FMO DATABASE

FMODB ID: 98M62

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2128739.101726
FMO2-HF: Nuclear repulsion	2053626.251538
FMO2-HF: Total energy	-75112.850188
FMO2-MP2: Total energy	-75328.162365

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.
-2.362	-0.491	-0.032	-0.832	-1.007	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 : -0.034 / q_NPA : -0.029

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	-1.232	0.628	-0.031	-0.828	-1.002	0.002
4	A	8	MET	0	0.014	0.007	5.059	-0.625	-0.614	-0.001	-0.004	-0.005	0.000
5	A	9	PRO	0	-0.019	0.000	6.388	0.198	0.198	0.000	0.000	0.000	0.000
6	A	10	ALA	0	-0.019	-0.004	8.913	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	11	VAL	0	-0.009	-0.014	12.681	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.919	-0.977	15.024	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.024	-0.038	18.675	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.025	-0.014	20.556	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.100	-0.034	23.041	0.008	0.008	0.000	0.000	0.000	0.000
12	A	16	PHE	0	0.057	0.033	26.473	0.007	0.007	0.000	0.000	0.000	0.000
13	A	17	PRO	0	-0.001	-0.012	28.846	0.008	0.008	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.024	0.026	32.068	0.002	0.002	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.019	-0.018	34.796	0.001	0.001	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.873	0.952	32.135	0.106	0.106	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.032	-0.036	36.166	0.002	0.002	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.029	0.019	34.550	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	23	PRO	0	-0.029	-0.009	31.332	0.003	0.003	0.000	0.000	0.000	0.000
20	A	24	PRO	0	0.027	0.025	34.484	0.002	0.002	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.023	0.003	33.286	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.013	-0.007	34.944	0.007	0.007	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.017	-0.003	30.620	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	28	THR	0	0.007	0.012	33.905	0.006	0.006	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.054	0.018	33.489	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.007	-0.005	30.870	0.004	0.004	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.004	0.011	34.257	0.004	0.004	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.856	-0.920	36.662	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.016	0.006	37.610	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	ASN	0	-0.060	-0.033	38.645	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.035	-0.019	37.686	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.005	-0.001	36.958	0.004	0.004	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.940	0.947	37.235	0.064	0.064	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.010	0.016	36.371	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.929	-0.993	38.540	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.882	-0.928	40.941	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.032	-0.011	37.175	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.930	0.989	40.573	0.053	0.053	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.021	0.013	42.048	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.866	-0.935	43.734	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	45	ALA	0	-0.060	-0.031	44.288	0.001	0.001	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.005	-0.010	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	THR	0	-0.004	-0.008	36.469	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.009	-0.013	32.549	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.009	0.002	29.949	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	MET	0	-0.029	-0.018	28.273	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.035	0.032	23.911	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.014	-0.036	23.107	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	53	CYS	0	-0.028	-0.015	19.825	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	54	ASN	0	0.031	0.008	22.246	0.022	0.022	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.047	-0.017	17.580	0.030	0.030	0.000	0.000	0.000	0.000
52	A	56	CYS	0	-0.010	0.031	17.100	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.007	-0.006	15.557	0.019	0.019	0.000	0.000	0.000	0.000
54	A	58	PHE	0	0.058	0.013	14.760	0.018	0.018	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.026	0.005	19.913	0.009	0.009	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.868	0.932	21.591	0.070	0.070	0.000	0.000	0.000	0.000
57	A	61	HIS	0	-0.056	-0.027	22.469	0.014	0.014	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.020	0.001	24.242	0.006	0.006	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.014	0.001	25.816	0.007	0.007	0.000	0.000	0.000	0.000
60	A	64	HIS	0	0.026	0.017	28.212	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.731	-0.850	30.444	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.008	-0.002	27.653	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.038	0.027	31.860	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.815	0.904	34.751	0.019	0.019	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.020	-0.018	33.267	0.001	0.001	0.000	0.000	0.000	0.000
66	A	70	ALA	0	0.019	0.010	35.750	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	ASN	0	0.010	-0.008	37.473	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.837	-0.891	39.676	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.100	-0.115	39.291	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	MET	0	0.001	0.027	39.341	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	75	PRO	0	-0.052	-0.023	42.071	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.818	0.922	42.904	0.026	0.026	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.024	0.022	45.131	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	VAL	0	-0.051	-0.003	38.848	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.016	0.006	39.330	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	PHE	0	0.011	-0.008	34.184	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.022	0.004	32.945	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.013	0.018	29.232	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.004	-0.008	27.335	0.002	0.002	0.000	0.000	0.000	0.000
80	A	84	ASN	0	-0.010	-0.021	23.337	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	85	SER	0	0.024	-0.035	23.040	0.007	0.007	0.000	0.000	0.000	0.000
82	A	86	ASN	0	-0.040	-0.022	18.727	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.795	-0.891	18.414	-0.268	-0.268	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.006	-0.007	19.463	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.935	-0.963	20.468	-0.165	-0.165	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.184	-0.099	14.467	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.005	-0.004	12.058	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.103	0.058	18.376	0.025	0.025	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.884	-0.944	18.215	-0.171	-0.171	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.749	-0.858	20.371	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	95	SER	0	0.002	0.004	23.374	0.005	0.005	0.000	0.000	0.000	0.000
92	A	96	PRO	0	0.052	0.001	25.865	0.008	0.008	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.878	-0.924	29.380	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	98	ASN	0	0.004	-0.010	25.063	0.020	0.020	0.000	0.000	0.000	0.000
