USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 77 ASN :FLIP amide:sc= -2.44! C(o=-12!,f=-10!) USER MOD Set 1.2: A 81 GLN :FLIP amide:sc= -8.06! C(o=-18!,f=-10!) USER MOD Single : A 68 THR OG1 : rot 22:sc= 0.837 USER MOD Single : A 71 SER OG : rot 7:sc= 0.999 USER MOD Single : A 75 GLN : amide:sc= -8.26! C(o=-8.3!,f=-9.9!) USER MOD Single : A 82 GLN :FLIP amide:sc= -0.973 F(o=-4!,f=-0.97) USER MOD Single : A 87 LYS NZ :NH3+ -151:sc= -1.81 (180deg=-2.4!) USER MOD Single : A 88 ASN :FLIP amide:sc= -3.17! C(o=-7.2!,f=-3.2!) USER MOD Single : A 90 SER OG : rot 180:sc= -0.0117 USER MOD Single : A 97 LYS NZ :NH3+ -121:sc= -1.48 (180deg=-3.58!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 68 -0.281 -8.413 -11.718 1.00 0.00 N ATOM 2 CA THR A 68 -0.515 -7.232 -10.838 1.00 0.00 C ATOM 3 C THR A 68 0.671 -6.264 -10.972 1.00 0.00 C ATOM 4 O THR A 68 1.547 -6.455 -11.792 1.00 0.00 O ATOM 5 CB THR A 68 -0.652 -7.723 -9.383 1.00 0.00 C ATOM 6 OG1 THR A 68 -1.166 -9.048 -9.393 1.00 0.00 O ATOM 7 CG2 THR A 68 -1.612 -6.819 -8.589 1.00 0.00 C ATOM 0 HA THR A 68 -1.427 -6.710 -11.127 1.00 0.00 H new ATOM 0 HB THR A 68 0.328 -7.694 -8.907 1.00 0.00 H new ATOM 0 HG1 THR A 68 -0.984 -9.463 -10.262 1.00 0.00 H new ATOM 0 HG21 THR A 68 -1.693 -7.185 -7.565 1.00 0.00 H new ATOM 0 HG22 THR A 68 -1.228 -5.799 -8.581 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.596 -6.832 -9.058 1.00 0.00 H new ATOM 15 N VAL A 69 0.705 -5.226 -10.176 1.00 0.00 N ATOM 16 CA VAL A 69 1.826 -4.250 -10.262 1.00 0.00 C ATOM 17 C VAL A 69 2.992 -4.726 -9.391 1.00 0.00 C ATOM 18 O VAL A 69 3.939 -4.002 -9.156 1.00 0.00 O ATOM 19 CB VAL A 69 1.348 -2.880 -9.773 1.00 0.00 C ATOM 20 CG1 VAL A 69 0.454 -2.240 -10.839 1.00 0.00 C ATOM 21 CG2 VAL A 69 0.552 -3.048 -8.476 1.00 0.00 C ATOM 0 H VAL A 69 0.001 -5.014 -9.469 1.00 0.00 H new ATOM 0 HA VAL A 69 2.158 -4.172 -11.297 1.00 0.00 H new ATOM 0 HB VAL A 69 2.211 -2.240 -9.589 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.114 -1.265 -10.491 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.019 -2.118 -11.763 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -0.408 -2.881 -11.023 1.00 0.00 H new ATOM 0 HG21 VAL A 69 0.212 -2.072 -8.129 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.311 -3.689 -8.659 1.00 0.00 H new ATOM 0 HG23 VAL A 69 1.187 -3.503 -7.716 1.00 0.00 H new ATOM 31 N LEU A 70 2.932 -5.939 -8.911 1.00 0.00 N ATOM 32 CA LEU A 70 4.039 -6.463 -8.060 1.00 0.00 C ATOM 33 C LEU A 70 4.247 -5.542 -6.855 1.00 0.00 C ATOM 34 O LEU A 70 5.181 -5.706 -6.094 1.00 0.00 O ATOM 35 CB LEU A 70 5.331 -6.521 -8.879 1.00 0.00 C ATOM 36 CG LEU A 70 5.044 -7.118 -10.259 1.00 0.00 C ATOM 37 CD1 LEU A 70 6.347 -7.197 -11.059 1.00 0.00 C ATOM 38 CD2 LEU A 70 4.459 -8.526 -10.099 1.00 0.00 C ATOM 0 H LEU A 70 2.164 -6.590 -9.072 1.00 0.00 H new ATOM 0 HA LEU A 70 3.779 -7.463 -7.712 1.00 0.00 H new ATOM 0 HB2 LEU A 70 5.750 -5.520 -8.986 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.075 -7.125 -8.359 1.00 0.00 H new ATOM 0 HG LEU A 70 4.329 -6.486 -10.785 1.00 0.00 H new ATOM 0 HD11 LEU A 70 6.145 -7.622 -12.042 1.00 0.00 H new ATOM 0 HD12 LEU A 70 6.764 -6.197 -11.175 1.00 0.00 H new ATOM 0 HD13 LEU A 70 7.061 -7.829 -10.530 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.255 -8.949 -11.083 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.173 -9.159 -9.572 1.00 0.00 H new ATOM 0 HD23 LEU A 70 3.532 -8.472 -9.528 1.00 0.00 H new ATOM 50 N SER A 71 3.389 -4.577 -6.672 1.00 0.00 N ATOM 51 CA SER A 71 3.545 -3.654 -5.516 1.00 0.00 C ATOM 52 C SER A 71 2.317 -2.766 -5.397 1.00 0.00 C ATOM 53 O SER A 71 2.025 -1.956 -6.254 1.00 0.00 O ATOM 54 CB SER A 71 4.789 -2.785 -5.708 1.00 0.00 C ATOM 55 OG SER A 71 4.555 -1.855 -6.757 1.00 0.00 O ATOM 0 H SER A 71 2.587 -4.389 -7.274 1.00 0.00 H new ATOM 0 HA SER A 71 3.655 -4.242 -4.605 1.00 0.00 H new ATOM 0 HB2 SER A 71 5.024 -2.257 -4.784 1.00 0.00 H new ATOM 0 HB3 SER A 