FMO DATABASE

FMODB ID: VK241

Calculation Name: 2IAD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IAD

Chain ID: A

ChEMBL ID:

UniProt ID: P04228

Base Structure: X-ray

Registration Date: 2023-09-26

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1932988.889328
FMO2-HF: Nuclear repulsion	1859734.654781
FMO2-HF: Total energy	-73254.234546
FMO2-MP2: Total energy	-73472.917854

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:1:ILE)

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

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.
-5.779	-2.436	0.772	-1.803	-2.311	-0.011

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / 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	2	ALA	0	-0.012	-0.014	2.719	-3.904	-0.687	0.772	-1.773	-2.215	-0.011
4	A	3	ASP	-1	-0.901	-0.937	4.261	-1.402	-1.276	0.000	-0.030	-0.096	0.000
5	A	4	HIS	1	0.757	0.847	7.094	1.920	1.920	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.001	0.011	5.897	-0.558	-0.558	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.019	0.017	7.746	0.321	0.321	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.063	-0.023	7.533	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.003	-0.024	11.198	0.035	0.035	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.054	0.027	13.899	0.027	0.027	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.025	0.007	13.672	0.044	0.044	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.062	-0.030	16.080	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.033	0.029	18.493	0.036	0.036	0.000	0.000	0.000	0.000
14	A	13	TYR	0	-0.017	-0.016	20.916	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.003	-0.001	24.129	0.034	0.034	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.031	-0.004	26.602	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.025	0.001	29.667	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.043	0.010	31.739	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.948	-0.969	30.556	0.054	0.054	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.003	0.013	27.166	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.009	-0.007	25.187	0.016	0.016	0.000	0.000	0.000	0.000
22	A	21	GLN	0	0.008	-0.005	19.928	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.046	-0.032	19.143	0.023	0.023	0.000	0.000	0.000	0.000
24	A	23	THR	0	0.025	0.001	17.785	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	HIS	0	0.012	0.032	16.168	0.036	0.036	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.844	-0.934	13.465	-0.254	-0.254	0.000	0.000	0.000	0.000
27	A	26	PHE	0	-0.059	-0.037	11.637	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.772	-0.877	10.527	-1.425	-1.425	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.016	0.000	11.605	0.051	0.051	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.886	-0.914	12.459	-0.346	-0.346	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.866	-0.959	16.063	-0.193	-0.193	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.045	-0.038	16.503	0.013	0.013	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.047	-0.034	19.589	0.026	0.026	0.000	0.000	0.000	0.000
34	A	33	TYR	0	0.050	0.030	21.096	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.044	-0.022	23.463	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.828	-0.922	25.970	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.059	-0.020	25.906	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.884	-0.929	29.862	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.866	0.937	33.012	0.049	0.049	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.922	0.952	30.807	0.026	0.026	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.901	0.939	30.573	0.084	0.084	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.006	-0.010	24.490	0.009	0.009	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.031	-0.003	26.704	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	43	TRP	0	0.041	0.015	21.126	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.946	1.006	21.987	0.203	0.203	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.046	0.022	22.225	0.014	0.014	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.003	-0.013	25.538	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.918	-0.958	26.464	-0.218	-0.218	0.000	0.000	0.000	0.000
49	A	48	PHE	0	0.015	-0.014	20.258	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.003	0.002	25.089	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.058	-0.035	26.582	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.061	-0.025	25.616	0.008	0.008	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.052	-0.005	20.812	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.005	-0.010	24.374	0.011	0.011	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.014	0.014	20.727	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.841	-0.919	24.029	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.014	0.000	25.255	0.007	0.007	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.054	-0.026	26.226	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.014	0.007	23.300	0.013	0.013	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.064	0.028	22.677	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.008	-0.015	23.699	0.021	0.021	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.016	-0.011	24.879	0.005	0.005	0.000	0.000	0.000	0.000
63	A	62	ASN	0	0.054	0.027	18.404	0.025	0.025	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.036	-0.004	22.770	0.023	0.023	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.097	-0.059	25.036	0.017	0.017	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.017	0.018	22.598	0.011	0.011	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.828	-0.931	19.860	0.201	0.201	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.923	0.983	23.385	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	68	HIS	0	-0.048	-0.020	26.319	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	ASN	0	0.004	-0.017	21.253	0.003	0.003	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.003	0.037	24.736	0.018	0.018	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.011	0.002	25.685	0.009	0.009	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.030	-0.029	25.933	0.005	0.005	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.020	-0.007	21.541	0.008	0.008	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.002	0.012	25.274	0.008	0.008	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.897	0.952	27.849	-0.125	-0.125	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.910	0.966	22.149	-0.257	-0.257	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.001	0.004	24.921	0.020	0.020	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.069	-0.019	27.111	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.032	-0.051	30.011	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	80	THR	0	0.002	0.021	26.214	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	81	PRO	0	-0.005	0.002	27.236	0.005	0.005	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.019	0.004	24.755	0.018	0.018	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.016	-0.011	24.549	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.020	-0.023	24.595	0.016	0.016	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.900	-0.940	21.555	0.288	0.288	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.017	0.003	24.706	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	87	PRO	0	0.019	0.009	23.463	0.008	0.008	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.007	-0.006	20.297	0.010	0.010	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.025	0.008	23.519	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	90	THR	0	-0.032	-0.018	24.045	0.006	0.006	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.005	-0.003	26.001	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.042	-0.023	22.744	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	PRO	0	0.025	0.023	28.292	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.969	0.987	26.330	0.178	0.178	0.000	0.000	0.000	0.000
