#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ust s GLU 40 N 0.00 0.52 -0.02 -1.58 2.12 -1.26 -5.09 118.70 113.39 1ust s GLU 40 Ca 0.00 0.84 -0.02 0.00 0.36 0.00 0.00 54.97 56.15 1ust s GLU 40 Cb 0.00 0.14 0.01 0.00 0.26 0.00 0.00 34.13 34.53 1ust s GLU 40 CO 0.00 -0.10 0.04 -1.91 -0.54 0.00 0.00 175.26 172.75 1ust n GLU 41 N 3.62 -4.05 -0.32 4.30 2.13 -1.26 -4.97 120.64 120.10 1ust n GLU 41 Ca -0.18 3.06 0.08 0.00 0.66 0.00 0.00 57.16 60.78 1ust n GLU 41 Cb 0.58 -3.95 0.17 0.00 0.27 0.00 0.00 31.44 28.51 1ust n GLU 41 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1ust n ALA 42 N 1.44 2.93 -2.44 4.31 0.00 -1.26 -5.01 120.51 120.47 1ust n ALA 42 Ca -0.07 -2.95 0.00 0.00 0.00 0.00 0.00 53.44 50.42 1ust n ALA 42 Cb 0.11 -0.37 0.00 0.00 0.00 0.00 0.00 19.45 19.20 1ust n ALA 42 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1ust n SER 43 N -1.28 2.81 -3.13 0.00 7.64 -1.26 -4.86 113.62 113.54 1ust n SER 43 Ca 0.17 0.00 -0.23 0.00 1.01 0.00 0.00 58.87 59.83 1ust n SER 43 Cb 0.66 0.00 0.03 0.00 -1.01 0.00 0.00 64.21 63.90 1ust n SER 43 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1ust n SER 44 N 0.00 -5.69 -4.70 6.43 7.64 -1.26 -4.98 113.62 111.06 1ust n SER 44 Ca 0.00 -0.33 -0.38 0.00 1.01 0.00 0.00 58.87 59.18 1ust n SER 44 Cb 0.00 -4.61 -0.07 0.00 -1.01 0.00 0.00 64.21 58.53 1ust n SER 44 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1ust s LYS 45 N -5.81 4.24 -0.30 1.43 -0.14 -1.26 -5.03 119.74 112.88 1ust s LYS 45 Ca 0.34 0.24 -0.29 0.00 -1.36 0.00 0.00 55.97 54.91 1ust s LYS 45 Cb -0.16 -3.48 -0.00 0.00 -1.68 0.00 0.00 37.83 32.51 1ust s LYS 45 CO 0.42 0.09 1.34 -1.12 -0.76 0.00 0.00 175.35 175.32 1ust s SER 46 N 0.77 6.63 0.40 2.83 0.01 -1.26 -4.87 113.70 118.21 1ust s SER 46 Ca 0.20 1.22 0.09 0.00 1.31 0.00 0.00 55.95 58.77 1ust s SER 46 Cb -0.14 -2.54 0.84 0.00 0.21 0.00 0.00 66.02 64.38 1ust s SER 46 CO 0.07 -1.12 1.98 1.88 0.41 0.00 0.00 173.24 176.46 1ust h TYR 47 N 9.50 0.33 -0.50 2.43 -1.99 -1.98 -0.91 116.97 123.86 1ust h TYR 47 Ca -0.27 -0.02 0.06 0.00 2.00 0.00 0.00 58.73 60.50 1ust h TYR 47 Cb 1.10 -0.10 -0.05 0.00 2.00 0.00 0.00 36.73 39.68 1ust h TYR 47 CO 0.89 0.34 0.20 -0.09 -0.00 0.00 0.00 178.16 179.50 1ust h ARG 48 N 0.33 0.39 -0.22 4.88 1.12 -1.94 0.10 114.38 119.04 1ust h ARG 48 Ca 0.08 -0.02 -0.21 0.00 -1.11 0.00 0.00 59.98 58.72 1ust h ARG 48 Cb 0.21 -0.09 0.01 0.00 -0.01 0.00 0.00 29.97 30.08 1ust h ARG 48 CO 0.00 0.26 -0.68 1.05 -3.11 0.00 0.00 179.97 177.49 1ust h GLU 49 N 0.40 0.84 0.17 0.20 4.11 -1.73 -2.71 114.58 115.86 1ust h GLU 49 Ca 0.24 -0.61 -0.01 0.00 0.07 0.00 0.00 59.36 59.04 1ust h GLU 49 Cb 0.22 0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.58 1ust h GLU 49 CO -0.22 1.23 -0.08 -0.07 0.07 0.00 0.00 179.01 179.95 1ust h LEU 50 N 0.61 -0.19 -0.55 3.06 3.38 -0.61 0.22 115.31 121.24 1ust h LEU 50 Ca -0.02 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 57.87 1ust h LEU 50 Cb 1.30 0.05 -0.02 0.00 0.09 0.00 0.00 40.66 42.08 1ust h LEU 50 CO 0.14 -0.11 0.09 0.40 0.09 0.00 0.00 178.44 179.05 1ust h