#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1y94 s GLU 2 N 0.00 4.22 0.80 -1.58 2.12 -1.26 -4.97 118.70 118.03 1y94 s GLU 2 Ca 0.00 2.29 -0.11 0.00 0.36 0.00 0.00 54.97 57.51 1y94 s GLU 2 Cb 0.00 -3.45 0.07 0.00 0.26 0.00 0.00 34.13 31.01 1y94 s GLU 2 CO 0.00 -0.67 1.09 -1.54 -0.54 0.00 0.00 175.26 173.61 1y94 s SER 3 N 1.93 4.24 0.18 -1.70 1.04 -1.26 -4.84 113.70 113.29 1y94 s SER 3 Ca 0.71 1.75 -0.10 0.00 0.48 0.00 0.00 55.95 58.79 1y94 s SER 3 Cb -0.40 -2.44 0.08 0.00 0.10 0.00 0.00 66.02 63.36 1y94 s SER 3 CO 0.31 -2.19 1.68 0.00 0.98 0.00 0.00 173.24 174.02 1y94 h ALA 4 N -1.24 0.84 -0.78 5.32 0.00 -1.99 -0.73 119.26 120.69 1y94 h ALA 4 Ca -0.45 -0.26 -0.02 0.00 0.00 0.00 0.00 54.91 54.18 1y94 h ALA 4 Cb 1.24 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 18.76 1y94 h ALA 4 CO 0.52 0.60 0.40 0.00 0.00 0.00 0.00 179.25 180.77 1y94 h ALA 5 N 1.04 1.00 -0.31 0.00 0.00 -1.99 0.36 119.26 119.35 1y94 h ALA 5 Ca 0.19 -0.14 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 1y94 h ALA 5 Cb 0.42 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1y94 h ALA 5 CO 0.01 0.54 -0.36 0.00 0.00 0.00 0.00 179.25 179.44 1y94 h ALA 6 N 1.21 0.80 -0.31 0.00 0.00 -1.89 -1.65 119.26 117.42 1y94 h ALA 6 Ca 0.27 -0.43 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1y94 h ALA 6 Cb 0.07 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1y94 h ALA 6 CO -0.04 0.65 0.09 -0.22 0.00 0.00 0.00 179.25 179.73 1y94 h LYS 7 N 0.58 0.48 -0.82 0.00 3.64 -0.56 0.15 116.57 120.04 1y94 h LYS 7 Ca 0.06 -0.10 0.01 0.00 -1.27 0.00 0.00 60.65 59.34 1y94 h LYS 7 Cb 0.88 -0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 32.59 1y94 h LYS 7 CO 0.08 0.53 0.54 0.35 -2.27 0.00 0.00 179.45 178.67 1y94 h PHE 8 N 0.34 1.03 -0.40 1.91 3.04 -0.80 0.32 116.94 122.39 1y94 h PHE 8 Ca 0.10 0.02 -0.04 0.00 3.98 0.00 0.00 57.97 62.03 1y94 h PHE 8 Cb 0.25 -0.35 -0.02 0.00 2.56 0.00 0.00 35.95 38.39 1y94 h PHE 8 CO 0.01 0.65 0.11 0.93 -2.02 0.00 0.00 178.31 177.99 1y94 h GLU 9 N 1.11 0.63 0.04 1.11 5.08 -0.90 0.18 114.58 121.84 1y94 h GLU 9 Ca 0.30 -0.15 -0.00 0.00 -1.00 0.00 0.00 59.36 58.51 1y94 h GLU 9 Cb -0.12 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.04 1y94 h GLU 9 CO -0.06 0.65 -0.02 -0.09 -1.00 0.00 0.00 179.01 178.49 1y94 h ARG 10 N 0.50 -0.05 -0.01 2.33 2.43 -0.37 -1.47 114.38 117.73 1y94 h ARG 10 Ca 0.13 0.00 -0.18 0.00 -0.81 0.00 0.00 59.98 59.12 1y94 h ARG 10 Cb 0.29 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.84 1y94 h ARG 10 CO -0.00 0.08 -0.78 1.96 -1.51 0.00 0.00 179.97 179.71 1y94 h GLN 11 N -0.17 0.16 0.00 0.20 4.20 -0.92 -3.40 115.11 115.18 1y94 h GLN 11 Ca -0.01 -0.16 0.00 0.00 0.06 0.00 0.00 58.65 58.55 1y94 h GLN 11 Cb 0.15 0.04 0.00 0.00 0.30 0.00 0.00 27.48 27.97 1y94 h GLN 11 CO 0.01 0.86 0.00 0.72 -0.67 0.00 0.00 178.83 179.75 1y94 n HIS 12 N -3.71 0.00 -3.92 2.96 8.25 0.62 -5.04 115.22 114.38 1y94 n HIS 12 Ca -0.03 0.00 -0.35 0.00 -0.26 0.00 0.00 57.72 57.08 1y94 n HIS 12 Cb 0.74 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.75 1y94 n HIS 12 CO 0.00 0.00 0.00 -1.64 0.64 0.00 0.00 176.34 175.34 1y94 s MET 13 N -0.75 3.93 -0.42 -0.41 -1.94 -0.56 -4.97 119.30 114.18 1y94 s MET 13 Ca 0.00 -0.36 0.08 0.00 -1.71 0.00 0.00 55.69 53.70 1y94 s MET 13 Cb 0.00 -3.28 0.27 0.00 2.01 0.00 0.00 34.83 33.83 1y94 s MET 13 CO 0.00 0.16 0.72 -3.47 -0.01 0.00 0.00 175.02 172.42 1y94 n ASP 14 N 3.88 -0.85 -4.70 3.03 2.03 -1.26 -4.81 116.55 113.86 1y94 n ASP 14 Ca -0.16 -3.02 -0.42 0.00 0.52 0.00 0.00 54.79 51.71 1y94 n ASP 14 Cb 0.52 0.33 -0.03 0.00 -0.72 0.00 0.00 41.12 41.22 1y94 n ASP 14 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 1y94 s SER 15 N -1.54 6.44 0.00 1.67 0.01 -1.26 -4.91 113.70 114.10 1y94 s SER 15 Ca 0.34 2.75 0.00 0.00 1.31 0.00 0.00 55.95 60.35 1y94 s SER 15 Cb 0.23 -2.57 0.00 0.00 0.21 0.00 0.00 66.02 63.89 1y94 s SER 15 CO -0.14 -0.98 0.00 -1.54 0.41 0.00 0.00 173.24 170.99 1y94 n SER 16 N 5.30 0.00 0.01 2.44 3.41 -1.26 -5.00 113.62 118.52 1y94 n SER 16 Ca 0.17 0.00 -0.17 0.00 -0.26 0.00 0.00 58.87 58.61 1y94 n SER 16 Cb 0.38 0.00 -0.14 0.00 -0.26 0.00 0.00 64.21 64.19 1y94 n SER 16 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 175.04 175.62 1y94 h THR 17 N 0.04 0.79 -0.68 6.66 2.02 -2.09 -3.43 112.91 116.22 1y94 h THR 17 Ca 0.00 -2.53 -0.33 0.00 0.77 0.00 0.00 66.41 64.32 1y94 h THR 17 Cb 0.00 2.53 -0.23 0.00 -1.74 0.00 0.00 68.15 68.71 1y94 h THR 17 CO 0.00 0.76 -0.70 -1.20 0.37 0.00 0.00 175.52 174.75 1y94 n SER 18 N -3.34 -1.64 -0.11 4.18 7.64 -1.26 -5.01 113.62 114.07 1y94 n SER 18 Ca -0.24 -3.23 0.06 0.00 1.01 0.00 0.00 58.87 56.46 1y94 n SER 18 Cb 1.05 1.02 0.39 0.00 -1.01 0.00 0.00 64.21 65.66 1y94 n SER 18 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1y94 h ALA 19 N 3.64 1.73 0.00 -0.43 0.00 -1.91 -2.04 119.26 120.25 1y94 h ALA 19 Ca -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1y94 h ALA 19 Cb 1.01 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.62 1y94 h ALA 19 CO 0.33 0.19 0.00 0.00 0.00 0.00 0.00 179.25 179.77 1y94 n ALA 20 N -2.47 2.24 -1.53 0.00 0.00 -1.26 -4.81 120.51 112.69 1y94 n ALA 20 Ca 0.08 -0.12 -0.37 0.00 0.00 0.00 0.00 53.44 53.02 1y94 n ALA 20 Cb 0.17 -1.35 0.06 0.00 0.00 0.00 0.00 19.45 18.33 1y94 n ALA 20 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1y94 n SER 21 N -1.09 0.34 0.10 0.00 2.88 -0.77 -4.90 113.62 110.18 1y94 n SER 21 Ca 0.14 0.75 0.13 0.00 -1.33 0.00 0.00 58.87 58.56 1y94 n SER 21 Cb 0.10 -1.36 0.42 0.00 -0.75 0.00 0.00 64.21 62.63 1y94 n SER 21 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1y94 n SER 22 N -0.82 0.76 0.09 -3.46 3.41 -1.26 -2.00 113.62 110.35 1y94 n SER 22 Ca 0.13 0.57 0.11 0.00 -0.26 0.00 0.00 58.87 59.43 1y94 n SER 22 Cb 0.48 -0.78 0.45 0.00 -0.26 0.00 0.00 64.21 64.11 1y94 n SER 22 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1y94 n SER 23 N -2.21 0.52 -0.41 4.04 3.41 -1.26 -2.03 113.62 115.68 1y94 n SER 23 Ca 0.06 0.61 0.11 0.00 -0.26 0.00 0.00 58.87 59.39 1y94 n SER 23 Cb 0.42 -0.73 0.05 0.00 -0.26 0.00 0.00 64.21 63.69 1y94 n SER 23 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1y94 n ASN 24 N -2.06 1.78 -0.18 4.04 5.15 -0.85 -4.43 115.26 118.71 1y94 n ASN 24 Ca 0.03 -1.36 -0.02 0.00 -0.60 0.00 0.00 54.58 52.63 1y94 n ASN 24 Cb 0.25 0.47 0.05 0.00 -0.53 0.00 0.00 39.78 40.02 1y94 n ASN 24 CO 0.00 0.00 0.00 0.22 1.40 0.00 0.00 177.26 178.88 1y94 h TYR 25 N 2.03 -0.28 -0.52 1.20 3.20 -1.48 -2.01 116.97 119.11 1y94 h TYR 25 Ca 0.00 0.05 -0.07 0.00 3.14 0.00 0.00 58.73 61.85 1y94 h TYR 25 Cb 0.70 0.21 -0.02 0.00 1.54 0.00 0.00 36.73 39.16 1y94 h TYR 25 CO 0.00 -0.23 0.05 0.00 -1.64 0.00 0.00 178.16 176.34 1y94 h ASN 27 N 0.76 0.85 0.07 0.00 2.35 -1.66 0.82 115.58 118.77 1y94 h ASN 27 Ca 0.15 0.03 -0.27 0.00 -0.55 0.00 0.00 56.30 55.66 1y94 h ASN 27 Cb 0.45 -0.15 0.02 0.00 0.05 0.00 0.00 38.32 38.70 1y94 h ASN 27 CO 0.02 0.52 -1.09 -0.07 -1.65 0.00 0.00 177.43 175.16 1y94 h LEU 28 N 0.97 0.84 -0.21 1.61 3.38 -1.18 -3.07 115.31 117.64 1y94 h LEU 28 Ca 0.40 -0.79 -0.09 0.00 0.09 0.00 0.00 57.88 57.49 1y94 h LEU 28 Cb 0.24 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.73 1y94 h LEU 28 CO -0.20 1.54 -0.20 0.24 0.09 0.00 0.00 178.44 179.91 1y94 h MET 29 N 0.25 0.51 -0.59 1.13 2.86 -0.71 0.20 114.93 118.58 1y94 h MET 29 Ca -0.15 -0.27 -0.01 0.00 -2.06 0.00 0.00 59.70 57.21 1y94 h MET 29 Cb 1.76 0.01 -0.03 0.00 0.06 0.00 0.00 31.60 33.40 1y94 h MET 29 CO 0.21 0.84 0.34 0.52 1.06 0.00 0.00 176.91 179.88 1y94 h MET 30 N 0.20 0.81 0.35 1.72 2.86 -0.97 0.29 114.93 120.18 1y94 h MET 30 Ca 0.04 -0.07 -0.02 0.00 -2.06 0.00 0.00 59.70 57.58 1y94 h MET 30 