FMO DATABASE

FMODB ID: ZV5GN

Calculation Name: 2IT2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IT2

Chain ID: A

ChEMBL ID:

UniProt ID: O58796

Base Structure: X-ray

Registration Date: 2023-09-23

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2170027.057969
FMO2-HF: Nuclear repulsion	2091215.329796
FMO2-HF: Total energy	-78811.728173
FMO2-MP2: Total energy	-79040.172932

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:MET)

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

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.
-4.083	-0.667	2.514	-1.668	-4.26	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.023

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	3	LEU	0	0.010	0.002	2.468	-3.100	-0.498	2.508	-1.384	-3.725	0.007
4	A	4	TYR	0	0.088	0.034	5.110	-0.026	0.060	-0.001	-0.006	-0.078	0.000
5	A	5	MET	0	0.007	0.001	8.431	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.918	0.954	5.856	-0.523	-0.523	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.012	0.001	6.943	-0.198	-0.198	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.029	0.034	9.010	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.838	-0.915	5.575	0.271	0.271	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.021	-0.018	8.637	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.067	0.034	11.171	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.932	-0.960	13.375	0.108	0.108	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.955	0.975	14.908	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.075	0.037	14.127	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.871	0.944	16.199	-0.129	-0.129	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.931	0.961	19.018	-0.091	-0.091	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.920	-0.960	17.519	0.104	0.104	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.016	-0.005	19.898	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.014	-0.016	21.632	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.010	-0.002	24.164	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.026	-0.012	23.345	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.020	-0.010	25.803	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.904	-0.953	27.580	0.058	0.058	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.074	-0.027	28.116	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.020	0.013	29.284	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.037	-0.037	31.280	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.973	1.000	33.276	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.866	0.939	34.219	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.023	36.066	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.962	-0.987	32.553	0.065	0.065	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.070	-0.038	30.546	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.762	-0.869	31.975	0.075	0.075	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.822	-0.944	33.969	0.060	0.060	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.940	-0.978	35.486	0.064	0.064	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.009	-0.005	29.105	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.012	0.022	31.225	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.007	-0.009	31.877	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.046	0.022	28.351	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.027	0.009	26.205	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.959	0.987	27.170	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.898	0.975	28.590	-0.079	-0.079	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.018	0.021	22.926	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.016	-0.033	23.364	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.070	-0.040	24.527	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.015	0.000	22.407	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.917	-0.966	19.779	0.139	0.139	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.083	-0.061	17.541	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.031	-0.039	17.272	0.010	0.010	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.028	0.009	15.227	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.035	0.039	19.940	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.005	-0.015	17.942	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.025	0.004	21.277	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.028	-0.005	23.157	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.034	-0.007	25.745	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.022	-0.024	29.326	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.008	0.001	32.401	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.918	0.938	31.821	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.024	0.013	35.935	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.093	-0.050	37.233	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.076	0.048	39.278	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.045	-0.019	35.075	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.716	-0.852	39.805	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.017	-0.014	35.550	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.034	0.027	37.104	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.012	0.008	34.098	0.001	0.001	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.892	0.954	36.078	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	74	TRP	0	0.001	-0.012	32.478	0.000	0.000	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.058	-0.022	38.901	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.011	0.005	41.134	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	77	LYN	0	-0.026	-0.002	34.898	0.005	0.005	0.000	0.000	0.000	0.000
