FMO DATABASE

FMODB ID: 8991Y

Calculation Name: 3LYK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LYK

Chain ID: A

ChEMBL ID:

UniProt ID: P45207

Base Structure: X-ray

Registration Date: 2023-09-21

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2224879.953781
FMO2-HF: Nuclear repulsion	2146549.94351
FMO2-HF: Total energy	-78330.010271
FMO2-MP2: Total energy	-78555.712483

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:10:VAL)

Summations of interaction energy for fragment #1(A:10:VAL)

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.
-7.927	-3.913	0.254	-1.546	-2.722	-0.002

Interaction energy analysis for fragmet #1(A:10:VAL)

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 : -0.005

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	12	THR	0	0.008	-0.002	2.954	-2.373	0.447	0.215	-1.237	-1.798	-0.002
4	A	13	LEU	0	-0.034	-0.015	4.607	0.333	0.355	-0.001	-0.005	-0.016	0.000
5	A	14	PHE	0	0.012	0.023	7.581	0.137	0.137	0.000	0.000	0.000	0.000
6	A	15	SER	0	0.021	-0.034	10.539	0.105	0.105	0.000	0.000	0.000	0.000
7	A	16	ASN	0	0.031	-0.017	13.593	0.048	0.048	0.000	0.000	0.000	0.000
8	A	17	LYS	1	0.866	0.919	17.023	0.275	0.275	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.878	-0.928	18.637	-0.226	-0.226	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.761	-0.868	18.949	-0.391	-0.391	0.000	0.000	0.000	0.000
11	A	20	ILE	0	-0.009	-0.008	20.142	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.058	-0.055	19.656	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	22	CYS	0	-0.071	-0.006	16.100	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.016	0.007	16.484	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	24	GLN	0	0.017	0.001	18.652	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.013	0.006	13.182	0.010	0.010	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.884	0.951	13.501	0.541	0.541	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.002	0.006	15.375	0.035	0.035	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.006	0.000	15.965	0.032	0.032	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.020	-0.019	10.295	0.020	0.020	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.009	0.020	13.646	0.053	0.053	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.838	-0.872	15.710	-0.107	-0.107	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.711	0.848	14.017	0.296	0.296	0.000	0.000	0.000	0.000
24	A	33	GLY	0	-0.013	0.010	14.164	0.040	0.040	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.064	-0.026	9.038	0.083	0.083	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.018	-0.016	7.023	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.022	-0.022	5.562	-0.222	-0.222	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.885	-0.916	4.247	-2.143	-1.838	0.000	-0.032	-0.273	0.000
29	A	38	ASN	0	-0.010	-0.025	5.923	-0.316	-0.316	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.014	0.009	7.943	0.137	0.137	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.845	-0.931	9.736	-0.465	-0.465	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.016	0.002	13.112	0.006	0.006	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.841	-0.915	15.469	-0.258	-0.258	0.000	0.000	0.000	0.000
34	A	43	LEU	0	-0.008	-0.019	18.797	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.096	-0.053	20.737	0.008	0.008	0.000	0.000	0.000	0.000
36	A	45	ALA	0	-0.054	-0.026	21.165	0.023	0.023	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.013	0.012	17.373	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	47	PRO	0	-0.005	0.006	13.498	0.035	0.035	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.888	-0.966	15.507	-0.395	-0.395	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.867	-0.945	10.036	-0.896	-0.896	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.032	-0.003	11.182	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	51	MET	0	-0.028	-0.006	12.485	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.982	-0.988	13.303	-0.485	-0.485	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.070	-0.024	8.120	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	54	ASN	0	-0.032	-0.035	12.380	0.084	0.084	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.050	0.031	14.899	0.044	0.044	0.000	0.000	0.000	0.000
47	A	56	TYR	0	-0.076	-0.037	18.287	0.055	0.055	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.010	0.003	16.820	0.031	0.031	0.000	0.000	0.000	0.000
49	A	58	THR	0	-0.029	-0.003	16.890	0.043	0.043	0.000	0.000	0.000	0.000
50	A	59	VAL	0	-0.022	0.003	13.905	-0.088	-0.088	0.000	0.000	0.000	0.000
51	A	60	PRO	0	-0.018	-0.027	13.696	0.068	0.068	0.000	0.000	0.000	0.000
52	A	61	THR	0	-0.024	-0.024	10.331	0.078	0.078	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.048	-0.021	8.185	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.032	0.014	5.081	0.337	0.337	0.000	0.000	0.000	0.000
55	A	64	ASP	-1	-0.760	-0.881	5.071	-3.321	-3.289	-0.001	-0.017	-0.013	0.000
56	A	65	ARG	1	0.876	0.933	3.092	1.415	2.119	0.041	-0.233	-0.513	0.000
57	A	66	ASP	-1	-0.897	-0.949	4.065	-0.919	-0.788	0.000	-0.022	-0.109	0.000