Cb 0.74 -0.17 0.00 0.00 0.06 0.00 0.00 31.60 32.24 1y94 h MET 30 CO 0.05 0.58 -0.17 0.00 1.06 0.00 0.00 176.91 178.44 1y94 n ARG 33 N -4.97 1.35 -3.72 0.00 5.12 0.99 -4.90 116.66 110.53 1y94 n ARG 33 Ca 0.07 -0.33 -0.26 0.00 -1.93 0.00 0.00 57.85 55.40 1y94 n ARG 33 Cb 0.22 -1.42 0.06 0.00 -1.16 0.00 0.00 32.46 30.16 1y94 n ARG 33 CO 0.00 0.00 0.00 1.63 -1.93 0.00 0.00 177.63 177.33 1y94 n LYS 34 N -0.04 -6.65 -0.71 5.56 5.02 -0.64 -4.92 118.16 115.78 1y94 n LYS 34 Ca 0.03 0.72 0.00 0.00 -2.02 0.00 0.00 58.31 57.04 1y94 n LYS 34 Cb 0.26 -5.67 0.25 0.00 -0.02 0.00 0.00 35.03 29.86 1y94 n LYS 34 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 1y94 n MET 35 N -4.75 2.79 -2.62 1.97 2.81 -0.06 -4.49 117.12 112.77 1y94 n MET 35 Ca -0.03 -3.01 -0.11 0.00 -1.81 0.00 0.00 57.70 52.74 1y94 n MET 35 Cb 0.57 -1.94 0.03 0.00 -0.71 0.00 0.00 33.22 31.16 1y94 n MET 35 CO 0.00 0.00 0.00 0.25 1.51 0.00 0.00 175.97 177.73 1y94 n THR 36 N -0.62 1.45 -3.89 2.03 -2.24 -1.25 -2.28 114.28 107.47 1y94 n THR 36 Ca 0.31 -3.45 -0.35 0.00 -2.27 0.00 0.00 64.05 58.29 1y94 n THR 36 Cb 1.08 0.33 -0.13 0.00 -2.10 0.00 0.00 70.33 69.51 1y94 n THR 36 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 1y94 s GLN 37 N -3.42 2.24 0.00 -0.78 -0.21 -1.26 -4.58 119.66 111.65 1y94 s GLN 37 Ca 0.33 -1.45 0.00 0.00 0.02 0.00 0.00 55.36 54.26 1y94 s GLN 37 Cb 0.41 -3.26 0.00 0.00 1.00 0.00 0.00 33.01 31.16 1y94 s GLN 37 CO -0.02 -0.75 0.00 0.41 -2.12 0.00 0.00 175.29 172.81 1y94 n GLY 38 N 4.58 3.04 3.55 3.09 0.00 -1.26 -4.94 105.19 113.26 1y94 n GLY 38 Ca -0.09 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.86 1y94 n GLY 38 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1y94 s LYS 39 N -0.23 0.57 -0.09 1.61 -2.85 -1.26 -5.07 119.74 112.43 1y94 s LYS 39 Ca 0.00 -0.15 -0.23 0.00 -1.00 0.00 0.00 55.97 54.59 1y94 s LYS 39 Cb 0.00 0.26 -0.03 0.00 -2.06 0.00 0.00 37.83 36.00 1y94 s LYS 39 CO 0.00 -0.24 0.70 0.00 0.10 0.00 0.00 175.35 175.91 1y94 s LYS 41 N 1.00 4.26 0.24 0.00 2.20 -0.97 -4.87 119.74 121.60 1y94 s LYS 41 Ca 0.36 2.13 -0.05 0.00 -0.36 0.00 0.00 55.97 58.06 1y94 s LYS 41 Cb -0.17 -3.47 0.27 0.00 -1.51 0.00 0.00 37.83 32.94 1y94 s LYS 41 CO 0.17 -0.60 1.80 -1.00 -0.36 0.00 0.00 175.35 175.36 1y94 h PRO 42 N 7.67 1.03 -3.54 4.03 0.13 -1.94 -3.44 132.00 135.93 1y94 h PRO 42 Ca -0.41 -0.20 -0.21 0.00 -0.87 0.00 0.00 66.00 64.32 1y94 h PRO 42 Cb 1.19 -0.16 -0.27 0.00 0.13 0.00 0.00 31.00 31.90 1y94 h PRO 42 CO 0.90 0.87 -0.62 0.08 -0.23 0.00 0.00 178.00 179.00 1y94 s VAL 43 N -5.38 0.00 -0.18 1.56 1.01 -1.26 -1.73 120.40 114.43 1y94 s VAL 43 Ca -0.11 -0.03 -0.22 0.00 0.00 0.00 0.00 61.98 61.61 1y94 s VAL 43 Cb 0.16 -0.13 0.06 0.00 0.00 0.00 0.00 36.38 36.46 1y94 s VAL 43 CO 0.82 -0.02 0.59 0.21 0.00 0.00 0.00 175.10 176.71 1y94 s ASN 44 N -0.01 -0.60 -0.04 3.32 2.47 -0.39 -5.02 114.94 114.66 1y94 s ASN 44 Ca -0.01 1.03 0.06 0.00 0.42 0.00 0.00 52.86 54.36 1y94 s ASN 44 Cb -0.01 1.03 -0.02 0.00 -1.45 0.00 0.00 41.25 40.80 1y94 s ASN 44 CO 0.00 -0.30 -0.22 -0.89 -3.72 0.00 0.00 177.10 171.97 1y94 s THR 45 N -0.10 2.41 -0.09 -5.21 2.01 -1.26 -0.59 115.64 112.81 1y94 s THR 45 Ca -0.03 -0.96 0.01 0.00 0.31 0.00 0.00 61.69 61.02 1y94 s THR 45 Cb -0.04 -1.89 -0.02 0.00 0.01 0.00 0.00 72.50 70.56 1y94 s THR 45 CO 0.03 0.58 -0.13 -0.36 -0.69 0.00 0.00 174.62 174.05 1y94 s PHE 46 N -0.47 2.79 -0.15 4.92 0.08 0.40 -4.96 117.98 120.58 1y94 s PHE 46 Ca 0.06 -0.39 -0.06 0.00 0.12 0.00 0.00 56.93 56.66 1y94 s PHE 46 Cb -0.11 -1.76 -0.04 0.00 -0.57 0.00 0.00 43.02 40.54 1y94 s PHE 46 CO 0.01 -0.01 0.06 0.08 -0.10 0.00 0.00 175.22 175.26 1y94 s VAL 47 N -0.16 4.75 -2.69 -0.44 1.01 -1.26 0.17 120.40 121.79 1y94 s VAL 47 Ca -0.00 -0.06 0.22 0.00 0.00 0.00 0.00 61.98 62.14 1y94 s VAL 47 Cb -0.13 -3.10 0.18 0.00 0.00 0.00 0.00 36.38 33.32 1y94 