ILE 51 N -0.25 1.25 -0.29 1.22 2.04 -0.91 -0.81 117.51 119.77 1ust h ILE 51 Ca -0.02 -0.95 -0.03 0.00 1.00 0.00 0.00 64.86 64.86 1ust h ILE 51 Cb 0.19 0.81 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 1ust h ILE 51 CO 0.04 0.34 0.08 0.40 0.00 0.00 0.00 178.15 179.01 1ust h ILE 52 N 0.79 1.21 -0.77 -0.67 2.04 -1.36 1.00 117.51 119.75 1ust h ILE 52 Ca 0.17 -0.68 0.07 0.00 1.00 0.00 0.00 64.86 65.42 1ust h ILE 52 Cb 0.40 1.11 -0.05 0.00 -0.74 0.00 0.00 36.82 37.54 1ust h ILE 52 CO 0.01 0.22 0.51 -0.08 0.00 0.00 0.00 178.15 178.81 1ust h GLU 53 N 0.30 0.77 0.14 2.37 4.81 -0.39 -1.23 114.58 121.35 1ust h GLU 53 Ca 0.09 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.27 1ust h GLU 53 Cb 0.27 -0.17 0.00 0.00 0.63 0.00 0.00 28.75 29.47 1ust h GLU 53 CO -0.00 0.51 -0.07 0.78 -0.73 0.00 0.00 179.01 179.50 1ust h GLY 54 N 0.79 -0.20 0.80 1.92 0.00 -0.68 -3.32 103.07 102.38 1ust h GLY 54 Ca 0.34 0.07 0.17 0.00 0.00 0.00 0.00 47.33 47.91 1ust h GLY 54 CO -0.12 -0.07 0.43 -2.00 0.00 0.00 0.00 176.54 174.78 1ust h LEU 55 N -1.05 0.03 -1.07 3.11 5.85 0.12 0.74 115.31 123.05 1ust h LEU 55 Ca -0.02 0.00 -0.09 0.00 0.84 0.00 0.00 57.88 58.62 1ust h LEU 55 Cb 0.17 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.19 1ust h LEU 55 CO 0.03 0.02 -0.27 0.00 -0.34 0.00 0.00 178.44 177.88 1ust h THR 56 N 0.04 1.26 0.10 1.05 1.03 -1.39 -1.74 112.91 113.25 1ust h THR 56 Ca 0.29 -1.22 -0.24 0.00 -0.01 0.00 0.00 66.41 65.22 1ust h THR 56 Cb 1.11 1.43 -0.00 0.00 -1.07 0.00 0.00 68.15 69.62 1ust h THR 56 CO -0.01 0.38 -1.23 0.00 -0.01 0.00 0.00 175.52 174.64 1ust h ALA 57 N 1.43 0.14 -0.70 0.00 0.00 0.20 -3.39 119.26 116.95 1ust h ALA 57 Ca 0.04 -1.01 -0.43 0.00 0.00 0.00 0.00 54.91 53.51 1ust h ALA 57 Cb 0.64 0.42 -0.25 0.00 0.00 0.00 0.00 17.79 18.60 1ust h ALA 57 CO 0.05 0.70 0.15 1.47 0.00 0.00 0.00 179.25 181.62 1ust n LEU 58 N -4.04 5.62 0.31 0.00 -0.00 0.70 -4.60 117.00 114.99 1ust n LEU 58 Ca -0.23 -4.05 0.18 0.00 -0.00 0.00 0.00 56.01 51.91 1ust n LEU 58 Cb 0.84 -0.70 1.02 0.00 -0.00 0.00 0.00 43.42 44.58 1ust n LEU 58 CO 0.39 1.43 1.15 0.07 -0.00 0.00 0.00 177.39 180.43 1ust h LYS 59 N 1.44 0.00 0.00 1.47 -0.00 -1.51 -3.40 116.57 114.56 1ust h LYS 59 Ca 0.42 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 61.07 1ust h LYS 59 Cb 1.68 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.91 1ust h LYS 59 CO 0.88 0.00 0.00 0.39 -0.00 0.00 0.00 179.45 180.72 1ust n GLU 60 N -3.58 0.00 0.00 0.07 1.02 -1.26 -1.37 120.64 115.52 1ust n GLU 60 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 1ust n GLU 60 Cb 0.08 -0.01 0.00 0.00 -0.02 0.00 0.00 31.44 31.49 1ust n GLU 60 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 1ust n ARG 61 N 0.00 0.00 -0.88 3.49 0.00 -1.26 -5.00 116.66 113.00 1ust n ARG 61 Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57.85 57.85 1ust n ARG 61 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32.46 32.46 1ust n ARG 61 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.63 177.99 1ust n LYS 62 N -1.21 0.00 0.00 2.89 2.85 -0.98 -5.14 118.16 