58	A	67	LEU	0	-0.062	-0.009	7.475	0.263	0.263	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.046	0.025	8.977	-0.388	-0.388	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.043	-0.019	10.899	0.249	0.249	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.062	0.024	12.641	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	71	ASN	0	0.021	0.001	15.313	0.066	0.066	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.046	0.007	17.134	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	73	ARG	1	0.987	1.000	18.216	0.321	0.321	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.031	-0.017	17.154	0.025	0.025	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.005	0.017	13.111	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	76	MET	0	0.005	0.006	15.529	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.832	-0.882	17.760	-0.250	-0.250	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.004	-0.018	9.327	0.135	0.135	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.017	-0.009	11.415	0.016	0.016	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.839	-0.924	14.464	-0.190	-0.190	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.998	-0.996	17.236	-0.245	-0.245	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.811	0.914	7.563	0.774	0.774	0.000	0.000	0.000	0.000
74	A	83	PHE	0	-0.028	-0.020	8.470	0.068	0.068	0.000	0.000	0.000	0.000
75	A	84	PRO	0	0.020	0.018	14.573	0.014	0.014	0.000	0.000	0.000	0.000
76	A	85	HIS	0	-0.038	-0.007	18.056	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	86	PRO	0	0.056	0.024	17.851	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.015	0.018	20.653	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.035	0.022	19.499	0.006	0.006	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.021	-0.007	23.175	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	90	GLN	0	0.017	0.008	25.460	0.020	0.020	0.000	0.000	0.000	0.000
82	A	91	VAL	0	0.053	0.018	27.396	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.016	-0.011	29.122	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	93	PRO	0	0.053	0.015	31.053	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	94	VAL	0	0.008	0.004	32.099	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	95	SER	0	-0.020	-0.021	32.155	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.992	1.007	23.426	0.183	0.183	0.000	0.000	0.000	0.000
88	A	97	ALA	0	-0.017	0.001	29.664	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	98	LYS	1	0.940	0.959	31.907	0.097	0.097	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.806	-0.890	29.033	-0.149	-0.149	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.812	0.858	24.150	0.227	0.227	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.039	-0.005	29.393	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.015	-0.021	31.832	0.001	0.001	0.000	0.000	0.000	0.000
94	A	103	MET	0	-0.002	0.016	25.803	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.007	0.005	28.793	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.888	0.928	30.007	0.134	0.134	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.036	-0.001	29.068	0.003	0.003	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.881	-0.926	25.863	-0.256	-0.256	0.000	0.000	0.000	0.000
99	A	108	GLN	0	-0.047	-0.026	29.054	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.855	-0.922	31.912	-0.138	-0.138	0.000	0.000	0.000	0.000
101	A	110	TRP	0	-0.050	-0.034	32.105	0.005	0.005	0.000	0.000	0.000	0.000
102	A	111	TYR	0	0.024	-0.009	24.626	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.022	0.025	30.186	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	113	THR	0	-0.015	-0.009	32.189	0.003	0.003	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.015	0.001	28.163	0.008	0.008	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.060	0.036	29.231	0.002	0.002	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.946	0.988	30.583	0.125	0.125	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.065	-0.052	33.530	0.007	0.007	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.833	-0.891	27.993	-0.207	-0.207	0.000	0.000	0.000	0.000
110	A	119	ASN	0	-0.070	-0.047	28.546	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	120	GLY	0	-0.016	0.020	32.435	0.003	0.003	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.017	-0.054	36.184	0.004	0.004	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.811	-0.909	38.295	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	123	LYS	1	0.852	0.930	40.714	0.089	0.089	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.819	-0.880	38.638	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	125	LYS	1	0.922	0.956	34.474	0.131	0.131	0.000	0.000	0.000	0.000
117	A	126	THR	0	0.003	-0.012	38.217	0.001	0.001	0.000	0.000	0.000	0.000
118	A	127	SER	0	-0.085	-0.027	41.097	0.002	0.002	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.016	0.001	36.626	0.002	0.002	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.048	0.023	35.440	0.000	0.000	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.818	0.906	38.416	0.083	0.083	0.000	0.000	0.000	0.000
122	A	131	GLN	0	-0.041	-0.027	38.841	0.004	0.004	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.054	0.026	33.715	0.002	0.002	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.889	0.947	37.861	0.086	0.086	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.889	-0.936	39.625	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.851	-0.923	37.583	-0.120	-0.120	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.016	-0.010	34.656	0.002	0.002	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.034	-0.031	38.785	0.004	0.004	0.000	0.000	0.000	0.000