s VAL 47 CO 0.03 0.51 1.19 1.41 0.00 0.00 0.00 175.10 178.25 1y94 n HIS 48 N 3.03 0.02 -1.74 5.22 -0.00 -0.02 -4.97 115.22 116.76 1y94 n HIS 48 Ca -0.17 -0.01 -0.30 0.00 -0.00 0.00 0.00 57.72 57.24 1y94 n HIS 48 Cb 0.53 -0.00 0.08 0.00 -0.00 0.00 0.00 29.99 30.60 1y94 n HIS 48 CO 0.00 0.00 0.00 -1.21 -0.00 0.00 0.00 176.34 175.13 1y94 s GLU 49 N -1.79 2.19 0.72 -0.41 0.41 -1.26 -4.95 118.70 113.62 1y94 s GLU 49 Ca 0.26 0.41 -0.16 0.00 -0.41 0.00 0.00 54.97 55.07 1y94 s GLU 49 Cb 0.18 -1.95 0.02 0.00 -1.78 0.00 0.00 34.13 30.60 1y94 s GLU 49 CO 0.27 -1.49 1.16 -1.13 -0.49 0.00 0.00 175.26 173.58 1y94 n SER 50 N -3.31 1.23 0.25 -0.19 3.41 -1.26 -4.82 113.62 108.93 1y94 n SER 50 Ca 0.07 0.70 0.08 0.00 -0.26 0.00 0.00 58.87 59.47 1y94 n SER 50 Cb 0.58 -1.49 0.63 0.00 -0.26 0.00 0.00 64.21 63.67 1y94 n SER 50 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 1y94 h LEU 51 N -0.16 0.00 -0.31 1.04 5.85 -1.97 -2.08 115.31 117.68 1y94 h LEU 51 Ca -0.48 0.00 -0.19 0.00 0.84 0.00 0.00 57.88 58.05 1y94 h LEU 51 Cb 1.33 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.36 1y94 h LEU 51 CO 0.49 0.09 -0.57 0.00 -0.34 0.00 0.00 178.44 178.11 1y94 h ALA 52 N 1.91 0.48 -0.38 1.25 0.00 -1.99 -1.08 119.26 119.45 1y94 h ALA 52 Ca -0.00 -0.52 -0.12 0.00 0.00 0.00 0.00 54.91 54.26 1y94 h ALA 52 Cb 0.18 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 1y94 h ALA 52 CO 0.01 0.68 -0.26 -0.44 0.00 0.00 0.00 179.25 179.25 1y94 h ASP 53 N 0.64 0.80 -0.11 0.00 5.19 -1.75 -1.08 116.42 120.12 1y94 h ASP 53 Ca 0.01 -0.31 -0.03 0.00 -0.62 0.00 0.00 57.03 56.08 1y94 h ASP 53 Cb 1.17 -0.22 -0.00 0.00 0.18 0.00 0.00 39.33 40.46 1y94 h ASP 53 CO 0.12 1.02 -0.05 0.58 -3.12 0.00 0.00 179.24 177.80 1y94 h VAL 54 N 0.67 1.32 -0.24 -1.35 2.07 -1.37 -2.70 116.25 114.64 1y94 h VAL 54 Ca 0.09 -1.06 0.03 0.00 0.82 0.00 0.00 66.70 66.57 1y94 h VAL 54 Cb 0.78 1.80 -0.01 0.00 -1.52 0.00 0.00 31.29 32.34 1y94 h VAL 54 CO 0.06 0.30 0.17 0.11 0.02 0.00 0.00 177.57 178.23 1y94 h LYS 55 N -0.13 0.21 0.00 1.57 1.57 -1.14 -0.94 116.57 117.71 1y94 h LYS 55 Ca 0.02 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.77 1y94 h LYS 55 Cb 0.50 -0.05 -0.00 0.00 0.08 0.00 0.00 32.23 32.76 1y94 h LYS 55 CO 0.01 0.14 -0.10 0.00 -0.57 0.00 0.00 179.45 178.94 1y94 h ALA 56 N 1.86 1.66 -0.18 3.86 0.00 -0.86 -2.17 119.26 123.42 1y94 h ALA 56 Ca 0.10 -0.09 0.05 0.00 0.00 0.00 0.00 54.91 54.97 1y94 h ALA 56 Cb 0.13 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 1y94 h ALA 56 CO -0.02 0.12 0.19 0.28 0.00 0.00 0.00 179.25 179.82 1y94 h VAL 57 N 0.00 0.52 0.00 0.00 2.07 -1.04 -1.65 116.25 116.15 1y94 h VAL 57 Ca -0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 1y94 h VAL 57 Cb 0.20 0.85 0.00 0.00 -1.52 0.00 0.00 31.29 30.82 1y94 h VAL 57 CO 0.01 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.60 1y94 n SER 59 N -1.25 1.20 0.00 0.00 3.41 -0.62 -5.04 113.62 111.32 1y94 n SER 59 Ca 0.03 -2.58 0.00 0.00 -0.26 0.00 0.00 58.87 56.06 1y94 n SER 59 Cb 0.04 -0.32 0.00 0.00 -0.26 0.00 0.00 64.21 63.67 1y94 n SER 59 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1y94 n GLN 60 N -0.71 3.82 -1.78 4.33 6.02 0.21 -5.02 117.38 124.25 1y94 n GLN 60 Ca 0.08 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.65 1y94 n GLN 60 Cb 0.68 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.91 1y94 n GLN 60 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 1y94 s LYS 61 N 3.90 3.93 0.09 -1.09 2.20 -1.12 -4.83 119.74 122.83 1y94 s LYS 61 Ca 0.00 2.32 -0.30 0.00 -0.36 0.00 0.00 55.97 57.63 1y94 s LYS 61 Cb 0.00 -4.15 -0.06 0.00 -1.51 0.00 0.00 37.83 32.11 1y94 s LYS 61 CO 0.00 -1.17 1.14 0.21 -0.36 0.00 0.00 175.35 175.17 1y94 s LYS 62 N 4.73 4.50 0.06 4.03 2.20 -1.26 0.85 119.74 134.86 1y94 s LYS 62 Ca 0.86 1.72 -0.07 0.00 -0.36 0.00 0.00 55.97 58.11 1y94 