USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 63 THR OG1 : rot -18:sc= 0.786 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -0.0244 X(o=-0.024,f=0) USER MOD Single : A 74 TYR OH : rot 95:sc= 0.632 USER MOD Single : A 81 GLN : amide:sc= -7.93! C(o=-7.9!,f=-6.2!) USER MOD Single : A 82 LYS NZ :NH3+ -147:sc= -0.774 (180deg=-2.24!) USER MOD Single : A 89 LYS NZ :NH3+ -147:sc= -0.116 (180deg=-0.763) USER MOD ----------------------------------------------------------------- ATOM 42 N THR A 63 -5.706 -3.747 1.123 1.00 0.00 N ATOM 43 CA THR A 63 -5.175 -5.138 1.158 1.00 0.00 C ATOM 44 C THR A 63 -3.676 -5.092 0.867 1.00 0.00 C ATOM 45 O THR A 63 -3.250 -4.610 -0.164 1.00 0.00 O ATOM 46 CB THR A 63 -5.877 -5.983 0.094 1.00 0.00 C ATOM 47 OG1 THR A 63 -6.377 -5.134 -0.931 1.00 0.00 O ATOM 48 CG2 THR A 63 -7.035 -6.749 0.735 1.00 0.00 C ATOM 0 HA THR A 63 -5.353 -5.581 2.138 1.00 0.00 H new ATOM 0 HB THR A 63 -5.168 -6.691 -0.336 1.00 0.00 H new ATOM 0 HG1 THR A 63 -6.415 -4.212 -0.602 1.00 0.00 H new ATOM 0 HG21 THR A 63 -7.536 -7.352 -0.022 1.00 0.00 H new ATOM 0 HG22 THR A 63 -6.650 -7.400 1.520 1.00 0.00 H new ATOM 0 HG23 THR A 63 -7.745 -6.042 1.165 1.00 0.00 H new ATOM 56 N PHE A 64 -2.869 -5.581 1.769 1.00 0.00 N ATOM 57 CA PHE A 64 -1.398 -5.555 1.546 1.00 0.00 C ATOM 58 C PHE A 64 -0.916 -6.945 1.100 1.00 0.00 C ATOM 59 O PHE A 64 -1.277 -7.939 1.695 1.00 0.00 O ATOM 60 CB PHE A 64 -0.705 -5.190 2.861 1.00 0.00 C ATOM 61 CG PHE A 64 -1.275 -3.897 3.384 1.00 0.00 C ATOM 62 CD1 PHE A 64 -0.895 -2.689 2.800 1.00 0.00 C ATOM 63 CD2 PHE A 64 -2.189 -3.906 4.445 1.00 0.00 C ATOM 64 CE1 PHE A 64 -1.425 -1.484 3.272 1.00 0.00 C ATOM 65 CE2 PHE A 64 -2.718 -2.702 4.921 1.00 0.00 C ATOM 66 CZ PHE A 64 -2.336 -1.489 4.334 1.00 0.00 C ATOM 0 H PHE A 64 -3.167 -5.998 2.651 1.00 0.00 H new ATOM 0 HA PHE A 64 -1.160 -4.822 0.775 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.847 -5.985 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.369 -5.090 2.703 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -0.190 -2.684 1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.485 -4.842 4.895 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.131 -0.550 2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -3.421 -2.708 5.741 1.00 0.00 H new ATOM 0 HZ PHE A 64 -2.744 -0.559 4.701 1.00 0.00 H new ATOM 76 N PRO A 65 -0.088 -7.027 0.081 1.00 0.00 N ATOM 77 CA PRO A 65 0.447 -8.334 -0.393 1.00 0.00 C ATOM 78 C PRO A 65 0.960 -9.206 0.758 1.00 0.00 C ATOM 79 O PRO A 65 1.263 -8.726 1.833 1.00 0.00 O ATOM 80 CB PRO A 65 1.620 -7.943 -1.292 1.00 0.00 C ATOM 81 CG PRO A 65 1.328 -6.561 -1.771 1.00 0.00 C ATOM 82 CD PRO A 65 0.415 -5.904 -0.734 1.00 0.00 C ATOM 0 HA PRO A 65 -0.325 -8.920 -0.893 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.561 -7.975 -0.742 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.717 -8.634 -2.129 1.00 0.00 H new ATOM 0 HG2 PRO A 65 2.250 -5.992 -1.887 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.844 -6.587 -2.748 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.961 -5.184 -0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.402 -5.363 -1.211 1.00 0.00 H new ATOM 90 N SER A 66 1.067 -10.484 0.532 1.00 0.00 N ATOM 91 CA SER A 66 1.568 -11.407 1.590 1.00 0.00 C ATOM 92 C SER A 66 3.031 -11.090 1.917 1.00 0.00 C ATOM 93 O SER A 66 3.628 -11.717 2.768 1.00 0.00 O ATOM 94 CB SER A 66 1.470 -12.846 1.085 1.00 0.00 C ATOM 95 OG SER A 66 1.012 -13.685 2.137 1.00 0.00 O ATOM 0 H SER A 66 0.826 -10.935 -0.351 1.00 0.00 H new ATOM 0 HA SER A 66 0.965 -11.281 2.489 1.00 0.00 H new ATOM 0 HB2 SER A 66 0.786 -12.900 0.238 1.00 0.00 H new ATOM 0 HB3 SER A 66 2.443 -13.186 0.731 1.00 0.00 H new ATOM 0 HG SER A 66 0.947 -14.608 1.814 1.00 0.00 H new ATOM 101 N ASP A 67 3.618 -10.136 1.239 1.00 0.00 N ATOM 102 CA ASP A 67 5.050 -9.803 1.510 1.00 0.00 C ATOM 103 C ASP A 67 5.203 -8.324 1.882 1.00 0.00 C ATOM 104 O ASP A 67 6.301 -7.804 1.910 1.00 0.00 O ATOM 105 CB ASP A 67 5.879 -10.089 0.256 1.00 0.00 C ATOM 106 CG ASP A 67 6.273 -11.566 0.231 1.00 0.00 C ATOM 107 OD1 ASP A 67 5.387 -12.398 0.338 1.00 0.00 O ATOM 108 OD2 ASP A 67 7.456 -11.841 0.107 1.00 0.00 O ATOM 0 H ASP A 67 3.171 -9.576 0.513 1.00 0.00 H new ATOM 0 HA ASP A 67 5.398 -10.413 2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 67 5.305 -9.840 -0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 67 6.772 -9.463 0.247 1.00 0.00 H new ATOM 113 N ILE A 68 4.124 -7.639 2.163 1.00 0.00 N ATOM 114 CA ILE A 68 4.235 -6.193 2.523 1.00 0.00 C ATOM 115 C ILE A 68 3.769 -5.963 3.961 1.00 0.00 C ATOM 116 O ILE A 68 2.688 -6.357 4.355 1.00 0.00 O ATOM 117 CB ILE A 68 3.361 -5.359 1.584 1.00 0.00 C ATOM 118 CG1 ILE A 68 3.991 -5.289 0.182 1.00 0.00 C ATOM 119 CG2 ILE A 68 3.210 -3.943 2.147 1.00 0.00 C ATOM 120 CD1 ILE A 68 5.404 -4.694 0.248 1.00 0.00 C ATOM 0 H ILE A 68 3.176 -8.016 2.159 1.00 0.00 H new ATOM 0 HA ILE A 68 5.279 -5.894 2.429 1.00 0.00 H new ATOM 0 HB ILE A 68 2.382 -5.831 1.506 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.032 -6.287 -0.253 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.366 -4.681 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.587 -3.350 1.477 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.742 -3.990 3.130 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.193 -3.479 2.234 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.829 -4.654 -0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.356 -3.687 0.662 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.032 -5.318 0.884 1.00 0.00 H new ATOM 132 N ASP A 69 4.583 -5.308 4.735 1.00 0.00 N ATOM 133 CA ASP A 69 4.211 -5.017 6.148 1.00 0.00 C ATOM 134 C ASP A 69 3.427 -3.691 6.185 1.00 0.00 C ATOM 135 O ASP A 69 3.781 -2.748 5.504 1.00 0.00 O ATOM 136 CB ASP A 69 5.484 -4.898 6.990 1.00 0.00 C ATOM 137 CG ASP A 69 5.116 -4.671 8.456 1.00 0.00 C ATOM 138 OD1 ASP A 69 4.572 -3.620 8.754 1.00 0.00 O ATOM 139 OD2 ASP A 69 5.386 -5.551 9.257 1.00 0.00 O ATOM 0 H ASP A 69 5.498 -4.958 4.449 1.00 0.00 H new ATOM 0 HA ASP A 69 3.593 -5.819 6.552 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.082 -5.804 6.892 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.095 -4.072 6.627 1.00 0.00 H new ATOM 144 N PRO A 70 2.363 -3.613 6.954 1.00 0.00 N ATOM 145 CA PRO A 70 1.528 -2.375 7.040 1.00 0.00 C ATOM 146 C PRO A 70 2.264 -1.199 7.694 1.00 0.00 C ATOM 