#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1trp h ASP 3 N 6.66 0.03 -3.45 0.00 3.32 -1.62 -3.44 116.42 117.91 1trp h ASP 3 Ca -0.38 -0.03 -0.29 0.00 0.02 0.00 0.00 57.03 56.35 1trp h ASP 3 Cb 1.16 -0.01 -0.34 0.00 0.22 0.00 0.00 39.33 40.36 1trp h ASP 3 CO 0.72 1.03 -0.69 -0.31 -1.72 0.00 0.00 179.24 178.27 1trp s TYR 4 N -2.70 -0.04 -0.24 4.55 2.02 -0.38 -4.97 117.35 115.60 1trp s TYR 4 Ca 0.00 0.27 0.02 0.00 -0.37 0.00 0.00 57.07 57.00 1trp s TYR 4 Cb 0.10 -0.22 0.05 0.00 -0.40 0.00 0.00 41.96 41.49 1trp s TYR 4 CO 0.82 -0.13 -0.13 0.99 -1.57 0.00 0.00 175.55 175.53 1trp s THR 5 N 1.28 2.13 -0.76 -0.71 2.01 0.53 -0.36 115.64 119.76 1trp s THR 5 Ca -0.07 -1.46 -0.09 0.00 0.31 0.00 0.00 61.69 60.38 1trp s THR 5 Cb -0.12 -2.17 0.20 0.00 0.01 0.00 0.00 72.50 70.42 1trp s THR 5 CO -0.04 0.11 0.65 0.00 -0.69 0.00 0.00 174.62 174.64 1trp n GLY 7 N 3.62 0.50 0.09 0.00 0.00 -1.26 -0.25 105.19 107.89 1trp n GLY 7 Ca 0.12 0.64 0.02 0.00 0.00 0.00 0.00 46.02 46.80 1trp n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1trp n SER 8 N 7.93 0.77 -4.75 1.61 7.64 -1.26 -4.93 113.62 120.63 1trp n SER 8 Ca 0.00 0.33 -0.40 0.00 1.01 0.00 0.00 58.87 59.81 1trp n SER 8 Cb 0.00 0.35 -0.05 0.00 -1.01 0.00 0.00 64.21 63.50 1trp n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1trp s ASN 9 N -5.62 7.29 -0.33 6.43 0.01 0.65 -5.04 114.94 118.33 1trp s ASN 9 Ca -0.03 1.54 -0.10 0.00 -0.71 0.00 0.00 52.86 53.56 1trp s ASN 9 Cb 0.09 -2.49 0.01 0.00 0.41 0.00 0.00 41.25 39.27 1trp s ASN 9 CO 0.81 0.05 0.16 0.00 -1.51 0.00 0.00 177.10 176.61 1trp s TYR 11 N 1.57 2.65 0.30 0.00 2.02 0.52 -5.02 117.35 119.40 1trp s TYR 11 Ca 0.03 -0.19 0.07 0.00 -0.37 0.00 0.00 57.07 56.61 1trp s TYR 11 Cb -0.18 -1.56 -0.03 0.00 -0.40 0.00 0.00 41.96 39.79 1trp s TYR 11 CO 0.06 0.22 0.24 -1.54 -1.57 0.00 0.00 175.55 172.96 1trp s SER 12 N -1.08 5.31 0.26 2.29 1.04 -1.26 -1.24 113.70 119.02 1trp s SER 12 Ca 0.13 -0.43 -0.01 0.00 0.48 0.00 0.00 55.95 56.12 1trp s SER 12 Cb -0.11 -1.11 0.55 0.00 0.10 0.00 0.00 66.02 65.46 1trp s SER 12 CO 0.03 -0.22 1.72 0.28 0.98 0.00 0.00 173.24 176.03 1trp h SER 13 N 1.38 0.30 -0.37 7.02 0.02 -1.97 0.10 113.55 120.03 1trp h SER 13 Ca -0.46 0.12 0.00 0.00 -0.84 0.00 0.00 61.79 60.62 1trp h SER 13 Cb 1.25 0.10 -0.02 0.00 0.14 0.00 0.00 62.40 63.87 1trp h SER 13 CO 0.60 0.07 0.24 -1.28 -1.14 0.00 0.00 176.83 175.32 1trp h SER 14 N 0.44 0.44 0.22 3.07 0.87 -1.99 -0.26 113.55 116.34 1trp h SER 14 Ca 0.47 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 61.00 1trp h SER 14 Cb 0.77 -0.11 0.00 0.00 -0.44 0.00 0.00 62.40 62.62 1trp h SER 14 CO -0.45 0.32 -0.11 0.44 -0.53 0.00 0.00 176.83 176.51 1trp h ASP 15 N 0.51 -0.25 -0.47 6.23 3.32 -1.20 -2.34 116.42 122.22 1trp h ASP 15 Ca 0.14 -0.23 0.07 0.00 0.02 0.00 0.00 57.03 57.03 1trp h ASP 15 Cb -0.05 0.07 -0.06 0.00 0.22 0.00 0.00 39.33 39.51 1trp h ASP 15 CO -0.03 0.12 0.12 0.58 -1.72 0.00 0.00 179.24 178.31 1trp h VAL 16 N -0.66 0.79 -0.99 -1.35 2.07 -1.03 -2.21 116.25 112.86 1trp h VAL 16 Ca -0.03 -0.09 0.02 0.00 0.82 0.00 0.00 66.70 67.41 1trp h VAL 16 Cb 0.47 0.49 -0.05 0.00 -1.52 0.00 0.00 31.29 30.68 1trp h VAL 16 CO 0.05 0.05 0.66 -1.28 0.02 0.00 0.00 177.57 177.07 1trp h SER 17 N 0.27 