Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 211.62 282 0.0994 3.68 249 149.9 0.68 84 7.2809 30.06 2 214.40 296 0.0992 3.85 259 147.4 0.69 89 7.3516 33.99 3 215.39 336 0.1002 3.71 231 144.5 0.75 90 7.7501 36.45 4 216.32 312 0.0989 4.11 257 151.9 0.70 93 7.7082 34.13 5 218.68 325 0.0988 3.80 257 151.5 0.73 79 7.6238 32.73 6 219.12 314 0.0999 3.79 246 147.4 0.85 86 7.6026 31.68 7 220.29 311 0.0994 3.82 264 150.5 0.79 85 7.2766 30.84 8 222.54 323 0.1009 3.82 262 151.2 0.77 86 7.6495 36.26 9 223.45 338 0.1037 3.77 241 141.8 0.73 79 7.4934 32.31 10 223.62 345 0.1013 4.19 249 151.7 0.75 87 7.2726 28.82 11 223.64 317 0.0986 3.77 242 150.9 0.89 85 8.1851 37.28 12 224.35 319 0.0997 3.77 262 150.9 0.84 93 7.7119 31.19 13 224.49 335 0.1000 3.73 259 153.5 0.87 86 7.5205 31.53 14 224.78 313 0.1015 3.80 249 150.2 0.79 86 7.8284 35.25 15 225.36 326 0.1020 3.76 258 154.2 0.70 89 7.5639 30.31 16 225.60 331 0.1011 3.79 261 151.9 0.87 84 7.7178 34.01 17 226.19 313 0.1002 3.76 251 151.3 0.83 91 8.0538 32.81 18 226.77 327 0.1002 3.75 254 153.0 0.83 81 7.7001 32.68 19 226.83 334 0.1027 3.84 251 150.0 0.79 80 7.3114 30.20 20 228.65 332 0.1022 3.88 254 152.5 0.90 89 7.6852 33.35 Ave 222.10 321 0.1005 3.82 253 150.3 0.79 86 7.6144 32.79 +/- 4.60 15 0.0013 0.12 8 2.9 0.07 4 0.2403 2.26 Min 211.62 282 0.0986 3.68 231 141.8 0.68 79 7.2726 28.82 Max 228.65 345 0.1037 4.19 264 154.2 0.90 93 8.1851 37.28 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 43 - HA TRP 72 3.44 16 0.15 0.34 + ++ ++++*+ +++++ ++ peak 1632 Upper H ARG 44 - HD3 ARG 44 5.36 10 0.09 0.16 + + ++* + + ++ + peak 1834 Upper H ARG 44 - HD1 TRP 72 5.50 8 0.11 0.28 + + ++ + + *+ peak 647 Upper HA ARG 44 - HZ PHE 47 5.50 19 0.27 0.37 ++++++++++++*++++ ++ peak 1842 Upper H LEU 45 - HG LEU 45 3.84 11 0.14 0.38 + + * +++ + ++ ++ peak 686 Upper H ARG 46 - QD2 LEU 68 5.50 9 0.15 0.39 ++ +++ * + ++ peak 2532 Upper HB2 PHE 47 - HB3 TRP 72 5.50 15 0.22 0.50 + +++*+++++ +++++ peak 1976 Upper QD PHE 47 - HG LEU 65 4.23 11 0.51 1.06 + ++++*+ + ++ + peak 305 Upper QD PHE 47 - H ARG 70 5.50 15 0.19 0.49 +++ +++++++*+ ++ + peak 97 Upper QE PHE 47 - HG LEU 65 3.76 11 0.25 0.65 + ++++*+ + ++ + peak 317 Upper QE PHE 47 - QG1 VAL 88 5.34 12 0.14 0.30 ++++ + +*++ + + + peak 2762 Upper QE PHE 47 - H PHE 92 5.50 6 0.05 0.18 ++ + ++ * peak 425 Upper HZ PHE 47 - H CYS 69 5.50 7 0.09 0.29 + ++ +* ++ peak 86 Upper HZ PHE 47 - HA CYS 69 5.50 13 0.15 0.63 +++ +++ +++* + + + peak 285 Upper HZ PHE 47 - H VAL 88 4.52 11 0.11 0.24 ++ ++++ + + *+ + peak 321 Upper HZ PHE 47 - HA GLN 91 4.42 9 0.09 0.27 + + *++ +++ + peak 87 Upper H PHE 50 - QD2 LEU 65 4.54 12 0.12 0.24 ++ + +++ + *+ +++ peak 779 Upper H PHE 50 - QD1 LEU 68 5.50 9 0.22 0.61 ++ *++ + + ++ peak 778 Upper HA PHE 50 - HB3 HIS 51 5.50 8 0.06 0.16 *+ ++ ++++ peak 2038 Upper HA PHE 50 - HD2 HIS 51 5.08 11 0.27 0.64 + ++* +++ ++++ peak 69 Upper HB2 PHE 50 - QD2 LEU 65 3.90 14 0.14 0.32 ++ + +*++ +++++ ++ peak 2359 Upper HB2 PHE 50 - QB ALA 95 4.96 20 0.73 0.86 +++++++*++++++++++++ peak 2012 Upper HB3 PHE 50 - QD1 LEU 68 4.72 7 0.09 0.32 + + + + * ++ peak 2009 Upper QD PHE 50 - QD2 LEU 65 3.74 18 0.16 0.26 ++++++*++++ +++++++ peak 281 Upper QD PHE 50 - HA PHE 92 4.92 17 0.22 0.41 +++ +++++ ++++ ++*++ peak 3240 Upper QD PHE 50 - QB ALA 95 3.77 20 0.49 0.69 +++*++++++++++++++++ peak 278 Upper QD PHE 50 - QB ALA 395 3.01 20 3.81 4.14 +++++++++*++++++++++ peak 8165 Upper QE PHE 50 - QG GLU 53 5.50 12 0.17 0.54 ++ + +++ + *+++ + peak 2090 Upper QE PHE 50 - H LEU 62 5.22 15 0.12 0.31 + +++++++ * ++++++ peak 78 Upper QE PHE 50 - QB ALA 95 4.10 10 0.20 1.00 ++* +++ ++++ peak 1723 Upper QE PHE 50 - QB ALA 395 3.33 20 2.12 2.35 +++++++++*++++++++++ peak 8164 Upper HE1 HIS 51 - HA GLU 53 4.91 9 0.41 1.05 + ++ ++ +*++ peak 64 Upper H TYR 52 - HD2 PRO 97 5.50 19 0.28 0.46 +++*+++++++++++++++ peak 789 Upper QB TYR 52 - QB ALA 61 4.85 10 0.13 0.36 + +++ + * + ++ + peak 1602 Upper QD TYR 52 - HA GLU 54 4.61 15 0.14 0.27 + ++*++ + ++++++++ peak 2184 Upper QD TYR 52 - H THR 56 4.61 15 0.26 0.55 ++ +++++ +*+++ +++ peak 63 Upper QD TYR 52 - HB THR 56 4.57 13 0.25 0.74 + ++++ *++++ +++ peak 44 Upper QD TYR 52 - QB ALA 95 4.01 20 0.37 0.45 +++++++++++++*++++++ peak 246 Upper QD TYR 52 - HB3 LEU 96 3.71 20 0.36 0.96 +++++++++*++++++++++ peak 249 Upper QD TYR 52 - QD1 LEU 96 5.13 13 0.14 0.24 +++ +++ + + +++*+ peak 251 Upper QD TYR 52 - QD2 LEU 96 3.55 20 0.48 0.72 *+++++++++++++++++++ peak 252 Upper QD TYR 52 - QB ALA 395 3.67 20 1.45 1.98 +++++++++*++++++++++ peak 8175 Upper QD TYR 52 - HB3 LEU 396 5.50 20 0.79 0.91 +++*++++++++++++++++ peak 8340 Upper QD TYR 52 - QD2 LEU 396 3.68 20 0.49 0.66 *+++++++++++++++++++ peak 8183 Upper QD TYR 52 - QD1 ILE 400 4.09 20 1.29 1.60 +++++++++++++*++++++ peak 8115 Upper QE TYR 52 - HA GLU 54 3.74 9 0.13 0.31 + +++ + ++*+ peak 2183 Upper QE TYR 52 - QB GLU 54 4.99 7 0.11 0.33 *+ +++ + + peak 2193 Upper QE TYR 52 - QG2 THR 56 5.36 17 0.34 0.66 ++ +++++ +*++++++++ peak 1769 Upper QE TYR 52 - QB ALA 95 4.76 19 0.29 0.46 ++++++++++++*++++++ peak 234 Upper QE TYR 52 - QD1 LEU 96 5.14 20 0.38 0.59 +++++++++++++*++++++ peak 239 Upper QE TYR 52 - QD2 LEU 96 3.63 16 0.19 0.31 +++ +++++ ++*++ +++ peak 240 Upper QE TYR 52 - QB ALA 395 4.32 20 1.06 1.60 +++++++++*++++++++++ peak 8176 Upper QE TYR 52 - QD2 LEU 396 3.89 20 0.30 0.57 *+++++++++++++++++++ peak 8182 Upper QE TYR 52 - QD1 ILE 400 3.72 20 0.95 1.13 +++++++++++++*++++++ peak 8114 Upper HA GLU 53 - QG GLU 53 3.22 9 0.06 0.12 * +++ + ++++ peak 96 Upper HB2 GLU 53 - QG2 THR 56 5.21 10 0.10 0.22 + +++ +* ++++ peak 2582 Upper QG GLU 53 - HA GLU 54 5.50 10 0.25 0.59 + ++ +*+ ++++ peak 2085 Upper QG GLU 53 - QB ALA 55 4.39 10 0.19 0.57 + +* +++ ++++ peak 1710 Upper QG GLU 53 - HA THR 56 4.55 6 0.09 0.38 *+ ++++ peak 2107 Upper QG GLU 53 - H GLY 57 4.13 10 0.14 0.44 + ++ ++* ++++ peak 823 Upper HA ALA 55 - H GLY 57 4.82 10 0.17 0.39 * +++ ++ ++++ peak 2124 Upper QB ALA 55 - H GLY 57 4.55 18 0.26 0.42 +++ +++++ *+++++++++ peak 8151 Upper QG2 THR 56 - H GLU 60 4.48 18 0.30 0.49 +++ +++++ +++*++++++ peak 1776 Upper QG2 THR 56 - HB3 GLU 60 3.86 11 0.22 0.55 + + +++ + *+++ + peak 2233 Upper QG2 THR 56 - HE22 GLN 64 4.48 9 0.09 0.21 ++*+ ++ ++ + peak 928 Upper H GLY 57 - HG2 PRO 358 5.50 18 1.32 1.52 +*+ +++++ ++++++++++ peak 825 Upper HA PRO 58 - QB ALA 61 3.81 20 0.58 0.74 ++++++++++++++++*+++ peak 1605 Upper HB2 PRO 58 - QE PHE 92 4.72 20 1.70 2.11 *+++++++++++++++++++ peak 156 Upper HB2 PRO 58 - QG1 VAL 119 4.95 20 0.87 1.12 *+++++++++++++++++++ peak 2133 Upper HB2 PRO 58 - QG2 VAL 119 5.13 20 0.93 1.15 +++++++++++++*++++++ peak 2131 Upper HB2 PRO 58 - HE22 GLN 359 4.81 11 0.14 0.47 +++ + ++ + ++*+ peak 2169 Upper HB3 PRO 58 - H LEU 96 3.98 20 0.44 0.62 ++++++++*+++++++++++ peak 8254 Upper HB3 PRO 58 - QG1 VAL 119 5.48 20 1.01 1.30 *+++++++++++++++++++ peak 2139 Upper HG2 PRO 58 - H GLY 357 5.50 18 1.33 1.57 +++ +++++ ++++*+++++ peak 825 Upper HG3 PRO 58 - HZ PHE 92 5.50 20 1.09 1.27 *+++++++++++++++++++ peak 2165 HG3 PRO 58 - H LEU 96 Upper HD2 PRO 58 - QB ALA 95 4.43 18 0.47 0.66 +++ +++*+ ++++++++++ peak 8166 Upper H GLN 59 - H ALA 61 4.23 12 0.09 0.14 + ++ + ++ ++ *+++ peak 162 Upper H GLN 59 - QB ALA 61 4.86 19 0.20 0.27 +++ ++++++++++++*+++ peak 1672 Upper H GLN 59 - HE21 GLN 359 5.19 7 0.13 0.52 ++ ++ +* + peak 163 Upper HA GLN 59 - QE PHE 392 3.44 10 0.10 0.26 ++ +*++ + + ++ peak 111 Upper HA GLN 59 - QB ALA 416 4.20 20 0.42 0.58 +++++++++++*++++++++ peak 2197 Upper HG2 GLN 59 - H GLU 60 5.11 12 0.10 0.25 ++ + ++ + +*+++ + peak 2224 Upper HG2 GLN 59 - QB ALA 416 4.61 15 0.65 1.34 +++* +++ + ++++++ + peak 2206 Upper HG3 GLN 59 - H LEU 362 4.72 20 0.54 0.82 *+++++++++++++++++++ peak 880 Upper HG3 GLN 59 - QD1 LEU 362 4.65 7 0.09 0.31 + ++ + + + * peak 2207 Upper HE21 GLN 59 - QB ALA 116 3.94 20 0.52 0.71 +++++*++++++++++++++ peak 850 Upper HE21 GLN 59 - H GLN 359 5.19 9 0.17 0.49 + + ++ + ++ + * peak 163 Upper HE21 GLN 59 - HA GLU 360 5.50 16 0.20 0.38 +++ ++++ ++++ *++++ peak 845 Upper HE21 GLN 59 - HA LEU 362 4.69 11 0.16 0.44 + + ++ + *++ + ++ peak 843 Upper HE22 GLN 59 - QB ALA 116 4.28 16 0.37 1.03 *++++ +++++ +++++ + peak 856 Upper HE22 GLN 59 - HB2 PRO 358 4.81 7 0.12 0.38 ++ + + +* + peak 2169 Upper HE22 GLN 59 - HA LEU 362 4.96 19 0.26 0.60 *++++++++ ++++++++++ peak 866 Upper HA GLU 60 - QB ALA 63 3.47 9 0.11 0.34 + + ++ +++ *+ peak 2225 Upper HA GLU 60 - HE21 GLN 359 5.50 16 0.21 0.37 ++ ++*++ ++++ +++++ peak 845 Upper QB ALA 61 - HB2 LEU 65 4.38 6 0.07 0.45 * +++ + + peak 8142 Upper QB ALA 61 - QD PHE 392 3.23 20 2.38 2.52 +++*++++++++++++++++ peak 8145 Upper QB ALA 61 - QE PHE 392 3.18 20 0.96 1.09 ++++++++*+++++++++++ peak 8146 Upper H LEU 62 - HG LEU 62 3.15 15 0.60 0.90 +++ +++ ++++++ *+ + peak 884 Upper H LEU 62 - HG2 GLN 64 5.50 14 0.17 0.40 + *++ +++++++++ + peak 879 Upper H LEU 62 - HG LEU 65 5.50 9 0.16 0.44 ++++ ++ + * + peak 2392 Upper H LEU 62 - HG3 GLN 359 4.72 20 0.51 0.77 *+++++++++++++++++++ peak 880 Upper HA LEU 62 - QD2 LEU 65 4.11 6 0.12 0.56 + + +* + + peak 2369 Upper HA LEU 62 - HE21 GLN 359 4.69 11 0.14 0.55 + * + +++ + ++++ peak 843 Upper HA LEU 62 - HE22 GLN 359 4.96 19 0.24 0.57 *++++++++++++++++ ++ peak 866 Upper HG LEU 62 - HG2 GLU 413 5.06 6 0.08 0.41 *+ + ++ + peak 3840 Upper QD1 LEU 62 - H LEU 65 5.50 10 0.27 0.99 +*+ +++ +++ + peak 2306 Upper QD1 LEU 62 - QG1 VAL 388 3.34 19 0.72 1.16 +++ +++++++++++++*++ peak 8300 Upper QD1 LEU 62 - HZ PHE 392 3.69 20 0.21 0.30 ++++++*+++++++++++++ peak 8306 Upper QD1 LEU 62 - HB3 PRO 412 4.30 14 0.19 0.44 +++ +++ ++*++ ++ + peak 8267 Upper QD1 LEU 62 - HG2 GLU 413 5.26 6 0.09 0.47 + * + ++ + peak 3832 Upper QD2 LEU 62 - HB3 LEU 65 5.04 11 0.16 0.42 + +++*++ + ++ + peak 2367 Upper QD2 LEU 62 - H LEU 89 5.50 17 0.21 0.38 ++*+++++++ + ++++++ peak 1133 Upper QD2 LEU 62 - HA LEU 89 5.24 9 0.09 0.29 *++ + + ++ + + peak 3177 Upper QD2 LEU 62 - H PHE 92 5.50 19 0.34 0.53 ++++++++++++++++*++ peak 2317 Upper QD2 LEU 62 - QD PHE 92 4.03 17 0.24 0.41 *+ ++ +++++++++++++ peak 2308 Upper QD2 LEU 62 - HB3 PRO 112 3.47 20 0.54 0.84 ++++++++++++++*+++++ peak 2265 Upper QD2 LEU 62 - QG1 VAL 388 3.05 20 1.00 1.35 ++++++++++++++++*+++ peak 8207 Upper QD2 LEU 62 - QD PHE 392 3.38 20 0.56 0.74 +++++++++*++++++++++ peak 8215 Upper QD2 LEU 62 - QE PHE 392 3.78 20 0.36 0.52 +++++++++++++++*++++ peak 8216 Upper QD2 LEU 62 - HA GLU 413 3.44 18 0.22 0.49 ++*+++++++++++++ ++ peak 8213 Upper HA GLN 64 - HG3 GLU 67 4.41 8 0.08 0.16 + + +* + ++ + peak 2453 Upper H LEU 65 - HG2 GLU 67 5.50 20 0.34 0.51 ++++++*+++++++++++++ peak 2478 Upper HB3 LEU 65 - QG1 VAL 88 3.97 9 0.10 0.42 + + +++* + + + peak 2364 Upper HB3 LEU 65 - H PHE 92 5.46 9 0.11 0.32 ++++ *+ + + + peak 1168 Upper QD1 LEU 65 - QB ALA 95 5.02 20 0.51 0.91 ++++++++*+++++++++++ peak 8168 Upper QD2 LEU 65 - QB ALA 95 5.38 20 0.53 0.83 ++++++++++++*+++++++ peak 8169 Upper H ARG 66 - QG1 VAL 88 5.02 14 0.13 0.30 + +++++ ++*+++ ++ peak 2767 Upper HA ARG 66 - QG2 VAL 88 3.40 17 0.23 0.34 ++++*+++++ +++++ ++ peak 3844 Upper QB ARG 66 - QG1 VAL 88 4.82 14 0.16 0.36 +++* ++++ +++++ + peak 2426 Upper QG ARG 66 - HG3 GLU 67 5.50 11 0.11 0.26 +++ ++ +++++ * peak 2459 Upper QG ARG 66 - QG1 VAL 88 5.47 16 0.24 0.90 ++++++++++ +++* ++ peak 2412 Upper H GLU 67 - HG LEU 68 5.50 9 0.42 0.99 +* +++ + + ++ peak 2527 Upper HB2 CYS 69 - QG2 VAL 88 4.43 13 0.15 0.40 + +++++ + +*++ ++ peak 2561 Upper H ARG 70 - HB3 LEU 73 5.22 12 0.12 0.25 + + + + +++* + ++ + peak 992 Upper HG3 ARG 70 - HD2 PRO 75 4.78 8 0.09 0.25 + ++++ ++ * peak 2682 Upper HD3 ARG 70 - QD1 LEU 84 5.50 13 0.15 0.38 +++ +++++ +* + ++ peak 2567 Upper HZ2 TRP 72 - QD2 LEU 86 4.44 11 0.13 0.34 +++ +++ +++ + * peak 193 Upper HH2 TRP 72 - QD2 LEU 87 3.82 9 0.09 0.17 + ++ +* ++ ++ peak 204 Upper HB3 LEU 73 - HD3 PRO 75 5.08 12 0.11 0.26 +++ + + +*+ ++ + + peak 2681 Upper QD2 LEU 73 - H LEU 86 4.89 6 0.08 0.34 * ++ ++ + peak 1786 Upper H ARG 74 - HD2 PRO 75 4.10 14 0.10 0.18 ++* + + ++++++++ + peak 2706 Upper HA LYS 80 - QE MET 83 3.19 10 0.08 0.17 + + +++ ++ +*+ peak 1639 Upper HG3 GLU 81 - H GLN 82 3.85 6 0.05 0.21 + ++ ++ * peak 1058 Upper HG2 MET 83 - QD2 LEU 87 5.50 7 0.08 0.16 ++ +++*+ peak 2961 Upper QB LEU 84 - HB VAL 88 4.94 6 0.09 0.61 ++ + * + + peak 3001 Upper H LEU 86 - HG LEU 86 3.52 6 0.28 0.97 +++ * + + peak 3075 Upper HA LEU 86 - QD2 LEU 86 2.87 7 0.23 0.81 ++* + + ++ peak 827 Upper HB VAL 88 - H PHE 92 5.50 17 0.33 0.54 ++++++++++ + *+++++ peak 1165 Upper QG1 VAL 88 - H GLN 91 4.97 6 0.07 0.23 + + ++ + * peak 1159 Upper QG1 VAL 88 - HG3 PRO 112 4.56 17 0.16 0.25 ++++ + + +*+++++++++ peak 3777 Upper QG1 VAL 88 - QD1 LEU 362 3.34 18 0.48 0.97 *++++++++++ + ++++++ peak 8300 Upper QG1 VAL 88 - QD2 LEU 362 3.05 20 0.95 1.13 +++++++++++++++++++* peak 8207 Upper QG2 VAL 88 - HG2 PRO 112 5.50 16 0.20 0.44 *+++ + +++++ ++ ++++ peak 3788 Upper HA LEU 89 - HG LEU 89 4.09 10 0.07 0.14 + +++* + + ++ + peak 363 Upper HA LEU 89 - QD2 LEU 89 3.11 9 0.12 0.33 + + +++ + + + * peak 856 Upper HB2 LEU 89 - H GLU 90 3.45 18 0.18 0.27 ++ +++++++++++++ ++* peak 1144 Upper HB3 LEU 89 - HG2 PRO 112 4.41 6 0.07 0.28 + +* ++ + peak 3787 Upper QD1 LEU 89 - HA2 GLY 110 4.69 6 0.06 0.28 + *++ + + peak 3713 Upper H GLU 90 - HD3 PRO 112 5.50 14 0.18 0.33 ++ +++++ + *+++++ peak 411 Upper HE21 GLN 91 - HA ALA 95 5.47 11 0.17 0.66 * + ++ ++ +++++ peak 416 Upper HE22 GLN 91 - H ALA 95 5.50 6 0.05 0.28 + + *+ ++ peak 446 Upper H PHE 92 - H ALA 95 5.50 20 0.54 0.76 *+++++++++++++++++++ peak 426 Upper HA PHE 92 - H ALA 95 4.10 17 0.15 0.38 *++ ++++ ++++++++++ peak 449 Upper HA PHE 92 - QB ALA 95 3.83 19 0.47 0.91 *++ ++++++++++++++++ peak 1716 Upper QD PHE 92 - QD2 LEU 96 5.38 7 0.06 0.16 * ++ + ++ + peak 153 Upper QD PHE 92 - H ALA 116 4.73 12 0.09 0.17 + *+ ++++ +++ ++ peak 965 Upper QD PHE 92 - QB ALA 361 3.23 20 2.38 