147 O PRO A 70 2.106 -0.060 7.297 1.00 0.00 O ATOM 148 CB PRO A 70 0.326 -2.789 7.893 1.00 0.00 C ATOM 149 CG PRO A 70 0.764 -3.992 8.659 1.00 0.00 C ATOM 150 CD PRO A 70 1.838 -4.683 7.820 1.00 0.00 C ATOM 0 HA PRO A 70 1.256 -2.019 6.046 1.00 0.00 H new ATOM 0 HB2 PRO A 70 0.029 -1.984 8.566 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -0.537 -3.017 7.267 1.00 0.00 H new ATOM 0 HG2 PRO A 70 1.159 -3.707 9.634 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.076 -4.662 8.839 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.621 -5.108 8.447 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.420 -5.501 7.233 1.00 0.00 H new ATOM 158 N GLN A 71 3.066 -1.460 8.688 1.00 0.00 N ATOM 159 CA GLN A 71 3.808 -0.354 9.357 1.00 0.00 C ATOM 160 C GLN A 71 4.959 0.102 8.459 1.00 0.00 C ATOM 161 O GLN A 71 5.353 1.252 8.483 1.00 0.00 O ATOM 162 CB GLN A 71 4.354 -0.832 10.704 1.00 0.00 C ATOM 163 CG GLN A 71 3.386 -1.844 11.320 1.00 0.00 C ATOM 164 CD GLN A 71 3.370 -1.675 12.841 1.00 0.00 C ATOM 165 OE1 GLN A 71 3.821 -2.540 13.565 1.00 0.00 O ATOM 166 NE2 GLN A 71 2.864 -0.590 13.360 1.00 0.00 N ATOM 0 H GLN A 71 3.240 -2.391 9.067 1.00 0.00 H new ATOM 0 HA GLN A 71 3.131 0.483 9.529 1.00 0.00 H new ATOM 0 HB2 GLN A 71 5.335 -1.287 10.569 1.00 0.00 H new ATOM 0 HB3 GLN A 71 4.486 0.016 11.376 1.00 0.00 H new ATOM 0 HG2 GLN A 71 2.384 -1.697 10.917 1.00 0.00 H new ATOM 0 HG3 GLN A 71 3.689 -2.858 11.059 1.00 0.00 H new ATOM 0 HE21 GLN A 71 2.485 0.137 12.753 1.00 0.00 H new ATOM 0 HE22 GLN A 71 2.847 -0.469 14.373 1.00 0.00 H new ATOM 175 N VAL A 72 5.499 -0.773 7.657 1.00 0.00 N ATOM 176 CA VAL A 72 6.611 -0.354 6.759 1.00 0.00 C ATOM 177 C VAL A 72 6.021 0.315 5.518 1.00 0.00 C ATOM 178 O VAL A 72 6.665 1.108 4.861 1.00 0.00 O ATOM 179 CB VAL A 72 7.429 -1.574 6.331 1.00 0.00 C ATOM 180 CG1 VAL A 72 8.692 -1.118 5.596 1.00 0.00 C ATOM 181 CG2 VAL A 72 7.822 -2.385 7.567 1.00 0.00 C ATOM 0 H VAL A 72 5.222 -1.752 7.584 1.00 0.00 H new ATOM 0 HA VAL A 72 7.260 0.342 7.290 1.00 0.00 H new ATOM 0 HB VAL A 72 6.829 -2.194 5.665 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.272 -1.990 5.293 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.412 -0.544 4.713 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.293 -0.495 6.258 1.00 0.00 H new ATOM 0 HG21 VAL A 72 8.405 -3.254 7.262 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.419 -1.764 8.235 1.00 0.00 H new ATOM 0 HG23 VAL A 72 6.923 -2.716 8.086 1.00 0.00 H new ATOM 191 N PHE A 73 4.794 0.003 5.196 1.00 0.00 N ATOM 192 CA PHE A 73 4.151 0.616 4.001 1.00 0.00 C ATOM 193 C PHE A 73 3.791 2.074 4.304 1.00 0.00 C ATOM 194 O PHE A 73 4.176 2.977 3.589 1.00 0.00 O ATOM 195 CB PHE A 73 2.882 -0.169 3.662 1.00 0.00 C ATOM 196 CG PHE A 73 2.401 0.200 2.278 1.00 0.00 C ATOM 197 CD1 PHE A 73 3.205 -0.063 1.161 1.00 0.00 C ATOM 198 CD2 PHE A 73 1.149 0.802 2.114 1.00 0.00 C ATOM 199 CE1 PHE A 73 2.753 0.276 -0.120 1.00 0.00 C ATOM 200 CE2 PHE A 73 0.699 1.142 0.833 1.00 0.00 C ATOM 201 CZ PHE A 73 1.500 0.880 -0.285 1.00 0.00 C ATOM 0 H PHE A 73 4.208 -0.653 5.713 1.00 0.00 H new ATOM 0 HA PHE A 73 4.838 0.587 3.155 1.00 0.00 H new ATOM 0 HB2 PHE A 73 3.082 -1.239 3.713 1.00 