1.12 -0.22 0.57 0.87 -1.07 -1.52 113.55 113.58 1trp h SER 17 Ca 0.23 -0.02 -0.07 0.00 -1.23 0.00 0.00 61.79 60.69 1trp h SER 17 Cb 0.27 -0.27 -0.00 0.00 -0.44 0.00 0.00 62.40 61.95 1trp h SER 17 CO -0.27 0.80 -0.14 0.74 -0.53 0.00 0.00 176.83 177.43 1trp h THR 18 N 1.32 1.31 -0.17 2.23 2.02 -0.84 -1.80 112.91 116.99 1trp h THR 18 Ca 0.37 -1.25 -0.01 0.00 0.77 0.00 0.00 66.41 66.29 1trp h THR 18 Cb -0.12 1.66 -0.01 0.00 -1.74 0.00 0.00 68.15 67.94 1trp h THR 18 CO -0.09 0.38 0.06 0.00 0.37 0.00 0.00 175.52 176.25 1trp h ALA 19 N 0.69 0.22 -0.93 6.16 0.00 -1.34 -2.60 119.26 121.46 1trp h ALA 19 Ca 0.04 -0.11 0.08 0.00 0.00 0.00 0.00 54.91 54.92 1trp h ALA 19 Cb 0.66 -0.07 -0.07 0.00 0.00 0.00 0.00 17.79 18.31 1trp h ALA 19 CO 0.04 -0.18 0.58 0.37 0.00 0.00 0.00 179.25 180.06 1trp h GLN 20 N 0.11 0.99 -0.13 0.00 4.15 -1.29 -0.33 115.11 118.61 1trp h GLN 20 Ca 0.06 -0.06 -0.11 0.00 0.77 0.00 0.00 58.65 59.30 1trp h GLN 20 Cb 0.19 -0.22 -0.01 0.00 0.21 0.00 0.00 27.48 27.65 1trp h GLN 20 CO -0.00 0.65 -0.41 0.00 -1.93 0.00 0.00 178.83 177.14 1trp h ALA 21 N 1.46 1.06 -0.26 3.38 0.00 -1.20 -1.59 119.26 122.11 1trp h ALA 21 Ca 0.42 -0.42 -0.11 0.00 0.00 0.00 0.00 54.91 54.81 1trp h ALA 21 Cb 0.27 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1trp h ALA 21 CO -0.20 0.60 -0.26 0.00 0.00 0.00 0.00 179.25 179.39 1trp h ALA 22 N 1.33 0.39 -0.21 0.00 0.00 -0.83 -2.59 119.26 117.35 1trp h ALA 22 Ca 0.02 -0.39 -0.06 0.00 0.00 0.00 0.00 54.91 54.48 1trp h ALA 22 Cb 0.84 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1trp h ALA 22 CO 0.07 0.37 -0.12 0.78 0.00 0.00 0.00 179.25 180.35 1trp h GLY 23 N 0.36 0.48 2.00 0.00 0.00 -0.99 -2.27 103.07 102.66 1trp h GLY 23 Ca 0.04 -0.45 -0.05 0.00 0.00 0.00 0.00 47.33 46.88 1trp h GLY 23 CO 0.06 0.40 -0.24 -1.82 0.00 0.00 0.00 176.54 174.94 1trp h TYR 24 N 0.14 0.00 -0.22 5.60 3.20 -1.35 -1.20 116.97 123.13 1trp h TYR 24 Ca 0.04 0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.84 1trp h TYR 24 Cb 0.62 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 38.88 1trp h TYR 24 CO 0.07 0.24 -0.14 -0.22 -1.64 0.00 0.00 178.16 176.47 1trp h LYS 25 N 0.00 0.49 0.40 1.82 1.63 -1.25 -0.88 116.57 118.77 1trp h LYS 25 Ca -0.00 -0.23 -0.02 0.00 -0.85 0.00 0.00 60.65 59.55 1trp h LYS 25 Cb 0.51 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.14 1trp h LYS 25 CO 0.03 0.78 -0.19 -0.07 -3.45 0.00 0.00 179.45 176.55 1trp h LEU 26 N 0.19 -0.45 -1.32 5.20 3.38 -1.14 -2.56 115.31 118.59 1trp h LEU 26 Ca 0.05 -0.10 0.31 0.00 0.09 0.00 0.00 57.88 58.22 1trp h LEU 26 Cb 0.65 0.12 -0.11 0.00 0.09 0.00 0.00 40.66 41.41 1trp h LEU 26 CO 0.04 -0.15 0.70 -0.74 0.09 0.00 0.00 178.44 178.37 1trp h HIS 27 N -0.76 0.67 -0.17 1.13 2.76 -1.25 0.22 115.15 117.74 1trp h HIS 27 Ca -0.05 0.02 -0.21 0.00 -2.20 0.00 0.00 60.37 57.93 1trp h HIS 27 Cb 0.52 -0.19 0.00 0.00 1.55 0.00 0.00 27.41 29.30 1trp h HIS 27 CO 0.00 -0.02 -0.71 1.49 -1.30 0.00 0.00 177.93 177.40 1trp h GLU 28 N 0.33 0.74 0.00 5.26 4.81 -0.90 -3.18 114.58 121.64 1trp h GLU 28 Ca 0.66 -0.56 0.00 0.00 -0.13 0.00 0.00 59.36 59.33 1trp h GLU 28 Cb 1.74 0.10 0.00 0.00 0.63 0.00 0.00 28.75 31.22 1trp h GLU 28 CO -0.36 1.18 -0.03 -0.44 -0.73 0.00 0.00 179.01 178.63 1trp h ASP 