116.57 1ust n LYS 62 Ca 0.00 -0.01 0.00 0.00 -1.05 0.00 0.00 58.31 57.25 1ust n LYS 62 Cb 0.00 0.31 0.00 0.00 -0.65 0.00 0.00 35.03 34.69 1ust n LYS 62 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1ust n GLY 63 N -0.00 3.87 3.43 2.58 0.00 -0.47 -4.51 105.19 110.08 1ust n GLY 63 Ca -0.00 -0.28 -0.28 0.00 0.00 0.00 0.00 46.02 45.46 1ust n GLY 63 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ust s SER 64 N 0.00 3.51 0.41 1.61 0.15 0.46 -4.60 113.70 115.24 1ust s SER 64 Ca 0.00 -0.75 -0.26 0.00 0.70 0.00 0.00 55.95 55.64 1ust s SER 64 Cb 0.00 -0.32 -0.08 0.00 -1.71 0.00 0.00 66.02 63.91 1ust s SER 64 CO 0.00 0.15 1.28 -0.44 1.20 0.00 0.00 173.24 175.43 1ust s SER 65 N -2.35 6.29 0.15 5.45 0.01 -1.26 -1.05 113.70 120.94 1ust s SER 65 Ca 0.18 2.60 -0.18 0.00 1.31 0.00 0.00 55.95 59.86 1ust s SER 65 Cb -0.09 -2.63 0.06 0.00 0.21 0.00 0.00 66.02 63.56 1ust s SER 65 CO 0.09 -0.86 1.68 0.03 0.41 0.00 0.00 173.24 174.59 1ust h ARG 66 N 2.59 -0.00 -0.25 12.44 3.08 -1.94 -0.93 114.38 129.37 1ust h ARG 66 Ca -0.49 0.00 0.07 0.00 0.07 0.00 0.00 59.98 59.63 1ust h ARG 66 Cb 1.25 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.29 1ust h ARG 66 CO 0.62 -0.00 0.18 -1.00 -1.07 0.00 0.00 179.97 178.70 1ust h PRO 67 N -0.00 0.01 -0.33 0.04 0.13 -1.96 -0.51 132.00 129.38 1ust h PRO 67 Ca 0.16 -0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.25 1ust h PRO 67 Cb 0.25 -0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.36 1ust h PRO 67 CO -0.35 0.00 0.03 0.00 -0.23 0.00 0.00 178.00 177.45 1ust h ALA 68 N 1.87 0.44 -0.59 -0.56 0.00 -1.56 -0.23 119.26 118.63 1ust h ALA 68 Ca 0.12 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.77 1ust h ALA 68 Cb 0.47 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.11 1ust h ALA 68 CO -0.00 0.17 0.23 -0.07 0.00 0.00 0.00 179.25 179.57 1ust h LEU 69 N 0.37 0.83 -0.79 0.00 3.38 -0.73 -0.37 115.31 118.00 1ust h LEU 69 Ca 0.10 -0.18 0.05 0.00 0.09 0.00 0.00 57.88 57.94 1ust h LEU 69 Cb 0.40 -0.22 -0.05 0.00 0.09 0.00 0.00 40.66 40.88 1ust h LEU 69 CO 0.01 0.78 0.49 0.11 0.09 0.00 0.00 178.44 179.92 1ust h LYS 70 N 0.83 0.88 -0.01 1.13 1.57 -0.89 -0.66 116.57 119.42 1ust h LYS 70 Ca 0.20 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.92 1ust h LYS 70 Cb 0.22 -0.20 -0.00 0.00 0.08 0.00 0.00 32.23 32.33 1ust h LYS 70 CO -0.01 0.58 0.00 -0.22 -0.57 0.00 0.00 179.45 179.23 1ust h LYS 71 N 0.91 0.02 -0.67 3.15 3.64 -0.60 -0.97 116.57 122.05 1ust h LYS 71 Ca 0.33 -0.01 0.12 0.00 -1.27 0.00 0.00 60.65 59.83 1ust h LYS 71 Cb 0.11 -0.00 -0.09 0.00 -0.41 0.00 0.00 32.23 31.84 1ust h LYS 71 CO -0.15 0.28 0.21 0.35 -2.27 0.00 0.00 179.45 177.87 1ust h PHE 72 N -0.24 0.34 -0.47 1.91 3.04 -0.65 0.18 116.94 121.05 1ust h PHE 72 Ca 0.00 0.04 -0.06 0.00 3.98 0.00 0.00 57.97 61.93 1ust h PHE 72 Cb 0.27 -0.05 -0.02 0.00 2.56 0.00 0.00 35.95 38.71 1ust h PHE 72 CO 0.02 0.01 0.08 0.82 -2.02 0.00 0.00 178.31 177.22 1ust h ILE 73 N 0.35 1.25 -0.68 1.41 2.04 -0.94 -2.54 117.51 118.38 1ust h ILE 73 Ca 0.36 -0.91 -0.02 0.00 1.00 0.00 0.00 64.86 65.30 1ust