FMO DATABASE

FMODB ID: LZ8R9

Calculation Name: 1YAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YAC

Chain ID: A

ChEMBL ID:

UniProt ID: P21367

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2283968.878403
FMO2-HF: Nuclear repulsion	2205745.945117
FMO2-HF: Total energy	-78222.933286
FMO2-MP2: Total energy	-78453.262425

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.217	1.129	0.001	-0.47	-0.876	0.002

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	PRO	0	0.028	0.013	3.782	0.379	1.725	0.001	-0.470	-0.876	0.002
4	A	5	TYR	0	-0.051	-0.047	5.519	0.390	0.390	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.000	0.001	8.323	0.016	0.016	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.962	0.994	11.360	0.274	0.274	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.024	0.012	14.058	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.825	-0.904	17.455	-0.228	-0.228	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.958	0.982	19.231	0.106	0.106	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.014	-0.003	22.006	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.857	-0.936	19.510	-0.329	-0.329	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.011	0.022	21.084	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.051	0.028	22.905	0.020	0.020	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.033	-0.016	25.305	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.010	-0.011	27.100	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.024	-0.015	29.084	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.011	-0.024	30.258	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.686	-0.809	32.913	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.015	0.032	31.433	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.040	-0.048	36.582	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.013	-0.013	40.219	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.030	0.026	43.023	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.001	0.005	37.914	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.010	0.005	36.957	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	SER	0	-0.089	-0.038	39.349	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.039	-0.033	38.383	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.074	-0.010	34.318	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.897	0.942	36.042	0.018	0.018	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.802	-0.880	30.456	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.019	0.006	29.272	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.821	-0.894	33.567	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	PRO	0	0.072	0.006	36.328	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.896	-0.925	38.320	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.835	0.896	31.534	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.001	-0.005	31.514	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.925	0.961	34.280	0.021	0.021	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.020	-0.009	32.944	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	ASN	0	-0.007	-0.017	29.506	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.010	0.015	31.049	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.042	-0.030	32.945	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.019	0.009	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.013	-0.003	26.802	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.034	0.019	29.893	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.789	-0.885	32.838	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.045	-0.017	25.959	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.002	0.011	28.969	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.849	0.922	29.940	0.067	0.067	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.107	-0.066	28.838	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.048	-0.035	26.016	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.088	-0.034	28.635	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.018	0.022	25.313	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.001	0.006	27.554	0.010	0.010	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.020	-0.019	29.265	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.019	0.001	30.263	0.004	0.004	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.001	0.013	32.879	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.051	-0.031	33.863	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.017	-0.029	36.663	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.013	0.013	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.028	0.011	39.963	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.775	-0.857	42.979	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.065	-0.013	44.545	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.044	0.009	47.523	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.017	-0.017	46.080	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.000	-0.003	41.620	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.026	0.026	43.123	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.034	0.019	43.654	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.031	0.011	37.401	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.019	-0.006	38.600	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.016	-0.015	41.058	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.833	-0.908	39.653	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.044	0.023	34.964	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.898	0.955	38.528	0.050	0.050	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.024	-0.009	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.023	-0.008	35.894	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.053	-0.033	33.233	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.001	0.006	38.522	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.906	-0.955	39.376	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.065	-0.012	35.913	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	80	PRO	0	-0.003	-0.004	34.630	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.020	-0.046	36.962	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.025	-0.010	35.635	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.030	0.038	38.914	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.715	0.812	35.743	0.087	0.087	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.014	-0.025	40.566	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.007	-0.010	41.678	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.045	-0.021	36.747	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.044	0.033	34.558	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.039	0.006	29.733	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.011	-0.008	31.731	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	TRP	0	-0.012	-0.027	26.062	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.834	-0.902	31.281	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.083	-0.030	34.285	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.858	-0.945	35.158	-0.113	-0.113	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.873	-0.926	35.615	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.013	-0.012	29.984	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.055	0.032	29.726	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.851	0.920	31.015	0.099	0.099	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.003	0.005	32.548	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.024	-0.004	27.066	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.835	0.895	27.076	0.196	0.196	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.047	-0.011	28.735	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.063	-0.035	27.444	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.010	-0.002	26.646	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.714	0.854	23.363	0.220	0.220	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.870	0.929	15.805	0.570	0.570	0.000	0.000	0.000	0.000