29 N 0.52 0.00 -0.59 1.04 3.32 -0.47 -3.47 116.42 116.77 1trp h ASP 29 Ca -0.03 -0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.02 1trp h ASP 29 Cb 1.32 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.87 1trp h ASP 29 CO 0.14 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.27 1trp n GLY 30 N 1.14 0.82 3.42 2.75 0.00 0.51 -5.07 105.19 108.76 1trp n GLY 30 Ca 0.04 -0.68 -0.28 0.00 0.00 0.00 0.00 46.02 45.11 1trp n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1trp s GLU 31 N -4.22 1.50 0.54 1.61 2.02 -0.95 -5.03 118.70 114.17 1trp s GLU 31 Ca 0.00 -1.41 0.03 0.00 0.02 0.00 0.00 54.97 53.61 1trp s GLU 31 Cb 0.00 -1.90 0.03 0.00 0.10 0.00 0.00 34.13 32.36 1trp s GLU 31 CO 0.00 0.43 0.24 0.95 0.02 0.00 0.00 175.26 176.90 1trp s THR 32 N -1.36 1.35 -0.29 3.63 -4.23 -1.26 -4.19 115.64 109.29 1trp s THR 32 Ca 0.18 -1.70 -0.11 0.00 -1.18 0.00 0.00 61.69 58.87 1trp s THR 32 Cb -0.09 -2.05 0.12 0.00 1.34 0.00 0.00 72.50 71.81 1trp s THR 32 CO 0.08 0.00 0.64 0.54 -0.54 0.00 0.00 174.62 175.35 1trp s VAL 33 N -2.84 -0.79 0.00 2.29 0.11 -0.04 -4.91 120.40 114.22 1trp s VAL 33 Ca 0.20 0.01 0.00 0.00 -2.93 0.00 0.00 61.98 59.26 1trp s VAL 33 Cb -0.01 -0.98 0.00 0.00 -1.53 0.00 0.00 36.38 33.86 1trp s VAL 33 CO 0.12 0.00 0.00 0.61 -3.33 0.00 0.00 175.10 172.51 1trp n GLY 34 N 5.23 0.49 0.08 6.54 0.00 -1.26 -1.53 105.19 114.73 1trp n GLY 34 Ca -0.13 -2.14 0.13 0.00 0.00 0.00 0.00 46.02 43.88 1trp n GLY 34 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1trp n SER 35 N 0.00 0.69 -0.96 1.61 3.41 -1.26 -3.16 113.62 113.94 1trp n SER 35 Ca 0.00 0.49 0.09 0.00 -0.26 0.00 0.00 58.87 59.19 1trp n SER 35 Cb 0.00 -0.61 0.20 0.00 -0.26 0.00 0.00 64.21 63.53 1trp n SER 35 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1trp n ASN 36 N -2.13 3.21 -3.50 4.04 3.02 -1.26 -5.01 115.26 113.63 1trp n ASN 36 Ca 0.05 -1.92 -0.19 0.00 -0.03 0.00 0.00 54.58 52.49 1trp n ASN 36 Cb 0.42 -0.26 0.02 0.00 -0.61 0.00 0.00 39.78 39.35 1trp n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1trp n SER 37 N 1.15 -6.02 -4.80 6.41 7.64 -1.19 -4.83 113.62 111.97 1trp n SER 37 Ca 0.17 -0.70 -0.38 0.00 1.01 0.00 0.00 58.87 58.96 1trp n SER 37 Cb 0.52 -3.57 -0.06 0.00 -1.01 0.00 0.00 64.21 60.09 1trp n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1trp s TYR 38 N -3.18 3.81 0.33 1.43 2.02 -0.59 -3.48 117.35 117.69 1trp s TYR 38 Ca 0.19 1.35 -0.08 0.00 -0.37 0.00 0.00 57.07 58.16 1trp s TYR 38 Cb -0.07 -2.56 -0.06 0.00 -0.40 0.00 0.00 41.96 38.87 1trp s TYR 38 CO 0.83 0.55 0.66 -1.25 -1.57 0.00 0.00 175.55 174.76 1trp s PRO 39 N -1.23 3.74 0.02 -1.71 0.04 -1.26 -0.86 135.00 133.74 1trp s PRO 39 Ca 0.32 0.28 0.00 0.00 0.04 0.00 0.00 61.00 61.64 1trp s PRO 39 Cb -0.20 -2.53 -0.00 0.00 0.04 0.00 0.00 34.50 31.82 1trp s PRO 39 CO 0.21 0.12 0.01 -2.39 0.04 0.00 0.00 177.00 174.98 1trp n HIS 40 N -0.95 0.01 -3.11 0.56 1.44 -1.16 -4.93 115.22 107.08 1trp n HIS 40 Ca 0.01 -0.13 -0.37 0.00 -2.01 0.00 0.00 57.72 55.22 1trp n HIS 40 Cb 0.54 -0.00 -0.06 0.00 0.12 0.00 0.00 29.99 30.58 1trp n HIS 40 CO 0.00 0.00 0.00 0.15 -2.81 0.00 0.00 176.34 173.68 1trp s LYS 41 N -2.08 4.29 -0.27 -1.40 3.01 -1.26 -0.72 119.74 121.30 1trp s LYS 41 Ca 0.01 0.89 -0.10 0.00 -1.01 