2.55 +++++++++++++*++++++ peak 8145 Upper QD PHE 92 - QD2 LEU 362 3.38 20 0.57 0.72 +++*++++++++++++++++ peak 8215 Upper QE PHE 92 - QB ALA 95 3.27 18 0.51 1.03 *++ +++++ ++++++++++ peak 1722 Upper QE PHE 92 - QD1 LEU 96 3.82 8 0.09 0.26 + * ++ ++++ peak 165 Upper QE PHE 92 - QD2 LEU 96 4.10 17 0.21 0.32 * +++++ +++++++ ++++ peak 167 Upper QE PHE 92 - HB VAL 119 4.31 11 0.12 0.57 * ++ ++ ++++ + + peak 157 Upper QE PHE 92 - HA GLN 359 3.44 7 0.07 0.23 +++ +*++ peak 111 Upper QE PHE 92 - QB ALA 361 3.18 20 0.98 1.14 +++++++++++++*++++++ peak 8146 Upper QE PHE 92 - QD2 LEU 362 3.78 20 0.42 0.58 +++++++++++++++++++* peak 8216 Upper HZ PHE 92 - QD2 LEU 96 4.97 9 0.10 0.41 +++ * +++++ peak 183 Upper HZ PHE 92 - H ASP 120 5.50 16 0.25 0.50 + ++++++++ + +++++* peak 628 Upper HZ PHE 92 - QD1 LEU 362 3.69 20 0.20 0.31 ++++++*+++++++++++++ peak 8306 Upper H LEU 93 - QB ALA 95 4.90 20 0.23 0.50 *+++++++++++++++++++ peak 1726 Upper HB3 LEU 93 - H GLY 94 3.96 9 0.09 0.29 * + + + ++ +++ peak 1178 Upper HG LEU 93 - H GLY 94 4.99 9 0.14 0.47 + + ++ *++ ++ peak 3286 Upper HG LEU 93 - QD1 LEU 96 4.61 9 0.25 0.91 + + +*++ +++ peak 3265 Upper QD1 LEU 93 - H GLY 94 4.91 7 0.06 0.20 + + +* + + + peak 3298 Upper QD2 LEU 93 - H GLY 94 4.72 8 0.07 0.31 * + + + ++ ++ peak 3292 Upper QD2 LEU 93 - HG2 GLN 101 3.99 6 0.11 0.61 + + ++* + peak 3269 Upper QD2 LEU 93 - H GLN 105 5.11 8 0.13 0.68 ++ + + *++ + peak 3295 Upper QB ALA 95 - QD PHE 350 3.01 20 3.81 4.19 +++++++++*++++++++++ peak 8165 Upper QB ALA 95 - QE PHE 350 3.33 20 2.13 2.41 +++++++++*++++++++++ peak 8164 Upper QB ALA 95 - QD TYR 352 3.67 20 1.46 1.90 +++*++++++++++++++++ peak 8175 Upper QB ALA 95 - QE TYR 352 4.32 20 1.08 1.56 +++*++++++++++++++++ peak 8176 Upper H LEU 96 - HG LEU 96 3.38 7 0.19 0.57 * +++ ++ + peak 1185 Upper H LEU 96 - H GLN 101 5.50 13 0.11 0.33 *++ +++ + + +++++ peak 468 Upper HA LEU 96 - H GLN 101 5.50 13 0.11 0.17 ++ + + ++ *+++ ++ + peak 3367 Upper HB2 LEU 96 - HG2 GLN 101 4.77 6 0.06 0.22 + ++* ++ peak 4096 Upper HB2 LEU 96 - HE22 GLN 101 5.22 7 0.07 0.25 + +++ ++ * peak 1206 Upper HB3 LEU 96 - HA GLN 101 5.50 18 0.21 0.40 +++*+++++++++ + ++++ peak 3335 Upper HB3 LEU 96 - QD TYR 352 5.50 20 0.80 0.98 +++++++++*++++++++++ peak 8340 Upper HG LEU 96 - QG2 VAL 119 4.30 10 0.18 0.50 +++ ++ * + + + + peak 3956 Upper QD1 LEU 96 - H ILE 100 4.55 9 0.22 0.60 + * +++ ++ + + peak 234 Upper QD1 LEU 96 - HG13 ILE 100 5.19 7 0.16 0.54 + *++ ++ + peak 3470 Upper QD1 LEU 96 - H VAL 104 4.92 6 0.08 0.32 + +*+ ++ peak 3356 Upper QD1 LEU 96 - HA VAL 104 5.50 20 0.36 0.59 +++++++*++++++++++++ peak 3590 Upper QD1 LEU 96 - HB VAL 104 4.47 7 0.05 0.19 * + +++ ++ peak 3589 Upper QD2 LEU 96 - HG2 PRO 97 5.50 14 0.16 0.31 + ++ ++++++* + ++ + peak 3411 Upper QD2 LEU 96 - H ILE 100 5.50 20 0.41 0.60 ++++++++*+++++++++++ peak 284 Upper QD2 LEU 96 - HG12 ILE 100 4.98 7 0.11 0.36 + +++ ++ * peak 3469 Upper QD2 LEU 96 - HG13 ILE 100 5.34 7 0.08 0.27 + +*+ ++ + peak 3471 Upper QD2 LEU 96 - HA GLN 101 5.50 7 0.05 0.22 + +++ *+ + peak 3502 Upper QD2 LEU 96 - H VAL 119 5.26 6 0.07 0.38 + +*+ + + peak 3351 Upper QD2 LEU 96 - QD TYR 352 3.68 20 0.50 0.64 +++++++++*++++++++++ peak 8183 Upper QD2 LEU 96 - QE TYR 352 3.89 20 0.32 0.57 +++++++++*++++++++++ peak 8182 Upper HD2 PRO 97 - HE21 GLN 101 5.50 20 0.17 0.22 +++++++++*++++++++++ peak 3428 Upper HA PRO 98 - HA GLN 101 5.50 9 0.10 0.17 * + ++ + ++++ peak 3433 Upper QG2 ILE 100 - H LEU 122 5.30 14 0.15 0.35 ++++ ++*++ ++++ + peak 1675 Upper QD1 ILE 100 - QD TYR 352 4.09 20 1.27 1.45 ++++++++*+++++++++++ peak 8115 Upper QD1 ILE 100 - QE TYR 352 3.72 20 0.94 1.15 +++++++++++*++++++++ peak 8114 Upper QB ALA 102 - HE21 GLN 105 5.50 7 0.07 0.35 + + + *++ + peak 1223 Upper H ARG 103 - HB VAL 104 5.50 7 0.16 0.53 + * +++ ++ peak 3442 Upper QB GLN 107 - H LEU 118 5.50 20 0.31 0.51 +++++++++++++++*++++ peak 3622 Upper H SER 111 - HG2 GLU 114 4.18 11 0.11 0.18 * + ++ ++ + ++++ peak 1259 Upper HA PRO 112 - HG LEU 362 4.48 11 0.74 1.49 + + ++ ++ + +*++ peak 2291 Upper HB3 PRO 112 - QD1 LEU 362 4.30 8 0.10 0.33 + + + + * + ++ peak 8267 Upper HA GLU 113 - QD2 LEU 362 3.44 18 0.24 0.40 ++++++++++* +++++++ peak 8213 Upper HG2 GLU 113 - HG LEU 362 5.06 12 0.14 0.41 + *+ ++ ++ + ++++ peak 3840 Upper QB GLU 114 - QD2 LEU 118 4.25 15 0.16 0.26 ++ + ++++++* +++ ++ peak 3880 Upper QB ALA 116 - HA GLN 359 4.20 20 0.39 0.63 ++++++++++++*+++++++ peak 2197 Upper QB ALA 116 - HG2 GLN 359 4.61 17 0.59 1.39 +* +++++++++ ++++++ peak 2206 Upper HA LEU 118 - HG LEU 122 4.74 9 0.10 0.29 + + + + * ++ + + peak 4004 Upper QG1 VAL 119 - H LEU 122 5.50 10 0.09 0.19 + *+ + ++++++ peak 1328 Upper QG2 VAL 119 - HG LEU 122 4.55 14 0.15 0.30 ++* ++ +++++++ + + peak 3955 Upper QG2 VAL 119 - QD ARG 123 4.07 19 0.36 0.69 +++++++ +++++++*++++ peak 4025 Upper H ASP 120 - QD ARG 123 5.34 8 0.10 0.35 + + +* ++++ peak 4042 Upper QB ALA 343 - HA TRP 372 3.44 13 0.12 0.31 ++++ + ++++*+ + + peak 1632 Upper H ARG 344 - HD3 ARG 344 5.36 8 0.08 0.21 + + + +++ + * peak 1834 Upper H ARG 344 - HD1 TRP 372 5.50 7 0.09 0.32 ++ +* + ++ peak 647 Upper HA ARG 344 - HZ PHE 347 5.50 20 0.24 0.30 ++++++++++++*+++++++ peak 1842 Upper H LEU 345 - HG LEU 345 3.84 9 0.12 0.39 *++++++ ++ peak 686 Upper HB2 PHE 347 - HB3 TRP 372 5.50 14 0.17 0.42 + +++ ++++* +++++ peak 1976 Upper QD PHE 347 - HG LEU 365 4.23 7 0.19 0.89 + + + + * ++ peak 305 Upper QD PHE 347 - H ARG 370 5.50 12 0.14 0.31 + ++ +*+ ++++++ peak 97 Upper QE PHE 347 - QG1 VAL 388 5.34 17 0.18 0.28 ++ +*+++++ ++++++++ peak 2762 Upper QE PHE 347 - QG2 VAL 388 3.88 7 0.07 0.22 + + + +++* peak 316 Upper QE PHE 347 - H PHE 392 5.50 7 0.10 0.24 ++ ++ *+ + peak 425 Upper HZ PHE 347 - H CYS 369 5.50 8 0.09 0.20 + + *++ ++ + peak 86 Upper HZ PHE 347 - HA CYS 369 5.50 10 0.13 0.36 ++++ + + + +* + peak 285 Upper HZ PHE 347 - H VAL 388 4.52 10 0.11 0.27 ++ + ++ ++++* peak 321 Upper HZ PHE 347 - HA GLN 391 4.42 9 0.12 0.31 + + +++ + *+ + peak 87 Upper H PHE 350 - QD2 LEU 365 4.54 11 0.12 0.25 ++ + ++ + *+++ + peak 779 Upper HA PHE 350 - HB3 HIS 351 5.50 6 0.04 0.16 *+ + + + + peak 2038 Upper HA PHE 350 - HD2 HIS 351 5.08 14 0.37 0.68 ++ ++++ + ++ ++ *++ peak 69 Upper HB2 PHE 350 - QD2 LEU 365 3.90 17 0.15 0.26 ++++ ++++ +*+++++++ peak 2359 Upper HB2 PHE 350 - QB ALA 395 4.96 20 0.72 0.93 ++++++++++++++*+++++ peak 2012 Upper QD PHE 350 - QD2 LEU 365 3.74 17 0.17 0.28 ++++ ++++ ++++++*++ peak 281 Upper QD PHE 350 - HA PHE 392 4.92 18 0.24 0.43 +++ +++++++*++ +++++ peak 3240 Upper QD PHE 350 - QB ALA 395 3.77 20 0.48 0.72 ++++++++++++++*+++++ peak 278 Upper QE PHE 350 - QG GLU 353 5.50 13 0.16 0.44 ++ +++++ * + ++++ peak 2090 Upper QE PHE 350 - H LEU 362 5.22 19 0.14 0.24 +++++++++++++*+++++ peak 78 Upper QE PHE 350 - QB ALA 395 4.10 10 0.19 0.82 *++ +++ + +++ peak 1723 Upper HE1 HIS 351 - HA GLU 353 4.91 8 0.26 1.01 + ++ + + + +* peak 64 Upper H TYR 352 - HD2 PRO 397 5.50 16 0.27 0.53 +++++*+ +++++++ ++ peak 789 Upper QB TYR 352 - QB ALA 361 4.85 11 0.13 0.38 ++* + ++ +++ ++ peak 1602 Upper QD TYR 352 - HA GLU 354 4.61 15 0.13 0.22 + ++*++ +++ ++++++ peak 2184 Upper QD TYR 352 - H THR 356 4.61 16 0.25 0.49 ++ +++++ +++++ *+++ peak 63 Upper QD TYR 352 - HB THR 356 4.57 12 0.32 0.67 + +++++ ++ + ++* peak 44 Upper QD TYR 352 - QB ALA 395 4.01 20 0.37 0.46 ++++++++++++++*+++++ peak 246 Upper QD TYR 352 - HB3 LEU 396 3.71 20 0.34 0.88 +++*++++++++++++++++ peak 249 Upper QD TYR 352 - QD1 LEU 396 5.13 15 0.17 0.56 +++ + +++*++++ ++ + peak 251 Upper QD TYR 352 - QD2 LEU 396 3.55 20 0.51 0.73 *+++++++++++++++++++ peak 252 Upper QE TYR 352 - HA GLU 354 3.74 13 0.13 0.26 + +++*+ ++ ++ +++ peak 2183 Upper QE TYR 352 - QG2 THR 356 5.36 18 0.39 0.61 +++ +++++ ++++*+++++ peak 1769 Upper QE TYR 352 - QB ALA 395 4.76 19 0.29 0.46 +++++++*+++++++++++ peak 234 Upper QE TYR 352 - QD1 LEU 396 5.14 20 0.40 0.59 ++++++++++++*+++++++ peak 239 Upper QE TYR 352 - QD2 LEU 396 3.63 16 0.20 0.39 +++ +++++ +*++ ++++ peak 240 Upper HA GLU 353 - QG GLU 353 3.22 12 0.07 0.12 * ++++ ++ ++ +++ peak 96 Upper HB2 GLU 353 - QG2 THR 356 5.21 13 0.12 0.22 ++ +++* ++ ++ +++ peak 2582 Upper QG GLU 353 - HA GLU 354 5.50 7 0.17 0.70 ++ *++ + + peak 2085 Upper QG GLU 353 - QB ALA 355 4.39 6 0.12 0.56 +* ++ + + peak 1710 Upper QG GLU 353 - H GLY 357 4.13 7 0.09 0.41 +* +++ + + peak 823 Upper HA ALA 355 - H GLY 357 4.82 13 0.22 0.44 + +++* +++ ++ +++ peak 2124 Upper QB ALA 355 - H GLY 357 4.55 18 0.25 0.48 +++ +++++ +++*++++++ peak 8151 Upper HA THR 356 - HG3 GLU 360 5.34 7 0.11 0.51 + + + * +++ peak 2108 Upper QG2 THR 356 - H GLU 360 4.48 18 0.25 0.51 +++ ++++* ++++++++++ peak 1776 Upper QG2 THR 356 - HB3 GLU 360 3.86 9 0.16 0.65 ++ + +* + + + + peak 2233 Upper QG2 THR 356 - HE22 GLN 364 4.48 12 0.10 0.18 + ++*+++++ +++ peak 928 Upper HA PRO 358 - QB ALA 361 3.81 20 0.55 0.77 ++*+++++++++++++++++ peak 1605 Upper HB2 PRO 358 - QE PHE 392 4.72 20 1.69 2.10 *+++++++++++++++++++ peak 156 Upper HB2 PRO 358 - QG1 VAL 419 4.95 20 0.88 1.07 *+++++++++++++++++++ peak 2133 Upper HB2 PRO 358 - QG2 VAL 419 5.13 20 0.87 1.25 ++++++++++++++++++*+ peak 2131 Upper HB3 PRO 358 - H LEU 396 3.98 19 0.41 0.62 +++++*+++ ++++++++++ peak 8254 Upper HB3 PRO 358 - QG1 VAL 419 5.48 20 1.02 1.26 *+++++++++++++++++++ peak 2139 Upper HG3 PRO 358 - HZ PHE 392 5.50 20 1.08 1.24 *+++++++++++++++++++ peak 2165 HG3 PRO 358 - H LEU 396 Upper HD2 PRO 358 - QB ALA 395 4.43 18 0.48 0.65 +++ +++++ ++++++++*+ peak 8166 Upper H GLN 359 - H ALA 361 4.23 7 0.08 0.15 ++* ++++ peak 162 Upper H GLN 359 - QB ALA 361 4.86 18 0.18 0.28 +++ +++++ +++*++++++ peak 1672 Upper HA GLN 359 - QD1 LEU 362 3.56 10 0.14 0.39 + + + +* + ++++ peak 2290 Upper HG2 GLN 359 - H GLU 360 5.11 14 0.12 0.23 ++ ++ +* ++ ++++++ peak 2224 Upper HE21 GLN 359 - QB ALA 416 3.94 20 0.54 0.78 ++++++++++++*+++++++ peak 850 Upper HE22 GLN 359 - QB ALA 416 4.28 20 0.45 1.04 *+++++++++++++++++++ peak 856 Upper HA ALA 361 - HE21 GLN 364 5.47 7 0.08 0.24 + ++* + + + peak 185 Upper QB ALA 361 - QD1 LEU 362 3.88 9 0.08 0.25 + + ++ + ++*+ peak 2274 Upper H LEU 362 - HG LEU 362 3.15 9 0.36 0.89 + ++* + + + ++ peak 884 Upper H LEU 362 - HG2 GLN 364 5.50 16 0.21 0.42 ++++++*++++ ++ ++ + peak 879 Upper H LEU 362 - HG LEU 365 5.50 16 0.24 0.49 *++++++++++ +++ + + peak 2392 Upper QD1 LEU 362 - H LEU 365 5.50 15 0.52 0.94 +++++ ++ ++ ++ +++* peak 2306 Upper QD2 LEU 362 - H LEU 365 5.50 9 0.12 0.29 + + ++ * + ++ + peak 2315 Upper QD2 LEU 362 - H LEU 389 5.50 17 0.21 0.41 ++*+++++++++++++ + peak 1133 Upper QD2 LEU 362 - HA LEU 389 5.24 10 0.10 0.28 *+ ++ ++ + ++ + peak 3177 Upper QD2 LEU 362 - H PHE 392 5.50 20 0.35 0.51 +++++++++++++++++*++ peak 2317 Upper QD2 LEU 362 - QD PHE 392 4.03 17 0.22 0.40 ++++ +*+++++++++++ peak 2308 Upper QD2 LEU 362 - HB3 PRO 412 3.47 20 0.53 0.84 ++++++++++++++*+++++ peak 2265 Upper H LEU 365 - HG2 GLU 367 5.50 20 0.28 0.42 +++*++++++++++++++++ peak 2478 Upper HB3 LEU 365 - H PHE 392 5.46 15 0.24 0.44 +*++++++++ +++ + + peak 1168 Upper QD1 LEU 365 - QB ALA 395 5.02 19 0.48 0.70 +++++++++++++++++*+ peak 8168 Upper QD2 LEU 365 - QB ALA 395 5.38 20 0.56 0.80 ++++++++++++++++++*+ peak 8169 Upper H ARG 366 - QG1 VAL 388 5.02 15 0.14 0.31 + +*+++++ + ++ ++++ peak 2767 Upper HA ARG 366 - QG2 VAL 388 3.40 18 0.25 0.48 ++*+ ++++++++++++ ++ peak 3844 Upper QB ARG 366 - QG1 VAL 388 4.82 16 0.19 0.33 ++++ +++++++*+++ + peak 2426 Upper QG ARG 366 - HG3 GLU 367 5.50 13 0.11 0.17 + +++ +++++ +++* peak 2459 Upper QG ARG 366 - QG1 VAL 388 5.47 15 0.14 0.29 + +* +++++ +++++++ peak 2412 Upper HB2 CYS 369 - QG2 VAL 388 4.43 15 0.15 0.32 ++++ ++ +++ ++ +++* peak 2561 Upper H ARG 370 - HB3 LEU 373 5.22 15 0.14 0.25 + +++*++ +++ ++++ + peak 992 Upper HG3 ARG 370 - HD2 PRO 375 4.78 9 0.10 0.20 + * + ++ + + ++ peak 2682 Upper HD3 ARG 370 - QD1 LEU 384 5.50 16 0.16 0.34 + +++++++++ ++*+++ peak 2567 Upper H GLN 371 - QD1 LEU 384 5.50 7 0.07 0.24 + +* ++ + + peak 277 Upper HZ2 TRP 372 - QD2 LEU 386 4.44 18 0.19 0.68 +++++++++ +++++*++ + peak 193 Upper HH2 TRP 372 - QD2 LEU 387 3.82 11 0.08 0.19 ++ + +++ +*+ ++ peak 204 Upper HB3 LEU 373 - HD3 PRO 375 5.08 10 0.11 0.24 + ++ ++ * +++ + peak 2681 Upper QD2 LEU 373 - H LEU 386 4.89 7 0.08 0.32 * + +++ + + peak 1786 Upper H ARG 374 - HD2 PRO 375 4.10 13 0.11 0.17 ++++ ++ ++*+++ + peak 2706 Upper HA LYS 380 - QE MET 383 3.19 7 0.09 0.40 + + + + * ++ peak 1639 Upper HG2 MET 383 - QD2 LEU 387 5.50 10 0.11 0.31 + + ++ + + *+++ peak 2961 Upper H LEU 384 - QD1 LEU 387 5.28 7 0.06 0.13 ++ + ++ + * peak 3097 Upper QB LEU 384 - HB VAL 388 4.94 7 0.08 0.32 + * +++ ++ peak 3001 Upper HB VAL 388 - H PHE 392 5.50 16 0.27 0.55 +++* +++++ +++++ ++ peak 1165 Upper QG1 VAL 388 - HG3 PRO 412 4.56 16 0.19 0.36 ++++++ + +++ ++ +*++ peak 3777 Upper QG2 VAL 388 - HG2 PRO 412 5.50 15 0.18 0.40 *+++ + +++++++ +++ peak 3788 Upper HA LEU 389 - HG LEU 389 4.09 9 0.07 0.14 * + ++ + + +++ peak 363 Upper HA LEU 389 - QD2 LEU 389 3.11 8 0.10 0.35 ++ + + + +*+ peak 856 Upper HB2 LEU 389 - H GLU 390 3.45 16 0.16 0.29 + ++ ++++++++++ +*+ peak 1144 Upper QD1 LEU 389 - HA2 GLY 410 4.69 10 0.09 0.24 *+++ + + + ++ + peak 3713 Upper H GLU 390 - HD3 PRO 412 5.50 15 0.17 0.33 ++++ ++++ ++++*+ + peak 411 Upper HE21 GLN 391 - HA ALA 395 5.47 12 0.19 0.62 * +++ +++ +++++ peak 416 Upper H PHE 392 - H ALA 395 5.50 20 0.54 0.76 *+++++++++++++++++++ peak 426 Upper HA PHE 392 - H ALA 395 4.10 15 0.16 0.36 *++ +++ +++ ++++++ peak 449 Upper HA PHE 392 - QB ALA 395 3.83 18 0.47 0.93 +++ +++++ +++++++*++ peak 1716 Upper QD PHE 392 - H ALA 416 4.73 7 0.07 0.21 + + ++ + +* peak 965 Upper QE PHE 392 - QB ALA 395 3.27 18 0.48 1.03 *++ +++++ ++++++++++ peak 1722 Upper QE PHE 392 - QD1 LEU 396 3.82 15 0.14 0.56 +++++ ++ *++++ +++ peak 165 Upper QE PHE 392 - QD2 LEU 396 4.10 18 0.21 0.36 ++++++++++++*+++ + + peak 167 Upper QE PHE 392 - HB VAL 419 4.31 8 0.10 0.55 * + + + + + ++ peak 157 Upper HZ PHE 392 - QD2 LEU 396 4.97 10 0.12 0.44 +++ + * ++++ + peak 183 Upper HZ PHE 392 - H ASP 420 5.50 19 0.27 0.51 ++++++ +++++++++++*+ peak 628 Upper H LEU 393 - QB ALA 395 4.90 19 0.21 0.49 *++++++++ ++++++++++ peak 1726 Upper HB3 LEU 393 - H GLY 394 3.96 6 0.07 0.27 * + + ++ + peak 1178 Upper HG LEU 393 - H GLY 394 4.99 10 0.16 0.43 + ++ + +*++ ++ peak 3286 Upper HG LEU 393 - QD1 LEU 396 4.61 7 0.16 0.58 ++ ++ +* + peak 3265 Upper QD1 LEU 393 - H GLY 394 4.91 6 0.06 0.21 + + ++ *+ peak 3298 Upper QD2 LEU 393 - H GLY 394 4.72 7 0.07 0.32 *++ + ++ + peak 3292 Upper QD2 LEU 393 - H GLN 405 5.11 11 0.18 0.50 + + ++ + *+++++ peak 3295 Upper H LEU 396 - H GLN 401 5.50 12 0.12 0.33 *++ ++ ++++ ++ + peak 468 Upper HA LEU 396 - H GLN 401 5.50 15 0.11 0.17 ++++ +++ *++ ++ ++ + peak 3367 Upper HB3 LEU 396 - HA GLN 401 5.50 20 0.22 0.41 +++*++++++++++++++++ peak 3335 Upper HG LEU 396 - QG2 VAL 419 4.30 7 0.11 0.37 + ++ + + *+ peak 3956 Upper QD1 LEU 396 - H ILE 400 4.55 6 0.15 0.61 + + + + +* peak 234 Upper QD1 LEU 396 - HA VAL 404 5.50 19 0.36 0.68 +++++++++++ ++++++*+ peak 3590 Upper QD2 LEU 396 - HG2 PRO 397 5.50 11 0.14 0.37 + +++ + + ++ *++ peak 3411 Upper QD2 LEU 396 - H ILE 400 5.50 20 0.38 0.60 +++++*++++++++++++++ peak 284 Upper QD2 LEU 396 - H VAL 419 5.26 7 0.07 0.19 + * ++ + ++ peak 3351 Upper HD2 PRO 397 - HE21 GLN 401 5.50 19 0.17 0.23 ++++++++++++++ ++*++ peak 3428 Upper HA PRO 398 - HA GLN 401 5.50 8 0.09 0.17 *++ ++ ++ + peak 3433 Upper QG2 ILE 400 - H LEU 422 5.30 16 0.18 0.34 ++++ +*+++ ++++++ + peak 1675 Upper HE21 GLN 401 - QQG VAL 404 4.87 8 0.08 0.25 * + ++ +++ + peak 1200 Upper H ARG 403 - HB VAL 404 5.50 6 0.14 0.51 + *+ + + + peak 3442 Upper QB GLN 407 - H LEU 418 5.50 19 0.32 0.51 ++++++ +*+++++++++++ peak 3622 Upper H SER 411 - HG2 GLU 414 4.18 6 0.08 0.19 + ++ + *+ peak 1259 Upper H GLU 414 - HG2 GLU 414 4.39 8 0.09 0.15 ++* + + ++ + peak 3869 Upper QB GLU 414 - QD2 LEU 418 4.25 12 0.13 0.29 ++ * + +++ +++++ peak 3880 Upper HA ALA 416 - QG2 VAL 419 4.25 7 0.09 0.36 ++ + *+ + + peak 1759 Upper H ALA 417 - QG1 VAL 419 5.12 8 0.08 0.23 ++ + * ++ + + peak 1298 Upper HA ALA 417 - HB2 ASP 420 4.46 7 0.08 0.36 ++ + * + + + peak 3900 Upper H LEU 418 - QG1 VAL 419 4.06 8 0.09 0.34 ++ + * ++ + + peak 8239 Upper H LEU 418 - QG2 VAL 419 5.32 8 0.13 0.39 ++ + + *+ + + peak 8191 Upper HA LEU 418 - HG LEU 422 4.74 8 0.08 0.28 + + ++ ++ * + peak 4004 Upper HA VAL 419 - H LEU 422 4.20 10 0.07 0.19 ++ +*+ + +++ + peak 616 Upper QG1 VAL 419 - H LEU 422 5.50 13 0.12 0.23 +* +++ ++++ ++ + + peak 1328 Upper QG2 VAL 419 - HG LEU 422 4.55 9 0.10 0.32 + + *+ + ++++ peak 3955 Upper QG2 VAL 419 - QD ARG 423 4.07 13 0.33 0.73 + +++ ++ + +++++* peak 4025 Upper H ASP 420 - QD ARG 423 5.34 14 0.15 0.36 +++ +++ + ++++ ++* peak 4042 VdW HB2 PHE 47 - HB3 LEU 68 2.00 6 0.09 0.30 ++ * + + + VdW CG PHE 47 - C PHE 47 2.90 20 0.22 0.24 +++++++++++++++++*++ VdW CZ PHE 47 - HB2 GLN 91 2.60 16 0.26 0.39 + +++++++ +++++++* VdW O PHE 47 - CG GLN 91 2.90 19 0.28 0.38 ++ +++*+++++++++++++ VdW HA ARG 48 - HG2 GLN 91 2.00 20 0.33 0.41 +++++++++++++*++++++ VdW HB3 PHE 50 - HE22 GLN 91 1.95 7 0.17 0.30 + + * + + ++ VdW HE1 PHE 50 - O PRO 58 2.30 9 0.19 0.52 +++ * + + +++ VdW CZ PHE 50 - O GLY 57 2.90 9 0.17 0.28 + + +++ *+ ++ VdW HZ PHE 50 - O GLY 57 2.30 6 0.16 0.26 + +*+ + + VdW HE2 PHE 50 - O PRO 58 2.30 11 0.26 0.68 *++ ++ + ++ +++ VdW CG HIS 51 - C HIS 51 2.90 12 0.20 0.25 ++ +++ ++* ++++ VdW CG HIS 51 - O HIS 51 2.90 20 0.56 0.61 ++++++++++++++++*+++ VdW CD2 HIS 51 - O HIS 51 2.90 11 0.26 0.41 + +++ +++ +*++ VdW HB2 TYR 52 - CA PRO 58 2.60 13 0.23 0.42 +* ++ + + +++++++ VdW HB2 TYR 52 - HA PRO 58 2.00 18 0.46 0.62 +++ +++++ +++++++*++ VdW CG TYR 52 - C TYR 52 2.90 20 0.24 0.24 +++++++++++++++++*++ VdW CD1 TYR 52 - HD3 PRO 58 2.60 8 0.11 0.39 * ++ +++ ++ VdW CD1 TYR 52 - HA LEU 96 2.60 8 0.13 0.31 +* +++ + ++ VdW HD1 TYR 52 - HD3 PRO 58 2.00 8 0.13 0.42 + ++ +*+ ++ VdW HD1 TYR 52 - CA LEU 96 2.60 7 0.09 0.23 ++ ++ * ++ VdW HD1 TYR 52 - HA LEU 96 2.00 6 0.09 0.26 * +++ + + VdW CD2 TYR 52 - N GLU 53 3.05 6 0.09 0.33 * +++ ++ VdW CD2 TYR 52 - HD3 PRO 58 2.60 12 0.22 0.74 ++ ++++ *+ ++ ++ VdW HD2 TYR 52 - HD3 PRO 58 2.00 9 0.14 0.38 + +++ + *+ ++ VdW OH TYR 52 - OH TYR 352 2.60 20 0.56 0.68 ++++++++++++++++++*+ VdW CG GLU 53 - HB THR 56 2.60 7 0.12 0.35 + + ++ *+ + VdW HG3 GLU 53 - N THR 56 2.45 9 0.14 0.32 + +++ + ++*+ VdW HG3 GLU 53 - H THR 56 1.95 10 0.20 0.49 + +++ ++ ++*+ VdW C GLU 53 - N ALA 55 2.95 10 0.18 0.26 + +++ ++ ++*+ VdW C GLU 53 - H ALA 55 2.45 10 0.23 0.37 + +++ ++ ++*+ VdW O GLU 53 - N ALA 55 2.75 6 0.13 0.24 ++ + +*+ VdW O GLU 53 - N THR 56 2.75 10 0.16 0.29 + ++* ++ ++++ VdW O GLU 53 - N GLY 57 2.75 12 0.20 0.32 ++ ++*+ + ++ +++ VdW O GLU 54 - CD1 ILE 400 2.90 6 0.12 0.26 ++ +* + + VdW CG2 THR 56 - C THR 56 2.90 19 0.26 0.29 ++++*+++++ +++++++++ VdW HA2 GLY 57 - CD PRO 58 2.60 20 0.30 0.31 ++++++++++++*+++++++ VdW HA3 GLY 57 - CG1 VAL 419 2.60 7 0.15 0.58 ++ + * + + + VdW O GLY 57 - HB3 GLU 60 2.30 9 0.17 0.25 * ++ + + ++++ VdW CB PRO 58 - HA ALA 95 2.60 9 0.19 0.49 ++* + + ++++ VdW CB PRO 58 - CG PRO 358 3.20 18 0.44 0.57 *++ +++++ ++++++++++ VdW CB PRO 58 - HG2 PRO 358 2.60 17 0.25 0.34 ++ +++++ +++++++++* VdW CB PRO 58 - HG3 PRO 358 2.60 12 0.22 0.37 +++ + ++ + + *+++ VdW HB2 PRO 58 - CB ALA 95 2.60 20 0.42 0.55 +++++++++*++++++++++ VdW HB2 PRO 58 - CG PRO 358 2.60 7 0.17 0.29 * + + + ++ + VdW HB2 PRO 58 - HG2 PRO 358 2.00 18 0.32 0.42 +++ +++++ ++++++++*+ VdW HB3 PRO 58 - O ALA 95 2.30 8 0.20 0.54 + + ++* ++ + VdW CG PRO 58 - CB PRO 358 3.20 18 0.43 0.57 *++ +++++ ++++++++++ VdW CG PRO 58 - CG PRO 358 3.20 20 0.57 0.68 ++++++++++++++++++*+ VdW CG PRO 58 - HG3 PRO 358 2.60 18 0.43 0.59 +++ +++++ ++++++++*+ VdW HG2 PRO 58 - CB PRO 358 2.60 17 0.24 0.34 ++ +++++ ++++++++*+ VdW HG2 PRO 58 - HB2 PRO 358 2.00 18 0.30 0.39 +++ +++++ ++++++*+++ VdW HG2 PRO 58 - HB1 ALA 395 2.00 6 0.09 0.34 * ++ + ++ VdW HG2 PRO 58 - HB3 ALA 395 2.00 6 0.09 0.43 + * + +++ VdW HG3 PRO 58 - CB PRO 358 2.60 13 0.21 0.34 *++ +++ ++ + ++ ++ VdW HG3 PRO 58 - CG PRO 358 2.60 18 0.42 0.57 +++ ++*++ ++++++++++ VdW HG3 PRO 58 - HG3 PRO 358 2.00 18 0.55 0.74 +++ ++*++ ++++++++++ VdW HD2 PRO 58 - CD2 LEU 396 2.60 12 0.16 0.32 *++ + +++ + + ++ + VdW CA GLN 59 - OE1 GLN 59 2.90 6 0.10 0.33 + +* + + + VdW HA GLN 59 - CD GLN 59 2.50 6 0.09 0.43 * ++ + + + VdW HA GLN 59 - OE1 GLN 59 2.30 6 0.10 0.43 * ++ + + + VdW HA GLN 59 - NE2 GLN 359 2.45 16 0.32 0.53 + +++ ++++++*+ ++++ VdW CB GLN 59 - CZ PHE 392 3.20 18 0.28 0.42 +++ +++++ +++++*++++ VdW CB GLN 59 - CB ALA 395 3.20 19 0.30 0.38 +++ +*++++++++++++++ VdW HB2 GLN 59 - CB ALA 395 2.60 19 0.51 0.85 ++++*++++++++++++++ VdW HB2 GLN 59 - HB2 ALA 395 2.00 8 0.19 0.57 + +* + ++++ VdW HB2 GLN 59 - HB3 ALA 395 2.00 8 0.18 0.60 + ++ ++ ++ * VdW HB3 GLN 59 - CE1 PHE 392 2.60 14 0.35 0.71 ++ +++* + ++++++ + VdW HB3 GLN 59 - CZ PHE 