FMO DATABASE

FMODB ID: G55M1

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	OptH
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	-2222403.854038
FMO2-HF: Nuclear repulsion	2144074.915191
FMO2-HF: Total energy	-78328.938848
FMO2-MP2: Total energy	-78554.652103

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.
-9.508	-5.829	0.304	-1.281	-2.702	-0.004

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 : -0.016 / q_NPA : -0.030

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	0.025	0.024	3.081	-2.657	-0.190	0.259	-1.017	-1.708	-0.004
4	A	13	LEU	0	-0.033	-0.018	4.763	0.434	0.465	-0.001	-0.005	-0.026	0.000
5	A	14	PHE	0	0.014	0.022	7.021	0.089	0.089	0.000	0.000	0.000	0.000
6	A	15	SER	0	0.062	-0.017	10.594	0.151	0.151	0.000	0.000	0.000	0.000
7	A	16	ASN	0	-0.009	-0.013	13.736	0.028	0.028	0.000	0.000	0.000	0.000
8	A	17	LYS	1	0.916	0.943	17.097	0.272	0.272	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.923	-0.951	18.491	-0.195	-0.195	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.850	-0.930	19.103	-0.281	-0.281	0.000	0.000	0.000	0.000
11	A	20	ILE	0	0.001	-0.011	20.158	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	21	TYR	0	-0.057	-0.044	19.590	0.016	0.016	0.000	0.000	0.000	0.000
13	A	22	CYS	0	-0.033	0.024	15.875	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.018	0.002	16.426	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	24	GLN	0	0.026	0.011	18.478	0.002	0.002	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.009	0.005	13.225	0.035	0.035	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.931	0.974	13.408	0.435	0.435	0.000	0.000	0.000	0.000
18	A	27	ILE	0	-0.009	0.003	15.110	0.053	0.053	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.007	0.003	16.024	0.045	0.045	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.015	-0.017	10.222	0.064	0.064	0.000	0.000	0.000	0.000
21	A	30	ALA	0	0.009	0.023	13.618	0.095	0.095	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.856	-0.897	15.683	0.140	0.140	0.000	0.000	0.000	0.000
23	A	32	LYS	1	0.705	0.848	13.922	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	33	GLY	0	-0.017	0.006	14.141	0.087	0.087	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.054	-0.024	9.027	0.141	0.141	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.023	-0.017	6.951	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.023	-0.020	5.439	0.184	0.184	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.913	-0.948	4.054	-2.692	-2.390	0.000	-0.031	-0.272	0.000
29	A	38	ASN	0	-0.012	-0.022	5.816	-0.201	-0.201	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.022	0.010	8.135	0.069	0.069	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.867	-0.942	9.728	-0.391	-0.391	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.006	-0.002	13.090	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.880	-0.940	15.623	-0.278	-0.278	0.000	0.000	0.000	0.000
34	A	43	LEU	0	0.007	-0.019	18.862	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.071	-0.036	20.778	0.014	0.014	0.000	0.000	0.000	0.000
36	A	45	ALA	0	-0.054	-0.021	21.170	0.021	0.021	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.018	0.005	17.316	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.000	0.013	13.486	0.034	0.034	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.892	-0.968	15.331	-0.506	-0.506	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.865	-0.946	9.671	-1.200	-1.200	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.038	-0.005	10.862	-0.125	-0.125	0.000	0.000	0.000	0.000
42	A	51	MET	0	-0.032	-0.007	12.242	0.024	0.024	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.975	-0.985	12.947	-0.663	-0.663	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.059	-0.020	7.661	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	54	ASN	0	-0.032	-0.026	11.887	0.133	0.133	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.049	0.029	14.469	0.039	0.039	0.000	0.000	0.000	0.000
47	A	56	TYR	0	-0.084	-0.044	17.841	0.053	0.053	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.010	0.004	16.560	0.031	0.031	0.000	0.000	0.000	0.000
49	A	58	THR	0	-0.052	-0.018	16.797	0.019	0.019	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.017	0.023	14.214	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	60	PRO	0	-0.024	-0.033	13.738	0.067	0.067	0.000	0.000	0.000	0.000
52	A	61	THR	0	0.002	-0.017	9.861	0.092	0.092	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.062	-0.028	7.992	-0.111	-0.111	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.027	0.013	4.602	0.205	0.326	-0.001	-0.008	-0.112	0.000
55	A	64	ASP	-1	-0.792	-0.905	4.744	-0.293	-0.243	-0.001	-0.017	-0.031	0.000
56	A	65	ARG	1	0.879	0.935	2.942	-0.898	-0.290	0.048	-0.188	-0.468	0.000
57	A	66	ASP	-1	-0.899	-0.951	3.879	-1.190	-1.090	0.000	-0.015	-0.085	0.000
58	A	67	LEU	0	-0.076	-0.013	7.378	0.071	0.071	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.049	0.028	8.532	-0.303	-0.303	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.050	-0.028	10.362	0.227	0.227	0.000	0.000	0.000	0.000