129	A	138	GLY	0	-0.004	0.009	42.103	0.004	0.004	0.000	0.000	0.000	0.000
130	A	139	ILE	0	-0.018	-0.008	36.703	0.003	0.003	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.002	0.021	40.654	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	PRO	0	-0.040	-0.040	41.615	0.001	0.001	0.000	0.000	0.000	0.000
133	A	142	ILE	0	0.021	0.007	37.515	0.003	0.003	0.000	0.000	0.000	0.000
134	A	143	PHE	0	-0.009	-0.007	33.816	0.001	0.001	0.000	0.000	0.000	0.000
135	A	144	GLN	0	-0.059	-0.036	38.364	0.005	0.005	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.044	-0.006	39.623	0.000	0.000	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.031	0.006	36.143	0.004	0.004	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.031	0.015	34.057	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.051	0.024	29.174	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.012	-0.003	31.386	0.006	0.006	0.000	0.000	0.000	0.000
141	A	150	MET	0	-0.089	-0.049	32.574	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	151	ASN	0	-0.012	-0.007	31.397	0.006	0.006	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.872	-0.957	33.449	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.940	-0.971	28.585	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	154	PHE	0	-0.044	-0.017	22.570	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.053	0.019	24.728	0.000	0.000	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.001	-0.027	20.535	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	157	VAL	0	0.023	0.001	24.346	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.714	-0.839	26.433	-0.149	-0.149	0.000	0.000	0.000	0.000
150	A	159	CYS	0	-0.046	-0.006	21.749	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	160	TYR	0	0.022	0.010	23.477	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.010	0.012	25.901	0.004	0.004	0.000	0.000	0.000	0.000
153	A	162	ALA	0	-0.011	-0.008	25.621	0.005	0.005	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.057	0.019	22.931	0.013	0.013	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.012	0.017	25.298	0.005	0.005	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.006	-0.019	28.515	0.012	0.012	0.000	0.000	0.000	0.000
157	A	166	TRP	0	0.019	0.018	24.230	0.023	0.023	0.000	0.000	0.000	0.000
158	A	167	LYS	1	0.812	0.880	24.785	0.247	0.247	0.000	0.000	0.000	0.000
159	A	168	LEU	0	0.000	-0.002	28.705	0.010	0.010	0.000	0.000	0.000	0.000
160	A	169	LYS	1	0.930	0.977	30.762	0.116	0.116	0.000	0.000	0.000	0.000
161	A	170	HIS	0	-0.058	-0.029	27.490	0.016	0.016	0.000	0.000	0.000	0.000
162	A	171	LEU	0	-0.017	0.001	31.129	0.001	0.001	0.000	0.000	0.000	0.000
163	A	172	GLY	0	-0.022	-0.005	33.735	0.006	0.006	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.059	-0.019	35.925	0.008	0.008	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.897	-0.935	37.035	-0.074	-0.074	0.000	0.000	0.000	0.000
166	A	175	PHE	0	-0.031	-0.023	35.756	0.004	0.004	0.000	0.000	0.000	0.000
167	A	176	THR	0	0.003	-0.016	41.001	0.003	0.003	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.053	0.034	44.677	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	178	THR	0	0.029	0.006	46.165	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.033	0.014	44.451	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	180	SER	0	0.005	-0.019	41.671	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	181	LYS	1	0.935	0.967	40.900	0.055	0.055	0.000	0.000	0.000	0.000
173	A	182	ALA	0	-0.031	-0.009	40.509	0.001	0.001	0.000	0.000	0.000	0.000
174	A	183	ILE	0	0.045	0.028	36.349	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.924	0.967	36.006	0.068	0.068	0.000	0.000	0.000	0.000
176	A	185	ALA	0	0.052	0.034	35.949	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.081	-0.069	29.948	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	187	MET	0	-0.020	-0.010	31.773	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	188	GLU	-1	-0.945	-0.978	31.121	-0.074	-0.074	0.000	0.000	0.000	0.000
180	A	189	ARG	1	0.862	0.948	31.172	0.084	0.084	0.000	0.000	0.000	0.000
181	A	190	VAL	0	0.030	0.008	27.426	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.078	-0.042	26.655	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	192	THR	0	-0.059	-0.049	26.616	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.873	0.937	23.373	0.142	0.142	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.873	-0.945	21.459	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.071	-0.064	19.305	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.061	0.021	19.668	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.012	0.008	21.549	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	198	GLN	0	-0.008	-0.013	16.390	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	199	SER	0	-0.081	-0.042	17.040	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.055	-0.022	18.126	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	201	GLY	0	-0.032	-0.004	17.865	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:VAL)