106	A	107	GLN	0	-0.011	-0.014	15.759	0.026	0.026	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.013	0.011	20.140	0.036	0.036	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.006	0.003	21.831	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.008	-0.009	23.557	0.014	0.014	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.012	0.009	25.332	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.053	0.005	28.088	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.075	-0.015	31.127	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.022	0.008	32.786	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.052	-0.018	26.634	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.771	-0.877	27.906	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.055	-0.023	28.985	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	CYS	0	-0.036	-0.027	30.278	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.000	0.029	25.461	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.024	-0.016	25.028	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.046	-0.015	25.442	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.049	0.033	26.918	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.001	0.004	22.377	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.021	-0.023	21.408	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.014	0.010	23.060	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.022	0.012	23.349	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.029	-0.016	17.824	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.999	-0.985	20.044	-0.248	-0.248	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.832	-0.889	22.172	-0.226	-0.226	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.016	0.009	19.131	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.049	-0.025	18.642	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.887	-0.923	15.361	-0.647	-0.647	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.005	-0.007	17.527	0.047	0.047	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.016	-0.016	15.373	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.020	0.006	19.534	0.019	0.019	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.012	0.007	21.595	0.010	0.010	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.049	-0.040	21.974	0.013	0.013	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.809	-0.900	24.767	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.018	0.012	27.372	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.006	-0.013	27.100	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.013	0.020	29.478	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.066	-0.067	30.161	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.052	0.029	33.107	0.006	0.006	0.000	0.000	0.000	0.000
143	A	144	ASN	0	0.000	-0.009	33.413	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.764	-0.893	29.718	0.010	0.010	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.008	0.015	28.836	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.015	-0.008	29.033	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.810	0.882	26.253	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	HIS	0	-0.017	-0.013	24.685	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.005	-0.007	23.919	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.002	0.006	24.357	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.003	-0.016	21.056	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.899	-0.936	19.799	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.956	0.975	19.504	0.091	0.091	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.017	-0.004	20.309	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.017	0.009	14.870	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.120	-0.045	15.211	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.025	-0.014	16.011	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.001	0.004	13.845	-0.048	-0.048	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.029	-0.003	14.734	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.058	-0.031	12.319	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.036	-0.016	15.816	0.021	0.021	0.000	0.000	0.000	0.000
162	A	163	MET	0	0.012	0.014	16.694	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.005	0.006	19.669	0.004	0.004	0.000	0.000	0.000	0.000
164	A	165	TRP	0	0.035	-0.006	22.567	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.011	0.017	23.457	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.045	0.024	20.397	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.013	0.000	20.218	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.007	-0.001	21.623	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.045	-0.025	20.887	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.832	-0.887	14.993	-0.180	-0.180	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.009	0.005	18.970	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.021	0.007	21.665	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.734	0.860	17.363	0.196	0.196	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.847	-0.916	21.026	0.019	0.019	0.000	0.000	0.000	0.000
175	A	176	TRP	0	0.061	0.030	23.906	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.830	0.866	24.591	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.077	-0.022	24.316	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.794	-0.883	28.702	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.015	0.004	30.613	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.049	0.021	31.944	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.035	0.030	33.229	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.002	0.006	26.150	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.002	-0.006	30.527	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.025	-0.018	32.703	0.004	0.004	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.017	0.006	28.897	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.000	-0.026	25.740	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	SER	0	0.016	0.011	31.653	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.033	-0.024	35.239	0.005	0.005	0.000	0.000	0.000	0.000
189	A	190	HIS	1	0.779	0.881	32.288	0.025	0.025	0.000	0.000	0.000	0.000
190	A	191	ILE	0	0.028	0.034	28.775	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.036	0.014	33.205	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.885	-0.942	32.946	0.030	0.030	0.000	0.000	0.000	0.000
193	A	194	TYR	0	0.016	-0.005	30.024	0.004	0.004	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.927	0.953	33.635	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.009	0.004	36.970	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.016	-0.004	32.824	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.012	0.001	35.274	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.007	0.012	37.707	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.026	-0.018	39.900	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	TYR	0	-0.019	-0.006	37.449	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.870	-0.938	39.920	0.011	0.011	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.119	-0.065	42.035	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.062	-0.021	42.094	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.107	-0.044	40.447	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)