0.00 H new ATOM 0 HB3 PHE A 73 2.105 0.046 4.395 1.00 0.00 H new ATOM 0 HD1 PHE A 73 4.172 -0.527 1.288 1.00 0.00 H new ATOM 0 HD2 PHE A 73 0.530 1.004 2.975 1.00 0.00 H new ATOM 0 HE1 PHE A 73 3.371 0.072 -0.982 1.00 0.00 H new ATOM 0 HE2 PHE A 73 -0.268 1.607 0.707 1.00 0.00 H new ATOM 0 HZ PHE A 73 1.152 1.143 -1.273 1.00 0.00 H new ATOM 211 N TYR A 74 3.054 2.312 5.356 1.00 0.00 N ATOM 212 CA TYR A 74 2.681 3.719 5.683 1.00 0.00 C ATOM 213 C TYR A 74 3.957 4.548 5.842 1.00 0.00 C ATOM 214 O TYR A 74 3.923 5.763 5.839 1.00 0.00 O ATOM 215 CB TYR A 74 1.880 3.776 6.987 1.00 0.00 C ATOM 216 CG TYR A 74 0.687 2.853 6.921 1.00 0.00 C ATOM 217 CD1 TYR A 74 -0.260 2.995 5.900 1.00 0.00 C ATOM 218 CD2 TYR A 74 0.520 1.864 7.898 1.00 0.00 C ATOM 219 CE1 TYR A 74 -1.372 2.144 5.855 1.00 0.00 C ATOM 220 CE2 TYR A 74 -0.591 1.017 7.855 1.00 0.00 C ATOM 221 CZ TYR A 74 -1.538 1.155 6.834 1.00 0.00 C ATOM 222 OH TYR A 74 -2.636 0.322 6.795 1.00 0.00 O ATOM 0 H TYR A 74 2.698 1.603 5.996 1.00 0.00 H new ATOM 0 HA TYR A 74 2.066 4.118 4.876 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.518 3.494 7.824 1.00 0.00 H new ATOM 0 HB3 TYR A 74 1.546 4.797 7.170 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -0.134 3.760 5.148 1.00 0.00 H new ATOM 0 HD2 TYR A 74 1.251 1.755 8.686 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -2.101 2.250 5.066 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -0.719 0.256 8.610 1.00 0.00 H new ATOM 0 HH TYR A 74 -2.401 -0.507 6.328 1.00 0.00 H new ATOM 232 N GLU A 75 5.082 3.905 5.987 1.00 0.00 N ATOM 233 CA GLU A 75 6.357 4.658 6.152 1.00 0.00 C ATOM 234 C GLU A 75 6.884 5.099 4.783 1.00 0.00 C ATOM 235 O GLU A 75 7.868 5.806 4.687 1.00 0.00 O ATOM 236 CB GLU A 75 7.394 3.752 6.821 1.00 0.00 C ATOM 237 CG GLU A 75 7.952 4.442 8.066 1.00 0.00 C ATOM 238 CD GLU A 75 8.992 3.534 8.728 1.00 0.00 C ATOM 239 OE1 GLU A 75 9.414 2.586 8.088 1.00 0.00 O ATOM 240 OE2 GLU A 75 9.347 3.804 9.865 1.00 0.00 O ATOM 0 H GLU A 75 5.174 2.889 5.998 1.00 0.00 H new ATOM 0 HA GLU A 75 6.177 5.538 6.769 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.938 2.800 7.094 1.00 0.00 H new ATOM 0 HB3 GLU A 75 8.202 3.530 6.123 1.00 0.00 H new ATOM 0 HG2 GLU A 75 8.406 5.395 7.794 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.146 4.661 8.766 1.00 0.00 H new ATOM 247 N LEU A 76 6.249 4.684 3.722 1.00 0.00 N ATOM 248 CA LEU A 76 6.733 5.078 2.366 1.00 0.00 C ATOM 249 C LEU A 76 6.061 6.393 1.934 1.00 0.00 C ATOM 250 O LEU A 76 4.952 6.682 2.339 1.00 0.00 O ATOM 251 CB LEU A 76 6.379 3.979 1.361 1.00 0.00 C ATOM 252 CG LEU A 76 6.955 2.644 1.835 1.00 0.00 C ATOM 253 CD1 LEU A 76 6.592 1.551 0.829 1.00 0.00 C ATOM 254 CD2 LEU A 76 8.477 2.754 1.939 1.00 0.00 C ATOM 0 H LEU A 76 5.419 4.091 3.733 1.00 0.00 H new ATOM 0 HA LEU A 76 7.814 5.217 2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 76 5.297 3.903 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 76 6.777 4.230 0.378 1.00 0.00 H new ATOM 0 HG LEU A 76 6.541 2.394 2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 76 7.001 0.598 1.164 1.00 0.00 H new ATOM 0 HD12 LEU A 76 5.508 1.473 0.752 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.008 