71 5.650 -3.410 -5.946 1.00 0.00 H new ATOM 0 HG SER A 71 3.618 -1.910 -7.040 1.00 0.00 H new ATOM 61 N VAL A 72 1.604 -2.917 -4.325 1.00 0.00 N ATOM 62 CA VAL A 72 0.390 -2.099 -4.104 1.00 0.00 C ATOM 63 C VAL A 72 0.749 -0.617 -4.227 1.00 0.00 C ATOM 64 O VAL A 72 -0.070 0.206 -4.597 1.00 0.00 O ATOM 65 CB VAL A 72 -0.135 -2.389 -2.705 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.444 -3.884 -2.578 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.927 -2.000 -1.674 1.00 0.00 C ATOM 0 H VAL A 72 1.814 -3.583 -3.581 1.00 0.00 H new ATOM 0 HA VAL A 72 -0.372 -2.341 -4.844 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.043 -1.813 -2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -0.820 -4.094 -1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.197 -4.164 -3.315 1.00 0.00 H new ATOM 0 HG13 VAL A 72 0.465 -4.460 -2.752 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.553 -2.207 -0.671 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.834 -2.579 -1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.151 -0.937 -1.766 1.00 0.00 H new ATOM 77 N GLY A 73 1.973 -0.267 -3.926 1.00 0.00 N ATOM 78 CA GLY A 73 2.390 1.159 -4.032 1.00 0.00 C ATOM 79 C GLY A 73 1.936 1.716 -5.379 1.00 0.00 C ATOM 80 O GLY A 73 1.813 2.911 -5.560 1.00 0.00 O ATOM 0 H GLY A 73 2.700 -0.909 -3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 73 1.953 1.739 -3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.473 1.242 -3.937 1.00 0.00 H new ATOM 84 N GLY A 74 1.676 0.856 -6.324 1.00 0.00 N ATOM 85 CA GLY A 74 1.220 1.334 -7.656 1.00 0.00 C ATOM 86 C GLY A 74 -0.250 1.735 -7.562 1.00 0.00 C ATOM 87 O GLY A 74 -0.669 2.721 -8.132 1.00 0.00 O ATOM 0 H GLY A 74 1.760 -0.156 -6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.822 2.183 -7.978 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.350 0.550 -8.402 1.00 0.00 H new ATOM 91 N GLN A 75 -1.036 0.992 -6.831 1.00 0.00 N ATOM 92 CA GLN A 75 -2.467 1.360 -6.694 1.00 0.00 C ATOM 93 C GLN A 75 -2.528 2.702 -5.971 1.00 0.00 C ATOM 94 O GLN A 75 -3.377 3.530 -6.238 1.00 0.00 O ATOM 95 CB GLN A 75 -3.211 0.286 -5.890 1.00 0.00 C ATOM 96 CG GLN A 75 -3.589 -0.875 -6.814 1.00 0.00 C ATOM 97 CD GLN A 75 -2.322 -1.469 -7.432 1.00 0.00 C ATOM 98 OE1 GLN A 75 -1.844 -2.498 -6.998 1.00 0.00 O ATOM 99 NE2 GLN A 75 -1.752 -0.860 -8.436 1.00 0.00 N ATOM 0 H GLN A 75 -0.749 0.153 -6.328 1.00 0.00 H new ATOM 0 HA GLN A 75 -2.942 1.434 -7.672 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.583 -0.074 -5.075 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.107 0.711 -5.438 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.126 -1.640 -6.253 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -4.260 -0.525 -7.599 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.152 0.004 -8.802 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -0.907 -1.248 -8.855 1.00 0.00 H new ATOM 108 N VAL A 76 -1.607 2.933 -5.076 1.00 0.00 N ATOM 109 CA VAL A 76 -1.582 4.233 -4.358 1.00 0.00 C ATOM 110 C VAL A 76 -1.040 5.287 -5.326 1.00 0.00 C ATOM 111 O VAL A 76 -1.612 6.351 -5.503 1.00 0.00 O ATOM 112 CB VAL A 76 -0.668 4.121 -3.131 1.00 0.00 C ATOM 113 CG1 VAL A 76 -1.000 5.233 -2.133 1.00 0.00 C ATOM 114 CG2 VAL A 76 -0.884 2.761 -2.467 1.00 0.00 C ATOM 0 H VAL A 76 -0.872 2.276 -4.813 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.580 4.511 -4.020 1.00 0.00 H new ATOM 0 HB VAL A 76 0.372 4.219 -3.443 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.348 5.148 -1.264 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.850 6.203 -2.606 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -2.039 5.140 -1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.237 2.675 -1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.925 2.668 -2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.644 1.968 -3.175 1.00 0.00 H new ATOM 124 N ASN A 77 0.052 4.982 -5.977 1.00 0.00 N ATOM 125 CA ASN A 77 0.623 5.941 -6.953 1.00 0.00 C ATOM 126 C ASN A 77 -0.459 6.259 -7.986 1.00 0.00 C ATOM 127 O ASN A 77 -0.568 7.359 -8.474 1.00 0.00 O ATOM 128 CB ASN A 77 1.840 5.302 -7.639 1.00 0.00 C ATOM 129 CG ASN A 77 2.719 6.390 -8.257 1.00 0.00 C ATOM 130 OD1 ASN A 77 3.185 7.343 -7.498 1.00 0.00 O flip ATOM 131 ND2 ASN A 77 2.986 6.371 -9.442 1.00 0.00 N flip ATOM 0 H ASN A 77 0.569 4.109 -5.871 1.00 0.00 H new ATOM 0 HA ASN A 77 0.945 6.856 -6.456 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.415 4.725 -6.915 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.510 4.607 -8.411 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.621 5.626 -10.035 1.00 0.00 H new ATOM 0 HD22 ASN A 77 3.575 7.100 -9.844 1.00 0.00 H new ATOM 138 N LEU A 78 -1.271 5.296 -8.306 1.00 0.00 N ATOM 139 CA LEU A 78 -2.357 5.535 -9.291 1.00 0.00 C ATOM 140 C LEU A 78 -3.365 6.508 -8.685 1.00 0.00 C ATOM 141 O LEU A 78 -3.915 7.351 -9.365 1.00 0.00 O ATOM 142 CB LEU A 78 -3.036 4.191 -9.610 1.00 0.00 C ATOM 143 CG LEU A 78 -4.348 4.396 -10.381 1.00 0.00 C ATOM 144 CD1 LEU A 78 -4.081 5.190 -11.661 1.00 0.00 C ATOM 145 CD2 LEU A 78 -4.929 3.026 -10.746 1.00 0.00 C ATOM 0 H LEU A 78 -1.230 4.350 -7.927 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.958 5.963 -10.211 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.360 3.570 -10.198 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.237 3.654 -8.683 1.00 0.00 H new ATOM 0 HG LEU A 78 -5.053 4.948 -9.759 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -5.016 5.332 -12.203 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.659 6.162 -11.405 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -3.377 4.643 -12.288 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.861 3.161 -11.294 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -4.217 2.483 -11.368 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.122 2.458 -9.836 1.00 0.00 H new ATOM 157 N LEU A 79 -3.619 6.398 -7.412 1.00 0.00 N ATOM 158 CA LEU A 79 -4.597 7.309 -6.779 1.00 0.00 C ATOM 159 C LEU A 79 -4.131 8.757 -6.925 1.00 0.00 C ATOM 160 O LEU A 79 -4.921 9.645 -7.175 1.00 0.00 O ATOM 161 CB LEU A 79 -4.734 6.952 -5.296 1.00 0.00 C ATOM 162 CG LEU A 79 -5.748 7.880 -4.611 1.00 0.00 C ATOM 163 CD1 LEU A 79 -7.095 7.840 -5.352 1.00 0.00 C ATOM 164 CD2 LEU A 79 -5.940 7.413 -3.167 1.00 0.00 C ATOM 0 H LEU A 79 -3.190 5.716 -6.787 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.564 7.200 -7.270 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -5.054 5.915 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -3.765 7.037 -4.804 1.00 0.00 H new ATOM 0 HG LEU A 79 -5.375 8.904 -4.629 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.804 8.503 -4.855 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.953 8.167 -6.382 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -7.484 6.822 -5.345 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -6.658 8.063 -2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.313 6.389 -3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -4.986 7.454 -2.641 1.00 0.00 H new ATOM 176 N ILE A 80 -2.857 9.022 -6.775 1.00 0.00 N ATOM 177 CA ILE A 80 -2.386 10.427 -6.914 1.00 0.00 C ATOM 178 C ILE A 80 -2.121 10.728 -8.400 1.00 0.00 C ATOM 179 O ILE A 80 -2.599 11.704 -8.925 1.00 0.00 O ATOM 180 CB ILE A 80 -1.128 10.635 -6.042 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.883 12.134 -5.783 1.00 0.00 C ATOM 182 CG2 ILE A 80 0.101 10.009 -6.691 1.00 0.00 C ATOM 183 CD1 ILE A 80 -0.657 12.905 -7.090 1.00 0.00 C ATOM 0 H ILE A 80 -2.134 8.334 -6.565 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.147 11.124 -6.565 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.303 10.139 -5.088 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.737 12.557 -5.254 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -0.015 12.254 -5.134 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.971 10.171 -6.055 