0.00 0.00 55.97 55.75 1trp s LYS 41 Cb 0.00 -2.99 -0.05 0.00 -1.01 0.00 0.00 37.83 33.79 1trp s LYS 41 CO 0.01 0.46 0.17 -0.47 0.51 0.00 0.00 175.35 176.02 1trp s TYR 42 N -1.41 3.21 0.04 3.18 5.04 -1.02 -4.72 117.35 121.66 1trp s TYR 42 Ca 0.40 0.05 -0.16 0.00 -2.44 0.00 0.00 57.07 54.92 1trp s TYR 42 Cb -0.18 -2.35 -0.31 0.00 0.35 0.00 0.00 41.96 39.48 1trp s TYR 42 CO 0.22 -0.17 1.07 -0.91 -1.34 0.00 0.00 175.55 174.42 1trp h ASN 43 N 8.28 0.86 -0.84 4.32 4.21 -1.96 -3.38 115.58 127.07 1trp h ASN 43 Ca -0.36 -0.85 0.00 0.00 1.21 0.00 0.00 56.30 56.31 1trp h ASN 43 Cb 1.19 -0.27 0.00 0.00 -1.12 0.00 0.00 38.32 38.11 1trp h ASN 43 CO 0.56 1.62 0.00 -3.20 -1.29 0.00 0.00 177.43 175.12 1trp n ASN 44 N -3.80 -1.06 0.18 5.81 4.05 -1.26 -4.98 115.26 114.19 1trp n ASN 44 Ca -0.14 0.00 0.03 0.00 0.45 0.00 0.00 54.58 54.91 1trp n ASN 44 Cb 1.00 -0.26 0.34 0.00 1.23 0.00 0.00 39.78 42.09 1trp n ASN 44 CO 0.00 0.00 0.00 -0.50 -3.05 0.00 0.00 177.26 173.71 1trp h TRP 45 N 0.00 0.00 0.00 1.20 6.55 -2.00 -2.08 115.95 119.62 1trp h TRP 45 Ca 0.00 0.00 -0.03 0.00 0.95 0.00 0.00 58.89 59.81 1trp h TRP 45 Cb 0.53 0.00 -0.00 0.00 -0.86 0.00 0.00 29.16 28.83 1trp h TRP 45 CO 0.00 0.40 -0.16 0.93 -1.05 0.00 0.00 178.44 178.56 1trp h GLU 46 N 0.00 0.00 -3.83 0.49 3.07 -1.93 -3.47 114.58 108.91 1trp h GLU 46 Ca -0.00 0.00 -0.14 0.00 -0.50 0.00 0.00 59.36 58.72 1trp h GLU 46 Cb 0.75 0.00 0.08 0.00 -0.84 0.00 0.00 28.75 28.74 1trp h GLU 46 CO 0.05 0.16 -0.37 0.41 -1.40 0.00 0.00 179.01 177.87 1trp n GLY 47 N -0.86 0.03 3.80 -3.84 0.00 -0.78 -5.03 105.19 98.52 1trp n GLY 47 Ca -0.02 -0.10 -0.36 0.00 0.00 0.00 0.00 46.02 45.53 1trp n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1trp s PHE 48 N -3.17 3.65 -1.10 1.61 0.08 -1.26 -4.99 117.98 112.80 1trp s PHE 48 Ca 0.07 1.61 -0.12 0.00 0.12 0.00 0.00 56.93 58.61 1trp s PHE 48 Cb -0.01 -2.80 0.22 0.00 -0.57 0.00 0.00 43.02 39.87 1trp s PHE 48 CO 0.34 0.24 1.19 0.34 -0.10 0.00 0.00 175.22 177.23 1trp s ASP 49 N -1.67 7.13 0.47 1.36 2.15 -1.26 -5.01 116.67 119.83 1trp s ASP 49 Ca 0.48 -3.18 -0.23 0.00 0.43 0.00 0.00 52.55 50.05 1trp s ASP 49 Cb -0.17 -2.29 -0.07 0.00 -0.30 0.00 0.00 42.92 40.09 1trp s ASP 49 CO 0.22 -0.54 1.24 -0.36 -0.17 0.00 0.00 175.17 175.57 1trp s PHE 50 N 0.19 2.71 -2.03 -5.34 0.08 -1.26 -4.89 117.98 107.44 1trp s PHE 50 Ca 0.34 1.47 0.12 0.00 0.12 0.00 0.00 56.93 58.98 1trp s PHE 50 Cb -0.07 -3.55 0.62 0.00 -0.57 0.00 0.00 43.02 39.45 1trp s PHE 50 CO -0.05 -1.99 1.41 0.45 -0.10 0.00 0.00 175.22 174.94 1trp n SER 51 N -0.51 0.39 -4.45 1.36 2.88 -1.26 -4.83 113.62 107.20 1trp n SER 51 Ca 0.07 -1.70 -0.22 0.00 -1.33 0.00 0.00 58.87 55.69 1trp n SER 51 Cb 0.46 -0.04 -0.10 0.00 -0.75 0.00 0.00 64.21 63.78 1trp n SER 51 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1trp s VAL 52 N -1.93 1.63 0.21 2.46 0.11 -1.26 -5.12 120.40 116.50 1trp s VAL 52 Ca 0.19 -2.10 -0.13 0.00 -2.93 0.00 0.00 61.98 57.00 1trp s VAL 52 Cb 0.09 -2.56 -0.08 0.00 -1.53 0.00 0.00 36.38 32.31 1trp s VAL 52 CO 0.14 -0.23 0.60 -0.55 -3.33 0.00 0.00 175.10 171.74 1trp s SER 53 N -3.48 6.77 0.99 3.54 0.15 -1.26 -5.06 113.70 115.35 1trp s SER 53 Ca 0.31 1.09 -0.12 0.00 0.70 0.00 0.00 55.95 57.93 1trp s SER 53 Cb 0.05 -2.29 