s LYS 62 Cb -0.37 -3.33 -0.01 0.00 -1.51 0.00 0.00 37.83 32.61 1y94 s LYS 62 CO 0.37 -0.12 0.15 0.14 -0.36 0.00 0.00 175.35 175.52 1y94 s VAL 63 N 0.61 0.14 0.23 4.02 -7.23 -0.36 -4.86 120.40 112.95 1y94 s VAL 63 Ca 0.55 -1.18 -0.30 0.00 -1.81 0.00 0.00 61.98 59.24 1y94 s VAL 63 Cb -0.29 -1.19 -0.09 0.00 0.56 0.00 0.00 36.38 35.38 1y94 s VAL 63 CO 0.31 -0.65 1.00 -0.89 -0.31 0.00 0.00 175.10 174.56 1y94 s THR 64 N -3.38 3.96 0.70 5.32 2.01 -1.26 -3.29 115.64 119.69 1y94 s THR 64 Ca 0.01 1.89 -0.12 0.00 0.31 0.00 0.00 61.69 63.79 1y94 s THR 64 Cb 0.03 -4.21 0.01 0.00 0.01 0.00 0.00 72.50 68.35 1y94 s THR 64 CO -0.08 0.42 1.07 0.00 -0.69 0.00 0.00 174.62 175.34 1y94 h LYS 66 N -0.59 0.00 -0.68 0.00 1.57 -1.90 -1.75 116.57 113.23 1y94 h LYS 66 Ca -0.44 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.34 1y94 h LYS 66 Cb 1.22 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1y94 h LYS 66 CO 0.55 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 179.03 1y94 n ASP 67 N -3.78 3.69 0.00 0.86 5.75 -1.26 -4.95 116.55 116.86 1y94 n ASP 67 Ca 0.02 -2.03 0.00 0.00 -0.01 0.00 0.00 54.79 52.78 1y94 n ASP 67 Cb 0.36 -0.46 0.00 0.00 -1.03 0.00 0.00 41.12 39.99 1y94 n ASP 67 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1y94 n GLY 68 N 1.55 2.67 3.75 6.12 0.00 -0.66 -5.03 105.19 113.60 1y94 n GLY 68 Ca 0.23 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.92 1y94 n GLY 68 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1y94 s GLN 69 N -0.54 2.53 -0.51 1.61 -0.21 -1.26 -4.75 119.66 116.53 1y94 s GLN 69 Ca 0.00 1.51 0.04 0.00 0.02 0.00 0.00 55.36 56.93 1y94 s GLN 69 Cb 0.00 -1.91 0.41 0.00 1.00 0.00 0.00 33.01 32.51 1y94 s GLN 69 CO 0.00 -1.49 1.25 0.25 -2.12 0.00 0.00 175.29 173.19 1y94 n THR 70 N -2.58 2.58 -2.27 -0.19 -2.24 -1.26 -1.36 114.28 106.96 1y94 n THR 70 Ca 0.11 -4.85 0.02 0.00 -2.27 0.00 0.00 64.05 57.06 1y94 n THR 70 Cb 0.51 -1.27 0.07 0.00 -2.10 0.00 0.00 70.33 67.55 1y94 n THR 70 CO 0.00 0.00 0.00 -0.46 -0.57 0.00 0.00 175.07 174.04 1y94 n ASN 71 N -0.49 1.54 -4.87 3.42 6.94 -1.26 -5.01 115.26 115.53 1y94 n ASN 71 Ca 0.41 -2.63 -0.29 0.00 -0.02 0.00 0.00 54.58 52.05 1y94 n ASN 71 Cb 0.59 -0.39 -0.05 0.00 -2.36 0.00 0.00 39.78 37.57 1y94 n ASN 71 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1y94 s TYR 73 N -1.56 0.15 -0.13 0.00 1.51 0.52 -1.23 117.35 116.63 1y94 s TYR 73 Ca 0.33 -0.31 -0.02 0.00 -1.01 0.00 0.00 57.07 56.06 1y94 s TYR 73 Cb -0.12 -0.11 -0.02 0.00 -0.11 0.00 0.00 41.96 41.59 1y94 s TYR 73 CO 0.26 -0.11 -0.07 -1.14 -1.11 0.00 0.00 175.55 173.37 1y94 s GLN 74 N -0.87 3.40 0.34 -0.62 0.74 0.25 -0.96 119.66 121.93 1y94 s GLN 74 Ca -0.10 -0.58 -0.29 0.00 0.05 0.00 0.00 55.36 54.45 1y94 s GLN 74 Cb -0.06 -2.76 -0.10 0.00 1.10 0.00 0.00 33.01 31.18 1y94 s GLN 74 CO -0.01 0.32 1.34 -1.54 -0.55 0.00 0.00 175.29 174.86 1y94 s SER 75 N 0.11 6.69 0.28 6.67 1.04 -0.27 -2.77 113.70 125.45 1y94 s SER 75 Ca -0.03 2.76 -0.01 0.00 0.48 0.00 0.00 55.95 59.15 1y94 s SER 75 Cb -0.14 -2.65 0.41 0.00 0.10 0.00 0.00 66.02 63.73 1y94 s SER 75 CO 0.03 -0.60 1.81 0.07 0.98 0.00 0.00 173.24 175.54 1y94 h LYS 76 N 3.34 0.78 -6.03 4.02 2.10 -1.94 -3.43 116.57 115.40 1y94 h LYS 76 Ca -0.49 -0.17 -0.56 0.00 -2.00 0.00 0.00 60.65 57.43 1y94 h LYS 76 Cb 1.23 -0.11 -0.08 0.00 -0.90 0.00 0.00 32.23 32.36 1y94 h LYS 76 CO 0.65 0.74 -0.54 -1.12 -2.00 0.00 0.00 179.45 177.18 1y94 s SER 77 N -6.61 4.52 0.69 7.07 0.01 -1.26 -5.08 113.70 113.05 1y94 s SER 77 Ca -0.09 -0.89 -0.11 0.00 1.31 0.00 0.00 55.95 56.16 1y94 s SER 77 Cb 0.15 -0.62 0.01 0.00 0.21 0.00 0.00 66.02 65.77 1y94 s SER 77 CO 0.80 -0.35 1.06 0.42 0.41 0.00 0.00 173.24 175.57 1y94 s THR 78 N -2.49 4.02 0.05 1.44 -4.23 -1.26 -4.51 115.64 108.67 1y94 s THR 78 Ca 0.38 0.66 0.01 0.00 -1.18 0.00 0.00 61.69 61.56 1y94 s THR 78 Cb -0.00 -3.44 -0.03 0.00 1.34 0.00 0.00 72.50 70.37 1y94 s THR 78 CO 0.22 -0.86 -0.06 -0.04 -0.54 0.00 0.00 174.62 173.35 1y94 s MET 79 N -5.08 0.57 -0.11 3.99 -1.94 0.22 -4.87 119.30 112.08 1y94 s MET 79 Ca 0.58 -0.94 -0.27 0.00 -1.71 0.00 0.00 55.69 53.35 1y94 s MET 79 Cb -0.14 -0.09 -0.02 0.00 2.01 0.00 0.00 34.83 36.59 1y94 s MET 79 CO 0.55 -0.02 0.87 1.03 -0.01 0.00 0.00 175.02 177.44 1y94 s ARG 80 N -2.50 4.39 0.09 2.03 3.00 -1.26 -2.00 118.95 122.69 1y94 s ARG 80 Ca -0.03 1.14 -0.00 0.00 0.00 0.00 0.00 55.73 56.84 1y94 s ARG 80 Cb -0.03 -3.53 -0.04 0.00 0.00 0.00 0.00 34.95 31.35 1y94 s ARG 80 CO -0.03 -0.22 -0.02 0.96 0.00 0.00 0.00 175.30 175.99 1y94 s ILE 81 N 1.73 0.36 -0.16 1.52 -4.36 -0.31 -0.84 121.20 119.15 1y94 s ILE 81 Ca 0.42 -1.87 0.01 0.00 -0.26 0.00 0.00 60.65 58.95 1y94 s ILE 81 Cb -0.18 -1.70 0.01 0.00 1.25 0.00 0.00 42.46 41.83 1y94 s ILE 81 CO 0.17 -0.83 -0.18 -0.89 0.24 0.00 0.00 174.94 173.45 1y94 s THR 82 N -3.84 2.39 -0.12 8.37 2.01 0.13 -1.91 115.64 122.66 1y94 s THR 82 Ca 0.13 -0.86 -0.15 0.00 0.31 0.00 0.00 61.69 61.12 1y94 s THR 82 Cb 0.07 -1.99 -0.05 0.00 0.01 0.00 0.00 72.50 70.54 1y94 s THR 82 CO -0.05 0.53 0.35 -0.62 -0.69 0.00 0.00 174.62 174.13 1y94 s ASP 83 N 0.91 6.56 -0.20 3.53 2.15 0.10 -0.45 116.67 129.27 1y94 s ASP 83 Ca -0.04 0.66 0.01 0.00 0.43 0.00 0.00 52.55 53.61 1y94 s ASP 83 Cb -0.15 -2.21 0.04 0.00 -0.30 0.00 0.00 42.92 40.29 1y94 s ASP 83 CO -0.03 0.13 -0.14 0.00 -0.17 0.00 0.00 175.17 174.97 1y94 s ARG 85 N 1.33 1.32 0.35 0.00 0.52 -1.11 -1.27 118.95 120.08 1y94 s ARG 85 Ca 0.00 -0.30 -0.26 0.00 -0.52 0.00 0.00 55.73 54.65 1y94 s ARG 85 Cb -0.15 -1.15 -0.13 0.00 0.52 0.00 0.00 34.95 34.04 1y94 s ARG 85 CO -0.09 0.01 0.85 0.39 0.02 0.00 0.00 175.30 176.48 1y94 n GLU 86 N 3.80 1.04 -1.86 3.54 1.02 -0.70 -0.57 120.64 126.91 1y94 n GLU 86 Ca -0.23 0.37 -0.31 0.00 -0.02 0.00 0.00 57.16 56.97 1y94 n GLU 86 Cb 0.52 -1.74 0.03 0.00 -0.02 0.00 0.00 31.44 30.23 1y94 n GLU 86 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 1y94 s THR 87 N -1.21 4.11 -2.00 2.62 -4.23 -0.19 -4.72 115.64 110.02 1y94 s THR 87 Ca 0.61 0.68 0.05 0.00 -1.18 0.00 0.00 61.69 61.86 1y94 s THR 87 Cb -0.66 -3.66 0.15 0.00 1.34 0.00 0.00 72.50 69.67 1y94 s THR 87 CO 0.58 -0.89 0.70 0.61 -0.54 0.00 0.00 174.62 175.08 1y94 n GLY 88 N -2.82 -0.36 0.00 3.99 0.00 -1.26 -2.55 105.19 102.19 1y94 n GLY 88 Ca 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1y94 n GLY 88 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1y94 n SER 89 N -0.72 0.60 -4.67 1.61 7.64 -1.26 -5.07 113.62 111.75 1y94 n SER 89 Ca 0.04 -1.09 -0.42 0.00 1.01 0.00 0.00 58.87 58.41 1y94 n SER 89 Cb 0.02 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.19 1y94 n SER 89 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1y94 s SER 90 N -0.09 6.80 -0.08 6.43 0.15 -1.06 -4.95 113.70 120.91 1y94 s SER 90 Ca 0.00 2.02 0.01 0.00 0.70 0.00 0.00 55.95 58.68 1y94 s SER 90 Cb 0.00 -2.54 0.02 0.00 -1.71 0.00 0.00 66.02 61.79 1y94 s SER 90 CO 0.00 -0.83 -0.11 -0.75 1.20 0.00 0.00 173.24 172.75 1y94 s LYS 91 N 3.53 1.66 0.50 5.44 2.20 -0.94 -4.81 119.74 127.31 1y94 s LYS 91 Ca 0.65 -0.37 -0.23 0.00 -0.36 0.00 0.00 55.97 55.66 1y94 s LYS 91 Cb -0.29 -1.47 -0.07 0.00 -1.51 0.00 0.00 37.83 34.49 1y94 s LYS 91 CO 0.24 -0.06 1.25 0.98 -0.36 0.00 0.00 175.35 177.39 1y94 n TYR 92 N 4.16 1.95 -1.13 4.03 9.36 -1.26 0.26 117.16 134.52 1y94 n TYR 92 Ca -0.20 0.46 -0.27 0.00 3.32 0.00 0.00 57.90 61.22 1y94 n TYR 92 Cb 0.51 -2.33 0.06 0.00 -0.63 0.00 0.00 39.34 36.96 1y94 n TYR 92 CO 0.00 0.00 0.00 -0.35 0.22 0.00 0.00 176.86 176.73 1y94 n PRO 93 N -0.53 2.30 -3.42 2.98 -0.04 -1.26 -4.94 135.00 130.10 1y94 n PRO 93 Ca 0.09 -2.53 -0.26 0.00 -0.04 0.00 0.00 63.50 60.76 1y94 n PRO 93 Cb 0.43 -1.99 -0.09 0.00 -0.04 0.00 0.00 33.50 31.81 1y94 n PRO 93 