96	A	95	SER	0	0.002	-0.001	27.966	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.002	-0.007	30.626	0.009	0.009	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.012	0.010	33.152	0.000	0.000	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.009	0.013	35.676	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.014	0.006	39.023	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.003	0.005	42.078	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.047	-0.028	37.420	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	102	PRO	0	-0.050	-0.037	37.979	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.004	0.018	32.485	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.054	-0.044	29.636	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.000	0.001	30.676	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.034	-0.023	24.588	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	107	CYS	0	-0.065	-0.028	26.899	0.008	0.008	0.000	0.000	0.000	0.000
109	A	108	PHE	0	0.002	0.007	17.440	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	109	VAL	0	0.016	-0.015	22.897	0.015	0.015	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.798	-0.909	17.471	0.088	0.088	0.000	0.000	0.000	0.000
112	A	111	ASN	0	-0.043	-0.026	18.705	0.029	0.029	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.048	-0.007	19.922	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.049	0.025	19.817	0.013	0.013	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.049	0.016	22.533	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.028	0.009	21.605	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.032	-0.019	23.498	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	117	ILE	0	-0.035	-0.024	25.552	0.008	0.008	0.000	0.000	0.000	0.000
119	A	118	ASN	0	0.032	0.024	28.348	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.004	0.009	25.725	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	THR	0	0.008	0.003	30.340	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	121	TRP	0	0.050	0.023	29.613	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.046	-0.023	35.287	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	ARG	1	1.019	1.017	38.330	0.038	0.038	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.073	-0.043	40.672	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.012	-0.011	41.840	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.896	0.960	42.632	0.025	0.025	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.021	-0.002	39.842	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.079	-0.028	37.775	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.024	-0.010	37.745	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.865	-0.959	37.318	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.052	0.025	36.147	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.056	-0.002	32.141	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	133	TYR	0	-0.064	-0.037	25.449	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.890	-0.963	26.647	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.013	-0.008	21.800	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.006	0.003	21.253	0.031	0.031	0.000	0.000	0.000	0.000
138	A	137	PHE	0	-0.061	-0.030	20.250	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.026	0.028	16.150	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.020	0.007	11.946	0.060	0.060	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.013	0.047	12.312	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.934	0.949	7.100	-1.089	-1.089	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.954	-0.985	9.889	0.724	0.724	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.030	-0.014	10.705	-0.092	-0.092	0.000	0.000	0.000	0.000
145	A	144	SER	0	0.035	0.054	14.713	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.036	-0.045	15.813	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	HIS	0	-0.011	-0.022	14.413	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.822	0.901	19.013	0.009	0.009	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.004	0.013	19.671	0.004	0.004	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.040	0.044	23.637	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.027	-0.036	23.449	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.048	0.029	29.548	0.007	0.007	0.000	0.000	0.000	0.000
153	A	152	THR	0	-0.026	0.008	33.188	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.026	-0.018	33.783	0.007	0.007	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.003	-0.003	37.494	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	155	PRO	0	-0.055	-0.019	37.560	0.005	0.005	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.057	0.016	39.795	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.856	-0.930	42.134	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-1.005	-0.983	43.880	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.924	-0.987	41.821	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	160	ILE	0	-0.014	0.013	39.361	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	161	TYR	0	0.003	-0.014	35.801	0.000	0.000	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.894	-0.951	35.196	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.930	0.947	32.353	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.021	0.017	27.654	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.954	-0.984	30.832	0.033	0.033	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.029	-0.012	25.879	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	TRP	0	0.020	0.008	28.900	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.072	-0.017	28.296	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.062	-0.035	29.361	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.933	-0.932	31.677	0.090	0.090	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.976	-1.005	34.941	0.045	0.045	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.042	-0.036	34.342	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.073	0.056	30.109	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.019	-0.028	33.103	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.819	0.925	28.977	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.041	0.016	32.401	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.017	-0.001	32.235	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.109	-0.054	35.143	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.013	0.017	37.537	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.115	0.081	39.222	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.852	-0.929	37.728	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.086	-0.056	38.970	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.055	0.030	37.933	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.009	-0.012	36.963	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.920	0.974	39.264	-0.004	-0.004	0.000	0.000	0.000	0.000

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