0.19 0.00 -1.71 0.00 0.00 66.02 62.25 1trp s SER 53 CO 0.13 -0.02 1.09 -0.55 1.20 0.00 0.00 173.24 175.09 1trp s SER 54 N -2.03 2.64 0.80 5.45 0.15 -1.26 -4.71 113.70 114.74 1trp s SER 54 Ca 0.45 1.27 -0.11 0.00 0.70 0.00 0.00 55.95 58.25 1trp s SER 54 Cb -0.13 -1.94 0.09 0.00 -1.71 0.00 0.00 66.02 62.33 1trp s SER 54 CO 0.20 -3.14 1.16 -2.16 1.20 0.00 0.00 173.24 170.50 1trp s PRO 55 N -4.92 1.82 0.22 5.44 0.04 -1.26 -4.85 135.00 131.48 1trp s PRO 55 Ca 0.65 -0.07 0.10 0.00 0.04 0.00 0.00 61.00 61.72 1trp s PRO 55 Cb -0.19 -1.99 -0.04 0.00 0.04 0.00 0.00 34.50 32.31 1trp s PRO 55 CO 0.58 -1.63 -0.12 0.71 0.04 0.00 0.00 177.00 176.58 1trp s TYR 56 N -3.54 2.53 -0.00 0.56 2.02 -1.26 -3.87 117.35 113.79 1trp s TYR 56 Ca 0.63 -0.26 0.01 0.00 -0.37 0.00 0.00 57.07 57.08 1trp s TYR 56 Cb -0.10 -1.19 -0.00 0.00 -0.40 0.00 0.00 41.96 40.27 1trp s TYR 56 CO 0.48 0.57 -0.03 0.71 -1.57 0.00 0.00 175.55 175.71 1trp s TYR 57 N -1.96 0.26 0.26 2.71 1.51 -0.43 -2.45 117.35 117.26 1trp s TYR 57 Ca 0.26 -0.05 0.09 0.00 -1.01 0.00 0.00 57.07 56.36 1trp s TYR 57 Cb -0.07 -0.17 -0.04 0.00 -0.11 0.00 0.00 41.96 41.56 1trp s TYR 57 CO 0.15 -0.00 0.01 -1.83 -1.11 0.00 0.00 175.55 172.77 1trp s GLU 58 N -0.07 2.35 -0.24 -0.62 -1.05 0.10 -2.08 118.70 117.08 1trp s GLU 58 Ca 0.01 -1.37 -0.16 0.00 -0.15 0.00 0.00 54.97 53.30 1trp s GLU 58 Cb -0.01 -2.20 0.07 0.00 -0.44 0.00 0.00 34.13 31.54 1trp s GLU 58 CO -0.00 0.37 0.61 -0.47 0.95 0.00 0.00 175.26 176.72 1trp s TYR 59 N -2.26 -0.85 0.45 4.83 5.04 -0.93 -3.00 117.35 120.62 1trp s TYR 59 Ca 0.31 1.81 -0.25 0.00 -2.44 0.00 0.00 57.07 56.51 1trp s TYR 59 Cb -0.07 0.44 -0.08 0.00 0.35 0.00 0.00 41.96 42.61 1trp s TYR 59 CO 0.20 -0.43 1.34 -1.25 -1.34 0.00 0.00 175.55 174.07 1trp s PRO 60 N 1.21 3.69 -0.10 4.97 0.04 -1.26 -0.56 135.00 142.99 1trp s PRO 60 Ca -0.07 2.22 0.04 0.00 0.04 0.00 0.00 61.00 63.23 1trp s PRO 60 Cb -0.06 -2.59 -0.00 0.00 0.04 0.00 0.00 34.50 31.89 1trp s PRO 60 CO -0.12 -0.74 -0.24 -1.50 0.04 0.00 0.00 177.00 174.44 1trp s ILE 61 N -1.28 2.12 -0.08 0.56 2.07 -0.30 -4.55 121.20 119.74 1trp s ILE 61 Ca 0.62 -1.01 -0.03 0.00 -1.41 0.00 0.00 60.65 58.83 1trp s ILE 61 Cb -0.39 -1.80 -0.04 0.00 0.13 0.00 0.00 42.46 40.36 1trp s ILE 61 CO 0.50 0.56 0.05 -0.76 -1.91 0.00 0.00 174.94 173.37 1trp s LEU 62 N 0.28 3.82 0.46 8.50 1.43 -1.26 -4.40 118.68 127.50 1trp s LEU 62 Ca -0.17 0.21 0.16 0.00 -1.03 0.00 0.00 54.13 53.31 1trp s LEU 62 Cb -0.17 -1.96 1.08 0.00 0.03 0.00 0.00 46.19 45.16 1trp s LEU 62 CO 0.08 0.36 2.01 0.77 0.23 0.00 0.00 176.35 179.81 1trp h SER 63 N 4.90 0.00 0.04 2.29 4.64 -1.96 -1.82 113.55 121.64 1trp h SER 63 Ca -0.51 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 60.80 1trp h SER 63 Cb 1.20 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.29 1trp h SER 63 CO 0.57 0.16 -0.02 0.77 -0.87 0.00 0.00 176.83 177.44 1trp h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.99 -3.46 113.55 117.71 1trp h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1trp h SER 64 Cb 0.30 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.39 1trp h SER 64 CO 0.02 0.02 0.00 0.61 -0.87 0.00 0.00 176.83 176.61 1trp n GLY 65 N -1.33 3.21 3.81 -0.77 0.00 -0.68 -5.05 105.19 104.39 1trp n GLY 65 Ca -0.03 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.69 1trp n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1trp s ASP 66 N 0.09 4.90 0.17 1.61 1.01 -1.26 -4.94 116.67 118.25 1trp s ASP 66 Ca 0.00 1.44 -0.18 0.00 0.71 0.00 0.00 52.55 54.51 1trp s ASP 66 Cb 0.00 -2.23 -0.08 0.00 1.01 0.00 0.00 42.92 41.62 1trp s ASP 66 CO 0.00 -1.73 0.65 -0.69 0.21 0.00 0.00 175.17 173.61 1trp s VAL 67 N -3.11 4.67 0.22 -1.27 1.01 -1.26 -4.18 120.40 116.47 1trp s VAL 67 Ca 0.59 1.17 -0.30 0.00 0.00 0.00 0.00 61.98 63.44 1trp s VAL 67 Cb -0.14 -3.85 -0.09 0.00 0.00 0.00 0.00 36.38 32.30 1trp s VAL 67 CO 0.54 0.31 1.38 -0.47 0.00 0.00 0.00 175.10 176.86 1trp s TYR 68 N -1.40 3.15 0.00 5.22 5.04 -1.26 -4.89 117.35 123.21 1trp s TYR 68 Ca 0.38 1.11 0.00 0.00 -2.44 0.00 0.00 57.07 56.12 1trp s TYR 68 Cb -0.17 -3.71 0.00 0.00 0.35 0.00 0.00 41.96 38.43 1trp s TYR 68 CO 0.20 -2.29 0.68 -1.13 -1.34 0.00 0.00 175.55 171.67 1trp n SER 69 N 2.58 0.00 0.00 4.32 3.41 -1.26 -5.06 113.62 117.61 1trp n SER 69 Ca 0.07 -1.45 0.00 0.00 -0.26 0.00 0.00 58.87 57.22 1trp n SER 69 Cb 0.41 -0.09 0.00 0.00 -0.26 0.00 0.00 64.21 64.27 1trp n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1trp n GLY 70 N 0.00 3.46 2.92 5.00 0.00 -1.26 -4.70 105.19 110.61 1trp n GLY 70 Ca 0.00 -1.74 0.00 0.00 0.00 0.00 0.00 46.02 44.28 1trp n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1trp n GLY 71 N -1.80 -2.33 3.57 -0.02 0.00 -1.26 -4.86 105.19 98.50 1trp n GLY 71 Ca 0.00 -1.58 -0.54 0.00 0.00 0.00 0.00 46.02 43.90 1trp n GLY 71 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1trp n SER 72 N -0.00 1.31 0.01 1.61 2.88 -1.26 -4.84 113.62 113.31 1trp n SER 72 Ca 0.00 1.13 0.13 0.00 -1.33 0.00 0.00 58.87 58.80 1trp n SER 72 Cb 0.00 -1.13 0.41 0.00 -0.75 0.00 0.00 64.21 62.74 1trp n SER 72 CO 0.00 0.00 0.00 -0.81 -1.23 0.00 0.00 175.04 173.00 1trp n PRO 73 N 2.35 0.03 0.00 -1.46 -0.04 -1.26 -5.03 135.00 129.59 1trp n PRO 73 Ca 0.19 0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.66 1trp n PRO 73 Cb 0.17 -1.52 0.00 0.00 -0.04 0.00 0.00 33.50 32.10 1trp n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1trp n GLY 74 N 1.48 -1.19 0.00 0.55 0.00 -1.26 -4.49 105.19 100.29 1trp n GLY 74 Ca 0.06 -1.25 0.05 0.00 0.00 0.00 0.00 46.02 44.88 1trp n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1trp n ALA 75 N 1.94 2.99 -2.82 4.61 0.00 -1.26 -5.02 120.51 120.95 1trp n ALA 75 Ca 0.00 -0.27 -0.36 0.00 0.00 0.00 0.00 53.44 52.81 1trp n ALA 75 Cb 0.00 -0.36 -0.07 0.00 0.00 0.00 0.00 19.45 19.02 1trp n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1trp s ASP 76 N -2.37 6.18 0.14 0.00 1.01 -1.26 -1.38 116.67 118.99 1trp s ASP 76 Ca 0.01 0.36 0.05 0.00 0.71 0.00 0.00 52.55 53.69 1trp s ASP 76 Cb 0.07 -2.01 -0.04 0.00 1.01 0.00 0.00 42.92 41.96 1trp s ASP 76 CO 0.42 0.34 -0.12 -0.13 0.21 0.00 0.00 175.17 175.89 1trp s ARG 77 N -0.63 1.06 -0.13 8.23 1.81 0.20 -1.15 118.95 128.34 1trp s ARG 77 Ca 0.13 -1.36 -0.01 0.00 -1.72 0.00 0.00 55.73 52.77 1trp s ARG 77 Cb -0.12 -0.79 -0.02 0.00 -0.45 0.00 0.00 34.95 33.57 1trp s ARG 77 CO 0.02 0.13 -0.10 0.54 -0.68 0.00 0.00 175.30 175.22 1trp s VAL 78 N -2.72 3.36 -0.22 3.52 0.11 0.28 -1.12 120.40 123.61 1trp s VAL 78 Ca 0.13 -0.55 -0.05 0.00 -2.93 0.00 0.00 61.98 58.58 1trp s VAL 78 Cb -0.01 -2.43 -0.02 0.00 -1.53 0.00 0.00 36.38 32.39 1trp s VAL 78 CO 0.02 0.52 0.00 -0.69 -3.33 0.00 0.00 175.10 171.63 1trp s VAL 79 N 0.26 3.85 0.30 2.04 1.01 0.19 -2.20 120.40 125.84 1trp s VAL 79 Ca -0.07 -0.34 0.03 0.00 0.00 0.00 0.00 61.98 61.60 1trp s VAL 79 Cb -0.15 -2.76 -0.06 0.00 0.00 0.00 0.00 36.38 33.41 1trp s VAL 79 CO 0.04 0.41 0.06 0.72 0.00 0.00 0.00 175.10 176.33 1trp s PHE 80 N 1.30 1.80 0.32 5.22 -0.71 -0.89 0.95 117.98 125.97 1trp s PHE 80 Ca 0.04 -1.02 0.00 0.00 -1.04 0.00 0.00 56.93 54.91 1trp s PHE 80 Cb -0.15 -1.13 -0.00 0.00 -1.21 0.00 0.00 43.02 40.53 1trp s PHE 80 CO 0.01 -0.10 0.01 0.27 -1.34 0.00 0.00 175.22 174.06 1trp n ASN 81 N -0.59 2.76 0.24 1.98 6.94 -0.38 -1.31 115.26 124.89 1trp n ASN 81 Ca -0.02 -2.41 0.18 0.00 -0.02 0.00 0.00 54.58 52.31 1trp n ASN 81 Cb 0.66 0.26 0.88 0.00 -2.36 0.00 0.00 39.78 39.22 1trp n ASN 81 CO 0.00 0.00 0.00 -0.08 -1.03 0.00 0.00 177.26 176.15 1trp h GLU 82 N 0.00 0.00 -0.05 -3.83 4.57 -1.84 0.21 114.58 113.63 1trp h GLU 82 Ca -0.26 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.92 1trp h GLU 82 Cb 0.81 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.40 1trp h GLU 82 CO 0.43 0.00 0.00 0.09 -1.18 0.00 0.00 179.01 178.35 1trp n ASN 83 N -3.53 2.03 -1.67 1.04 5.03 -1.26 -4.93 115.26 111.98 1trp n ASN 83 Ca 0.01 -1.68 -0.08 0.00 0.87 0.00 0.00 54.58 53.69 1trp n ASN 83 Cb 0.31 -0.02 0.03 0.00 -1.02 0.00 0.00 39.78 39.08 1trp n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1trp n ASN 84 N 0.59 -3.30 -4.74 6.41 4.05 0.72 -5.04 115.26 113.95 1trp n ASN 84 Ca 0.17 -0.20 -0.29 0.00 0.45 0.00 0.00 54.58 54.71 1trp n ASN 84 Cb 0.44 -2.15 -0.07 0.00 1.23 0.00 0.00 39.78 39.23 1trp n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 1trp s GLN 85 N -5.29 2.74 -0.37 1.20 -0.21 -1.25 -4.86 119.66 111.62 1trp s GLN 85 Ca 0.17 -0.81 -0.25 0.00 0.02 0.00 0.00 55.36 54.50 1trp s GLN 85 Cb -0.08 -2.62 0.01 0.00 1.00 0.00 0.00 33.01 31.33 1trp s GLN 85 CO 0.26 0.53 0.86 -1.17 -2.12 0.00 0.00 175.29 173.66 1trp s LEU 86 N -2.55 4.06 -0.07 2.90 0.20 -1.26 -1.25 118.68 120.71 1trp s LEU 86 Ca 0.28 0.46 -0.24 0.00 0.69 0.00 0.00 54.13 55.32 1trp s LEU 86 Cb -0.11 -3.15 -0.29 0.00 -0.43 0.00 0.00 46.19 42.21 1trp s LEU 86 CO 0.21 -0.81 0.89 0.00 -0.29 0.00 0.00 176.35 176.36 1trp h ALA 87 N 8.50 -0.04 0.00 5.97 0.00 0.26 -3.45 119.26 130.49 1trp h ALA 87 Ca -0.24 -0.61 0.00 0.00 0.00 0.00 0.00 54.91 54.06 1trp h ALA 87 Cb 1.09 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.93 1trp h ALA 87 CO 0.95 0.25 0.00 0.41 0.00 0.00 0.00 179.25 180.86 1trp n GLY 88 N 1.54 -1.19 2.94 0.00 0.00 -0.92 -4.64 105.19 102.91 1trp n GLY 88 Ca -0.12 -1.01 -0.26 0.00 0.00 0.00 0.00 46.02 44.62 1trp n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1trp s VAL 89 N -3.00 1.09 0.35 1.61 1.01 -1.26 0.55 120.40 120.75 1trp s VAL 89 Ca 0.00 -0.36 0.09 0.00 0.00 0.00 0.00 61.98 61.71 1trp s VAL 89 Cb 0.00 -1.07 -0.07 0.00 0.00 0.00 0.00 36.38 35.24 1trp s VAL 89 CO 0.00 0.37 -0.06 0.27 0.00 0.00 0.00 175.10 175.68 1trp s ILE 90 N 1.44 2.11 0.01 2.22 -4.36 -0.28 -1.13 121.20 121.22 1trp s ILE 90 Ca 0.00 -2.15 -0.16 0.00 -0.26 0.00 0.00 60.65 58.09 