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1y94 n ASN 94 N -0.37 1.98 -4.77 3.54 4.13 0.14 -5.09 115.26 114.82 1y94 n ASN 94 Ca 0.48 -3.04 -0.38 0.00 1.68 0.00 0.00 54.58 53.32 1y94 n ASN 94 Cb 0.64 -0.66 -0.03 0.00 -1.54 0.00 0.00 39.78 38.19 1y94 n ASN 94 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1y94 s ALA 96 N -1.40 0.27 0.12 0.00 0.00 -1.26 -4.92 121.76 114.57 1y94 s ALA 96 Ca 0.54 0.10 0.07 0.00 0.00 0.00 0.00 51.96 52.67 1y94 s ALA 96 Cb -0.29 -0.23 -0.04 0.00 0.00 0.00 0.00 23.12 22.55 1y94 s ALA 96 CO 0.37 -0.03 -0.17 0.71 0.00 0.00 0.00 175.76 176.64 1y94 s TYR 97 N 0.70 1.59 -0.22 0.00 2.02 -1.26 -1.02 117.35 119.15 1y94 s TYR 97 Ca -0.07 -0.48 -0.09 0.00 -0.37 0.00 0.00 57.07 56.06 1y94 s TYR 97 Cb -0.10 -0.84 -0.04 0.00 -0.40 0.00 0.00 41.96 40.58 1y94 s TYR 97 CO -0.01 0.20 0.11 0.21 -1.57 0.00 0.00 175.55 174.49 1y94 s LYS 98 N -2.40 3.98 -0.13 -0.62 2.20 0.26 -4.69 119.74 118.35 1y94 s LYS 98 Ca 0.09 -0.33 -0.18 0.00 -0.36 0.00 0.00 55.97 55.19 1y94 s LYS 98 Cb -0.07 -3.39 -0.04 0.00 -1.51 0.00 0.00 37.83 32.82 1y94 s LYS 98 CO 0.04 0.10 0.46 0.99 -0.36 0.00 0.00 175.35 176.59 1y94 s THR 99 N 0.89 5.20 -0.16 3.43 2.01 -1.26 -2.77 115.64 122.97 1y94 s THR 99 Ca 0.06 0.91 -0.02 0.00 0.31 0.00 0.00 61.69 62.95 1y94 s THR 99 Cb -0.13 -3.80 0.05 0.00 0.01 0.00 0.00 72.50 68.63 1y94 s THR 99 CO 0.03 0.33 0.02 -0.89 -0.69 0.00 0.00 174.62 173.41 1y94 s THR 100 N 0.66 0.54 -0.26 -0.82 2.01 -0.55 -4.99 115.64 112.23 1y94 s THR 100 Ca 0.25 -0.41 -0.14 0.00 0.31 0.00 0.00 61.69 61.70 1y94 s THR 100 Cb -0.15 -0.94 -0.04 0.00 0.01 0.00 0.00 72.50 71.38 1y94 s THR 100 CO 0.10 -0.07 0.33 -1.10 -0.69 0.00 0.00 174.62 173.19 1y94 s GLN 101 N 1.86 4.03 0.32 4.92 -0.21 -1.26 0.00 119.66 129.33 1y94 s GLN 101 Ca 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 55.36 55.37 1y94 s GLN 101 Cb -0.16 -3.63 -0.01 0.00 1.00 0.00 0.00 33.01 30.21 1y94 s GLN 101 CO -0.07 -0.20 0.38 0.14 -2.12 0.00 0.00 175.29 173.41 1y94 s VAL 102 N 1.84 0.00 -0.10 1.09 -7.23 -0.80 -5.02 120.40 110.18 1y94 s VAL 102 Ca 0.14 -1.75 0.01 0.00 -1.81 0.00 0.00 61.98 58.57 1y94 s VAL 102 Cb -0.15 -2.56 0.02 0.00 0.56 0.00 0.00 36.38 34.24 1y94 s VAL 102 CO 0.09 0.00 -0.13 -1.61 -0.31 0.00 0.00 175.10 173.15 1y94 s GLU 103 N -3.34 1.91 0.24 4.82 2.02 -1.26 -1.16 118.70 121.94 1y94 s GLU 103 Ca 0.34 -0.45 -0.16 0.00 0.02 0.00 0.00 54.97 54.73 1y94 s GLU 103 Cb 0.01 -1.69 0.01 0.00 0.10 0.00 0.00 34.13 32.56 1y94 s GLU 103 CO 0.21 -0.09 0.54 0.15 0.02 0.00 0.00 175.26 176.09 1y94 s LYS 104 N 1.08 1.57 0.41 1.61 1.02 -0.85 -4.82 119.74 119.76 1y94 s LYS 104 Ca -0.06 -1.11 -0.22 0.00 0.02 0.00 0.00 55.97 54.60 1y94 s LYS 104 Cb -0.15 0.51 -0.11 0.00 -0.52 0.00 0.00 37.83 37.57 1y94 s LYS 104 CO -0.02 -0.67 0.96 -1.01 -0.92 0.00 0.00 175.35 173.68 1y94 s HIS 105 N -3.97 3.36 0.18 3.18 3.76 -0.04 -0.61 115.29 121.16 1y94 s HIS 105 Ca 0.17 1.64 0.09 0.00 -0.15 0.00 0.00 55.06 56.81 1y94 s HIS 105 Cb -0.02 -2.88 -0.04 0.00 1.11 0.00 0.00 32.58 30.74 1y94 s HIS 105 CO 0.06 -0.10 -0.12 0.96 -0.85 0.00 0.00 174.74 174.69 1y94 s ILE 106 N -2.05 3.04 -0.12 0.60 -4.36 -1.26 -0.44 121.20 116.60 1y94 s ILE 106 Ca 0.60 -1.71 0.02 0.00 -0.26 0.00 0.00 60.65 59.30 1y94 s ILE 106 Cb -0.12 -2.49 0.01 0.00 1.25 0.00 0.00 42.46 41.12 1y94 s ILE 106 CO 0.16 -0.10 -0.17 -0.63 0.24 0.00 0.00 174.94 174.44 1y94 s ILE 107 N -1.67 1.66 0.14 8.37 1.01 0.22 -1.12 121.20 129.82 1y94 s ILE 107 Ca 0.24 -0.73 0.06 0.00 0.00 0.00 0.00 60.65 60.21 1y94 s ILE 107 Cb -0.09 -1.51 -0.04 0.00 0.01 0.00 0.00 42.46 40.83 1y94 s ILE 107 CO 0.14 0.47 -0.13 0.68 0.00 0.00 0.00 174.94 176.10 1y94 s VAL 108 N 1.01 1.37 0.01 2.92 -7.23 -0.13 -0.78 120.40 117.56 1y94 s VAL 108 Ca -0.05 -1.87 -0.12 0.00 -1.81 0.00 0.00 61.98 58.13 1y94 s VAL 108 Cb -0.15 -1.68 -0.05 0.00 