USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 132 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 61 HIS : no HD1:sc= -0.241 K(o=-0.24,f=-2.6!) USER MOD Single : A 67 GLN : amide:sc= -0.434 K(o=-0.43,f=-2.2) USER MOD Single : A 69 HIS : no HE2:sc= -2.46! C(o=-2.5!,f=-5.4!) USER MOD Single : A 75 GLN : amide:sc= -1.06 X(o=-1.1,f=-1) USER MOD Single : A 77 HIS : no HD1:sc= -3.28! C(o=-3.3!,f=-4.4!) USER MOD Single : A 83 GLN :FLIP amide:sc= -0.0341 F(o=-2.2!,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 0.499 -2.764 38.620 1.00 0.00 N ATOM 2 CA HIS A 61 1.881 -2.337 38.424 1.00 0.00 C ATOM 3 C HIS A 61 2.806 -2.571 39.626 1.00 0.00 C ATOM 4 O HIS A 61 2.538 -2.150 40.749 1.00 0.00 O ATOM 5 CB HIS A 61 1.897 -0.853 38.009 1.00 0.00 C ATOM 6 CG HIS A 61 3.286 -0.270 37.989 1.00 0.00 C ATOM 7 ND1 HIS A 61 3.753 0.729 38.814 1.00 0.00 N ATOM 8 CD2 HIS A 61 4.354 -0.768 37.296 1.00 0.00 C ATOM 9 CE1 HIS A 61 5.079 0.823 38.621 1.00 0.00 C ATOM 10 NE2 HIS A 61 5.494 -0.096 37.731 1.00 0.00 N ATOM 0 HA HIS A 61 2.288 -2.968 37.634 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.451 -0.752 37.020 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.277 -0.280 38.699 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.320 -1.544 36.545 1.00 0.00 H new ATOM 0 HE1 HIS A 61 5.723 1.538 39.112 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.454 -0.267 37.433 1.00 0.00 H new ATOM 18 N GLY A 62 3.956 -3.183 39.334 1.00 0.00 N ATOM 19 CA GLY A 62 4.949 -3.598 40.308 1.00 0.00 C ATOM 20 C GLY A 62 6.360 -3.578 39.744 1.00 0.00 C ATOM 21 O GLY A 62 7.137 -4.453 40.103 1.00 0.00 O ATOM 0 H GLY A 62 4.224 -3.408 38.376 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.899 -2.941 41.176 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.714 -4.604 40.656 1.00 0.00 H new ATOM 25 N GLY A 63 6.674 -2.670 38.816 1.00 0.00 N ATOM 26 CA GLY A 63 8.003 -2.524 38.223 1.00 0.00 C ATOM 27 C GLY A 63 7.984 -2.508 36.696 1.00 0.00 C ATOM 28 O GLY A 63 8.932 -2.010 36.099 1.00 0.00 O ATOM 0 H GLY A 63 5.996 -2.002 38.449 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.455 -1.600 38.584 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.637 -3.343 38.563 1.00 0.00 H new ATOM 32 N GLY A 64 6.903 -2.983 36.060 1.00 0.00 N ATOM 33 CA GLY A 64 6.654 -2.722 34.637 1.00 0.00 C ATOM 34 C GLY A 64 6.401 -3.961 33.780 1.00 0.00 C ATOM 35 O GLY A 64 6.423 -3.860 32.560 1.00 0.00 O ATOM 0 H GLY A 64 6.186 -3.551 36.511 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.793 -2.059 34.551 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.510 -2.186 34.228 1.00 0.00 H new ATOM 39 N TRP A 65 6.185 -5.125 34.392 1.00 0.00 N ATOM 40 CA TRP A 65 6.290 -6.428 33.727 1.00 0.00 C ATOM 41 C TRP A 65 4.950 -7.168 33.728 1.00 0.00 C ATOM 42 O TRP A 65 4.097 -6.863 32.905 1.00 0.00 O ATOM 43 CB TRP A 65 7.450 -7.207 34.371 1.00 0.00 C ATOM 44 CG TRP A 65 7.703 -6.891 35.803 1.00 0.00 C ATOM 45 CD1 TRP A 65 6.779 -6.847 36.781 1.00 0.00 C ATOM 