TYR A 93 -1.717 -5.568 -4.093 1.00 0.00 C ATOM 450 CD2 TYR A 93 -2.416 -3.975 -5.717 1.00 0.00 C ATOM 451 CE1 TYR A 93 -2.796 -5.238 -3.296 1.00 0.00 C ATOM 452 CE2 TYR A 93 -3.497 -3.636 -4.928 1.00 0.00 C ATOM 453 CZ TYR A 93 -3.685 -4.271 -3.720 1.00 0.00 C ATOM 454 OH TYR A 93 -4.763 -3.935 -2.931 1.00 0.00 O ATOM 0 H TYR A 93 0.980 -2.908 -6.552 1.00 0.00 H new ATOM 0 HA TYR A 93 1.125 -5.152 -4.625 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.494 -4.905 -7.183 1.00 0.00 H new ATOM 0 HB3 TYR A 93 -0.286 -6.392 -6.280 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.023 -6.325 -3.760 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -2.274 -3.477 -6.665 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -2.943 -5.733 -2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -4.192 -2.877 -5.256 1.00 0.00 H new ATOM 0 HH TYR A 93 -5.289 -3.237 -3.375 1.00 0.00 H new ATOM 464 N ALA A 94 3.245 -5.656 -5.832 1.00 0.00 N ATOM 465 CA ALA A 94 4.396 -6.225 -6.511 1.00 0.00 C ATOM 466 C ALA A 94 4.374 -7.742 -6.419 1.00 0.00 C ATOM 467 O ALA A 94 5.292 -8.422 -6.876 1.00 0.00 O ATOM 468 CB ALA A 94 5.685 -5.668 -5.929 1.00 0.00 C ATOM 0 H ALA A 94 3.364 -5.536 -4.826 1.00 0.00 H new ATOM 0 HA ALA A 94 4.349 -5.948 -7.564 1.00 0.00 H new ATOM 0 HB1 ALA A 94 6.538 -6.105 -6.449 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.701 -4.585 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 94 5.742 -5.914 -4.869 1.00 0.00 H new ATOM 474 N LYS A 95 3.312 -8.261 -5.835 1.00 0.00 N ATOM 475 CA LYS A 95 3.146 -9.691 -5.668 1.00 0.00 C ATOM 476 C LYS A 95 1.691 -10.063 -5.900 1.00 0.00 C ATOM 477 O LYS A 95 0.817 -9.483 -5.223 1.00 0.00 O ATOM 478 CB LYS A 95 3.591 -10.119 -4.264 1.00 0.00 C ATOM 479 CG LYS A 95 3.406 -11.604 -3.981 1.00 0.00 C ATOM 480 CD LYS A 95 4.268 -12.460 -4.896 1.00 0.00 C ATOM 481 CE LYS A 95 5.315 -13.233 -4.112 1.00 0.00 C ATOM 482 NZ LYS A 95 5.665 -14.518 -4.774 1.00 0.00 N ATOM 483 OXT LYS A 95 1.424 -10.915 -6.775 1.00 0.00 O ATOM 0 H LYS A 95 2.542 -7.705 -5.464 1.00 0.00 H new ATOM 0 HA LYS A 95 3.768 -10.212 -6.396 1.00 0.00 H new ATOM 0 HB2 LYS A 95 4.642 -9.863 -4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 95 3.030 -9.546 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 95 3.660 -11.811 -2.942 1.00 0.00 H new ATOM 0 HG3 LYS A 95 2.358 -11.872 -4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 95 3.636 -13.157 -5.446 1.00 0.00 H new ATOM 0 HD3 LYS A 95 4.759 -11.825 -5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 95 6.212 -12.623 -4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 95 4.943 -13.432 -3.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 6.382 -15.016 -4.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 4.814 -15.111 -4.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 6.044 -14.327 -5.724 1.00 0.00 H new TER 497 LYS A 95 HETATM 498 ZN ZN A 96 5.202 -0.551 3.757 1.00 0.00 ZN