0.56 0.00 0.00 36.38 35.05 1y94 s VAL 108 CO -0.03 -0.51 0.36 0.00 -0.31 0.00 0.00 175.10 174.61 1y94 s ALA 109 N -2.51 3.74 -0.04 1.32 0.00 -0.12 -0.35 121.76 123.79 1y94 s ALA 109 Ca 0.13 -0.34 0.06 0.00 0.00 0.00 0.00 51.96 51.81 1y94 s ALA 109 Cb -0.03 -2.28 -0.02 0.00 0.00 0.00 0.00 23.12 20.79 1y94 s ALA 109 CO 0.03 0.54 -0.22 0.00 0.00 0.00 0.00 175.76 176.10 1y94 s GLY 111 N -0.51 0.70 0.00 0.00 0.00 -0.23 -4.84 107.32 102.43 1y94 s GLY 111 Ca 0.07 -0.97 0.00 0.00 0.00 0.00 0.00 44.72 43.82 1y94 s GLY 111 CO 0.01 -0.52 0.00 0.61 0.00 0.00 0.00 173.10 173.20 1y94 n GLY 112 N -0.54 -1.93 3.18 0.20 0.00 -1.26 -1.51 105.19 103.33 1y94 n GLY 112 Ca -0.05 -1.49 -0.05 0.00 0.00 0.00 0.00 46.02 44.43 1y94 n GLY 112 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1y94 s LYS 113 N 0.00 0.42 0.90 1.61 1.02 -1.26 -3.58 119.74 118.84 1y94 s LYS 113 Ca 0.00 0.92 -0.13 0.00 0.02 0.00 0.00 55.97 56.78 1y94 s LYS 113 Cb 0.00 0.19 0.04 0.00 -0.52 0.00 0.00 37.83 37.54 1y94 s LYS 113 CO 0.00 -0.45 0.61 -0.35 -0.92 0.00 0.00 175.35 174.24 1y94 n PRO 114 N 5.40 -0.17 -2.47 -1.68 -0.04 -1.26 -5.06 135.00 129.72 1y94 n PRO 114 Ca -0.06 0.00 -0.43 0.00 -0.04 0.00 0.00 63.50 62.98 1y94 n PRO 114 Cb 0.50 -1.98 -0.02 0.00 -0.04 0.00 0.00 33.50 31.95 1y94 n PRO 114 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1y94 s SER 115 N -2.02 6.77 0.13 3.54 0.15 -1.23 -4.88 113.70 116.15 1y94 s SER 115 Ca 0.61 1.25 0.02 0.00 0.70 0.00 0.00 55.95 58.53 1y94 s SER 115 Cb -0.24 -2.54 -0.04 0.00 -1.71 0.00 0.00 66.02 61.48 1y94 s SER 115 CO 0.63 -0.99 -0.04 0.68 1.20 0.00 0.00 173.24 174.72 1y94 s VAL 116 N 4.08 0.68 0.07 4.45 -7.23 -0.57 -4.82 120.40 117.06 1y94 s VAL 116 Ca 0.54 -1.95 -0.34 0.00 -1.81 0.00 0.00 61.98 58.42 1y94 s VAL 116 Cb -0.16 -1.85 -0.13 0.00 0.56 0.00 0.00 36.38 34.80 1y94 s VAL 116 CO 0.20 -0.72 1.72 -2.65 -0.31 0.00 0.00 175.10 173.34 1y94 n PRO 117 N -0.12 2.25 0.00 4.82 -0.02 -1.26 -1.07 135.00 139.60 1y94 n PRO 117 Ca -0.10 0.82 0.00 0.00 -2.02 0.00 0.00 63.50 62.20 1y94 n PRO 117 Cb 0.62 -2.63 0.00 0.00 -0.02 0.00 0.00 33.50 31.47 1y94 n PRO 117 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 1y94 n VAL 118 N 4.19 0.13 -3.64 -1.45 0.24 -0.14 -4.88 118.33 112.78 1y94 n VAL 118 Ca 0.19 -0.43 -0.06 0.00 -2.04 0.00 0.00 64.34 62.00 1y94 n VAL 118 Cb 0.30 1.16 -0.07 0.00 -1.47 0.00 0.00 33.84 33.77 1y94 n VAL 118 CO 0.00 0.00 0.00 -2.28 -2.14 0.00 0.00 176.83 172.41 1y94 s HIS 119 N -0.13 -0.46 -0.37 6.34 5.65 -1.21 -4.96 115.29 120.15 1y94 s HIS 119 Ca 0.00 1.04 -0.18 0.00 0.25 0.00 0.00 55.06 56.18 1y94 s HIS 119 Cb 0.00 0.37 0.00 0.00 -1.18 0.00 0.00 32.58 31.77 1y94 s HIS 119 CO 0.00 -0.22 0.48 0.12 -0.65 0.00 0.00 174.74 174.47 1y94 s PHE 120 N 0.54 3.17 -0.15 3.88 2.19 -1.26 -0.94 117.98 125.41 1y94 s PHE 120 Ca -0.00 0.01 -0.16 0.00 0.33 0.00 0.00 56.93 57.12 1y94 s PHE 120 Cb -0.05 -2.92 -0.23 0.00 -1.31 0.00 0.00 43.02 38.52 1y94 s PHE 120 CO -0.10 -0.58 0.35 0.22 1.83 0.00 0.00 175.22 176.94 1y94 h ASP 121 N 8.55 0.22 -5.81 6.13 3.58 -1.30 -3.48 116.42 124.31 1y94 h ASP 121 Ca -0.28 -0.74 0.34 0.00 0.42 0.00 0.00 57.03 56.77 1y94 h ASP 121 Cb 1.12 -0.07 -0.12 0.00 1.72 0.00 0.00 39.33 41.98 1y94 h ASP 121 CO 0.77 1.62 0.86 0.00 -2.88 0.00 0.00 179.24 179.61 1y94 s ALA 122 N -2.45 -2.29 0.07 -0.78 0.00 -0.98 -4.89 121.76 110.45 1y94 s ALA 122 Ca -0.25 0.68 0.07 0.00 0.00 0.00 0.00 51.96 52.47 1y94 s ALA 122 Cb 0.06 0.38 -0.03 0.00 0.00 0.00 0.00 23.12 23.52 1y94 s ALA 122 CO 0.69 -1.06 -0.20 -1.54 0.00 0.00 0.00 175.76 173.65 1y94 s SER 123 N -3.04 2.36 0.00 0.00 1.04 -1.26 0.71 113.70 113.51 1y94 s SER 123 Ca 0.15 -0.59 0.00 0.00 0.48 0.00 0.00 55.95 55.99 1y94 s SER 123 Cb 0.05 -0.16 0.00 0.00 0.10 0.00 0.00 66.02 66.01 1y94 s SER 123 CO -0.04 0.09 0.04 0.55 0.98 0.00 0.00 173.24 174.86