61	A	70	PHE	0	0.075	0.036	12.316	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	71	ASN	0	0.010	-0.002	15.001	0.086	0.086	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.048	0.003	17.007	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	73	ARG	1	0.985	0.999	18.088	0.168	0.168	0.000	0.000	0.000	0.000
65	A	74	ILE	0	-0.025	-0.015	16.535	0.039	0.039	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.004	0.017	13.023	0.035	0.035	0.000	0.000	0.000	0.000
67	A	76	MET	0	0.003	0.004	15.326	0.054	0.054	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.802	-0.863	17.678	0.013	0.013	0.000	0.000	0.000	0.000
69	A	78	TYR	0	-0.002	-0.016	9.479	0.064	0.064	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.019	-0.010	11.401	0.088	0.088	0.000	0.000	0.000	0.000
71	A	80	ASP	-1	-0.845	-0.931	14.900	0.183	0.183	0.000	0.000	0.000	0.000
72	A	81	GLU	-1	-0.992	-0.990	17.636	0.079	0.079	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.859	0.939	8.639	-0.866	-0.866	0.000	0.000	0.000	0.000
74	A	83	PHE	0	-0.026	-0.016	9.332	0.138	0.138	0.000	0.000	0.000	0.000
75	A	84	PRO	0	0.016	0.018	15.345	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	85	HIS	0	-0.043	-0.008	18.704	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	86	PRO	0	0.049	0.022	18.145	0.040	0.040	0.000	0.000	0.000	0.000
78	A	87	PRO	0	0.020	0.021	20.868	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.044	0.026	19.406	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	89	MET	0	-0.031	-0.011	23.327	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	90	GLN	0	0.005	0.002	25.821	0.021	0.021	0.000	0.000	0.000	0.000
82	A	91	VAL	0	0.054	0.014	28.077	0.000	0.000	0.000	0.000	0.000	0.000
83	A	92	TYR	0	-0.026	-0.019	29.846	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	93	PRO	0	0.047	0.015	31.517	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	94	VAL	0	0.015	0.009	32.571	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	95	SER	0	0.022	0.000	32.671	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.988	1.011	24.412	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	97	ALA	0	-0.022	0.004	30.069	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	98	LYS	1	0.943	0.955	32.254	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.816	-0.898	29.209	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.775	0.839	24.676	0.014	0.014	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.037	-0.006	29.247	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	102	LEU	0	-0.018	-0.027	31.783	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	103	MET	0	-0.009	0.013	25.841	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.007	0.004	28.743	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.969	0.975	29.871	0.041	0.041	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.028	0.005	29.111	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.885	-0.932	25.808	-0.157	-0.157	0.000	0.000	0.000	0.000
99	A	108	GLN	0	-0.018	-0.007	29.000	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.920	-0.967	31.810	-0.072	-0.072	0.000	0.000	0.000	0.000
101	A	110	TRP	0	-0.077	-0.048	32.106	0.003	0.003	0.000	0.000	0.000	0.000
102	A	111	TYR	0	0.009	-0.031	24.752	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.022	0.026	30.205	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	113	THR	0	-0.016	-0.011	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.013	-0.007	28.239	0.005	0.005	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.086	0.048	29.273	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	116	LYS	1	0.915	0.972	30.653	0.086	0.086	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.049	-0.052	33.928	0.003	0.003	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.875	-0.926	27.774	-0.155	-0.155	0.000	0.000	0.000	0.000
110	A	119	ASN	0	-0.019	-0.016	28.420	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	120	GLY	0	-0.003	0.017	32.542	0.001	0.001	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.016	-0.025	36.280	0.002	0.002	0.000	0.000	0.000	0.000
113	A	122	GLU	-1	-0.848	-0.938	38.506	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	123	LYS	1	0.909	0.973	40.779	0.070	0.070	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.890	-0.940	38.573	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	125	LYS	1	0.957	0.990	34.210	0.120	0.120	0.000	0.000	0.000	0.000
117	A	126	THR	0	-0.027	-0.036	38.282	0.003	0.003	0.000	0.000	0.000	0.000
118	A	127	SER	0	-0.106	-0.045	41.100	0.004	0.004	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.038	0.012	36.717	0.004	0.004	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.047	0.021	35.303	0.003	0.003	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.898	0.958	38.394	0.053	0.053	0.000	0.000	0.000	0.000
122	A	131	GLN	0	-0.016	-0.009	39.389	0.002	0.002	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.067	0.035	33.810	0.004	0.004	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.890	0.961	37.870	0.049	0.049	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.979	-0.990	39.536	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.864	-0.936	38.233	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.042	-0.021	34.502	0.004	0.004	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.037	-0.033	38.704	0.005	0.005	0.000	0.000	0.000	0.000