h ILE 73 Cb 0.53 0.92 -0.03 0.00 -0.74 0.00 0.00 36.82 37.50 1ust h ILE 73 CO -0.40 0.32 0.36 0.11 0.00 0.00 0.00 178.15 178.54 1ust h LYS 74 N 0.65 0.96 -0.50 2.37 1.57 0.18 0.70 116.57 122.50 1ust h LYS 74 Ca 0.14 -0.12 -0.07 0.00 -1.87 0.00 0.00 60.65 58.74 1ust h LYS 74 Cb 0.38 -0.18 -0.02 0.00 0.08 0.00 0.00 32.23 32.49 1ust h LYS 74 CO 0.01 0.73 0.04 0.93 -0.57 0.00 0.00 179.45 180.59 1ust h GLU 75 N 0.94 0.82 0.04 3.15 4.39 -0.54 -3.10 114.58 120.27 1ust h GLU 75 Ca 0.24 -0.21 -0.38 0.00 0.34 0.00 0.00 59.36 59.36 1ust h GLU 75 Cb 0.06 -0.10 -0.05 0.00 -0.10 0.00 0.00 28.75 28.56 1ust h GLU 75 CO -0.04 0.80 -2.20 0.09 -1.16 0.00 0.00 179.01 176.50 1ust n ASN 76 N -4.23 2.02 -3.87 1.42 3.02 -0.97 -4.74 115.26 107.90 1ust n ASN 76 Ca 0.03 0.10 -0.28 0.00 -0.03 0.00 0.00 54.58 54.40 1ust n ASN 76 Cb 0.28 -0.68 -0.12 0.00 -0.61 0.00 0.00 39.78 38.65 1ust n ASN 76 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 1ust n TYR 77 N -3.59 3.15 0.32 3.10 4.02 0.24 -4.92 117.16 119.48 1ust n TYR 77 Ca -0.41 -4.28 0.20 0.00 -0.01 0.00 0.00 57.90 53.39 1ust n TYR 77 Cb 0.96 -0.60 1.10 0.00 -0.02 0.00 0.00 39.34 40.78 1ust n TYR 77 CO 0.00 0.00 0.00 -1.00 -1.01 0.00 0.00 176.86 174.85 1ust h PRO 78 N 5.35 0.00 0.04 -0.72 0.13 -1.69 -0.03 132.00 135.08 1ust h PRO 78 Ca 0.15 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 65.30 1ust h PRO 78 Cb 0.75 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.84 1ust h PRO 78 CO 0.71 0.00 -0.45 0.82 -0.23 0.00 0.00 178.00 178.85 1ust h ILE 79 N 0.00 0.00 0.05 -3.56 5.03 -1.91 -0.30 117.51 116.83 1ust h ILE 79 Ca -0.00 0.00 -0.24 0.00 -0.12 0.00 0.00 64.86 64.50 1ust h ILE 79 Cb 0.01 0.00 -0.02 0.00 -3.03 0.00 0.00 36.82 33.78 1ust h ILE 79 CO 0.00 0.00 -1.09 0.58 -0.68 0.00 0.00 178.15 176.96 1ust h VAL 80 N -0.60 1.62 -0.53 1.67 2.07 -1.83 -3.25 116.25 115.40 1ust h VAL 80 Ca 0.00 -3.25 0.06 0.00 0.82 0.00 0.00 66.70 64.33 1ust h VAL 80 Cb 0.62 2.88 -0.05 0.00 -1.52 0.00 0.00 31.29 33.22 1ust h VAL 80 CO -0.28 0.94 0.24 1.23 0.02 0.00 0.00 177.57 179.72 1ust h GLY 81 N 2.38 0.74 -3.90 2.17 0.00 -0.69 -1.26 103.07 102.51 1ust h GLY 81 Ca -0.06 -0.16 -0.55 0.00 0.00 0.00 0.00 47.33 46.56 1ust h GLY 81 CO 0.16 0.07 0.66 1.44 0.00 0.00 0.00 176.54 178.88 1ust n SER 82 N -4.92 4.85 -1.14 0.19 7.64 -0.15 -4.69 113.62 115.39 1ust n SER 82 Ca 0.05 -3.67 -0.00 0.00 1.01 0.00 0.00 58.87 56.26 1ust n SER 82 Cb 0.17 -0.86 0.00 0.00 -1.01 0.00 0.00 64.21 62.51 1ust n SER 82 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ust n ALA 83 N -1.08 2.92 -0.21 -0.43 0.00 -0.48 -4.89 120.51 116.35 1ust n ALA 83 Ca 0.59 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 54.02 1ust n ALA 83 Cb 1.34 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 19.79 1ust n ALA 83 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1ust n SER 84 N 0.76 0.00 -2.28 0.00 7.64 -1.26 -3.47 113.62 115.01 1ust n SER 84 Ca 0.00 0.00 -0.32 0.00 1.01 0.00 0.00 58.87 59.56 1ust n SER 84 Cb 0.50 0.00 0.09 0.00 -1.01 0.00 0.00 64.21 63.80 1ust n SER 84 