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.060 8.939 -6.819 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.273 10.469 -7.664 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -0.488 13.958 -6.866 1.00 0.00 H new ATOM 0 HD12 ILE A 80 0.213 12.499 -7.606 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -1.536 12.806 -7.727 1.00 0.00 H new ATOM 195 N GLN A 81 -1.385 9.896 -9.087 1.00 0.00 N ATOM 196 CA GLN A 81 -1.105 10.152 -10.537 1.00 0.00 C ATOM 197 C GLN A 81 -2.394 10.558 -11.267 1.00 0.00 C ATOM 198 O GLN A 81 -2.357 11.315 -12.215 1.00 0.00 O ATOM 199 CB GLN A 81 -0.518 8.874 -11.182 1.00 0.00 C ATOM 200 CG GLN A 81 1.022 8.870 -11.111 1.00 0.00 C ATOM 201 CD GLN A 81 1.511 9.414 -9.764 1.00 0.00 C ATOM 202 OE1 GLN A 81 1.417 8.670 -8.701 1.00 0.00 O flip ATOM 203 NE2 GLN A 81 1.983 10.530 -9.683 1.00 0.00 N flip ATOM 0 H GLN A 81 -0.963 9.048 -8.709 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.386 10.967 -10.621 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -0.910 7.994 -10.673 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -0.837 8.809 -12.222 1.00 0.00 H new ATOM 0 HG2 GLN A 81 1.394 7.855 -11.254 1.00 0.00 H new ATOM 0 HG3 GLN A 81 1.429 9.475 -11.921 1.00 0.00 H new ATOM 0 HE21 GLN A 81 2.057 11.114 -10.516 1.00 0.00 H new ATOM 0 HE22 GLN A 81 2.305 10.883 -8.782 1.00 0.00 H new ATOM 212 N GLN A 82 -3.530 10.055 -10.854 1.00 0.00 N ATOM 213 CA GLN A 82 -4.805 10.418 -11.552 1.00 0.00 C ATOM 214 C GLN A 82 -5.477 11.594 -10.839 1.00 0.00 C ATOM 215 O GLN A 82 -6.171 12.382 -11.450 1.00 0.00 O ATOM 216 CB GLN A 82 -5.752 9.206 -11.554 1.00 0.00 C ATOM 217 CG GLN A 82 -6.233 8.872 -10.117 1.00 0.00 C ATOM 218 CD GLN A 82 -7.665 9.382 -9.883 1.00 0.00 C ATOM 219 OE1 GLN A 82 -8.039 10.528 -10.382 1.00 0.00 O flip ATOM 220 NE2 GLN A 82 -8.453 8.719 -9.238 1.00 0.00 N flip ATOM 0 H GLN A 82 -3.632 9.412 -10.069 1.00 0.00 H new ATOM 0 HA GLN A 82 -4.580 10.707 -12.579 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.612 9.414 -12.190 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -5.242 8.342 -11.980 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.197 7.794 -9.959 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.559 9.324 -9.390 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -8.164 7.823 -8.846 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.403 9.059 -9.088 1.00 0.00 H new ATOM 229 N ALA A 83 -5.298 11.710 -9.554 1.00 0.00 N ATOM 230 CA ALA A 83 -5.952 12.825 -8.808 1.00 0.00 C ATOM 231 C ALA A 83 -5.521 14.190 -9.361 1.00 0.00 C ATOM 232 O ALA A 83 -6.081 15.205 -8.991 1.00 0.00 O ATOM 233 CB ALA A 83 -5.572 12.743 -7.330 1.00 0.00 C ATOM 0 H ALA A 83 -4.728 11.083 -8.986 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.031 12.726 -8.927 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.050 13.558 -6.786 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -5.905 11.789 -6.921 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.490 12.824 -7.228 1.00 0.00 H new ATOM 239 N ILE A 84 -4.534 14.239 -10.231 1.00 0.00 N ATOM 240 CA ILE A 84 -4.071 15.551 -10.790 1.00 0.00 C ATOM 241 C ILE A 84 -4.135 15.489 -12.325 1.00 0.00 C ATOM 242 O ILE A 84 -5.185 15.264 -12.892 1.00 0.00 O ATOM 243 CB ILE A 84 -2.632 15.850 -10.289 1.00 0.00 C ATOM 244 CG1 ILE A 84 -1.804 14.557 -10.147 1.00 0.00 C ATOM 245 CG2 ILE A 84 -2.704 16.525 -8.914 1.00 0.00 C ATOM 246 CD1 ILE A 84 -1.462 13.975 -11.518 1.00 0.00 C ATOM 0 H ILE A 84 -4.029 13.423 -10.577 1.00 0.00 H new ATOM 0 HA ILE A 84 -4.717 16.361 -10.451 1.00 0.00 H new ATOM 0 HB ILE A 84 -2.152 16.499 -11.021 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -0.886 14.767 -9.597 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -2.364 13.824 -9.566 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.695 16.736 -8.559 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -3.263 17.457 -8.995 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -3.205 