1.802 -0.147 1.00 0.00 H new ATOM 0 HD21 LEU A 76 8.888 1.803 2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 76 8.891 3.002 0.962 1.00 0.00 H new ATOM 0 HD23 LEU A 76 8.737 3.536 2.653 1.00 0.00 H new ATOM 266 N PRO A 77 6.715 7.180 1.106 1.00 0.00 N ATOM 267 CA PRO A 77 6.141 8.465 0.615 1.00 0.00 C ATOM 268 C PRO A 77 4.758 8.268 -0.013 1.00 0.00 C ATOM 269 O PRO A 77 4.407 7.186 -0.438 1.00 0.00 O ATOM 270 CB PRO A 77 7.124 8.957 -0.451 1.00 0.00 C ATOM 271 CG PRO A 77 8.386 8.180 -0.268 1.00 0.00 C ATOM 272 CD PRO A 77 8.065 6.937 0.563 1.00 0.00 C ATOM 0 HA PRO A 77 6.010 9.171 1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 77 6.718 8.804 -1.451 1.00 0.00 H new ATOM 0 HB3 PRO A 77 7.309 10.026 -0.342 1.00 0.00 H new ATOM 0 HG2 PRO A 77 8.800 7.894 -1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 77 9.138 8.789 0.234 1.00 0.00 H new ATOM 0 HD2 PRO A 77 8.088 6.036 -0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 77 8.793 6.798 1.362 1.00 0.00 H new ATOM 280 N GLU A 78 3.972 9.308 -0.079 1.00 0.00 N ATOM 281 CA GLU A 78 2.616 9.185 -0.683 1.00 0.00 C ATOM 282 C GLU A 78 2.734 8.816 -2.165 1.00 0.00 C ATOM 283 O GLU A 78 2.088 7.902 -2.636 1.00 0.00 O ATOM 284 CB GLU A 78 1.875 10.518 -0.544 1.00 0.00 C ATOM 285 CG GLU A 78 0.770 10.377 0.506 1.00 0.00 C ATOM 286 CD GLU A 78 0.022 11.705 0.647 1.00 0.00 C ATOM 287 OE1 GLU A 78 0.632 12.661 1.094 1.00 0.00 O ATOM 288 OE2 GLU A 78 -1.150 11.741 0.307 1.00 0.00 O ATOM 0 H GLU A 78 4.212 10.240 0.260 1.00 0.00 H new ATOM 0 HA GLU A 78 2.062 8.402 -0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 78 2.571 11.305 -0.253 1.00 0.00 H new ATOM 0 HB3 GLU A 78 1.446 10.810 -1.503 1.00 0.00 H new ATOM 0 HG2 GLU A 78 0.077 9.587 0.216 1.00 0.00 H new ATOM 0 HG3 GLU A 78 1.200 10.087 1.465 1.00 0.00 H new ATOM 295 N ALA A 79 3.546 9.518 -2.910 1.00 0.00 N ATOM 296 CA ALA A 79 3.687 9.196 -4.361 1.00 0.00 C ATOM 297 C ALA A 79 4.033 7.712 -4.523 1.00 0.00 C ATOM 298 O ALA A 79 3.579 7.054 -5.441 1.00 0.00 O ATOM 299 CB ALA A 79 4.799 10.052 -4.971 1.00 0.00 C ATOM 0 H ALA A 79 4.115 10.297 -2.579 1.00 0.00 H new ATOM 0 HA ALA A 79 2.748 9.408 -4.873 1.00 0.00 H new ATOM 0 HB1 ALA A 79 4.901 9.816 -6.030 1.00 0.00 H new ATOM 0 HB2 ALA A 79 4.550 11.107 -4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 79 5.740 9.844 -4.461 1.00 0.00 H new ATOM 305 N VAL A 80 4.813 7.177 -3.626 1.00 0.00 N ATOM 306 CA VAL A 80 5.173 5.733 -3.709 1.00 0.00 C ATOM 307 C VAL A 80 3.983 4.911 -3.222 1.00 0.00 C ATOM 308 O VAL A 80 3.697 3.841 -3.722 1.00 0.00 O ATOM 309 CB VAL A 80 6.387 5.459 -2.817 1.00 0.00 C ATOM 310 CG1 VAL A 80 6.664 3.955 -2.775 1.00 0.00 C ATOM 311 CG2 VAL A 80 7.609 6.186 -3.383 1.00 0.00 C ATOM 0 H VAL A 80 5.218 7.679 -2.836 1.00 0.00 H new ATOM 0 HA VAL A 80 5.418 5.463 -4.736 1.00 0.00 H new ATOM 0 HB VAL A 80 6.183 5.818 -1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 80 7.528 3.762 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 80 5.794 3.436 -2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 80 6.867 3.594 -3.783 1.00 0.00 H new ATOM 0 HG21 VAL A 80 8.474 5.992 -2.749 1.00 0.00 H new ATOM 0 HG22 VAL A 80 7.811 5.827 -4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 80 7.414 7.258 -3.412 1.00 0.00 H new ATOM 321 N GLN A 81 3.284 5.420 -2.249 1.00 0.00 N ATOM 322 CA GLN A 81 2.099 4.703 -1.708 1.00 0.00 C ATOM 323 C GLN A 81 1.036 4.575 -2.804 1.00 0.00 C ATOM 324 O GLN A 81 0.477 3.518 -3.024 1.00 0.00 O ATOM 325 CB GLN A 81 1.530 5.511 -0.540 1.00 0.00 C ATOM 326 CG GLN A 81 0.630 4.617 0.310 1.00 0.00 C ATOM 327 CD GLN A 81 1.362 4.296 1.608 1.00 0.00 C ATOM 328 OE1 GLN A 81 1.866 3.207 1.784 1.00 0.00 O ATOM 329 NE2 GLN A 81 1.453 5.212 2.529 1.00 0.00 N ATOM 0 H GLN A 81 3.486 6.313 -1.800 1.00 0.00 H new ATOM 0 HA GLN A 81 2.388 3.708 -1.369 1.00 0.00 H new ATOM 0 HB2 GLN A 81 2.341 5.911 0.068 1.00 0.00 H new ATOM 0 HB3 GLN A 81 0.963 6.363 -0.916 1.00 0.00 H new ATOM 0 HG2 GLN A 81 -0.314 5.119 0.521 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.390 3.700 -0.227 1.00 0.00 H new ATOM 0 HE21 GLN A 81 1.029 6.128 2.381 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.948 5.014 3.398 1.00 0.00 H new ATOM 338 N LYS A 82 0.747 5.653 -3.483 1.00 0.00 N ATOM 339 CA LYS A 82 -0.286 5.621 -4.560 1.00 0.00 C ATOM 340 C LYS A 82 0.145 4.682 -5.687 1.00 0.00 C ATOM 341 O LYS A 82 -0.612 3.841 -6.127 1.00 0.00 O ATOM 342 CB LYS A 82 -0.457 7.031 -5.137 1.00 0.00 C ATOM 343 CG LYS A 82 -1.596 7.761 -4.418 1.00 0.00 C ATOM 344 CD LYS A 82 -1.176 8.073 -2.981 1.00 0.00 C ATOM 345 CE LYS A 82 -2.393 8.542 -2.183 1.00 0.00 C ATOM 346 NZ LYS A 82 -1.999 8.760 -0.763 1.00 0.00 N ATOM 0 H LYS A 82 1.186 6.562 -3.337 1.00 0.00 H new ATOM 0 HA LYS A 82 -1.224 5.265 -4.134 1.00 0.00 H new ATOM 0 HB2 LYS A 82 0.471 7.592 -5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 82 -0.669 6.972 -6.204 1.00 0.00 H new ATOM 0 HG2 LYS A 82 -1.841 8.683 -4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 82 -2.495 7.145 -4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 82 -0.743 7.187 -2.517 1.00 0.00 H new ATOM 0 HD3 LYS A 82 -0.405 8.844 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 82 -2.787 9.465 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 82 -3.188 7.799 -2.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 -2.800 8.528 -0.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 -1.191 8.149 -0.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 -1.731 9.756 -0.626 1.00 0.00 H new ATOM 360 N GLU A 83 1.347 4.825 -6.176 1.00 0.00 N ATOM 361 CA GLU A 83 1.800 3.944 -7.289 1.00 0.00 C ATOM 362 C GLU A 83 1.712 2.475 -6.864 1.00 0.00 C ATOM 363 O GLU A 83 1.303 1.621 -7.629 1.00 0.00 O ATOM 364 CB GLU A 83 3.246 4.285 -7.657 1.00 0.00 C ATOM 365 CG GLU A 83 3.314 5.711 -8.207 1.00 0.00 C ATOM 366 CD GLU A 83 3.854 5.682 -9.638 1.00 0.00 C ATOM 367 OE1 GLU A 83 5.062 5.757 -9.795 1.00 0.00 O ATOM 368 OE2 GLU A 83 3.051 5.589 -10.552 1.00 0.00 O ATOM 0 H GLU A 83 2.031 5.510 -5.855 1.00 0.00 H new ATOM 0 HA GLU A 83 1.156 4.104 -8.154 1.00 0.00 H new ATOM 0 HB2 GLU A 83 3.887 4.192 -6.780 1.00 0.00 H new ATOM 0 HB3 GLU A 83 3.619 3.580 -8.400 1.00 0.00 H new ATOM 0 HG2 GLU A 83 2.324 6.166 -8.190 1.00 0.00 H new ATOM 0 HG3 GLU A 83 3.958 6.325 -7.577 1.00 0.00 H new ATOM 375 N LEU A 84 2.084 2.168 -5.653 1.00 0.00 N ATOM 376 CA LEU A 84 2.012 