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 1ust n ASN 85 N 1.08 6.89 -0.20 6.43 2.04 -1.26 -4.58 115.26 125.65 1ust n ASN 85 Ca 0.00 -3.76 -0.07 0.00 -0.44 0.00 0.00 54.58 50.31 1ust n ASN 85 Cb 0.00 -0.92 0.03 0.00 -2.53 0.00 0.00 39.78 36.36 1ust n ASN 85 CO 0.00 0.00 0.00 0.15 -0.44 0.00 0.00 177.26 176.97 1ust h PHE 86 N 1.84 0.77 -0.56 -2.53 3.57 -1.82 -2.02 116.94 116.19 1ust h PHE 86 Ca 0.60 -0.01 0.02 0.00 3.53 0.00 0.00 57.97 62.11 1ust h PHE 86 Cb 1.18 -0.25 -0.04 0.00 2.79 0.00 0.00 35.95 39.63 1ust h PHE 86 CO 1.43 0.54 0.34 -0.44 -2.23 0.00 0.00 178.31 177.95 1ust h ASP 87 N 0.78 0.56 -0.18 0.41 5.19 -1.91 0.35 116.42 121.63 1ust h ASP 87 Ca 0.21 0.00 -0.00 0.00 -0.62 0.00 0.00 57.03 56.61 1ust h ASP 87 Cb 0.00 -0.12 -0.01 0.00 0.18 0.00 0.00 39.33 39.38 1ust h ASP 87 CO -0.04 0.39 0.10 0.25 -3.12 0.00 0.00 179.24 176.82 1ust h LEU 88 N 0.68 0.22 -0.75 1.55 7.12 -1.87 -0.48 115.31 121.79 1ust h LEU 88 Ca 0.22 -0.09 -0.01 0.00 0.13 0.00 0.00 57.88 58.14 1ust h LEU 88 Cb 0.01 -0.06 -0.04 0.00 -0.53 0.00 0.00 40.66 40.05 1ust h LEU 88 CO -0.09 0.24 0.45 1.88 -0.13 0.00 0.00 178.44 180.79 1ust h TYR 89 N 0.18 0.99 -0.04 1.25 -1.99 -0.96 -2.48 116.97 113.92 1ust h TYR 89 Ca 0.06 -0.01 -0.00 0.00 2.00 0.00 0.00 58.73 60.79 1ust h TYR 89 Cb 0.07 -0.32 -0.00 0.00 2.00 0.00 0.00 36.73 38.48 1ust h TYR 89 CO -0.04 0.67 0.02 0.35 -0.00 0.00 0.00 178.16 179.16 1ust h PHE 90 N 1.02 0.05 -0.73 4.88 3.57 0.09 -0.38 116.94 125.44 1ust h PHE 90 Ca 0.27 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.79 1ust h PHE 90 Cb -0.03 -0.02 -0.04 0.00 2.79 0.00 0.00 35.95 38.65 1ust h PHE 90 CO -0.01 0.09 0.46 -0.91 -2.23 0.00 0.00 178.31 175.71 1ust h ASN 91 N -0.01 0.77 -0.49 0.41 2.35 -0.89 0.12 115.58 117.84 1ust h ASN 91 Ca 0.01 -0.00 -0.07 0.00 -0.55 0.00 0.00 56.30 55.69 1ust h ASN 91 Cb 0.05 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.23 1ust h ASN 91 CO -0.00 0.53 0.04 0.78 -1.65 0.00 0.00 177.43 177.13 1ust h ASN 92 N 0.91 0.82 -0.75 5.81 2.35 -1.34 -1.13 115.58 122.26 1ust h ASN 92 Ca 0.29 -0.29 0.03 0.00 -0.55 0.00 0.00 56.30 55.78 1ust h ASN 92 Cb -0.01 -0.22 -0.05 0.00 0.05 0.00 0.00 38.32 38.10 1ust h ASN 92 CO -0.10 0.91 0.48 0.00 -1.65 0.00 0.00 177.43 177.06 1ust h ALA 93 N 0.95 0.98 0.37 -0.83 0.00 -0.34 0.14 119.26 120.52 1ust h ALA 93 Ca 0.14 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 1ust h ALA 93 Cb 0.46 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1ust h ALA 93 CO 0.02 0.28 -0.18 0.82 0.00 0.00 0.00 179.25 180.19 1ust h ILE 94 N 0.93 0.64 -0.41 0.00 1.08 -0.55 -1.42 117.51 117.78 1ust h ILE 94 Ca 0.30 -0.05 0.03 0.00 -0.39 0.00 0.00 64.86 64.75 1ust h ILE 94 Cb 0.00 0.67 -0.03 0.00 -3.07 0.00 0.00 36.82 34.39 1ust h ILE 94 CO -0.11 0.01 0.21 0.11 -0.69 0.00 0.00 178.15 177.69 1ust h LYS 95 N -0.53 0.42 -0.25 2.37 1.57 -0.76 0.28 116.57 119.67 1ust h LYS 95 Ca -0.05 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.67 1ust h LYS 95 Cb 0.40 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.61 1ust h LYS 95 CO 0.08 0.28 0.02 -0.22 -0.57 