15.862 -8.209 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -0.878 13.064 -11.391 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -2.382 13.744 -12.055 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -0.882 14.701 -12.087 1.00 0.00 H new ATOM 258 N ASP A 85 -3.040 15.676 -13.001 1.00 0.00 N ATOM 259 CA ASP A 85 -3.072 15.613 -14.489 1.00 0.00 C ATOM 260 C ASP A 85 -1.633 15.688 -15.050 1.00 0.00 C ATOM 261 O ASP A 85 -1.208 14.788 -15.737 1.00 0.00 O ATOM 262 CB ASP A 85 -3.984 16.748 -15.030 1.00 0.00 C ATOM 263 CG ASP A 85 -3.429 17.346 -16.332 1.00 0.00 C ATOM 264 OD1 ASP A 85 -3.100 16.577 -17.221 1.00 0.00 O ATOM 265 OD2 ASP A 85 -3.343 18.560 -16.414 1.00 0.00 O ATOM 0 H ASP A 85 -2.126 15.869 -12.592 1.00 0.00 H new ATOM 0 HA ASP A 85 -3.493 14.664 -14.821 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -4.986 16.358 -15.206 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -4.075 17.532 -14.278 1.00 0.00 H new ATOM 270 N PRO A 86 -0.885 16.733 -14.770 1.00 0.00 N ATOM 271 CA PRO A 86 0.520 16.865 -15.278 1.00 0.00 C ATOM 272 C PRO A 86 1.511 15.998 -14.487 1.00 0.00 C ATOM 273 O PRO A 86 2.307 15.267 -15.051 1.00 0.00 O ATOM 274 CB PRO A 86 0.823 18.351 -15.067 1.00 0.00 C ATOM 275 CG PRO A 86 0.026 18.719 -13.861 1.00 0.00 C ATOM 276 CD PRO A 86 -1.269 17.903 -13.955 1.00 0.00 C ATOM 0 HA PRO A 86 0.618 16.533 -16.312 1.00 0.00 H new ATOM 0 HB2 PRO A 86 1.888 18.522 -14.908 1.00 0.00 H new ATOM 0 HB3 PRO A 86 0.531 18.944 -15.934 1.00 0.00 H new ATOM 0 HG2 PRO A 86 0.570 18.486 -12.946 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -0.185 19.788 -13.843 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -1.627 17.605 -12.970 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -2.069 18.474 -14.426 1.00 0.00 H new ATOM 284 N LYS A 87 1.472 16.082 -13.186 1.00 0.00 N ATOM 285 CA LYS A 87 2.413 15.273 -12.358 1.00 0.00 C ATOM 286 C LYS A 87 2.372 13.819 -12.827 1.00 0.00 C ATOM 287 O LYS A 87 3.233 13.028 -12.496 1.00 0.00 O ATOM 288 CB LYS A 87 2.012 15.339 -10.876 1.00 0.00 C ATOM 289 CG LYS A 87 1.630 16.773 -10.473 1.00 0.00 C ATOM 290 CD LYS A 87 2.783 17.750 -10.754 1.00 0.00 C ATOM 291 CE LYS A 87 4.059 17.285 -10.042 1.00 0.00 C ATOM 292 NZ LYS A 87 3.711 16.713 -8.709 1.00 0.00 N ATOM 0 H LYS A 87 0.830 16.675 -12.660 1.00 0.00 H new ATOM 0 HA LYS A 87 3.420 15.674 -12.470 1.00 0.00 H new ATOM 0 HB2 LYS A 87 1.172 14.670 -10.693 1.00 0.00 H new ATOM 0 HB3 LYS A 87 2.838 14.991 -10.256 1.00 0.00 H new ATOM 0 HG2 LYS A 87 0.742 17.085 -11.023 1.00 0.00 H new ATOM 0 HG3 LYS A 87 1.375 16.801 -9.414 1.00 0.00 H new ATOM 0 HD2 LYS A 87 2.960 17.815 -11.828 1.00 0.00 H new ATOM 0 HD3 LYS A 87 2.513 18.750 -10.415 1.00 0.00 H new ATOM 0 HE2 LYS A 87 4.572 16.537 -10.647 1.00 0.00 H new ATOM 0 HE3 LYS A 87 4.745 18.123 -9.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 4.506 16.852 -8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 2.867 17.192 -8.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 3.517 15.696 -8.808 1.00 0.00 H new ATOM 306 N ASN A 88 1.382 13.457 -13.596 1.00 0.00 N ATOM 307 CA ASN A 88 1.311 12.051 -14.075 1.00 0.00 C ATOM 308 C ASN A 88 2.438 11.827 -15.088 1.00 0.00 C ATOM 309 O ASN A 88 3.220 10.911 -14.972 1.00 0.00 O ATOM 310 CB ASN A 88 -0.083 11.780 -14.698 1.00 0.00 C ATOM 311 CG ASN A 88 -0.067 11.969 -16.223 1.00 0.00 C ATOM 312 OD1 ASN A 88 0.193 13.146 -16.718 1.00 0.00 O flip ATOM 313 ND2 ASN A 88 -0.295 11.036 -16.966 1.00 0.00 N flip ATOM 0 H ASN A 88 0.628 14.068 -13.910 1.00 0.00 H new ATOM 0 HA ASN A 88 1.440 11.353 -13.247 1.00 0.00 H new ATOM 0 HB2 ASN A 88 -0.397 10.764 -14.460 1.00 0.00 H new ATOM 0 HB3 ASN A 88 -0.817 12.453 -14.255 1.00 0.00 H new ATOM 0 HD21 ASN A 88 -0.499 10.114 -16.580 1.00 0.00 H new ATOM 0 HD22 ASN A 88 -0.283 11.174 -17.977 1.00 0.00 H new ATOM 320 N LEU A 89 2.532 12.677 -16.069 1.00 0.00 N ATOM 321 CA LEU A 89 3.608 