FMO DATABASE

FMODB ID: LN729

Calculation Name: 2YWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KZG6

Base Structure: X-ray

Registration Date: 2023-09-22

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2126331.711463
FMO2-HF: Nuclear repulsion	2051219.590881
FMO2-HF: Total energy	-75112.120582
FMO2-MP2: Total energy	-75327.4007

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:5:VAL)

Summations of interaction energy for fragment #1(A:5: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.
-2.438	-0.581	-0.032	-0.815	-1.01	0.002

Interaction energy analysis for fragmet #1(A:5:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.025

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	7	GLY	0	0.008	0.010	3.796	-1.079	0.763	-0.031	-0.811	-1.000	0.002
4	A	8	MET	0	0.020	0.012	5.067	-0.724	-0.709	-0.001	-0.004	-0.010	0.000
5	A	9	PRO	0	-0.029	-0.006	6.265	0.235	0.235	0.000	0.000	0.000	0.000
6	A	10	ALA	0	-0.013	-0.001	8.903	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.011	-0.008	12.672	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.929	-0.984	15.011	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.024	-0.042	18.661	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	14	ASN	0	0.001	0.017	20.397	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.106	-0.038	23.025	0.009	0.009	0.000	0.000	0.000	0.000
12	A	16	PHE	0	0.068	0.041	26.467	0.008	0.008	0.000	0.000	0.000	0.000
13	A	17	PRO	0	0.002	-0.012	28.832	0.009	0.009	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.025	0.022	32.053	0.001	0.001	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.024	-0.021	34.781	0.001	0.001	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.866	0.949	32.473	0.110	0.110	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.020	-0.028	36.155	0.003	0.003	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.032	0.020	34.545	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.038	-0.012	31.467	0.004	0.004	0.000	0.000	0.000	0.000
20	A	24	PRO	0	0.030	0.029	34.443	0.002	0.002	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.028	0.002	32.939	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.010	-0.005	34.449	0.008	0.008	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.021	-0.007	30.282	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.016	0.018	33.387	0.007	0.007	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.052	0.027	32.960	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.024	-0.018	30.374	0.004	0.004	0.000	0.000	0.000	0.000
27	A	31	ILE	0	-0.042	-0.018	33.740	0.003	0.003	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.888	-0.952	36.298	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.028	-0.002	37.063	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.027	-0.011	38.097	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.052	-0.023	37.297	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.003	-0.004	36.626	0.005	0.005	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.936	0.947	36.865	0.074	0.074	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.006	0.020	36.384	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.928	-0.995	38.438	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.890	-0.934	40.740	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.039	-0.013	37.237	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.936	0.979	40.572	0.058	0.058	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.025	0.007	42.054	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.940	-0.973	43.729	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	45	ALA	0	-0.073	-0.036	44.219	0.002	0.002	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.008	-0.016	39.120	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	THR	0	0.001	0.004	36.335	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.014	-0.017	32.558	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.007	0.004	29.956	0.000	0.000	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.041	-0.021	28.282	0.000	0.000	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.040	0.035	23.867	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.003	-0.029	23.122	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	53	CYS	0	-0.049	-0.018	19.081	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.033	0.004	22.093	0.026	0.026	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.047	-0.011	17.192	0.037	0.037	0.000	0.000	0.000	0.000
52	A	56	CYS	0	-0.022	0.035	17.107	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.013	-0.010	15.543	0.023	0.023	0.000	0.000	0.000	0.000
54	A	58	PHE	0	0.067	0.017	14.726	0.021	0.021	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.042	0.012	19.914	0.012	0.012	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.886	0.941	21.706	0.081	0.081	0.000	0.000	0.000	0.000
57	A	61	HIS	0	-0.053	-0.022	22.444	0.016	0.016	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.030	0.006	24.245	0.007	0.007	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.015	0.009	25.679	0.010	0.010	0.000	0.000	0.000	0.000
60	A	64	HIS	0	0.033	0.018	28.216	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.739	-0.857	30.426	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.019	-0.007	27.624	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.045	0.031	31.861	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.813	0.898	34.754	0.021	0.021	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.020	-0.015	33.363	0.001	0.001	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.020	0.010	35.805	0.001	0.001	0.000	0.000	0.000	0.000
67	A	71	ASN	0	0.005	-0.011	37.473	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.866	-0.918	39.686	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.113	-0.101	39.231	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	MET	0	-0.010	0.015	39.381	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	PRO	0	-0.049	-0.023	42.079	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.866	0.941	43.705	0.028	0.028	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.031	0.027	45.134	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	VAL	0	-0.048	0.003	38.841	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.018	0.008	39.400	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.014	-0.003	34.199	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.019	0.003	32.689	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.008	0.018	29.194	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.003	-0.006	26.960	0.002	0.002	0.000	0.000	0.000	0.000
80	A	84	ASN	0	-0.033	-0.021	23.158	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.029	-0.027	22.697	0.008	0.008	0.000	0.000	0.000	0.000
82	A	86	ASN	0	-0.034	-0.011	18.569	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.779	-0.887	17.949	-0.305	-0.305	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.002	-0.003	18.949	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.940	-0.966	20.065	-0.205	-0.205	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.199	-0.102	14.057	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.028	-0.016	11.742	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.085	0.049	17.874	0.032	0.032	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.866	-0.944	17.813	-0.223	-0.223	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.771	-0.884	19.845	-0.204	-0.204	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.014	0.018	22.833	0.007	0.007	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.067	0.004	25.350	0.009	0.009	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.952	-0.971	28.850	-0.078	-0.078	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.029	-0.031	24.425	0.025	0.025	0.000	0.000	0.000	0.000