0.00 0.00 179.45 179.04 1ust h LYS 96 N 0.43 0.42 -0.13 3.15 1.63 -0.68 -2.10 116.57 119.29 1ust h LYS 96 Ca 0.17 -0.13 -0.14 0.00 -0.85 0.00 0.00 60.65 59.71 1ust h LYS 96 Cb 0.06 -0.04 -0.01 0.00 -0.60 0.00 0.00 32.23 31.64 1ust h LYS 96 CO -0.11 0.58 -0.52 0.78 -3.45 0.00 0.00 179.45 176.72 1ust h GLY 97 N 0.21 0.40 1.56 5.01 0.00 -1.13 -1.67 103.07 107.45 1ust h GLY 97 Ca 0.07 -0.45 -0.05 0.00 0.00 0.00 0.00 47.33 46.91 1ust h GLY 97 CO 0.01 0.40 0.02 -0.24 0.00 0.00 0.00 176.54 176.74 1ust h VAL 98 N 0.29 1.20 0.12 4.60 3.04 -0.32 0.33 116.25 125.50 1ust h VAL 98 Ca 0.01 -0.76 -0.32 0.00 -1.01 0.00 0.00 66.70 64.61 1ust h VAL 98 Cb 1.02 0.90 -0.01 0.00 -2.01 0.00 0.00 31.29 31.18 1ust h VAL 98 CO 0.09 0.27 -1.69 1.05 -1.01 0.00 0.00 177.57 176.27 1ust h GLU 99 N 0.54 0.24 -0.29 4.17 4.11 -1.29 -3.37 114.58 118.70 1ust h GLU 99 Ca 0.12 -0.42 -0.18 0.00 0.07 0.00 0.00 59.36 58.95 1ust h GLU 99 Cb 0.31 0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.71 1ust h GLU 99 CO 0.01 1.09 -0.54 0.00 0.07 0.00 0.00 179.01 179.63 1ust h ALA 100 N 0.41 0.46 0.00 1.06 0.00 -1.20 -3.48 119.26 116.50 1ust h ALA 100 Ca -0.30 -0.51 0.00 0.00 0.00 0.00 0.00 54.91 54.09 1ust h ALA 100 Cb 2.03 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.75 1ust h ALA 100 CO 0.14 0.67 0.00 0.41 0.00 0.00 0.00 179.25 180.47 1ust n GLY 101 N 0.37 1.22 0.03 0.00 0.00 -0.27 -4.81 105.19 101.73 1ust n GLY 101 Ca -0.04 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.94 1ust n GLY 101 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1ust n ASP 102 N 0.00 3.53 -4.35 1.61 -0.08 0.99 -1.45 116.55 116.80 1ust n ASP 102 Ca 0.00 -0.02 -0.18 0.00 -1.51 0.00 0.00 54.79 53.08 1ust n ASP 102 Cb 0.00 0.33 -0.10 0.00 2.34 0.00 0.00 41.12 43.69 1ust n ASP 102 CO 0.00 0.00 0.00 -0.36 0.12 0.00 0.00 177.20 176.96 1ust s PHE 103 N -2.14 1.69 -0.08 -0.67 0.08 -0.67 -2.29 117.98 113.90 1ust s PHE 103 Ca -0.06 -0.65 -0.04 0.00 0.12 0.00 0.00 56.93 56.30 1ust s PHE 103 Cb 0.02 -0.85 0.04 0.00 -0.57 0.00 0.00 43.02 41.67 1ust s PHE 103 CO 0.21 0.28 0.19 -1.83 -0.10 0.00 0.00 175.22 173.96 1ust s GLU 104 N -3.69 0.14 -0.50 0.44 -1.05 0.08 -3.55 118.70 110.57 1ust s GLU 104 Ca 0.24 0.44 -0.16 0.00 -0.15 0.00 0.00 54.97 55.34 1ust s GLU 104 Cb 0.01 -0.16 0.09 0.00 -0.44 0.00 0.00 34.13 33.63 1ust s GLU 104 CO 0.07 -0.17 0.46 -0.65 0.95 0.00 0.00 175.26 175.92 1ust s GLN 105 N 1.24 3.00 0.44 -4.83 -0.21 -1.26 0.04 119.66 118.08 1ust s GLN 105 Ca -0.09 -1.41 0.10 0.00 0.02 0.00 0.00 55.36 53.99 1ust s GLN 105 Cb -0.11 -4.18 0.97 0.00 1.00 0.00 0.00 33.01 30.68 1ust s GLN 105 CO -0.07 -1.16 2.05 -1.35 -2.12 0.00 0.00 175.29 172.65 1ust h PRO 106 N 8.84 0.31 0.05 2.91 0.11 -1.87 -3.15 132.00 139.19 1ust h PRO 106 Ca -0.29 -0.03 -0.14 0.00 0.11 0.00 0.00 66.00 65.65 1ust h PRO 106 Cb 1.10 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 32.15 1ust h PRO 106 CO 0.94 0.25 -0.70 0.87 -0.21 0.00 0.00 178.00 179.16 1ust h LYS 107 N 0.31 0.10 0.00 1.05 1.57 -1.93 -3.49 116.57 114.19 1ust h LYS 107 Ca 0.08 -0.17 