12.533 -17.081 1.00 0.00 C ATOM 322 C LEU A 89 4.954 12.808 -16.414 1.00 0.00 C ATOM 323 O LEU A 89 5.992 12.379 -16.878 1.00 0.00 O ATOM 324 CB LEU A 89 3.375 13.551 -18.203 1.00 0.00 C ATOM 325 CG LEU A 89 4.292 13.250 -19.405 1.00 0.00 C ATOM 326 CD1 LEU A 89 3.674 12.158 -20.290 1.00 0.00 C ATOM 327 CD2 LEU A 89 4.476 14.526 -20.238 1.00 0.00 C ATOM 0 H LEU A 89 1.906 13.469 -16.213 1.00 0.00 H new ATOM 0 HA LEU A 89 3.603 11.525 -17.495 1.00 0.00 H new ATOM 0 HB2 LEU A 89 2.332 13.522 -18.518 1.00 0.00 H new ATOM 0 HB3 LEU A 89 3.568 14.558 -17.834 1.00 0.00 H new ATOM 0 HG LEU A 89 5.256 12.904 -19.032 1.00 0.00 H new ATOM 0 HD11 LEU A 89 4.334 11.957 -21.134 1.00 0.00 H new ATOM 0 HD12 LEU A 89 3.544 11.247 -19.706 1.00 0.00 H new ATOM 0 HD13 LEU A 89 2.705 12.494 -20.659 1.00 0.00 H new ATOM 0 HD21 LEU A 89 5.124 14.315 -21.088 1.00 0.00 H new ATOM 0 HD22 LEU A 89 3.506 14.869 -20.598 1.00 0.00 H new ATOM 0 HD23 LEU A 89 4.929 15.302 -19.620 1.00 0.00 H new ATOM 339 N SER A 90 4.942 13.529 -15.327 1.00 0.00 N ATOM 340 CA SER A 90 6.215 13.847 -14.630 1.00 0.00 C ATOM 341 C SER A 90 6.700 12.636 -13.826 1.00 0.00 C ATOM 342 O SER A 90 7.859 12.276 -13.873 1.00 0.00 O ATOM 343 CB SER A 90 5.995 15.035 -13.691 1.00 0.00 C ATOM 344 OG SER A 90 5.127 15.972 -14.317 1.00 0.00 O ATOM 0 H SER A 90 4.102 13.911 -14.892 1.00 0.00 H new ATOM 0 HA SER A 90 6.973 14.100 -15.371 1.00 0.00 H new ATOM 0 HB2 SER A 90 5.564 14.695 -12.750 1.00 0.00 H new ATOM 0 HB3 SER A 90 6.948 15.507 -13.453 1.00 0.00 H new ATOM 0 HG SER A 90 4.982 16.734 -13.718 1.00 0.00 H new ATOM 350 N ARG A 91 5.832 12.014 -13.074 1.00 0.00 N ATOM 351 CA ARG A 91 6.261 10.842 -12.251 1.00 0.00 C ATOM 352 C ARG A 91 6.205 9.553 -13.079 1.00 0.00 C ATOM 353 O ARG A 91 7.122 8.757 -13.041 1.00 0.00 O ATOM 354 CB ARG A 91 5.341 10.711 -11.038 1.00 0.00 C ATOM 355 CG ARG A 91 5.663 11.820 -10.032 1.00 0.00 C ATOM 356 CD ARG A 91 4.627 11.807 -8.908 1.00 0.00 C ATOM 357 NE ARG A 91 5.119 12.634 -7.769 1.00 0.00 N ATOM 358 CZ ARG A 91 5.946 12.124 -6.898 1.00 0.00 C ATOM 359 NH1 ARG A 91 6.376 12.852 -5.902 1.00 0.00 N ATOM 360 NH2 ARG A 91 6.347 10.888 -7.022 1.00 0.00 N ATOM 0 H ARG A 91 4.847 12.265 -12.993 1.00 0.00 H new ATOM 0 HA ARG A 91 7.288 11.000 -11.922 1.00 0.00 H new ATOM 0 HB2 ARG A 91 4.299 10.779 -11.349 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.472 9.734 -10.573 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.662 11.674 -9.621 1.00 0.00 H new ATOM 0 HG3 ARG A 91 5.662 12.789 -10.531 1.00 0.00 H new ATOM 0 HD2 ARG A 91 3.676 12.197 -9.271 1.00 0.00 H new ATOM 0 HD3 ARG A 91 4.446 10.784 -8.577 1.00 0.00 H new ATOM 0 HE ARG A 91 4.808 13.601 -7.670 1.00 0.00 H new ATOM 0 HH11 ARG A 91 6.065 13.819 -5.805 1.00 0.00 H new ATOM 0 HH12 ARG A 91 7.022 12.454 -5.221 1.00 0.00 H new ATOM 0 HH21 ARG A 91 6.014 10.319 -7.801 1.00 0.00 H new ATOM 0 HH22 ARG A 91 6.993 10.491 -6.340 1.00 0.00 H new ATOM 374 N LEU A 92 5.147 9.330 -13.824 1.00 0.00 N ATOM 375 CA LEU A 92 5.064 8.077 -14.645 1.00 0.00 C ATOM 376 C LEU A 92 6.395 7.866 -15.366 1.00 0.00 C ATOM 377 O LEU A 92 6.725 6.776 -15.788 1.00 0.00 O ATOM 378 CB LEU A 92 3.940 8.197 -15.678 1.00 0.00 C ATOM 379 CG LEU A 92 2.574 8.177 -14.971 1.00 0.00 C ATOM 380 CD1 LEU A 92 1.496 8.669 -15.942 1.00 0.00 C ATOM 381 CD2 LEU A 92 2.231 6.751 -14.497 1.00 0.00 C ATOM 0 H LEU A 92 4.344 9.955 -13.899 1.00 0.00 H new ATOM 0 HA LEU A 92 4.854 7.231 -13.991 1.00 0.00 H new ATOM 0 HB2 LEU A 92 4.052 9.121 -16.245 1.00 0.00 H new ATOM 0 HB3 LEU A 92 4.002 7.376 -16.392 1.00 0.00 H new ATOM 0 HG LEU A 92 2.616 8.832 -14.100 1.00 0.00 H new ATOM 0 HD11 LEU A 92 0.526 8.657 -15.445 1.00 0.00 H new ATOM 0 HD12 LEU A 92 1.728 9.686 -16.259 1.00 0.00 H new ATOM 0 HD13 LEU A 92 1.466 8.015 -16.814 1.00 0.00 H new ATOM 0 HD21 LEU A 92 1.261 6.756 -13.999 1.00 0.00 H new ATOM 0 HD22 LEU A 92 2.194 6.081 -15.356 1.00 0.00 H new ATOM 0 HD23 