95	A	99	MET	0	-0.056	-0.005	26.758	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.844	0.926	28.794	0.060	0.060	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.850	0.912	29.648	0.065	0.065	0.000	0.000	0.000	0.000
98	A	102	VAL	0	0.046	0.031	26.577	0.005	0.005	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.035	-0.017	30.009	0.005	0.005	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.990	-0.990	32.523	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.971	-0.987	30.255	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.086	-0.049	28.299	0.005	0.005	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.007	0.015	32.992	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	TYR	0	-0.045	-0.028	27.600	0.002	0.002	0.000	0.000	0.000	0.000
105	A	109	PRO	0	0.004	0.015	34.755	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	PHE	0	-0.032	-0.019	31.482	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	PRO	0	0.002	-0.005	35.390	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	112	TYR	0	0.005	-0.027	26.003	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	113	LEU	0	0.023	0.004	31.442	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.021	0.011	27.979	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.776	-0.876	26.639	-0.157	-0.157	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.823	-0.909	25.829	-0.188	-0.188	0.000	0.000	0.000	0.000
113	A	117	THR	0	0.045	0.021	25.358	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	118	GLN	0	-0.025	-0.029	19.954	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.973	-0.980	25.239	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.018	0.007	28.011	0.005	0.005	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.016	0.007	23.493	0.003	0.003	0.000	0.000	0.000	0.000
118	A	122	LYS	1	0.898	0.956	22.426	0.230	0.230	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.034	-0.001	25.488	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.046	-0.053	27.712	0.010	0.010	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.898	-0.925	23.663	-0.185	-0.185	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.030	0.010	23.585	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.026	-0.002	18.848	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	128	CYS	0	-0.122	-0.058	17.892	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	129	THR	0	-0.006	0.036	18.279	0.024	0.024	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.005	-0.033	19.352	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.667	-0.802	22.155	-0.167	-0.167	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.045	-0.024	24.225	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.039	-0.036	26.185	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.007	0.006	30.845	0.004	0.004	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.017	-0.011	32.216	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	ASP	-1	-0.746	-0.881	37.253	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.921	0.964	40.947	0.038	0.038	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.930	-0.951	43.314	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.023	-0.029	38.858	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.854	0.927	38.519	0.048	0.048	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.069	-0.006	33.148	0.002	0.002	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.039	0.014	35.792	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.019	-0.042	29.951	0.005	0.005	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.855	0.927	28.433	0.086	0.086	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.023	0.020	26.090	0.002	0.002	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.013	-0.021	25.566	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.041	0.041	26.565	0.003	0.003	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.720	-0.832	27.789	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.765	-0.870	27.216	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.070	-0.025	26.199	0.004	0.004	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.830	0.883	20.982	0.043	0.043	0.000	0.000	0.000	0.000
148	A	152	PRO	0	0.021	0.013	19.177	0.012	0.012	0.000	0.000	0.000	0.000
149	A	153	ASN	0	-0.038	-0.023	18.413	0.002	0.002	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.005	-0.019	20.546	0.013	0.013	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.013	0.021	23.968	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.045	-0.008	26.777	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.006	-0.011	28.523	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.006	0.011	27.858	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.001	-0.014	30.480	0.001	0.001	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.015	-0.009	31.714	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.981	-0.993	32.744	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.010	-0.005	31.178	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	ILE	0	0.040	0.026	30.111	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.740	0.860	34.119	0.026	0.026	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.036	0.025	36.851	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.027	-0.018	35.921	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.016	0.002	36.980	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.826	-0.888	39.744	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	169	ALA	0	-0.059	-0.028	41.172	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.004	-0.008	38.851	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.050	-0.021	43.137	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.847	-0.887	45.660	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.038	0.001	46.616	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ARG	1	0.738	0.842	43.102	0.027	0.027	0.000	0.000	0.000	0.000
171	A	175	PRO	0	0.004	-0.011	42.826	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.005	0.009	36.561	0.002	0.002	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.008	-0.009	36.691	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.892	-0.956	36.496	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.887	0.948	31.275	0.026	0.026	0.000	0.000	0.000	0.000
176	A	180	GLN	0	0.034	0.023	30.739	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.806	0.904	26.307	0.037	0.037	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.095	0.029	22.429	0.004	0.004	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.077	-0.040	22.667	0.018	0.018	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.002	-0.013	15.949	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.019	0.001	17.142	0.027	0.027	0.000	0.000	0.000	0.000
182	A	186	CYS	0	-0.024	-0.019	14.034	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	187	SER	0	0.022	0.012	13.169	0.020	0.020	0.000	0.000	0.000	0.000
184	A	188	ILE	0	-0.004	0.012	14.957	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	189	LYS	1	0.814	0.908	12.356	0.455	0.455	0.000	0.000	0.000	0.000
186	A	190	TRP	0	0.023	0.012	15.977	0.047	0.047	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.832	0.916	16.670	0.167	0.167	0.000	0.000	0.000	0.000
188	A	192	PRO	0	-0.017	-0.019	17.005	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.020	-0.009	18.247	0.027	0.027	0.000	0.000	0.000	0.000
190	A	194	ALA	0	-0.005	0.010	20.255	0.009	0.009	0.000	0.000	0.000	0.000

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