129	A	138	GLY	0	0.006	0.017	41.970	0.004	0.004	0.000	0.000	0.000	0.000
130	A	139	ILE	0	-0.022	-0.010	36.777	0.004	0.004	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.007	0.020	40.536	0.003	0.003	0.000	0.000	0.000	0.000
132	A	141	PRO	0	-0.029	-0.041	41.409	0.003	0.003	0.000	0.000	0.000	0.000
133	A	142	ILE	0	0.028	0.009	37.237	0.004	0.004	0.000	0.000	0.000	0.000
134	A	143	PHE	0	-0.016	-0.013	33.685	0.003	0.003	0.000	0.000	0.000	0.000
135	A	144	GLN	0	-0.097	-0.043	38.143	0.005	0.005	0.000	0.000	0.000	0.000
136	A	145	GLN	0	-0.052	-0.008	39.655	0.000	0.000	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.030	0.006	36.137	0.004	0.004	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.034	0.005	33.971	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.035	0.005	29.341	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.009	-0.006	31.349	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	150	MET	0	-0.095	-0.049	32.542	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	151	ASN	0	0.020	0.009	30.902	0.008	0.008	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.886	-0.962	33.418	0.032	0.032	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.948	-0.969	28.590	0.077	0.077	0.000	0.000	0.000	0.000
145	A	154	PHE	0	-0.046	-0.019	22.512	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.053	0.015	24.697	0.015	0.015	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.005	-0.025	20.536	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	157	VAL	0	0.021	0.005	24.314	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.711	-0.842	26.345	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	159	CYS	0	-0.039	-0.003	21.635	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	160	TYR	0	0.024	0.016	23.471	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.013	0.013	25.905	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	162	ALA	0	-0.015	-0.003	25.282	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.050	0.015	22.835	0.001	0.001	0.000	0.000	0.000	0.000
155	A	164	LEU	0	0.034	0.025	25.132	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.012	-0.025	28.426	0.002	0.002	0.000	0.000	0.000	0.000
157	A	166	TRP	0	0.009	0.014	24.246	0.016	0.016	0.000	0.000	0.000	0.000
158	A	167	LYS	1	0.895	0.927	24.487	0.183	0.183	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.007	0.000	28.525	0.003	0.003	0.000	0.000	0.000	0.000
160	A	169	LYS	1	0.925	0.973	30.578	0.052	0.052	0.000	0.000	0.000	0.000
161	A	170	HIS	0	-0.061	-0.030	27.918	0.002	0.002	0.000	0.000	0.000	0.000
162	A	171	LEU	0	-0.015	0.004	31.101	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	172	GLY	0	-0.020	-0.003	33.529	0.003	0.003	0.000	0.000	0.000	0.000
164	A	173	VAL	0	-0.057	-0.015	35.690	0.007	0.007	0.000	0.000	0.000	0.000
165	A	174	GLU	-1	-0.919	-0.950	36.729	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	175	PHE	0	-0.034	-0.035	35.548	0.002	0.002	0.000	0.000	0.000	0.000
167	A	176	THR	0	0.006	-0.012	40.697	0.003	0.003	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.036	0.026	44.359	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	178	THR	0	0.030	-0.006	45.860	0.001	0.001	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.038	0.013	44.216	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	180	SER	0	0.016	0.000	41.382	0.000	0.000	0.000	0.000	0.000	0.000
172	A	181	LYS	1	0.972	0.976	40.591	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	182	ALA	0	-0.023	0.000	40.170	0.002	0.002	0.000	0.000	0.000	0.000
174	A	183	ILE	0	0.050	0.031	36.120	0.002	0.002	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.928	0.967	35.691	0.021	0.021	0.000	0.000	0.000	0.000
176	A	185	ALA	0	0.048	0.027	35.702	0.001	0.001	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.072	-0.052	29.662	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	MET	0	-0.022	-0.012	31.466	0.001	0.001	0.000	0.000	0.000	0.000
179	A	188	GLU	-1	-0.971	-0.984	30.886	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	189	ARG	1	0.891	0.971	31.127	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	190	VAL	0	0.027	0.006	27.066	0.007	0.007	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.067	-0.038	26.443	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	192	THR	0	-0.058	-0.046	26.466	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.879	0.953	23.590	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.865	-0.940	21.294	0.087	0.087	0.000	0.000	0.000	0.000
186	A	195	SER	0	-0.080	-0.072	19.296	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.061	0.023	19.492	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.006	0.006	21.359	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	198	GLN	0	-0.001	-0.008	15.996	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	199	SER	0	-0.080	-0.041	16.815	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.056	-0.018	17.904	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	201	GLY	0	-0.042	-0.013	17.761	-0.020	-0.020	0.000	0.000	0.000	0.000

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