46 CD2 TRP A 65 8.953 -6.455 36.411 1.00 0.00 C ATOM 47 NE1 TRP A 65 7.350 -6.324 37.902 1.00 0.00 N ATOM 48 CE2 TRP A 65 8.709 -6.144 37.775 1.00 0.00 C ATOM 49 CE3 TRP A 65 10.268 -6.293 35.938 1.00 0.00 C ATOM 50 CZ2 TRP A 65 9.727 -5.726 38.643 1.00 0.00 C ATOM 51 CZ3 TRP A 65 11.302 -5.861 36.792 1.00 0.00 C ATOM 52 CH2 TRP A 65 11.034 -5.584 38.145 1.00 0.00 C ATOM 0 H TRP A 65 5.929 -5.193 35.377 1.00 0.00 H new ATOM 0 HA TRP A 65 6.524 -6.305 32.670 1.00 0.00 H new ATOM 0 HB2 TRP A 65 7.245 -8.274 34.281 1.00 0.00 H new ATOM 0 HB3 TRP A 65 8.360 -7.008 33.805 1.00 0.00 H new ATOM 0 HD1 TRP A 65 5.753 -7.173 36.692 1.00 0.00 H new ATOM 0 HE1 TRP A 65 6.826 -6.091 38.746 1.00 0.00 H new ATOM 0 HE3 TRP A 65 10.489 -6.503 34.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 9.510 -5.516 39.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 12.304 -5.742 36.407 1.00 0.00 H new ATOM 0 HH2 TRP A 65 11.831 -5.263 38.800 1.00 0.00 H new ATOM 63 N GLY A 66 4.750 -8.123 34.646 1.00 0.00 N ATOM 64 CA GLY A 66 3.541 -8.953 34.727 1.00 0.00 C ATOM 65 C GLY A 66 2.591 -8.583 35.873 1.00 0.00 C ATOM 66 O GLY A 66 1.561 -9.226 36.037 1.00 0.00 O ATOM 0 H GLY A 66 5.437 -8.344 35.367 1.00 0.00 H new ATOM 0 HA2 GLY A 66 2.999 -8.877 33.784 1.00 0.00 H new ATOM 0 HA3 GLY A 66 3.838 -9.996 34.841 1.00 0.00 H new ATOM 70 N GLN A 67 2.952 -7.607 36.712 1.00 0.00 N ATOM 71 CA GLN A 67 2.068 -6.935 37.650 1.00 0.00 C ATOM 72 C GLN A 67 1.138 -5.916 36.965 1.00 0.00 C ATOM 73 O GLN A 67 -0.046 -5.883 37.289 1.00 0.00 O ATOM 74 CB GLN A 67 2.941 -6.238 38.697 1.00 0.00 C ATOM 75 CG GLN A 67 3.326 -7.160 39.840 1.00 0.00 C ATOM 76 CD GLN A 67 4.318 -8.220 39.404 1.00 0.00 C ATOM 77 OE1 GLN A 67 5.506 -7.959 39.340 1.00 0.00 O ATOM 78 NE2 GLN A 67 3.875 -9.396 39.002 1.00 0.00 N ATOM 0 H GLN A 67 3.908 -7.254 36.752 1.00 0.00 H new ATOM 0 HA GLN A 67 1.416 -7.677 38.111 1.00 0.00 H new ATOM 0 HB2 GLN A 67 3.845 -5.861 38.219 1.00 0.00 H new ATOM 0 HB3 GLN A 67 2.407 -5.375 39.095 1.00 0.00 H new ATOM 0 HG2 GLN A 67 3.756 -6.572 40.651 1.00 0.00 H new ATOM 0 HG3 GLN A 67 2.431 -7.641 40.235 1.00 0.00 H new ATOM 0 HE21 GLN A 67 2.880 -9.612 39.057 1.00 0.00 H new ATOM 0 HE22 GLN A 67 4.528 -10.089 38.637 1.00 0.00 H new ATOM 87 N PRO A 68 1.650 -5.017 36.101 1.00 0.00 N ATOM 88 CA PRO A 68 0.808 -4.195 35.251 1.00 0.00 C ATOM 89 C PRO A 68 0.238 -5.053 34.110 1.00 0.00 C ATOM 90 O PRO A 68 0.740 -6.145 33.834 1.00 0.00 O ATOM 91 CB PRO A 68 1.743 -3.104 34.728 1.00 0.00 C ATOM 92 CG PRO A 68 3.144 -3.721 34.752 1.00 0.00 C ATOM 93 CD PRO A 68 3.005 -4.972 35.593 1.00 0.00 C ATOM 0 HA PRO A 68 -0.048 -3.766 35.771 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.465 -2.800 33.719 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.696 -2.213 35.354 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.488 -3.958 33.745 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.871 -3.033 35.184 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.219 -5.859 