FMO DATABASE

FMODB ID: MN97Z

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	OptAll
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	-2131507.426327
FMO2-HF: Nuclear repulsion	2056394.47702
FMO2-HF: Total energy	-75112.949306
FMO2-MP2: Total energy	-75328.282525

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.
-1.454	0.158	-0.019	-0.764	-0.829	0.001

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 : -0.026 / 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	0.007	0.013	3.877	-0.562	1.050	-0.019	-0.764	-0.829	0.001
4	A	8	MET	0	0.025	0.011	5.544	-0.437	-0.437	0.000	0.000	0.000	0.000
5	A	9	PRO	0	-0.018	0.004	6.479	0.181	0.181	0.000	0.000	0.000	0.000
6	A	10	ALA	0	-0.015	-0.006	8.970	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.020	-0.015	12.666	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.901	-0.970	15.071	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.007	-0.035	18.847	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.039	-0.026	20.582	0.002	0.002	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.074	-0.017	23.011	0.007	0.007	0.000	0.000	0.000	0.000
12	A	16	PHE	0	0.049	0.029	26.482	0.008	0.008	0.000	0.000	0.000	0.000
13	A	17	PRO	0	-0.009	-0.003	28.720	0.007	0.007	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.052	0.035	32.146	0.000	0.000	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.025	-0.011	34.927	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.875	0.945	32.055	0.080	0.080	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.037	-0.034	36.232	0.002	0.002	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.042	0.020	34.650	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.032	-0.006	31.374	0.002	0.002	0.000	0.000	0.000	0.000
20	A	24	PRO	0	0.020	0.020	34.526	0.001	0.001	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.010	0.001	33.194	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.019	-0.023	34.803	0.006	0.006	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.014	0.004	30.415	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.001	-0.004	33.684	0.006	0.006	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.048	0.011	33.240	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	30	VAL	0	0.001	0.001	30.616	0.003	0.003	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.005	0.018	33.989	0.003	0.003	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.863	-0.922	36.554	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.009	0.019	37.626	0.001	0.001	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.079	-0.047	38.625	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.029	-0.021	37.222	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.011	0.019	36.865	0.003	0.003	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.898	0.942	36.910	0.054	0.054	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.016	0.003	36.322	0.002	0.002	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.915	-0.981	38.341	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.852	-0.929	40.870	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.014	0.005	37.235	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.905	0.976	40.564	0.040	0.040	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.006	0.009	41.952	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.851	-0.925	43.710	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	45	ALA	0	-0.029	-0.024	44.586	0.001	0.001	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.005	-0.015	39.421	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	THR	0	0.006	-0.013	36.677	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.010	-0.006	32.687	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.018	-0.007	30.009	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.020	-0.007	28.176	0.002	0.002	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.035	0.027	23.844	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.017	-0.028	22.978	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	CYS	0	-0.010	-0.004	19.510	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.051	0.009	22.189	0.021	0.021	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.047	-0.027	17.704	0.030	0.030	0.000	0.000	0.000	0.000
52	A	56	CYS	0	-0.006	0.031	17.160	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.010	-0.005	15.612	0.015	0.015	0.000	0.000	0.000	0.000
54	A	58	PHE	0	0.055	0.011	15.061	0.014	0.014	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.022	0.012	20.166	0.005	0.005	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.877	0.936	21.542	0.058	0.058	0.000	0.000	0.000	0.000
57	A	61	HIS	0	-0.061	-0.032	22.529	0.012	0.012	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.017	0.004	24.339	0.004	0.004	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.006	-0.007	25.455	0.004	0.004	0.000	0.000	0.000	0.000
60	A	64	HIS	0	0.023	0.017	28.287	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.721	-0.843	30.504	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.015	-0.014	27.443	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.035	0.028	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.796	0.891	34.593	0.003	0.003	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.019	-0.013	33.145	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.025	0.015	35.671	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	ASN	0	0.005	-0.008	37.385	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.827	-0.894	39.392	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.117	-0.107	39.186	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	MET	0	0.003	0.024	39.428	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	PRO	0	-0.039	-0.019	42.205	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.822	0.923	42.677	0.014	0.014	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.029	0.023	45.230	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	VAL	0	-0.049	0.000	38.872	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.004	-0.008	39.419	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.020	-0.010	34.197	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.005	0.004	32.440	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.016	0.007	29.087	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.005	-0.006	27.174	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	ASN	0	-0.017	-0.021	23.205	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.033	-0.026	22.824	0.007	0.007	0.000	0.000	0.000	0.000
82	A	86	ASN	0	-0.031	-0.028	18.500	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.793	-0.901	18.220	-0.265	-0.265	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.009	-0.008	19.427	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.938	-0.962	20.718	-0.166	-0.166	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.172	-0.096	14.492	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.023	-0.006	12.266	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.105	0.054	18.498	0.027	0.027	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.887	-0.933	17.982	-0.170	-0.170	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.759	-0.849	20.126	-0.147	-0.147	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.006	0.000	23.206	0.007	0.007	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.040	-0.005	25.904	0.010	0.010	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.878	-0.919	29.365	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	98	ASN	0	0.008	-0.006	25.241	0.019	0.019	0.000	0.000	0.000	0.000