1trp s ILE 90 Cb -0.13 -2.72 0.03 0.00 1.25 0.00 0.00 42.46 40.88 1trp s ILE 90 CO -0.06 -0.16 0.34 0.28 0.24 0.00 0.00 174.94 175.58 1trp s THR 91 N -2.68 0.06 -0.36 8.37 -1.32 -0.11 -0.63 115.64 118.97 1trp s THR 91 Ca 0.33 -0.53 0.23 0.00 -1.21 0.00 0.00 61.69 60.51 1trp s THR 91 Cb 0.04 -0.80 0.17 0.00 -1.51 0.00 0.00 72.50 70.41 1trp s THR 91 CO 0.16 -0.29 1.34 0.45 -2.21 0.00 0.00 174.62 174.08 1trp h HIS 92 N 3.47 0.00 -3.02 9.09 3.86 -1.41 -0.87 115.15 126.27 1trp h HIS 92 Ca -0.30 0.00 -0.55 0.00 -1.16 0.00 0.00 60.37 58.35 1trp h HIS 92 Cb 1.19 0.00 0.08 0.00 1.06 0.00 0.00 27.41 29.74 1trp h HIS 92 CO 0.48 0.00 0.78 2.41 0.86 0.00 0.00 177.93 182.46 1trp n THR 93 N -2.84 0.96 -1.51 2.45 -1.04 -1.26 -0.97 114.28 110.06 1trp n THR 93 Ca 0.02 -0.24 -0.16 0.00 -2.04 0.00 0.00 64.05 61.63 1trp n THR 93 Cb 0.53 -1.77 -0.07 0.00 -1.82 0.00 0.00 70.33 67.20 1trp n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1trp n GLY 94 N 2.22 1.54 3.08 3.41 0.00 -1.26 -4.73 105.19 109.44 1trp n GLY 94 Ca 0.10 -0.25 -0.27 0.00 0.00 0.00 0.00 46.02 45.61 1trp n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1trp s ALA 95 N -2.61 1.51 0.44 4.61 0.00 -0.14 -4.92 121.76 120.64 1trp s ALA 95 Ca 0.00 -0.57 -0.26 0.00 0.00 0.00 0.00 51.96 51.13 1trp s ALA 95 Cb 0.00 -0.63 -0.09 0.00 0.00 0.00 0.00 23.12 22.40 1trp s ALA 95 CO 0.00 0.17 1.45 0.45 0.00 0.00 0.00 175.76 177.83 1trp n SER 96 N 3.72 3.44 0.00 0.00 2.88 -1.26 -4.57 113.62 117.82 1trp n SER 96 Ca -0.22 1.14 0.00 0.00 -1.33 0.00 0.00 58.87 58.46 1trp n SER 96 Cb 0.52 -1.61 0.00 0.00 -0.75 0.00 0.00 64.21 62.37 1trp n SER 96 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1trp n GLY 97 N 0.55 2.99 1.40 0.46 0.00 -1.26 -0.20 105.19 109.14 1trp n GLY 97 Ca 0.04 0.08 0.09 0.00 0.00 0.00 0.00 46.02 46.23 1trp n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1trp n ASN 98 N 3.36 4.13 -4.20 1.61 4.13 -1.26 -4.97 115.26 118.06 1trp n ASN 98 Ca 0.00 -2.31 -0.29 0.00 1.68 0.00 0.00 54.58 53.66 1trp n ASN 98 Cb 0.00 -0.52 0.25 0.00 -1.54 0.00 0.00 39.78 37.97 1trp n ASN 98 CO 0.00 0.00 0.00 0.20 0.28 0.00 0.00 177.26 177.74 1trp s ASN 99 N -0.88 0.65 0.03 6.41 0.01 0.72 -4.98 114.94 116.91 1trp s ASN 99 Ca 0.45 1.18 0.05 0.00 -0.71 0.00 0.00 52.86 53.84 1trp s ASN 99 Cb 0.28 -1.81 -0.02 0.00 0.41 0.00 0.00 41.25 40.11 1trp s ASN 99 CO 0.24 -4.35 -0.15 -0.36 -1.51 0.00 0.00 177.10 170.96 1trp s PHE 100 N -2.55 1.33 0.09 2.20 0.08 -1.26 -4.30 117.98 113.56 1trp s PHE 100 Ca 0.68 -0.34 0.06 0.00 0.12 0.00 0.00 56.93 57.45 1trp s PHE 100 Cb -0.20 -0.80 -0.03 0.00 -0.57 0.00 0.00 43.02 41.42 1trp s PHE 100 CO 0.61 0.03 -0.15 0.14 -0.10 0.00 0.00 175.22 175.76 1trp s VAL 101 N -0.75 1.22 0.34 -0.44 -7.23 -0.33 -4.95 120.40 108.26 1trp s VAL 101 Ca 0.03 -1.44 -0.13 0.00 -1.81 0.00 0.00 61.98 58.63 1trp s VAL 101 Cb -0.08 -1.24 -0.08 0.00 0.56 0.00 0.00 36.38 35.54 1trp s VAL 101 CO 0.01 -0.27 0.72 -1.61 -0.31 0.00 0.00 175.10 173.65 1trp s GLU 102 N -2.03 3.90 0.18 4.82 2.02 -1.26 -0.93 118.70 125.40 1trp s GLU 102 Ca 0.02 0.55 -0.30 0.00 0.02 0.00 0.00 54.97 55.26 1trp s GLU 102 Cb -0.08 -2.44 -0.07 0.00 0.10 0.00 0.00 34.13 31.63 1trp s GLU 102 CO 0.03 0.11 1.02 0.00 0.02 0.00 0.00 175.26 176.43