34.996 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.721 -4.961 36.415 1.00 0.00 H new ATOM 101 N HIS A 69 -0.757 -4.520 33.392 1.00 0.00 N ATOM 102 CA HIS A 69 -1.603 -5.289 32.486 1.00 0.00 C ATOM 103 C HIS A 69 -2.313 -6.446 33.220 1.00 0.00 C ATOM 104 O HIS A 69 -2.168 -6.620 34.425 1.00 0.00 O ATOM 105 CB HIS A 69 -0.849 -5.658 31.192 1.00 0.00 C ATOM 106 CG HIS A 69 -1.747 -6.266 30.147 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.560 -7.486 29.537 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.007 -5.831 29.836 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.691 -7.788 28.879 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.609 -6.828 29.078 1.00 0.00 N ATOM 0 H HIS A 69 -0.997 -3.529 33.428 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.426 -4.665 32.138 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.378 -4.764 30.784 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.049 -6.359 31.430 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -0.716 -8.057 29.578 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.450 -4.890 30.125 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.840 -8.673 28.278 1.00 0.00 H new ATOM 118 N GLY A 70 -3.235 -7.137 32.541 1.00 0.00 N ATOM 119 CA GLY A 70 -4.263 -7.914 33.219 1.00 0.00 C ATOM 120 C GLY A 70 -5.569 -8.068 32.457 1.00 0.00 C ATOM 121 O GLY A 70 -6.568 -8.377 33.099 1.00 0.00 O ATOM 0 H GLY A 70 -3.285 -7.170 31.523 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.865 -8.907 33.430 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.475 -7.445 34.180 1.00 0.00 H new ATOM 125 N GLY A 71 -5.632 -7.766 31.159 1.00 0.00 N ATOM 126 CA GLY A 71 -6.828 -7.929 30.339 1.00 0.00 C ATOM 127 C GLY A 71 -6.936 -6.790 29.337 1.00 0.00 C ATOM 128 O GLY A 71 -6.751 -7.006 28.146 1.00 0.00 O ATOM 0 H GLY A 71 -4.836 -7.394 30.641 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.790 -8.883 29.813 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.714 -7.950 30.974 1.00 0.00 H new ATOM 132 N GLY A 72 -7.215 -5.575 29.819 1.00 0.00 N ATOM 133 CA GLY A 72 -7.356 -4.418 28.930 1.00 0.00 C ATOM 134 C GLY A 72 -7.959 -3.177 29.588 1.00 0.00 C ATOM 135 O GLY A 72 -8.480 -2.317 28.890 1.00 0.00 O ATOM 0 H GLY A 72 -7.346 -5.368 30.809 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.374 -4.161 28.532 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.979 -4.702 28.082 1.00 0.00 H new ATOM 139 N TRP A 73 -7.944 -3.106 30.921 1.00 0.00 N ATOM 140 CA TRP A 73 -8.816 -2.228 31.707 1.00 0.00 C ATOM 141 C TRP A 73 -7.987 -1.377 32.682 1.00 0.00 C ATOM 142 O TRP A 73 -7.126 -0.635 32.224 1.00 0.00 O ATOM 143 CB TRP A 73 -9.914 -3.109 32.337 1.00 0.00 C ATOM 144 CG TRP A 73 -9.546 -4.513 32.662 1.00 0.00 C ATOM 145 CD1 TRP A 73 -8.377 -4.913 33.192 1.00 0.00 C ATOM 146 CD2 TRP A 73 -10.322 -5.720 32.406 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.369 -6.278 33.244 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.541 -6.840 32.793 