0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1ust h LYS 107 Cb 0.06 0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.43 1ust h LYS 107 CO -0.01 1.08 0.00 0.41 -0.57 0.00 0.00 179.45 180.36 1ust n GLY 108 N 1.60 0.46 3.69 3.86 0.00 -1.19 -5.06 105.19 108.55 1ust n GLY 108 Ca -0.19 -1.42 -0.44 0.00 0.00 0.00 0.00 46.02 43.98 1ust n GLY 108 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1ust n PRO 109 N -1.26 2.17 -3.23 1.61 -0.02 -1.26 -2.37 135.00 130.64 1ust n PRO 109 Ca 0.00 0.77 -0.16 0.00 -2.02 0.00 0.00 63.50 62.09 1ust n PRO 109 Cb 0.00 -2.43 0.05 0.00 -0.02 0.00 0.00 33.50 31.10 1ust n PRO 109 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1ust n ALA 110 N 1.60 -0.87 -3.00 3.55 0.00 -1.26 -5.01 120.51 115.52 1ust n ALA 110 Ca 0.09 0.27 0.00 0.00 0.00 0.00 0.00 53.44 53.81 1ust n ALA 110 Cb 0.33 -3.84 0.00 0.00 0.00 0.00 0.00 19.45 15.95 1ust n ALA 110 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ust n GLY 111 N -1.51 5.31 3.77 0.00 0.00 -1.00 -5.08 105.19 106.68 1ust n GLY 111 Ca 0.01 -1.44 -0.39 0.00 0.00 0.00 0.00 46.02 44.20 1ust n GLY 111 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ust s ALA 112 N -2.00 3.48 -0.03 4.61 0.00 -1.26 -4.27 121.76 122.28 1ust s ALA 112 Ca 0.00 0.08 0.04 0.00 0.00 0.00 0.00 51.96 52.08 1ust s ALA 112 Cb 0.00 -2.78 -0.03 0.00 0.00 0.00 0.00 23.12 20.31 1ust s ALA 112 CO 0.00 0.18 -0.14 0.54 0.00 0.00 0.00 175.76 176.34 1ust s VAL 113 N -0.30 3.10 0.15 0.00 0.11 -0.21 -3.49 120.40 119.76 1ust s VAL 113 Ca 0.32 -0.79 0.10 0.00 -2.93 0.00 0.00 61.98 58.68 1ust s VAL 113 Cb -0.19 -2.24 -0.04 0.00 -1.53 0.00 0.00 36.38 32.38 1ust s VAL 113 CO 0.19 0.53 -0.22 -0.75 -3.33 0.00 0.00 175.10 171.52 1ust s LYS 114 N -0.91 1.34 0.19 1.54 2.20 0.11 -0.41 119.74 123.80 1ust s LYS 114 Ca 0.13 -1.38 -0.33 0.00 -0.36 0.00 0.00 55.97 54.03 1ust s LYS 114 Cb -0.11 -1.61 -0.13 0.00 -1.51 0.00 0.00 37.83 34.47 1ust s LYS 114 CO 0.02 0.36 1.65 1.28 -0.36 0.00 0.00 175.35 178.29 1ust n LEU 115 N 0.58 3.60 -4.80 5.43 4.77 -1.26 -0.74 117.00 124.58 1ust n LEU 115 Ca -0.15 1.08 -0.31 0.00 -0.03 0.00 0.00 56.01 56.59 1ust n LEU 115 Cb 0.55 -1.51 0.06 0.00 -2.33 0.00 0.00 43.42 40.20 1ust n LEU 115 CO 0.26 -0.04 0.71 0.00 -1.33 0.00 0.00 177.39 176.99 1ust s ALA 116 N 0.97 2.56 -1.15 -1.18 0.00 -0.97 -4.71 121.76 117.28 1ust s ALA 116 Ca 0.76 0.14 -0.24 0.00 0.00 0.00 0.00 51.96 52.63 1ust s ALA 116 Cb -0.58 -3.21 -0.12 0.00 0.00 0.00 0.00 23.12 19.21 1ust s ALA 116 CO 0.36 -1.38 1.98 0.21 0.00 0.00 0.00 175.76 176.93 1ust s LYS 117 N -4.99 2.17 6.94 0.00 2.20 -0.53 -4.76 119.74 120.77 1ust s LYS 117 Ca 0.59 -0.96 0.00 0.00 -0.36 0.00 0.00 55.97 55.24 1ust s LYS 117 Cb -0.15 -5.17 0.00 0.00 -1.51 0.00 0.00 37.83 31.00 1ust s LYS 117 CO 0.55 -4.34 0.00 1.63 -0.36 0.00 0.00 175.35 172.83 1ust n LYS 118 N 8.28 0.00 -1.67 4.03 4.01 -1.26 -2.10 118.16 129.44 1ust n LYS 118 Ca 0.44 0.00 -0.34 0.00 -0.51 0.00 0.00 58.31 57.89 1ust n LYS 118 Cb 0.47 0.00 0.06 0.00 -0.51 0.00 0.00 35.03 35.04 1ust n LYS 118 CO 0.00 0.00 0.00 1.63 -1.11 0.00 0.00 