FMO DATABASE

FMODB ID: 16JQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1932683.852389
FMO2-HF: Nuclear repulsion	1859427.678718
FMO2-HF: Total energy	-73256.173671
FMO2-MP2: Total energy	-73474.661962

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.
-4.223	-1.16	0.145	-1.433	-1.776	-0.002

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 : -0.017 / q_NPA : -0.018

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	-0.013	2.987	-2.619	0.347	0.146	-1.420	-1.693	-0.002
4	A	3	ASP	-1	-0.910	-0.941	4.622	-1.282	-1.185	-0.001	-0.013	-0.083	0.000
5	A	4	HIS	1	0.755	0.833	7.327	1.640	1.640	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.007	0.000	5.792	-0.406	-0.406	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.027	0.026	7.959	0.255	0.255	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.067	-0.026	7.229	0.021	0.021	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.008	-0.029	11.720	0.025	0.025	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.069	0.035	14.069	0.031	0.031	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.005	-0.007	13.462	0.039	0.039	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.049	-0.030	16.033	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.022	0.023	18.555	0.034	0.034	0.000	0.000	0.000	0.000
14	A	13	TYR	0	-0.007	-0.028	20.962	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.015	0.000	24.229	0.030	0.030	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.039	0.005	26.684	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.038	-0.002	29.747	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.046	0.009	31.797	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.882	-0.920	30.638	0.054	0.054	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.013	0.022	27.409	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.029	0.006	25.213	0.015	0.015	0.000	0.000	0.000	0.000
22	A	21	GLN	0	-0.019	-0.010	20.081	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.028	-0.036	19.174	0.025	0.025	0.000	0.000	0.000	0.000
24	A	23	THR	0	0.038	0.010	17.653	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	HIS	0	0.022	0.049	16.273	0.050	0.050	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.839	-0.928	13.215	-0.279	-0.279	0.000	0.000	0.000	0.000
27	A	26	PHE	0	-0.043	-0.037	12.050	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.768	-0.857	10.623	-1.284	-1.284	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.004	0.002	11.689	0.027	0.027	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.884	-0.921	12.694	-0.330	-0.330	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.827	-0.908	16.008	-0.184	-0.184	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.031	-0.030	16.717	0.012	0.012	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.044	-0.031	19.615	0.023	0.023	0.000	0.000	0.000	0.000
34	A	33	TYR	0	0.036	0.021	21.002	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.034	-0.018	23.364	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.763	-0.857	25.998	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.029	-0.011	25.799	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.888	-0.925	29.817	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.801	0.869	32.939	0.041	0.041	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.892	0.939	30.766	0.010	0.010	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.896	0.932	30.653	0.063	0.063	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.006	-0.002	24.616	0.008	0.008	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.027	-0.002	26.766	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	43	TRP	0	0.029	0.005	21.447	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.912	0.985	21.976	0.214	0.214	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.039	0.031	22.427	0.009	0.009	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.004	-0.011	25.521	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.873	-0.946	26.505	-0.205	-0.205	0.000	0.000	0.000	0.000
49	A	48	PHE	0	0.007	-0.020	20.469	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.001	0.006	25.478	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.091	-0.047	26.965	0.017	0.017	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.050	-0.023	26.040	0.008	0.008	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.052	-0.007	21.190	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.005	0.000	24.670	0.007	0.007	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.025	0.011	20.371	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.854	-0.919	24.253	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.009	0.005	25.371	0.008	0.008	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.047	-0.034	25.767	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.034	0.020	23.356	0.013	0.013	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.056	0.025	22.583	0.011	0.011	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.026	-0.025	23.628	0.020	0.020	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.020	-0.007	24.826	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	ASN	0	0.017	0.009	18.346	0.021	0.021	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.037	-0.009	22.683	0.021	0.021	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.052	-0.029	24.844	0.014	0.014	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.002	0.007	22.634	0.009	0.009	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.801	-0.908	19.894	0.220	0.220	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.812	0.920	23.437	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	68	HIS	0	-0.050	-0.023	26.276	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	ASN	0	-0.024	-0.040	21.566	0.003	0.003	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.014	0.034	24.517	0.016	0.016	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.000	0.011	25.777	0.007	0.007	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.046	-0.036	26.228	0.004	0.004	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.013	-0.007	21.451	0.008	0.008	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.017	-0.009	25.270	0.004	0.004	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.934	0.968	27.832	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.911	0.969	22.097	-0.267	-0.267	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.001	-0.001	24.660	0.017	0.017	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.078	-0.022	26.999	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.035	-0.047	29.911	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	80	THR	0	0.029	0.032	25.903	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	81	PRO	0	-0.026	-0.002	27.165	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.008	0.001	24.901	0.016	0.016	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.011	-0.014	24.332	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.026	-0.030	24.418	0.009	0.009	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.854	-0.910	21.174	0.190	0.190	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.004	-0.001	24.522	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	87	PRO	0	0.016	0.008	23.332	0.001	0.001	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.033	-0.010	20.208	0.012	0.012	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.006	0.015	23.433	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	90	THR	0	-0.050	-0.034	23.976	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.002	-0.002	25.988	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.022	-0.014	22.907	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	PRO	0	0.028	0.027	28.318	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.963	0.986	26.753	0.191	0.191	0.000	0.000	0.000	0.000