1.00 0.00 C ATOM 149 CE3 TRP A 73 -11.598 -5.979 31.871 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.990 -8.160 32.654 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -12.070 -7.298 31.728 1.00 0.00 C ATOM 152 CH2 TRP A 73 -11.269 -8.387 32.119 1.00 0.00 C ATOM 0 H TRP A 73 -7.315 -3.667 31.495 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.326 -1.484 31.095 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -10.252 -2.626 33.254 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.764 -3.130 31.656 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.579 -4.264 33.521 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.576 -6.824 33.582 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -12.224 -5.154 31.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.364 -8.988 32.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -13.052 -7.475 31.316 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.637 -9.396 32.008 1.00 0.00 H new ATOM 163 N GLY A 74 -8.186 -1.505 34.000 1.00 0.00 N ATOM 164 CA GLY A 74 -7.467 -0.719 35.010 1.00 0.00 C ATOM 165 C GLY A 74 -6.220 -1.403 35.575 1.00 0.00 C ATOM 166 O GLY A 74 -5.525 -0.818 36.396 1.00 0.00 O ATOM 0 H GLY A 74 -8.856 -2.163 34.398 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.175 0.235 34.570 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -8.148 -0.496 35.832 1.00 0.00 H new ATOM 170 N GLN A 75 -5.955 -2.644 35.161 1.00 0.00 N ATOM 171 CA GLN A 75 -4.735 -3.382 35.431 1.00 0.00 C ATOM 172 C GLN A 75 -3.583 -2.870 34.540 1.00 0.00 C ATOM 173 O GLN A 75 -2.469 -2.691 35.033 1.00 0.00 O ATOM 174 CB GLN A 75 -5.001 -4.879 35.225 1.00 0.00 C ATOM 175 CG GLN A 75 -5.760 -5.588 36.353 1.00 0.00 C ATOM 176 CD GLN A 75 -7.044 -4.883 36.777 1.00 0.00 C ATOM 177 OE1 GLN A 75 -7.054 -4.028 37.645 1.00 0.00 O ATOM 178 NE2 GLN A 75 -8.156 -5.154 36.119 1.00 0.00 N ATOM 0 H GLN A 75 -6.620 -3.180 34.603 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.427 -3.226 36.465 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.564 -5.004 34.300 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.044 -5.382 35.086 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.003 -6.601 36.032 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.104 -5.676 37.219 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.157 -5.868 35.391 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.015 -4.649 36.339 1.00 0.00 H new ATOM 187 N PRO A 76 -3.785 -2.659 33.220 1.00 0.00 N ATOM 188 CA PRO A 76 -2.947 -1.750 32.444 1.00 0.00 C ATOM 189 C PRO A 76 -3.340 -0.296 32.773 1.00 0.00 C ATOM 190 O PRO A 76 -4.018 -0.046 33.764 1.00 0.00 O ATOM 191 CB PRO A 76 -3.190 -2.149 30.988 1.00 0.00 C ATOM 192 CG PRO A 76 -4.656 -2.571 30.985 1.00 0.00 C ATOM 193 CD PRO A 76 -4.906 -3.099 32.398 1.00 0.00 C ATOM 0 HA PRO A 76 -1.882 -1.814 32.667 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -3.008 -1.318 30.307 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.535 -2.964 30.679 