392 2.60 19 0.60 0.87 +++++++++ +++++*++++ VdW HB3 GLN 59 - CE2 PHE 392 2.60 11 0.25 0.57 ++ * + + ++++ ++ VdW CG GLN 59 - CB ALA 395 3.20 12 0.22 0.44 ++ * +++ + ++++ + VdW HG3 GLN 59 - O PHE 392 2.30 7 0.17 0.56 ++ * ++++ VdW OE1 GLN 59 - NE2 GLN 359 2.75 10 0.19 0.55 + + + *+ + + ++ + VdW OE1 GLN 59 - CE2 PHE 392 2.90 6 0.12 0.46 *++ + + + VdW NE2 GLN 59 - HA GLN 359 2.45 14 0.30 0.48 +++ + +++ +++++ +* VdW NE2 GLN 59 - OE1 GLN 359 2.75 12 0.25 0.51 + ++* ++++ +++ + VdW HE22 GLN 59 - CD2 LEU 362 2.55 6 0.11 0.47 +* + + ++ VdW C GLN 59 - N ALA 61 2.95 20 0.28 0.32 +*++++++++++++++++++ VdW C GLN 59 - H ALA 61 2.45 20 0.31 0.36 +++++++++++++++++++* VdW C GLN 59 - CZ PHE 392 3.10 18 0.26 0.33 ++++++++++++++ *+++ VdW O GLN 59 - N ALA 61 2.75 20 0.34 0.42 +*++++++++++++++++++ VdW O GLN 59 - CE1 PHE 392 2.90 8 0.13 0.38 + ++ +* + + + VdW O GLN 59 - HE1 PHE 392 2.30 8 0.17 0.51 * ++ ++ + + + VdW O GLN 59 - CE2 PHE 392 2.90 12 0.20 0.40 +++ +++ + + ++ * + VdW O GLN 59 - HE2 PHE 392 2.30 12 0.24 0.45 +++ +++ + + *+ + + VdW HA GLU 60 - CB ALA 416 2.60 19 0.28 0.44 ++++++ +++++++++++*+ VdW HB2 GLU 60 - CG2 VAL 419 2.60 8 0.13 0.32 + + *+ + + + + VdW HG3 GLU 60 - C GLU 60 2.50 18 0.30 0.42 +++++++++*+ ++++++ + VdW C ALA 61 - HG LEU 65 2.50 11 0.26 0.55 + ++++++ + ++ * VdW O ALA 61 - C LEU 62 2.80 19 0.25 0.34 +++ ++++++*+++++++++ VdW O ALA 61 - N ALA 63 2.75 8 0.17 0.31 ++ ++ +* + + VdW O ALA 61 - N GLN 64 2.75 6 0.13 0.37 +*+ + + + VdW O ALA 61 - N LEU 65 2.75 17 0.28 0.42 ++*++ ++ ++++++++++ VdW O ALA 61 - H LEU 65 1.80 16 0.27 0.40 ++*+ ++ ++++++++++ VdW O ALA 61 - HG LEU 65 2.30 11 0.27 0.57 * ++++++ + ++ + VdW CD2 LEU 62 - HE22 GLN 359 2.55 11 0.21 0.47 + +++ +++ + ++ * VdW O ALA 63 - HB3 GLU 67 2.30 10 0.18 0.35 + +++ + ++ +* + VdW CG LEU 65 - HB3 GLN 91 2.60 6 0.10 0.30 + * ++ + + VdW HG LEU 65 - HB3 GLN 91 2.00 8 0.12 0.41 ++ + ++ + + * VdW O LEU 65 - SG CYS 69 3.10 14 0.22 0.37 ++ ++ ++* ++ +++ ++ VdW CG GLU 67 - C GLU 67 2.90 7 0.19 0.21 + *+ + + + + VdW CD1 TRP 72 - C TRP 72 3.10 19 0.33 0.40 +++++++++ ++*+++++++ VdW HA ARG 74 - CD PRO 75 2.60 20 0.30 0.30 +++++++++*++++++++++ VdW C ARG 74 - H GLU 76 2.45 17 0.25 0.36 ++++++ +++++*+++++ VdW O LYS 80 - N LEU 84 2.75 10 0.20 0.30 ++ + + + ++ ++ * VdW O LYS 80 - HB2 LEU 84 2.30 8 0.13 0.35 +* +++ + ++ VdW O MET 83 - N LEU 86 2.75 6 0.15 0.23 ++ *+ ++ VdW O MET 83 - HB3 LEU 86 2.30 7 0.14 0.35 +* + + + + + VdW O MET 83 - CD1 LEU 87 2.90 17 0.24 0.34 ++ *+++++++ +++++++ VdW O LEU 84 - HD12 LEU 87 2.30 7 0.12 0.54 ++ + + + +* VdW O LEU 84 - CG2 VAL 88 2.90 15 0.23 0.35 *+ +++++++ ++++++ VdW HG LEU 86 - N LEU 87 2.45 13 0.20 0.37 +++ + ++ ++++*++ VdW O LEU 86 - CD1 LEU 89 2.90 8 0.11 0.25 + *++ + ++ + VdW N LEU 87 - CD1 LEU 87 3.05 15 0.20 0.27 ++ ++++++++ +* +++ VdW H LEU 87 - CD1 LEU 87 2.55 17 0.43 0.56 ++ ++++++++ +*+++++ VdW CD2 LEU 87 - C LEU 87 3.10 17 0.30 0.41 ++ ++++++++ ++*++++ VdW CD2 LEU 87 - N VAL 88 3.05 17 0.29 0.40 ++ ++++++++ ++++++* VdW HD22 LEU 87 - C LEU 87 2.50 8 0.12 0.37 + ++ ++*++ VdW HD23 LEU 87 - N VAL 88 2.45 8 0.13 0.34 + +* +++++ VdW CG1 VAL 88 - C VAL 88 2.90 15 0.20 0.26 ++ +*++++ + ++++++ VdW HB2 LEU 89 - C SER 111 2.50 19 0.38 0.61 ++++*+++++++ +++++++ VdW HB2 LEU 89 - N PRO 112 2.45 6 0.16 0.33 + *++ ++ VdW CD1 LEU 89 - N GLU 90 3.05 11 0.23 0.41 +* ++++ + + ++ + VdW CD1 LEU 89 - H GLU 90 2.55 8 0.12 0.26 + ++++ +* + VdW CD2 LEU 89 - C LEU 89 3.10 11 0.27 0.57 +* ++++ + + ++ + VdW NE2 GLN 91 - O GLN 91 2.75 13 0.31 0.52 ++++ ++++ ++*++ VdW HE22 GLN 91 - HA3 GLY 94 1.95 8 0.15 0.26 ++ + *++++ VdW O GLN 91 - N GLY 94 2.75 17 0.28 0.37 +*+++++++ +++++ +++ VdW O GLN 91 - H GLY 94 1.80 17 0.28 0.38 +*+++++++ +++++ +++ VdW CD1 PHE 92 - C PHE 92 3.10 8 0.19 0.53 + *+++ ++ + VdW CD1 PHE 92 - CD1 LEU 362 3.20 6 0.09 0.32 ++ + ++ * VdW HD1 PHE 92 - C PHE 92 2.50 8 0.12 0.59 + *+++ ++ + VdW HD1 PHE 92 - N LEU 93 2.45 8 0.12 0.44 + ++++ *+ + VdW HD1 PHE 92 - CD1 LEU 362 2.60 6 0.13 0.49 ++ * ++ + VdW CE1 PHE 92 - HB3 GLN 359 2.60 14 0.35 0.68 + +++*+ ++ ++++++ VdW CE1 PHE 92 - O GLN 359 2.90 12 0.20 0.43 + + +++ *+++++ + VdW HE1 PHE 92 - O GLN 359 2.30 12 0.26 0.49 + + +++ ++++++ * VdW CZ PHE 92 - CA ALA 116 3.20 20 0.27 0.32 +++++++++++++*++++++ VdW CZ PHE 92 - HA ALA 116 2.60 20 0.49 0.58 +++++++++++++*++++++ VdW CZ PHE 92 - HB2 ALA 116 2.60 8 0.10 0.31 +++ * +++ + VdW CZ PHE 92 - CB GLN 359 3.20 18 0.32 0.46 +++ +++++ *+++++++++ VdW CZ PHE 92 - HB3 GLN 359 2.60 19 0.67 0.90 +++ +++++++++++++++* VdW CZ PHE 92 - C GLN 359 3.10 16 0.24 0.34 +++++++++ +*+++ ++ VdW HZ PHE 92 - HA ALA 116 2.00 18 0.30 0.45 +++ +++++ +++++++*++ VdW CE2 PHE 92 - HB3 GLN 359 2.60 15 0.31 0.68 * ++ ++++++++++++ VdW CE2 PHE 92 - O GLN 359 2.90 8 0.12 0.39 + *+++ ++ + VdW HE2 PHE 92 - O GLN 359 2.30 8 0.17 0.52 + ++++ ++ * VdW CD2 PHE 92 - C PHE 92 3.10 12 0.29 0.57 + + +++ +++*++ + VdW HD2 PHE 92 - C PHE 92 2.50 11 0.21 0.50 + ++* ++++++ + VdW HD2 PHE 92 - N LEU 93 2.45 12 0.22 0.47 + * +++ ++++++ + VdW O PHE 92 - HG3 GLN 359 2.30 10 0.21 0.55 ++* ++ + ++++ VdW C LEU 93 - H ALA 95 2.45 10 0.20 0.26 +*+ + + + +++ + VdW C GLY 94 - H LEU 96 2.45 13 0.26 0.46 +++ +++ * + +++++ VdW CB ALA 95 - CB GLN 359 3.20 20 0.29 0.40 ++++++++++++*+++++++ VdW CB ALA 95 - HB2 GLN 359 2.60 19 0.49 0.87 +++++++++++*+++++++ VdW CB ALA 95 - CG GLN 359 3.20 11 0.21 0.45 +*+ +++ + ++ ++ VdW CB ALA 95 - HG2 GLN 359 2.60 8 0.15 0.44 + ++* + ++ + VdW HB1 ALA 95 - HB2 GLN 359 2.00 6 0.14 0.56 * +++ ++ VdW HB2 ALA 95 - HB2 GLN 359 2.00 7 0.14 0.49 + + + + ++* VdW HB2 ALA 95 - CG GLN 359 2.60 7 0.11 0.38 * + + ++++ VdW HB3 ALA 95 - HG2 PRO 358 2.00 7 0.11 0.38 + + + + *++ VdW HB3 ALA 95 - HB2 GLN 359 2.00 7 0.15 0.57 + ++ ++ * + VdW N LEU 96 - HG LEU 96 2.45 13 0.19 0.31 +++ +++ + + *++++ VdW N LEU 96 - CD2 LEU 96 3.05 6 0.10 0.38 * +++ + + VdW HB2 LEU 96 - HB ILE 100 2.00 7 0.11 0.30 + +++ +* + VdW CD2 LEU 96 - HD2 PRO 358 2.60 9 0.15 0.33 *+ +++ ++++ VdW CB PRO 97 - CD PRO 98 3.20 18 0.23 0.28 +++++++++++*+++++ + VdW CB PRO 97 - HD2 PRO 98 2.60 20 0.31 0.37 ++++++++++++*+++++++ VdW HB2 PRO 97 - CD PRO 98 2.60 13 0.23 0.30 +++ ++++ +*+++ + VdW HB2 PRO 97 - HD2 PRO 98 2.00 20 0.43 0.52 ++++++++++++*+++++++ VdW HG2 PRO 97 - CG GLU 99 2.60 6 0.13 0.27 + + * ++ + VdW HA GLN 101 - CG2 VAL 104 2.60 6 0.11 0.45 * + ++ ++ VdW CG1 VAL 104 - C VAL 104 2.90 9 0.12 0.33 + ++ + +* + ++ VdW HG2 PRO 109 - H GLY 110 1.95 17 0.26 0.29 + + ++++++*++++++++ VdW HD3 PRO 109 - CD1 LEU 118 2.60 9 0.18 0.30 + + + ++++* + VdW HG3 GLU 114 - C GLU 114 2.50 17 0.24 0.28 +*+ ++++ ++++++++++ VdW CB ALA 116 - HA GLU 360 2.60 20 0.31 0.44 ++++++++++++++++++*+ VdW HB3 ALA 116 - CB ALA 363 2.60 6 0.07 0.31 +* + + ++ VdW O ALA 116 - OE2 GLU 360 2.60 6 0.10 0.32 * + ++ + + VdW CG2 VAL 119 - N ASP 120 3.05 8 0.16 0.30 ++ + + +* + + VdW CG2 VAL 119 - HB2 GLU 360 2.60 10 0.18 0.37 * ++ ++++++ + VdW N ARG 123 - HG2 ARG 123 2.45 8 0.14 0.42 ++ *+ +++ + VdW CG PHE 347 - C PHE 347 2.90 20 0.22 0.24 +++++++++++++++++*++ VdW CZ PHE 347 - HB2 GLN 391 2.60 11 0.21 0.35 ++ + ++ ++++* + VdW O PHE 347 - CG GLN 391 2.90 14 0.25 0.38 ++ ++ ++++ +++*++ VdW HA ARG 348 - HG2 GLN 391 2.00 18 0.29 0.40 +++++ +++* +++++++++ VdW O CYS 349 - C PHE 350 2.80 7 0.19 0.25 + ++ + + +* VdW HB3 PHE 350 - HE22 GLN 391 1.95 7 0.15 0.29 ++ + + ++* VdW HE1 PHE 350 - O PRO 358 2.30 8 0.18 0.58 + + ++ ++*+ VdW HE2 PHE 350 - O PRO 358 2.30 12 0.27 0.57 *++ + +++++ ++ + VdW CG HIS 351 - C HIS 351 2.90 14 0.22 0.25 ++ ++++ + ++ *+ +++ VdW CG HIS 351 - O HIS 351 2.90 20 0.57 0.62 +++++++++++++++*++++ VdW CD2 HIS 351 - O HIS 351 2.90 14 0.30 0.42 ++ +++* + ++ ++ +++ VdW HB2 TYR 352 - CA PRO 358 2.60 12 0.24 0.45 +* + ++ +++++++ VdW HB2 TYR 352 - HA PRO 358 2.00 18 0.44 0.62 +++ +++++ +++++*++++ VdW CG TYR 352 - C TYR 352 2.90 20 0.24 0.24 ++++++++++*+++++++++ VdW CD1 TYR 352 - N GLU 353 3.05 6 0.10 0.32 + + + + + * VdW CD1 TYR 352 - HD3 PRO 358 2.60 11 0.21 0.75 ++++ * + ++++ + VdW HD1 TYR 352 - HD3 PRO 358 2.00 9 0.15 0.38 ++ + + ++++ * VdW CD2 TYR 352 - HD3 PRO 358 2.60 9 0.14 0.42 + ++++ * ++ + VdW HD2 TYR 352 - HD3 PRO 358 2.00 8 0.14 0.41 +++* + ++ + VdW CG GLU 353 - HB THR 356 2.60 12 0.18 0.33 ++ ++ + ++ +* +++ VdW HG3 GLU 353 - N THR 356 2.45 12 0.17 0.31 + ++++ ++ ++ +*+ VdW HG3 GLU 353 - H THR 356 1.95 13 0.25 0.48 ++ ++++ ++ ++ +*+ VdW C GLU 353 - N ALA 355 2.95 12 0.19 0.25 + ++++ *+ ++ +++ VdW C GLU 353 - H ALA 355 2.45 15 0.27 0.39 +* ++++ ++++++ +++ VdW O GLU 353 - N ALA 355 2.75 6 0.14 0.23 +++ * + + VdW O GLU 353 - N THR 356 2.75 12 0.16 0.27 + ++*+ ++ ++ +++ VdW O GLU 353 - N GLY 357 2.75 13 0.19 0.31 + ++++ ++ ++++*+ VdW CG2 THR 356 - C THR 356 2.90 19 0.26 0.30 +++++*+++++++++++++ VdW HA2 GLY 357 - CD PRO 358 2.60 20 0.30 0.31 ++++++++*+++++++++++ VdW O GLY 357 - HB3 GLU 360 2.30 6 0.18 0.26 ++ +*++ VdW CB PRO 358 - HA ALA 395 2.60 10 0.21 0.49 +++ +*+ + + ++ VdW HB2 PRO 358 - CB ALA 395 2.60 20 0.43 0.56 +++++++++*++++++++++ VdW HB2 PRO 358 - HB2 ALA 395 2.00 6 0.11 0.35 * + + + ++ VdW HB3 PRO 358 - O ALA 395 2.30 6 0.14 0.51 + * + + ++ VdW CA GLN 359 - OE1 GLN 359 2.90 10 0.14 0.31 + +++ *++ ++ + VdW HA GLN 359 - CD GLN 359 2.50 9 0.15 0.42 * +++ +++ ++ VdW HA GLN 359 - OE1 GLN 359 2.30 9 0.14 0.41 * +++ +++ ++ VdW C GLN 359 - N ALA 361 2.95 20 0.28 0.32 ++++++++++++++*+++++ VdW C GLN 359 - H ALA 361 2.45 20 0.30 0.35 ++++++++++++++*+++++ VdW O GLN 359 - N ALA 361 2.75 20 0.32 0.41 ++++++++++++++*+++++ VdW HG3 GLU 360 - C GLU 360 2.50 16 0.29 0.43 +++*+++++++ ++++ + VdW HG3 GLU 360 - O GLU 360 2.30 14 0.21 0.33 + + +++++++ + +*++ VdW O ALA 361 - C LEU 362 2.80 11 0.21 0.33 +++ + ++++* ++ VdW O ALA 361 - N LEU 365 2.75 19 0.34 0.43 ++++*++++++++++++++ VdW O ALA 361 - H LEU 365 1.80 19 0.31 0.42 ++++++++++++++++*++ VdW O ALA 361 - HD13 LEU 365 2.30 7 0.11 0.35 + +++ ++ * VdW O ALA 363 - HB3 GLU 367 2.30 8 0.19 0.37 ++ * + ++++ VdW CG LEU 365 - HB3 GLN 391 2.60 10 0.18 0.30 ++ ++++ ++* + VdW HG LEU 365 - HB3 GLN 391 2.00 11 0.19 0.48 * + +++ ++ + + + + VdW O LEU 365 - SG CYS 369 3.10 14 0.24 0.31 ++ + ++*++ ++ ++ ++ VdW CG GLU 367 - C GLU 367 2.90 8 0.20 0.22 + + ++ + ++ * VdW CD1 TRP 372 - C TRP 372 3.10 19 0.34 0.40 ++++++++++++ ++*++++ VdW HA ARG 374 - CD PRO 375 2.60 20 0.29 0.30 ++++++++++++++++++*+ VdW C ARG 374 - H GLU 376 2.45 17 0.24 0.31 +++++*++ ++ +++++++ VdW O LYS 380 - N LEU 384 2.75 9 0.19 0.30 ++ + *+ ++ + + VdW O LYS 380 - HB2 LEU 384 2.30 10 0.14 0.38 +++ + ++ *+ ++ VdW O LYS 380 - HG LEU 384 2.30 6 0.09 0.26 +++ + + * VdW O MET 383 - N LEU 386 2.75 6 0.13 0.24 +* + + + + VdW O MET 383 - CD1 LEU 387 2.90 15 0.22 0.36 ++ ++ ++++ ++++* ++ VdW O LEU 384 - HD12 LEU 387 2.30 7 0.12 0.54 * ++ ++ + + VdW O LEU 384 - CG2 VAL 388 2.90 13 0.22 0.35 ++ + ++++ ++++* + VdW HG LEU 386 - N LEU 387 2.45 14 0.24 0.35 ++ *+ ++++ ++++ + + VdW N LEU 387 - CD1 LEU 387 3.05 14 0.17 0.28 ++ ++ ++++ ++++ +* VdW H LEU 387 - CD1 LEU 387 2.55 15 0.37 0.57 ++ ++ ++++ +++++ +* VdW H LEU 387 - HD12 LEU 387 1.95 7 0.11 0.29 + ++ ++ + * VdW CD2 LEU 387 - C LEU 387 3.10 15 0.27 0.45 ++ ++ ++++ ++++* ++ VdW CD2 LEU 387 - N VAL 388 3.05 15 0.26 0.40 ++ ++ ++++ ++++* ++ VdW HD22 LEU 387 - C LEU 387 2.50 7 0.12 0.44 ++ ++++* VdW HD23 LEU 387 - N VAL 388 2.45 8 0.13 0.35 ++ +++++ * VdW CG1 VAL 388 - C VAL 388 2.90 13 0.18 0.25 ++ + ++++ +++++ * VdW HB2 LEU 389 - C SER 411 2.50 19 0.37 0.49 +++++++++++*++++ +++ VdW HB2 LEU 389 - N PRO 412 2.45 9 0.18 0.34 +++++ * + ++ VdW CD1 LEU 389 - N GLU 390 3.05 13 0.25 0.41 ++*+ ++ + + +++++ VdW CD1 LEU 389 - H GLU 390 2.55 7 0.12 0.24 ++ * + ++ + VdW CD2 LEU 389 - C LEU 389 3.10 12 0.30 0.60 ++++ ++ + + +++* VdW CD2 LEU 389 - O LEU 389 2.90 6 0.13 0.34 + *+ + ++ VdW NE2 GLN 391 - O GLN 391 2.75 13 0.32 0.49 ++++ ++++ +++ * + VdW O GLN 391 - N GLY 394 2.75 19 0.29 0.38 +++++++++++++*+++ ++ VdW O GLN 391 - H GLY 394 1.80 18 0.29 0.39 ++++++++* +++++++ ++ VdW CD1 PHE 392 - C PHE 392 3.10 12 0.29 0.59 +++ *++ + + ++ + + VdW HD1 PHE 392 - C PHE 392 2.50 9 0.20 0.57 ++ ++ * ++ + + VdW HD1 PHE 392 - N LEU 393 2.45 12 0.22 0.45 +++ +++ + + ++ * + VdW CZ PHE 392 - CA ALA 416 3.20 17 0.25 0.34 ++++++ ++ ++ +++*+++ VdW CZ PHE 392 - HA ALA 416 2.60 20 0.46 0.60 ++++++++++++++++*+++ VdW CZ PHE 392 - HB1 ALA 416 2.60 6 0.09 0.29 + ++ ++ * VdW CZ PHE 392 - HB2 ALA 416 2.60 6 0.10 0.29 +*+ + + + VdW HZ PHE 392 - HA ALA 416 2.00 18 0.27 0.41 *+++ ++++ ++++++++++ VdW CD2 PHE 392 - C PHE 392 3.10 8 0.21 0.59 + ++ ++ + * + VdW CD2 PHE 392 - O PHE 392 2.90 6 0.09 0.34 + ++ + * + VdW HD2 PHE 392 - C PHE 392 2.50 8 0.17 0.54 + ++ ++ + * + VdW HD2 PHE 392 - N LEU 393 2.45 8 0.14 0.45 + ++ *+ + + + VdW C LEU 393 - H ALA 395 2.45 14 0.22 0.29 ++ ++++ *++++ ++ + VdW C GLY 394 - H LEU 396 2.45 15 0.30 0.45 ++* + ++++++++ ++ + VdW N LEU 396 - HG LEU 396 2.45 15 0.22 0.32 +++ + +++*++++ ++ + VdW CB PRO 397 - CD PRO 398 3.20 16 0.22 0.27 + ++*+++ +++ ++++++ VdW CB PRO 397 - HD2 PRO 398 2.60 20 0.31 0.36 +++++*++++++++++++++ VdW HB2 PRO 397 - CD PRO 398 2.60 15 0.22 0.30 + ++*+++ ++ ++++++ VdW HB2 PRO 397 - HD2 PRO 398 2.00 20 0.42 0.51 +++++*++++++++++++++ VdW HA GLN 401 - CG1 VAL 404 2.60 6 0.09 0.31 * + +++ + VdW CG1 VAL 404 - C VAL 404 2.90 7 0.10 0.32 + ++ * ++ + VdW O GLN 407 - CB ARG 408 2.90 10 0.17 0.28 ++++ ++++ + * VdW HG2 PRO 409 - H GLY 410 1.95 15 0.23 0.28 + + +++++++ ++*+ ++ VdW HD3 PRO 409 - CD1 LEU 418 2.60 7 0.16 0.29 + * + ++++ VdW HG3 GLU 414 - C GLU 414 2.50 15 0.23 0.28 +++ ++++ +++++++ * VdW CG2 VAL 419 - N ASP 420 3.05 8 0.12 0.31 + ++ *++ ++ VdW N ARG 423 - HG2 ARG 423 2.45 9 0.15 0.34 ++++ ++ +* + Angle PSI LEU 45 -52.00 -32.00 7 3.74 7.33 + + + + + *+ Angle PSI ARG 48 -34.00 -4.00 14 6.49 10.69 * +++++++ ++++ ++ Angle PHI CYS 49 -106.00 -66.00 18 7.62 10.88 + +++++ +++++++*++++ Angle PSI CYS 49 -51.00 -5.00 20 28.39 34.13 +++*++++++++++++++++ Angle PHI PHE 50 -112.00 -54.00 20 14.76 18.88 *+++++++++++++++++++ Angle PSI PHE 50 120.00 140.00 20 9.76 14.38 +++++++++*++++++++++ Angle PHI HIS 51 -128.00 -90.00 11 5.56 10.35 + +++ ++ ++*++ Angle PSI HIS 51 99.00 143.00 18 8.26 11.29 +*++++++ ++++++++++ Angle PSI TYR 52 120.00 140.00 10 4.09 10.24 + +++ +* ++++ Angle PSI GLU 54 -38.00 -16.00 6 2.85 7.36 ++ + * ++ Angle PHI ALA 55 -80.00 -58.00 20 25.30 32.39 ++++++++++++++++*+++ Angle PSI ALA 55 -50.00 -30.00 19 10.42 17.12 ++ ++++++++++*++++++ Angle PSI THR 56 -15.00 15.00 20 29.40 37.28 ++++++++++*+++++++++ Angle PSI PRO 58 -41.00 -31.00 18 11.72 16.81 +++ +++++ ++++++++*+ Angle PHI GLU 60 -75.00 -55.00 20 13.58 16.40 +*++++++++++++++++++ Angle PSI GLU 60 -54.00 -34.00 20 14.01 16.40 +++++++++*++++++++++ Angle PHI ALA 61 -72.00 -52.00 19 8.65 12.21 ++++++++++ +++++++*+ Angle PSI ALA 61 -53.00 -33.00 12 4.80 11.12 + + ++++++ + *+ + Angle PHI LEU 62 -71.00 -51.00 20 17.04 24.34 ++++++++++*+++++++++ Angle PSI ALA 63 -48.00 -28.00 12 6.87 14.69 +++ + + +*+ + ++ + Angle PSI LEU 65 -52.00 -32.00 15 7.34 12.35 ++++ ++*+ + ++++++ Angle PSI ARG 66 -50.00 -30.00 19 9.97 13.94 ++++++++++++++*+ +++ Angle PHI GLU 67 -79.00 -59.00 11 4.92 9.18 ++ *+++++ ++ + Angle PSI GLU 67 -50.00 -30.00 6 4.05 7.30 + +*+ + + Angle PSI VAL 77 -29.00 -5.00 6 4.50 5.95 ++ +*+ + Angle PHI LYS 80 -69.00 -49.00 18 7.02 9.06 ++++++++++*+ +++++ + Angle PSI LYS 80 -48.00 -28.00 19 10.83 14.00 + ++*+++++++++++++++ Angle PSI GLU 81 -50.00 -30.00 15 6.19 12.11 ++* ++++++ ++ + +++ Angle PHI GLN 82 -76.00 -56.00 12 5.46 13.65 +++ + +* +++++ + Angle PHI LEU 84 -73.00 -53.00 9 4.55 7.36 +++ + + *+ ++ Angle PSI GLU 85 -54.00 -34.00 18 13.70 33.20 ++ +++++++* ++++++++ Angle PHI LEU 87 -77.00 -57.00 17 11.01 17.61 +++*++ +++++++++++ Angle PSI LEU 87 -51.00 -31.00 18 10.51 14.69 ++ ++++++++ ++++*+++ Angle PHI VAL 88 -78.00 -58.00 7 4.42 13.41 ++ + ++ *+ Angle PSI VAL 88 -55.00 -35.00 10 4.26 7.97 + *++ +++ + + + Angle PSI LEU 89 -57.00 -37.00 8 2.83 7.03 + +++* + + + Angle PHI GLU 90 -73.00 -53.00 6 3.55 11.89 + + ++* + Angle PHI PHE 92 -74.00 -54.00 20 10.59 15.25 +*++++++++++++++++++ Angle PSI LEU 93 -49.00 -29.00 18 10.79 16.87 *++ +++++ ++++++++++ Angle PSI PRO 97 132.20 154.90 20 27.07 29.65 ++++++++++++*+++++++ Angle PSI PRO 98 -46.00 -28.00 20 13.71 16.17 ++++++++*+++++++++++ Angle PHI GLU 99 -76.00 -56.00 8 5.18 7.93 +*+ +++++ Angle PHI ILE 100 -73.00 -53.00 12 5.51 8.81 + + ++ *++++++ + Angle PHI ALA 102 -72.00 -52.00 9 4.87 10.48 +++ + ++ * ++ Angle PHI ARG 103 -73.00 -53.00 12 6.84 13.76 + +++ ++*+++ ++ Angle PSI VAL 104 -54.00 -34.00 8 4.04 10.05 *++ + + + + + Angle PSI GLY 106 -40.00 -6.00 14 5.31 7.68 + +* ++++++++++ + Angle PHI GLY 110 58.00 92.00 17 8.96 12.89 ++++ *++++++ ++ ++++ Angle PHI GLU 114 -74.00 -54.00 14 5.97 8.41 ++ +++++ + +++++* Angle PSI ALA 117 -50.00 -30.00 20 15.68 20.32 ++++++*+++++++++++++ Angle PSI LEU 118 -48.00 -28.00 13 5.28 9.07 + ++ ++ +++++*+ + Angle PHI VAL 119 -74.00 -54.00 18 6.86 10.45 ++++ +++++++ +++*+++ Angle PHI ASP 120 -69.00 -49.00 20 17.64 22.42 ++*+++++++++++++++++ Angle PSI LEU 345 -52.00 -32.00 11 4.40 8.16 ++ + ++*+ ++ + + Angle PSI ARG 348 -34.00 -4.00 12 6.06 11.53 ++++ +++* +++ + Angle PHI CYS 349 -106.00 -66.00 15 6.94 10.72 + +*+++ ++++ +++++ Angle PSI CYS 349 -51.00 -5.00 20 28.77 31.44 +++++*++++++++++++++ Angle PHI PHE 350 -112.00 -54.00 20 14.63 19.53 +++++++++++++++++*++ Angle PSI PHE 350 120.00 140.00 20 10.66 13.42 +++++++++*++++++++++ Angle PHI HIS 351 -128.00 -90.00 12 6.11 10.91 + *+++ ++ ++ +++ Angle PSI HIS 351 99.00 143.00 18 8.45 12.06 ++ *+++++++++++++++ Angle PSI TYR 352 120.00 140.00 13 5.53 10.16 ++ ++++ *+ ++ +++ Angle PSI GLU 354 -38.00 -16.00 9 4.18 9.42 * ++ + + ++ + + Angle PHI ALA 355 -80.00 -58.00 20 24.93 36.45 ++*+++++++++++++++++ Angle PSI ALA 355 -50.00 -30.00 18 10.67 18.54 ++ ++++++++++*++ +++ Angle PHI THR 356 -112.00 -82.00 7 4.59 16.89 + + + * + + + Angle PSI THR 356 -15.00 15.00 20 29.92 36.26 +++++++*++++++++++++ Angle PSI PRO 358 -41.00 -31.00 18 10.91 18.10 +++ +++++ +++*++++++ Angle PHI GLU 360 -75.00 -55.00 20 12.94 16.41 ++++++++++++++*+++++ Angle PSI GLU 360 -54.00 -34.00 20 14.21 16.27 +++++++*++++++++++++ Angle PHI ALA 361 -72.00 -52.00 20 9.82 14.49 +++++++++++*++++++++ Angle PSI ALA 361 -53.00 -33.00 12 5.21 11.86 + + ++ +* + +++++ Angle PHI LEU 362 -71.00 -51.00 20 13.86 23.49 +++++++++++++++*++++ Angle PHI ALA 363 -76.00 -56.00 7 2.50 8.48 + +* + + + + Angle PSI ALA 363 -48.00 -28.00 11 6.54 16.00 + ++++* ++ + ++ Angle PSI GLN 364 -51.00 -31.00 10 5.34 9.82 + ++ +* + + + ++ Angle PSI LEU 365 -52.00 -32.00 14 7.38 12.36 ++ + ++++ ++*+++ + Angle PSI ARG 366 -50.00 -30.00 19 9.13 14.60 +++* +++++++++++++++ Angle PHI GLU 367 -79.00 -59.00 7 4.36 8.87 ++* +++ + Angle PSI GLU 367 -50.00 -30.00 8 4.30 9.56 + + +++ *+ + Angle PSI VAL 377 -29.00 -5.00 8 4.82 7.03 +++ + + + *+ Angle PHI LYS 380 -69.00 -49.00 18 6.94 9.48 ++++* +++++++++ ++++ Angle PSI LYS 380 -48.00 -28.00 18 10.68 13.50 + ++*+++++++++ +++++ Angle PSI GLU 381 -50.00 -30.00 15 6.53 10.08 ++++ *+ +++++ +++ + Angle PHI GLN 382 -76.00 -56.00 11 5.59 12.59 ++++ ++ ++ + + * Angle PHI MET 383 -75.00 -55.00 7 4.23 7.04 + ++ * + ++ Angle PHI LEU 384 -73.00 -53.00 9 4.30 7.34 ++++ ++ + *+ Angle PSI GLU 385 -54.00 -34.00 16 13.09 32.68 ++ ++ ++++ ++++++*+ Angle PHI LEU 387 -77.00 -57.00 19 11.46 15.00 +++++++++++*++++++ + Angle PSI LEU 387 -51.00 -31.00 15 8.92 13.51 *+ ++ ++++ +++++ ++ Angle PHI VAL 388 -78.00 -58.00 10 6.32 17.06 +++ + + + ++ * + Angle PSI VAL 388 -55.00 -35.00 7 4.30 8.59 + * + + + + + Angle PSI LEU 389 -57.00 -37.00 7 2.75 6.79 + + * + +++ Angle PHI GLU 390 -73.00 -53.00 9 4.75 14.24 + + ++ ++ *+ + Angle PHI PHE 392 -74.00 -54.00 20 11.20 16.10 ++++++++*+++++++++++ Angle PSI LEU 393 -49.00 -29.00 18 9.67 16.65 *++ +++++ ++++++++++ Angle PSI PRO 397 132.20 154.90 20 26.89 29.35 +++++*++++++++++++++ Angle PSI PRO 398 -46.00 -28.00 20 13.82 16.18 ++++++++++++++*+++++ Angle PHI GLU 399 -76.00 -56.00 7 4.86 8.02 ++ + * +++ Angle PHI ILE 400 -73.00 -53.00 10 5.13 8.45 + * + + + ++ +++ Angle PSI GLN 401 -51.00 -31.00 6 2.60 6.90 +* + + + + Angle PHI ALA 402 -72.00 -52.00 12 4.96 9.79 +++* + ++++ ++ + Angle PHI ARG 403 -73.00 -53.00 15 6.64 13.17 * + +++++++++++ ++ Angle PSI GLY 406 -40.00 -6.00 13 5.27 7.71 ++++ + + ++*+++ + Angle PHI GLY 410 58.00 92.00 19 7.69 14.64 +++* +++++++++++++++ Angle PHI GLU 414 -74.00 -54.00 16 6.15 8.66 ++ + ++++++++*++ ++ Angle PSI ALA 417 -50.00 -30.00 18 13.71 20.87 + ++++ +++++++*+++++ Angle PSI LEU 418 -48.00 -28.00 10 3.92 10.44 + + * + + +++++ Angle PHI VAL 419 -74.00 -54.00 15 6.35 9.74 +++* + + +++ ++++++ Angle PHI ASP 420 -69.00 -49.00 20 17.50 20.01 ++++++++++++++++*+++ 388 violated distance constraints. 110 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.33 +/- 0.09 A (0.24..0.56 A; 20 structures) Average heavy atom RMSD to mean : 0.76 +/- 0.06 A (0.62..0.96 A; 20 structures)