LEU A 92 2.995 6.406 -13.800 1.00 0.00 H new ATOM 393 N PHE A 93 7.166 8.915 -15.480 1.00 0.00 N ATOM 394 CA PHE A 93 8.503 8.831 -16.135 1.00 0.00 C ATOM 395 C PHE A 93 9.563 9.120 -15.062 1.00 0.00 C ATOM 396 O PHE A 93 9.949 10.256 -14.875 1.00 0.00 O ATOM 397 CB PHE A 93 8.594 9.895 -17.237 1.00 0.00 C ATOM 398 CG PHE A 93 7.846 9.428 -18.464 1.00 0.00 C ATOM 399 CD1 PHE A 93 6.484 9.722 -18.610 1.00 0.00 C ATOM 400 CD2 PHE A 93 8.515 8.701 -19.457 1.00 0.00 C ATOM 401 CE1 PHE A 93 5.794 9.289 -19.749 1.00 0.00 C ATOM 402 CE2 PHE A 93 7.824 8.270 -20.595 1.00 0.00 C ATOM 403 CZ PHE A 93 6.463 8.564 -20.740 1.00 0.00 C ATOM 0 H PHE A 93 6.920 9.844 -15.140 1.00 0.00 H new ATOM 0 HA PHE A 93 8.657 7.846 -16.576 1.00 0.00 H new ATOM 0 HB2 PHE A 93 8.175 10.836 -16.881 1.00 0.00 H new ATOM 0 HB3 PHE A 93 9.638 10.084 -17.487 1.00 0.00 H new ATOM 0 HD1 PHE A 93 5.967 10.282 -17.845 1.00 0.00 H new ATOM 0 HD2 PHE A 93 9.565 8.473 -19.344 1.00 0.00 H new ATOM 0 HE1 PHE A 93 4.744 9.515 -19.862 1.00 0.00 H new ATOM 0 HE2 PHE A 93 8.340 7.711 -21.361 1.00 0.00 H new ATOM 0 HZ PHE A 93 5.929 8.231 -21.618 1.00 0.00 H new ATOM 413 N PRO A 94 10.011 8.113 -14.340 1.00 0.00 N ATOM 414 CA PRO A 94 11.022 8.288 -13.255 1.00 0.00 C ATOM 415 C PRO A 94 12.143 9.256 -13.642 1.00 0.00 C ATOM 416 O PRO A 94 12.915 9.689 -12.813 1.00 0.00 O ATOM 417 CB PRO A 94 11.564 6.873 -13.056 1.00 0.00 C ATOM 418 CG PRO A 94 10.399 5.988 -13.360 1.00 0.00 C ATOM 419 CD PRO A 94 9.614 6.694 -14.474 1.00 0.00 C ATOM 0 HA PRO A 94 10.588 8.723 -12.355 1.00 0.00 H new ATOM 0 HB2 PRO A 94 12.403 6.670 -13.722 1.00 0.00 H new ATOM 0 HB3 PRO A 94 11.923 6.723 -12.038 1.00 0.00 H new ATOM 0 HG2 PRO A 94 10.732 5.001 -13.682 1.00 0.00 H new ATOM 0 HG3 PRO A 94 9.778 5.843 -12.476 1.00 0.00 H new ATOM 0 HD2 PRO A 94 9.870 6.298 -15.457 1.00 0.00 H new ATOM 0 HD3 PRO A 94 8.539 6.566 -14.349 1.00 0.00 H new ATOM 427 N GLY A 95 12.235 9.594 -14.896 1.00 0.00 N ATOM 428 CA GLY A 95 13.304 10.525 -15.349 1.00 0.00 C ATOM 429 C GLY A 95 13.186 11.877 -14.638 1.00 0.00 C ATOM 430 O GLY A 95 14.080 12.696 -14.713 1.00 0.00 O ATOM 0 H GLY A 95 11.611 9.263 -15.632 1.00 0.00 H new ATOM 0 HA2 GLY A 95 14.282 10.088 -15.148 1.00 0.00 H new ATOM 0 HA3 GLY A 95 13.234 10.669 -16.427 1.00 0.00 H new ATOM 434 N TRP A 96 12.100 12.137 -13.954 1.00 0.00 N ATOM 435 CA TRP A 96 11.977 13.456 -13.269 1.00 0.00 C ATOM 436 C TRP A 96 13.124 13.625 -12.276 1.00 0.00 C ATOM 437 O TRP A 96 13.448 14.722 -11.868 1.00 0.00 O ATOM 438 CB TRP A 96 10.640 13.551 -12.531 1.00 0.00 C ATOM 439 CG TRP A 96 10.588 12.515 -11.461 1.00 0.00 C ATOM 440 CD1 TRP A 96 10.208 11.235 -11.649 1.00 0.00 C ATOM 441 CD2 TRP A 96 10.915 12.645 -10.047 1.00 0.00 C ATOM 442 NE1 TRP A 96 10.284 10.564 -10.441 1.00 0.00 N ATOM 443 CE2 TRP A 96 10.714 11.391 -9.424 1.00 0.00 C ATOM 444 CE3 TRP A 96 11.362 13.716 -9.252 1.00 0.00 C ATOM 445 CZ2 TRP A 96 10.948 11.204 -8.062 1.00 0.00 C ATOM 446 CZ3 TRP A 96 11.598 13.532 -7.879 1.00 0.00 C ATOM 447 CH2 TRP A 96 11.392 12.278 -7.286 1.00 0.00 C ATOM 0 H TRP A 96 11.307 11.505 -13.842 1.00 0.00 H new ATOM 0 HA TRP A 96 12.021 14.247 -14.018 1.00 0.00 H new ATOM 0 HB2 TRP A 96 10.522 14.544 -12.097 1.00 0.00 H new ATOM 0 HB3 TRP A 96 9.816 13.409 -13.230 1.00 0.00 H new ATOM 0 HD1 TRP A 96 9.895 10.804 -12.589 1.00 0.00 H new ATOM 0 HE1 TRP A 96 10.051 9.579 -10.318 1.00 0.00 H new ATOM 0 HE3 TRP A 96 11.525 14.685 -9.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 10.787 10.236 -7.