95	A	99	MET	0	-0.070	-0.017	26.245	0.004	0.004	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.941	0.983	28.375	0.073	0.073	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.952	0.976	29.914	0.077	0.077	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.046	0.034	26.437	0.006	0.006	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.023	-0.014	29.878	0.006	0.006	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.994	-0.991	32.464	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.986	-0.995	30.085	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.084	-0.045	28.316	0.006	0.006	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.002	0.014	33.002	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.054	-0.038	27.671	0.002	0.002	0.000	0.000	0.000	0.000
105	A	109	PRO	0	0.000	0.010	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	PHE	0	-0.026	-0.013	31.622	0.001	0.001	0.000	0.000	0.000	0.000
107	A	111	PRO	0	-0.003	-0.008	35.395	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	TYR	0	0.016	-0.015	25.969	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.029	0.004	31.204	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.011	0.008	27.478	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.792	-0.895	26.190	-0.176	-0.176	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.858	-0.947	25.160	-0.215	-0.215	0.000	0.000	0.000	0.000
113	A	117	THR	0	0.013	0.008	24.846	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.026	-0.014	19.396	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.972	-0.983	24.704	-0.153	-0.153	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.018	0.010	27.489	0.006	0.006	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.014	0.005	23.292	0.005	0.005	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.930	0.964	22.026	0.257	0.257	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.030	0.001	25.228	0.005	0.005	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.058	-0.056	27.691	0.012	0.012	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.919	-0.955	23.689	-0.197	-0.197	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.032	0.010	23.507	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.016	-0.011	18.945	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	128	CYS	0	-0.094	-0.042	17.773	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.012	0.028	18.462	0.020	0.020	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.004	-0.030	19.350	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.716	-0.827	22.465	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.027	-0.013	24.219	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.026	-0.027	26.149	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.015	0.012	30.836	0.004	0.004	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.011	-0.012	32.311	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.765	-0.889	37.244	-0.056	-0.056	0.000	0.000	0.000	0.000
133	A	137	ARG	1	1.016	1.016	40.938	0.040	0.040	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-1.025	-1.009	43.307	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.032	-0.035	38.632	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.944	0.988	38.510	0.052	0.052	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.066	-0.001	33.115	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.036	0.013	35.780	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.030	-0.057	29.721	0.006	0.006	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.872	0.934	28.559	0.086	0.086	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.021	0.018	26.078	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.029	-0.020	25.461	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.041	0.045	26.555	0.003	0.003	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.728	-0.843	27.782	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.809	-0.909	27.207	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.080	-0.041	26.189	0.005	0.005	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.835	0.893	20.856	0.039	0.039	0.000	0.000	0.000	0.000
148	A	152	PRO	0	0.015	0.009	19.164	0.014	0.014	0.000	0.000	0.000	0.000
149	A	153	ASN	0	-0.027	-0.019	18.393	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.001	-0.009	20.532	0.015	0.015	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.006	0.016	23.951	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.041	-0.006	26.766	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.014	-0.017	28.507	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.017	0.017	27.847	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.010	-0.015	30.477	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.012	-0.006	31.698	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.975	-0.988	32.739	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.007	-0.007	31.182	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	ILE	0	0.036	0.024	30.131	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.770	0.893	34.111	0.028	0.028	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.040	0.027	36.848	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.030	-0.020	35.918	0.001	0.001	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.015	0.001	36.925	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.824	-0.896	39.736	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.080	-0.040	41.176	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.003	-0.008	38.869	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.050	-0.021	43.127	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.914	-0.957	45.652	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.036	0.003	46.605	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ARG	1	0.796	0.904	43.450	0.028	0.028	0.000	0.000	0.000	0.000
171	A	175	PRO	0	0.001	-0.012	42.914	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.011	0.018	36.481	0.002	0.002	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.017	-0.010	36.694	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.881	-0.957	36.481	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.876	0.949	31.063	0.022	0.022	0.000	0.000	0.000	0.000
176	A	180	GLN	0	0.032	0.025	30.695	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.886	0.947	26.429	0.030	0.030	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.104	0.035	22.467	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.075	-0.041	22.700	0.019	0.019	0.000	0.000	0.000	0.000
180	A	184	ILE	0	0.010	-0.007	15.777	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.017	-0.008	17.142	0.027	0.027	0.000	0.000	0.000	0.000
182	A	186	CYS	0	-0.048	-0.038	14.032	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	187	SER	0	0.019	0.005	13.130	0.018	0.018	0.000	0.000	0.000	0.000
184	A	188	ILE	0	0.006	0.016	14.953	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.798	0.911	12.165	0.508	0.508	0.000	0.000	0.000	0.000
186	A	190	TRP	0	0.029	0.013	15.527	0.047	0.047	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.899	0.962	16.174	0.197	0.197	0.000	0.000	0.000	0.000
188	A	192	PRO	0	-0.020	-0.017	16.567	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.024	-0.013	17.881	0.032	0.032	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.004	0.010	19.902	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:VAL)