95	A	99	MET	0	-0.093	-0.019	26.614	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.859	0.925	28.572	0.057	0.057	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.827	0.911	29.583	0.069	0.069	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.054	0.028	26.178	0.005	0.005	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.022	-0.018	29.620	0.005	0.005	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.995	-0.988	32.361	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.961	-0.998	30.102	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.083	-0.038	28.381	0.006	0.006	0.000	0.000	0.000	0.000
103	A	107	GLY	0	-0.008	0.002	33.083	0.001	0.001	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.017	-0.008	27.803	0.002	0.002	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.015	0.009	34.941	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	PHE	0	-0.016	-0.020	31.247	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	PRO	0	-0.001	-0.004	35.101	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	112	TYR	0	0.016	-0.016	25.911	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.021	0.010	31.348	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.017	0.004	27.877	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.753	-0.859	26.468	-0.132	-0.132	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.805	-0.891	26.029	-0.175	-0.175	0.000	0.000	0.000	0.000
113	A	117	THR	0	0.007	-0.005	25.745	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.018	-0.019	19.928	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.896	-0.930	25.010	-0.124	-0.124	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.017	0.006	27.758	0.005	0.005	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.010	-0.002	23.469	0.004	0.004	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.847	0.931	22.371	0.200	0.200	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.032	-0.009	25.386	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.038	-0.053	27.742	0.010	0.010	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.907	-0.927	23.964	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.021	0.013	23.520	0.002	0.002	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.016	-0.003	18.600	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	128	CYS	0	-0.107	-0.041	17.747	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	129	THR	0	0.029	0.024	17.875	0.010	0.010	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.014	-0.011	19.189	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.661	-0.806	22.110	-0.109	-0.109	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.042	-0.020	24.030	0.002	0.002	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.030	-0.035	26.140	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	ILE	0	-0.010	-0.005	30.818	0.003	0.003	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.010	0.008	32.092	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.737	-0.877	37.216	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.863	0.943	40.928	0.027	0.027	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.918	-0.954	43.263	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.016	-0.014	38.836	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.852	0.925	38.496	0.033	0.033	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.046	-0.005	33.206	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.002	-0.002	35.869	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.019	-0.039	30.280	0.005	0.005	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.838	0.909	28.534	0.054	0.054	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.023	0.020	26.263	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.009	-0.012	26.020	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.053	0.043	26.913	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.729	-0.828	28.265	0.004	0.004	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.762	-0.871	27.624	0.005	0.005	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.053	-0.016	26.513	0.007	0.007	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.819	0.875	21.101	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	152	PRO	0	0.013	0.011	18.933	0.011	0.011	0.000	0.000	0.000	0.000
149	A	153	ASN	0	-0.029	-0.011	18.057	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.016	-0.026	20.160	0.011	0.011	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.006	0.013	23.651	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.034	-0.005	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.014	-0.019	28.178	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.010	0.017	27.698	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.012	-0.022	30.334	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.026	0.004	32.068	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.986	-0.987	33.231	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.017	-0.009	31.451	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	ILE	0	0.038	0.030	30.036	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.725	0.852	34.094	0.008	0.008	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.058	0.029	37.202	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.029	-0.018	36.174	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.013	0.004	36.816	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.833	-0.898	39.824	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.065	-0.029	41.196	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	LEU	0	0.002	-0.011	38.989	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.047	-0.017	43.262	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.847	-0.888	45.810	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.025	0.004	46.718	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ARG	1	0.742	0.846	42.719	0.012	0.012	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.003	-0.015	42.996	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	VAL	0	0.004	0.012	36.733	0.002	0.002	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.019	-0.016	36.480	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.874	-0.944	36.143	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.895	0.963	31.171	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	180	GLN	0	0.004	-0.003	30.844	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.797	0.893	26.089	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.074	0.026	22.603	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.064	-0.044	22.869	0.018	0.018	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.020	-0.020	16.371	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.012	0.002	16.855	0.019	0.019	0.000	0.000	0.000	0.000
182	A	186	CYS	0	-0.009	-0.022	13.752	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	187	SER	0	0.002	0.002	13.146	0.017	0.017	0.000	0.000	0.000	0.000
184	A	188	ILE	0	-0.008	0.011	14.898	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.812	0.919	12.176	0.388	0.388	0.000	0.000	0.000	0.000
186	A	190	TRP	0	0.019	0.002	15.807	0.031	0.031	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.822	0.896	16.838	0.149	0.149	0.000	0.000	0.000	0.000
188	A	192	PRO	0	-0.042	-0.026	17.181	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.005	0.000	18.218	0.026	0.026	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.015	0.006	20.176	0.006	0.006	0.000	0.000	0.000	0.000

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