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.310 -1.730 30.754 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.846 -3.339 30.235 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.847 -2.716 32.792 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.980 -4.186 32.396 1.00 0.00 H new ATOM 201 N HIS A 77 -2.910 0.665 31.949 1.00 0.00 N ATOM 202 CA HIS A 77 -2.783 2.076 32.301 1.00 0.00 C ATOM 203 C HIS A 77 -1.669 2.272 33.344 1.00 0.00 C ATOM 204 O HIS A 77 -0.980 1.317 33.709 1.00 0.00 O ATOM 205 CB HIS A 77 -4.145 2.738 32.593 1.00 0.00 C ATOM 206 CG HIS A 77 -4.064 4.237 32.699 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.549 4.988 33.746 1.00 0.00 N ATOM 208 CD2 HIS A 77 -3.303 5.060 31.910 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.089 6.239 33.596 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.295 6.310 32.517 1.00 0.00 N ATOM 0 H HIS A 77 -2.632 0.471 30.987 1.00 0.00 H new ATOM 0 HA HIS A 77 -2.443 2.643 31.435 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -4.847 2.473 31.803 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.546 2.335 33.523 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -2.804 4.789 30.991 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.323 7.067 34.248 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -2.780 7.131 32.200 1.00 0.00 H new ATOM 218 N GLY A 78 -1.358 3.533 33.668 1.00 0.00 N ATOM 219 CA GLY A 78 -0.067 3.937 34.211 1.00 0.00 C ATOM 220 C GLY A 78 0.460 5.276 33.703 1.00 0.00 C ATOM 221 O GLY A 78 1.636 5.539 33.913 1.00 0.00 O ATOM 0 H GLY A 78 -2.010 4.309 33.556 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -0.146 3.984 35.297 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.665 3.164 33.978 1.00 0.00 H new ATOM 225 N GLY A 79 -0.316 6.085 32.976 1.00 0.00 N ATOM 226 CA GLY A 79 0.076 7.424 32.550 1.00 0.00 C ATOM 227 C GLY A 79 -0.411 7.694 31.135 1.00 0.00 C ATOM 228 O GLY A 79 -1.390 8.406 30.949 1.00 0.00 O ATOM 0 H GLY A 79 -1.250 5.819 32.663 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -0.340 8.166 33.232 1.00 0.00 H new ATOM 0 HA3 GLY A 79 1.161 7.523 32.593 1.00 0.00 H new ATOM 232 N GLY A 80 0.258 7.120 30.133 1.00 0.00 N ATOM 233 CA GLY A 80 -0.062 7.429 28.739 1.00 0.00 C ATOM 234 C GLY A 80 0.837 6.733 27.719 1.00 0.00 C ATOM 235 O GLY A 80 0.880 7.152 26.569 1.00 0.00 O ATOM 0 H GLY A 80 1.015 6.448 30.258 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -1.097 7.148 28.545 1.00 0.00 H new ATOM 0 HA3 GLY A 80 0.009 8.507 28.592 1.00 0.00 H new ATOM 239 N TRP A 81 1.587 5.708 28.127 1.00 0.00 N ATOM 240 CA TRP A 81 2.735 5.192 27.379 1.00 0.00 C ATOM 241 C TRP A 81 2.629 3.669 27.295 1.00 0.00 C ATOM 242 O TRP A 81 1.532 3.153 27.106 1.00 0.00 O ATOM 243 CB TRP A 81 4.000 5.728 28.073 1.00 0.00 C ATOM 244 CG TRP A 81 3.908 5.859 29.547 1.00 0.00 C ATOM 245 CD1 TRP A 81 3.456 4.908 30.382 1.00 0.00 C ATOM 246 CD2 TRP A 81 4.159 7.039 30.356 1.00 0.00 C ATOM 247 NE1 TRP A 81 3.254 5.475 31.613 1.00 0.00 