177.40 177.92 1ust n LYS 119 N 6.51 2.88 -3.64 1.97 4.01 -1.25 -4.44 118.16 124.19 1ust n LYS 119 Ca 0.00 -3.55 -0.04 0.00 -0.51 0.00 0.00 58.31 54.21 1ust n LYS 119 Cb 0.00 -2.28 -0.07 0.00 -0.51 0.00 0.00 35.03 32.17 1ust n LYS 119 CO 0.00 0.00 0.00 -1.54 -1.11 0.00 0.00 177.40 174.75 1ust s SER 120 N -1.97 -0.62 0.19 4.39 1.04 -0.53 -4.82 113.70 111.38 1ust s SER 120 Ca 0.58 1.00 -0.30 0.00 0.48 0.00 0.00 55.95 57.72 1ust s SER 120 Cb 0.47 1.25 -0.08 0.00 0.10 0.00 0.00 66.02 67.76 1ust s SER 120 CO -0.13 -0.16 1.04 -2.84 0.98 0.00 0.00 173.24 172.13 1ust s PRO 121 N 1.39 4.68 -0.71 4.02 0.02 -1.26 -1.45 135.00 141.68 1ust s PRO 121 Ca -0.09 1.63 -0.02 0.00 0.02 0.00 0.00 61.00 62.54 1ust s PRO 121 Cb -0.04 -3.29 0.37 0.00 0.02 0.00 0.00 34.50 31.57 1ust s PRO 121 CO -0.16 0.22 2.08 0.39 -0.33 0.00 0.00 177.00 179.20 1ust n GLU 122 N 2.09 2.64 -3.62 5.54 1.02 -1.26 -4.75 120.64 122.30 1ust n GLU 122 Ca 0.01 -3.22 -0.17 0.00 -0.02 0.00 0.00 57.16 53.75 1ust n GLU 122 Cb 0.47 -2.23 -0.15 0.00 -0.02 0.00 0.00 31.44 29.51 1ust n GLU 122 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1ust s VAL 123 N -4.63 -0.28 0.00 2.62 1.01 -1.26 -4.72 120.40 113.13 1ust s VAL 123 Ca 0.57 0.21 0.00 0.00 0.00 0.00 0.00 61.98 62.76 1ust s VAL 123 Cb 0.46 -0.41 0.00 0.00 0.00 0.00 0.00 36.38 36.43 1ust s VAL 123 CO -0.18 0.04 0.00 0.29 0.00 0.00 0.00 175.10 175.25 1ust n LYS 124 N 5.32 0.00 -1.69 2.72 4.76 -1.26 -4.89 118.16 123.12 1ust n LYS 124 Ca -0.05 0.00 -0.43 0.00 -2.87 0.00 0.00 58.31 54.96 1ust n LYS 124 Cb 0.50 0.00 -0.03 0.00 -1.84 0.00 0.00 35.03 33.65 1ust n LYS 124 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1ust n LYS 125 N 0.00 2.69 0.00 1.97 5.02 -1.26 -4.75 118.16 121.83 1ust n LYS 125 Ca 0.00 0.98 0.00 0.00 -2.02 0.00 0.00 58.31 57.27 1ust n LYS 125 Cb 0.00 -2.85 0.00 0.00 -0.02 0.00 0.00 35.03 32.16 1ust n LYS 125 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1ust n GLU 126 N 5.32 0.00 0.00 1.97 1.02 -1.26 -4.82 120.64 122.86 1ust n GLU 126 Ca 0.18 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.32 1ust n GLU 126 Cb 0.36 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.78 1ust n GLU 126 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 1ust n LYS 127 N 0.00 2.24 0.00 3.49 0.00 -1.26 -4.92 118.16 117.71 1ust n LYS 127 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 1ust n LYS 127 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.03 1ust n LYS 127 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1ust n GLU 128 N 0.00 0.00 -3.30 -1.58 -0.58 -1.26 -4.93 120.64 108.99 1ust n GLU 128 Ca 0.00 0.00 -0.16 0.00 -0.42 0.00 0.00 57.16 56.58 1ust n GLU 128 Cb 0.00 0.00 0.08 0.00 -0.57 0.00 0.00 31.44 30.95 1ust n GLU 128 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1ust n VAL 129 N 0.00 -6.92 -1.35 2.62 0.31 -1.26 -5.01 118.33 106.72 1ust n VAL 129 Ca 0.00 -0.79 0.00 0.00 -0.01 0.00 0.00 64.34 63.54 1ust n VAL 129 Cb 0.00 -5.46 0.00 0.00 -0.91 0.00 0.00 33.84 27.47 1ust n VAL 129 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97