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 11.940 14.361 -7.277 1.00 0.00 H new ATOM 0 HH2 TRP A 96 11.576 12.142 -6.231 1.00 0.00 H new ATOM 458 N LYS A 97 13.743 12.549 -11.886 1.00 0.00 N ATOM 459 CA LYS A 97 14.871 12.651 -10.925 1.00 0.00 C ATOM 460 C LYS A 97 16.021 13.417 -11.565 1.00 0.00 C ATOM 461 O LYS A 97 16.992 13.756 -10.921 1.00 0.00 O ATOM 462 CB LYS A 97 15.338 11.251 -10.530 1.00 0.00 C ATOM 463 CG LYS A 97 15.890 10.495 -11.747 1.00 0.00 C ATOM 464 CD LYS A 97 16.391 9.110 -11.312 1.00 0.00 C ATOM 465 CE LYS A 97 15.242 8.287 -10.707 1.00 0.00 C ATOM 466 NZ LYS A 97 15.133 8.581 -9.249 1.00 0.00 N ATOM 0 H LYS A 97 13.516 11.603 -12.192 1.00 0.00 H new ATOM 0 HA LYS A 97 14.539 13.182 -10.033 1.00 0.00 H new ATOM 0 HB2 LYS A 97 16.108 11.323 -9.762 1.00 0.00 H new ATOM 0 HB3 LYS A 97 14.507 10.694 -10.097 1.00 0.00 H new ATOM 0 HG2 LYS A 97 15.114 10.390 -12.505 1.00 0.00 H new ATOM 0 HG3 LYS A 97 16.704 11.061 -12.200 1.00 0.00 H new ATOM 0 HD2 LYS A 97 16.811 8.583 -12.169 1.00 0.00 H new ATOM 0 HD3 LYS A 97 17.192 9.220 -10.581 1.00 0.00 H new ATOM 0 HE2 LYS A 97 14.305 8.528 -11.208 1.00 0.00 H new ATOM 0 HE3 LYS A 97 15.422 7.223 -10.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 15.256 7.702 -8.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 15.870 9.262 -8.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 14.196 8.985 -9.045 1.00 0.00 H new ATOM 480 N ALA A 98 15.918 13.682 -12.833 1.00 0.00 N ATOM 481 CA ALA A 98 16.988 14.420 -13.549 1.00 0.00 C ATOM 482 C ALA A 98 16.553 15.867 -13.702 1.00 0.00 C ATOM 483 O ALA A 98 17.341 16.745 -13.994 1.00 0.00 O ATOM 484 CB ALA A 98 17.168 13.807 -14.935 1.00 0.00 C ATOM 0 H ALA A 98 15.123 13.413 -13.413 1.00 0.00 H new ATOM 0 HA ALA A 98 17.925 14.363 -12.995 1.00 0.00 H new ATOM 0 HB1 ALA A 98 17.952 14.342 -15.470 1.00 0.00 H new ATOM 0 HB2 ALA A 98 17.447 12.758 -14.835 1.00 0.00 H new ATOM 0 HB3 ALA A 98 16.233 13.883 -15.490 1.00 0.00 H new ATOM 490 N TRP A 99 15.287 16.110 -13.539 1.00 0.00 N ATOM 491 CA TRP A 99 14.767 17.485 -13.706 1.00 0.00 C ATOM 492 C TRP A 99 15.211 18.367 -12.536 1.00 0.00 C ATOM 493 O TRP A 99 14.780 19.496 -12.408 1.00 0.00 O ATOM 494 CB TRP A 99 13.239 17.453 -13.778 1.00 0.00 C ATOM 495 CG TRP A 99 12.785 16.586 -14.920 1.00 0.00 C ATOM 496 CD1 TRP A 99 13.595 15.909 -15.780 1.00 0.00 C ATOM 497 CD2 TRP A 99 11.419 16.298 -15.348 1.00 0.00 C ATOM 498 NE1 TRP A 99 12.815 15.220 -16.682 1.00 0.00 N ATOM 499 CE2 TRP A 99 11.471 15.428 -16.464 1.00 0.00 C ATOM 500 CE3 TRP A 99 10.154 16.694 -14.876 1.00 0.00 C ATOM 501 CZ2 TRP A 99 10.314 14.974 -17.092 1.00 0.00 C ATOM 502 CZ3 TRP A 99 8.985 16.236 -15.508 1.00 0.00 C ATOM 503 CH2 TRP A 99 9.066 15.378 -16.614 1.00 0.00 C ATOM 0 H TRP A 99 14.587 15.409 -13.296 1.00 0.00 H new ATOM 0 HA TRP A 99 15.165 17.902 -14.631 1.00 0.00 H new ATOM 0 HB2 TRP A 99 12.833 17.073 -12.841 1.00 0.00 H new ATOM 0 HB3 TRP A 99 12.854 18.465 -13.906 1.00 0.00 H new ATOM 0 HD1 TRP A 99 14.675 15.912 -15.758 1.00 0.00 H new ATOM 0 HE1 TRP A 99 13.188 14.627 -17.423 1.00 0.00 H new ATOM 0 HE3 TRP A 99 10.081 17.353 -14.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 99 10.382 14.313 -17.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 99 8.019 16.547 -15.139 1.00 0.00 H new ATOM 0 HH2 TRP A 99 8.164 15.030 -17.096 1.00 0.00 H new ATOM 514 N VAL A 100 16.065 17.864 -11.683 1.00 0.00 N ATOM 515 CA VAL A 100 16.536 18.676 -10.523 1.00 0.00 C ATOM 516 C VAL A 100 16.870 20.100 -10.981 1.00 0.00 C ATOM 517 O VAL A 100 17.185 20.267 -12.149 1.00 0.00 O ATOM 518 CB VAL A 100 17.789 18.029 -9.933 1.00 0.00 C ATOM 519 CG1 VAL A 100 17.503 16.564 -9.609 1.00 0.00 C ATOM 520 CG2 VAL A 100 18.934 18.110 -10.947 1.00 0.00 C ATOM 521 OXT VAL A 100 16.805 20.997 -10.157 1.00 0.00 O ATOM 0 H VAL A 100 16.457 16.924 -11.740 1.00 0.00 H new ATOM 0 HA VAL A 100 15.749 18.718 -9.770 1.00 0.00 H new ATOM 0 HB VAL A 100 18.072 18.556 -9.022 1.00 0.00 H new ATOM 0 HG11 VAL A 100 18.397 16.103 -9.188 1.00 0.00 H new ATOM 0 HG12 VAL A 100 16.689 16.503 -8.886 1.00 0.00 H new ATOM 0 HG13 VAL A 100 17.219 16.039 -10.521 1.00 0.00 H new ATOM 0 HG21 VAL A 100 19.827 17.648 -10.525 1.00 0.00 H new ATOM 0 HG22 VAL A 100 18.650 17.585 -11.859 1.00 0.00 H new ATOM 0 HG23 VAL A 100 19.141 19.155 -11.179 1.00 0.00 H new TER 531 VAL A 100