0.750 -5.204 1.00 0.00 C ATOM 377 C LEU A 84 0.550 0.366 -4.979 1.00 0.00 C ATOM 378 O LEU A 84 0.141 -0.742 -5.265 1.00 0.00 O ATOM 379 CB LEU A 84 2.816 0.579 -3.913 1.00 0.00 C ATOM 380 CG LEU A 84 4.298 0.819 -4.212 1.00 0.00 C ATOM 381 CD1 LEU A 84 5.106 0.753 -2.915 1.00 0.00 C ATOM 382 CD2 LEU A 84 4.804 -0.255 -5.180 1.00 0.00 C ATOM 0 H LEU A 84 2.432 2.831 -4.960 1.00 0.00 H new ATOM 0 HA LEU A 84 2.436 0.098 -5.967 1.00 0.00 H new ATOM 0 HB2 LEU A 84 2.466 1.281 -3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 84 2.671 -0.423 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 84 4.418 1.805 -4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 84 6.160 0.924 -3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 84 4.750 1.518 -2.225 1.00 0.00 H new ATOM 0 HD13 LEU A 84 4.985 -0.230 -2.461 1.00 0.00 H new ATOM 0 HD21 LEU A 84 5.859 -0.085 -5.393 1.00 0.00 H new ATOM 0 HD22 LEU A 84 4.679 -1.239 -4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 84 4.234 -0.206 -6.108 1.00 0.00 H new ATOM 394 N LEU A 85 -0.246 1.274 -4.489 1.00 0.00 N ATOM 395 CA LEU A 85 -1.684 0.956 -4.274 1.00 0.00 C ATOM 396 C LEU A 85 -2.354 0.781 -5.639 1.00 0.00 C ATOM 397 O LEU A 85 -3.202 -0.071 -5.822 1.00 0.00 O ATOM 398 CB LEU A 85 -2.353 2.099 -3.506 1.00 0.00 C ATOM 399 CG LEU A 85 -1.965 2.021 -2.027 1.00 0.00 C ATOM 400 CD1 LEU A 85 -2.257 3.360 -1.350 1.00 0.00 C ATOM 401 CD2 LEU A 85 -2.779 0.921 -1.338 1.00 0.00 C ATOM 0 H LEU A 85 0.036 2.219 -4.229 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.783 0.038 -3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -2.047 3.059 -3.923 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -3.436 2.037 -3.612 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.902 1.793 -1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.980 3.303 -0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.679 4.147 -1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.320 3.586 -1.434 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.501 0.868 -0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.842 1.148 -1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.574 -0.037 -1.816 1.00 0.00 H new ATOM 413 N ALA A 86 -1.972 1.576 -6.602 1.00 0.00 N ATOM 414 CA ALA A 86 -2.577 1.450 -7.957 1.00 0.00 C ATOM 415 C ALA A 86 -2.203 0.087 -8.544 1.00 0.00 C ATOM 416 O ALA A 86 -2.953 -0.505 -9.294 1.00 0.00 O ATOM 417 CB ALA A 86 -2.049 2.563 -8.863 1.00 0.00 C ATOM 0 H ALA A 86 -1.267 2.307 -6.508 1.00 0.00 H new ATOM 0 HA ALA A 86 -3.661 1.535 -7.885 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -2.494 2.468 -9.854 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -2.311 3.532 -8.439 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -0.965 2.483 -8.943 1.00 0.00 H new ATOM 423 N GLU A 87 -1.051 -0.421 -8.192 1.00 0.00 N ATOM 424 CA GLU A 87 -0.638 -1.757 -8.713 1.00 0.00 C ATOM 425 C GLU A 87 -1.422 -2.846 -7.973 1.00 0.00 C ATOM 426 O GLU A 87 -1.837 -3.832 -8.554 1.00 0.00 O ATOM 427 CB GLU A 87 0.865 -1.955 -8.493 1.00 0.00 C ATOM 428 CG GLU A 87 1.281 -3.338 -9.001 1.00 0.00 C ATOM 429 CD GLU A 87 2.372 -3.187 -10.062 1.00 0.00 C ATOM 430 OE1 GLU A 87 3.489 -2.860 -9.693 