N ATOM 248 CE2 TRP A 81 3.740 6.764 31.684 1.00 0.00 C ATOM 249 CE3 TRP A 81 4.679 8.314 30.083 1.00 0.00 C ATOM 250 CZ2 TRP A 81 3.820 7.724 32.703 1.00 0.00 C ATOM 251 CZ3 TRP A 81 4.772 9.288 31.095 1.00 0.00 C ATOM 252 CH2 TRP A 81 4.347 8.993 32.405 1.00 0.00 C ATOM 0 H TRP A 81 1.412 5.206 28.998 1.00 0.00 H new ATOM 0 HA TRP A 81 2.771 5.529 26.343 1.00 0.00 H new ATOM 0 HB2 TRP A 81 4.833 5.066 27.835 1.00 0.00 H new ATOM 0 HB3 TRP A 81 4.239 6.705 27.652 1.00 0.00 H new ATOM 0 HD1 TRP A 81 3.282 3.873 30.126 1.00 0.00 H new ATOM 0 HE1 TRP A 81 2.796 4.998 32.389 1.00 0.00 H new ATOM 0 HE3 TRP A 81 5.012 8.551 29.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 81 3.482 7.492 33.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 81 5.171 10.265 30.866 1.00 0.00 H new ATOM 0 HH2 TRP A 81 4.426 9.741 33.180 1.00 0.00 H new ATOM 263 N GLY A 82 3.735 2.942 27.469 1.00 0.00 N ATOM 264 CA GLY A 82 3.778 1.479 27.487 1.00 0.00 C ATOM 265 C GLY A 82 3.236 0.897 28.797 1.00 0.00 C ATOM 266 O GLY A 82 3.852 0.020 29.390 1.00 0.00 O ATOM 0 H GLY A 82 4.652 3.368 27.605 1.00 0.00 H new ATOM 0 HA2 GLY A 82 3.196 1.090 26.651 1.00 0.00 H new ATOM 0 HA3 GLY A 82 4.806 1.146 27.342 1.00 0.00 H new ATOM 270 N GLN A 83 2.124 1.435 29.298 1.00 0.00 N ATOM 271 CA GLN A 83 1.389 1.019 30.462 1.00 0.00 C ATOM 272 C GLN A 83 -0.088 0.840 30.102 1.00 0.00 C ATOM 273 O GLN A 83 -0.624 -0.241 30.339 1.00 0.00 O ATOM 274 CB GLN A 83 1.600 2.061 31.564 1.00 0.00 C ATOM 275 CG GLN A 83 2.810 1.742 32.443 1.00 0.00 C ATOM 276 CD GLN A 83 2.338 0.910 33.634 1.00 0.00 C ATOM 277 OE1 GLN A 83 1.592 -0.143 33.350 1.00 0.00 O flip ATOM 278 NE2 GLN A 83 2.479 1.295 34.784 1.00 0.00 N flip ATOM 0 H GLN A 83 1.688 2.242 28.851 1.00 0.00 H new ATOM 0 HA GLN A 83 1.746 0.056 30.829 1.00 0.00 H new ATOM 0 HB2 GLN A 83 1.732 3.044 31.111 1.00 0.00 H new ATOM 0 HB3 GLN A 83 0.706 2.114 32.186 1.00 0.00 H new ATOM 0 HG2 GLN A 83 3.559 1.194 31.872 1.00 0.00 H new ATOM 0 HG3 GLN A 83 3.281 2.663 32.787 1.00 0.00 H new ATOM 0 HE21 GLN A 83 3.059 2.110 34.981 1.00 0.00 H new ATOM 0 HE22 GLN A 83 2.016 0.801 35.547 1.00 0.00 H new ATOM 287 N PRO A 84 -0.782 1.855 29.550 1.00 0.00 N ATOM 288 CA PRO A 84 -1.985 1.611 28.766 1.00 0.00 C ATOM 289 C PRO A 84 -1.626 0.891 27.456 1.00 0.00 C ATOM 290 O PRO A 84 -0.470 0.549 27.211 1.00 0.00 O ATOM 291 CB PRO A 84 -2.616 2.990 28.559 1.00 0.00 C ATOM 292 CG PRO A 84 -1.423 3.944 28.594 1.00 0.00 C ATOM 293 CD PRO A 84 -0.474 3.279 29.582 1.00 0.00 C ATOM 0 HA PRO A 84 -2.697 0.950 29.260 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -3.148 3.048 27.609 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -3.337 3.222 29.343 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -0.967 4.055 27.610 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -1.714 4.941 28.924 1.00 0.00 H new ATOM 0 HD2 PRO A 84 0.565 3.458 29.304 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -0.610 3.684 30.585 1.00 0.00 H new TER 301 PRO A 84