96	A	95	SER	0	-0.008	-0.012	28.097	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.003	0.000	30.750	0.008	0.008	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.006	0.003	33.243	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.014	0.011	35.756	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.002	0.003	39.118	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.008	0.006	42.165	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.037	-0.022	38.046	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	PRO	0	-0.051	-0.037	38.189	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.004	0.001	32.658	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.045	-0.037	30.331	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.016	0.010	30.787	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.013	-0.015	24.608	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	107	CYS	0	-0.063	-0.021	26.930	0.006	0.006	0.000	0.000	0.000	0.000
109	A	108	PHE	0	0.004	0.011	17.495	0.000	0.000	0.000	0.000	0.000	0.000
110	A	109	VAL	0	0.011	-0.018	22.919	0.013	0.013	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.798	-0.911	17.448	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	111	ASN	0	-0.066	-0.038	18.603	0.031	0.031	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.033	-0.005	19.790	0.009	0.009	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.040	0.025	19.827	0.017	0.017	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.055	0.015	22.432	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.019	0.021	21.482	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.048	-0.027	23.487	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	117	ILE	0	-0.032	-0.017	25.394	0.004	0.004	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.032	-0.017	28.338	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.018	0.014	25.719	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.011	-0.005	30.365	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	121	TRP	0	0.045	0.022	29.720	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.054	-0.029	35.328	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.913	0.965	38.348	0.054	0.054	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.065	-0.058	40.705	0.004	0.004	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.024	-0.018	41.815	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.893	0.950	42.620	0.037	0.037	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.009	0.006	39.891	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.054	-0.019	37.722	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.022	-0.004	37.835	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.854	-0.940	37.420	-0.062	-0.062	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.052	0.019	36.323	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.044	-0.001	32.312	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	133	TYR	0	-0.057	-0.032	25.533	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.807	-0.910	26.458	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.014	0.014	21.902	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.030	-0.031	21.095	0.029	0.029	0.000	0.000	0.000	0.000
138	A	137	PHE	0	-0.063	-0.046	20.290	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.025	0.028	16.379	0.008	0.008	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.017	0.003	11.734	0.050	0.050	0.000	0.000	0.000	0.000
141	A	140	ASN	0	0.012	0.026	12.273	-0.142	-0.142	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.836	0.890	6.917	-0.470	-0.470	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.860	-0.909	9.780	0.522	0.522	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.041	-0.019	11.093	-0.090	-0.090	0.000	0.000	0.000	0.000
145	A	144	SER	0	0.010	0.027	14.609	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.030	-0.043	15.765	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.002	-0.003	14.916	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.748	0.850	19.017	0.042	0.042	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.032	0.016	19.756	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.022	0.033	23.726	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.023	-0.029	23.642	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.061	0.035	29.671	0.009	0.009	0.000	0.000	0.000	0.000
153	A	152	THR	0	-0.014	0.012	33.304	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.009	-0.017	33.808	0.007	0.007	0.000	0.000	0.000	0.000
155	A	154	ILE	0	0.002	0.001	37.624	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	155	PRO	0	-0.072	-0.021	37.218	0.005	0.005	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.078	0.005	39.881	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.865	-0.927	42.175	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.977	-0.947	43.907	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.835	-0.909	41.617	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	160	ILE	0	-0.013	0.014	39.757	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.023	-0.038	35.766	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.851	-0.931	35.168	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.856	0.902	32.317	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.014	0.012	27.519	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.840	-0.908	30.787	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.065	0.007	25.430	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	TRP	0	0.016	0.009	29.191	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.060	-0.015	28.138	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.092	-0.048	29.206	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.926	-0.949	31.537	0.050	0.050	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.972	-0.992	34.816	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.066	-0.040	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.054	0.046	29.874	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.007	-0.016	33.002	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.815	0.920	28.712	0.022	0.022	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.049	0.012	32.334	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.034	0.009	32.345	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.079	-0.045	35.123	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.005	-0.006	37.530	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.097	0.071	39.239	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.891	-0.951	37.938	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.076	-0.039	38.895	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.079	0.042	37.830	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.018	-0.017	36.810	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.846	0.935	39.163	0.022	0.022	0.000	0.000	0.000	0.000

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