1.00 0.00 O ATOM 431 OE2 GLU A 87 2.075 -3.401 -11.226 1.00 0.00 O ATOM 0 H GLU A 87 -0.381 0.029 -7.569 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.849 -1.818 -9.781 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.425 -1.180 -9.017 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.103 -1.859 -7.434 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.646 -3.946 -8.173 1.00 0.00 H new ATOM 0 HG3 GLU A 87 0.419 -3.856 -9.422 1.00 0.00 H new ATOM 438 N TRP A 88 -1.653 -2.665 -6.700 1.00 0.00 N ATOM 439 CA TRP A 88 -2.434 -3.679 -5.935 1.00 0.00 C ATOM 440 C TRP A 88 -3.867 -3.693 -6.465 1.00 0.00 C ATOM 441 O TRP A 88 -4.516 -4.718 -6.512 1.00 0.00 O ATOM 442 CB TRP A 88 -2.459 -3.306 -4.452 1.00 0.00 C ATOM 443 CG TRP A 88 -1.070 -3.260 -3.891 1.00 0.00 C ATOM 444 CD1 TRP A 88 0.056 -3.695 -4.513 1.00 0.00 C ATOM 445 CD2 TRP A 88 -0.649 -2.757 -2.592 1.00 0.00 C ATOM 446 NE1 TRP A 88 1.135 -3.489 -3.671 1.00 0.00 N ATOM 447 CE2 TRP A 88 0.751 -2.914 -2.478 1.00 0.00 C ATOM 448 CE3 TRP A 88 -1.340 -2.185 -1.509 1.00 0.00 C ATOM 449 CZ2 TRP A 88 1.441 -2.518 -1.332 1.00 0.00 C ATOM 450 CZ3 TRP A 88 -0.649 -1.784 -0.354 1.00 0.00 C ATOM 451 CH2 TRP A 88 0.740 -1.952 -0.267 1.00 0.00 C ATOM 0 H TRP A 88 -1.336 -1.861 -6.158 1.00 0.00 H new ATOM 0 HA TRP A 88 -1.973 -4.660 -6.053 1.00 0.00 H new ATOM 0 HB2 TRP A 88 -2.940 -2.336 -4.324 1.00 0.00 H new ATOM 0 HB3 TRP A 88 -3.055 -4.032 -3.900 1.00 0.00 H new ATOM 0 HD1 TRP A 88 0.102 -4.130 -5.501 1.00 0.00 H new ATOM 0 HE1 TRP A 88 2.097 -3.733 -3.905 1.00 0.00 H new ATOM 0 HE3 TRP A 88 -2.410 -2.053 -1.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 88 2.511 -2.649 -1.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 88 -1.190 -1.344 0.471 1.00 0.00 H new ATOM 0 HH2 TRP A 88 1.267 -1.643 0.624 1.00 0.00 H new ATOM 462 N LYS A 89 -4.365 -2.554 -6.862 1.00 0.00 N ATOM 463 CA LYS A 89 -5.755 -2.482 -7.391 1.00 0.00 C ATOM 464 C LYS A 89 -5.807 -3.102 -8.789 1.00 0.00 C ATOM 465 O LYS A 89 -6.782 -3.724 -9.161 1.00 0.00 O ATOM 466 CB LYS A 89 -6.200 -1.019 -7.468 1.00 0.00 C ATOM 467 CG LYS A 89 -7.217 -0.852 -8.599 1.00 0.00 C ATOM 468 CD LYS A 89 -7.991 0.454 -8.404 1.00 0.00 C ATOM 469 CE LYS A 89 -8.442 0.987 -9.766 1.00 0.00 C ATOM 470 NZ LYS A 89 -7.249 1.404 -10.558 1.00 0.00 N ATOM 0 H LYS A 89 -3.865 -1.665 -6.842 1.00 0.00 H new ATOM 0 HA LYS A 89 -6.421 -3.031 -6.725 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.641 -0.712 -6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.338 -0.375 -7.642 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -6.707 -0.844 -9.562 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.906 -1.697 -8.610 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.856 0.284 -7.763 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -7.363 1.190 -7.903 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -8.998 0.218 -10.303 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -9.116 1.833 -9.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -7.498 2.215 -11.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -6.481 1.675 -9.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -6.936 0.613 -11.156 1.00 0.00 H new