71	A	78	TRP	0	0.043	0.026	39.153	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	79	HIS	0	0.025	0.017	36.359	0.002	0.002	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.814	0.890	37.971	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	81	GLU	-1	-0.877	-0.941	41.018	0.046	0.046	0.000	0.000	0.000	0.000
75	A	82	VAL	0	-0.037	-0.016	42.927	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.014	-0.015	45.591	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	LEU	0	0.061	0.010	48.654	0.001	0.001	0.000	0.000	0.000	0.000
78	A	85	TYR	0	0.072	0.015	50.665	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.746	-0.835	46.526	0.042	0.042	0.000	0.000	0.000	0.000
80	A	87	VAL	0	-0.001	-0.004	45.316	0.001	0.001	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.028	0.006	47.466	0.000	0.000	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.877	-0.945	49.761	0.031	0.031	0.000	0.000	0.000	0.000
83	A	90	ALA	0	-0.039	-0.018	44.857	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	ILE	0	0.047	0.014	46.855	0.000	0.000	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.887	0.962	48.043	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.839	0.920	46.619	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	94	HIS	0	-0.076	-0.029	45.156	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.882	0.947	46.424	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	96	SER	0	0.007	0.002	44.478	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.032	0.026	42.449	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	GLN	0	0.077	0.042	39.618	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.010	0.010	41.544	0.003	0.003	0.000	0.000	0.000	0.000
93	A	100	TRP	0	-0.007	-0.019	39.316	0.000	0.000	0.000	0.000	0.000	0.000
94	A	101	PHE	0	0.021	0.015	41.354	0.000	0.000	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.087	-0.047	34.959	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.051	0.036	36.937	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.785	0.878	31.033	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	105	SER	0	0.047	0.013	30.384	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	PRO	0	-0.044	0.009	30.404	0.003	0.003	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.047	-0.022	24.211	0.003	0.003	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.070	0.021	24.411	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	109	HIS	0	-0.034	-0.007	19.170	0.017	0.017	0.000	0.000	0.000	0.000
103	A	110	VAL	0	-0.008	-0.019	19.210	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.005	0.023	15.512	0.018	0.018	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.015	-0.022	14.274	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.945	0.985	12.824	-0.173	-0.173	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.043	-0.024	11.261	0.020	0.020	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.044	0.009	11.373	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.917	-0.947	13.043	0.152	0.152	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.785	-0.891	15.785	0.171	0.171	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.020	0.017	14.931	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.011	-0.003	16.345	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.939	0.974	18.783	-0.139	-0.139	0.000	0.000	0.000	0.000
114	A	121	LEU	0	0.010	0.019	20.255	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.004	0.003	19.148	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	123	ASN	0	0.031	0.005	22.116	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.002	0.018	24.572	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.060	0.035	25.084	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	126	VAL	0	0.027	0.017	25.181	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.087	-0.055	27.801	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	128	CYS	0	-0.010	0.002	30.027	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	129	GLY	0	-0.020	-0.006	31.378	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	130	PHE	0	-0.010	0.007	27.784	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	LYS	1	0.920	0.942	27.348	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	132	TYR	0	-0.013	0.024	25.601	0.002	0.002	0.000	0.000	0.000	0.000
126	A	133	SER	0	0.008	-0.005	23.335	0.010	0.010	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.110	-0.057	19.297	0.014	0.014	0.000	0.000	0.000	0.000
128	A	135	ILE	0	0.038	0.020	13.376	0.000	0.000	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.932	0.982	15.829	-0.214	-0.214	0.000	0.000	0.000	0.000
130	A	137	SER	0	0.002	-0.010	11.574	0.076	0.076	0.000	0.000	0.000	0.000
131	A	138	ILE	0	-0.024	-0.011	11.391	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	139	SER	0	0.065	0.016	11.042	0.137	0.137	0.000	0.000	0.000	0.000
133	A	140	ASN	0	-0.050	-0.009	11.173	0.094	0.094	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.847	0.895	5.617	-0.551	-0.551	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.823	0.927	3.460	0.551	1.279	0.007	-0.278	-0.457	0.001
136	A	143	LEU	0	0.063	0.026	8.041	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	144	ILE	0	0.007	0.019	11.183	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	145	VAL	0	0.004	0.012	14.618	0.004	0.004	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.864	-0.934	17.862	0.170	0.170	0.000	0.000	0.000	0.000
140	A	147	ILE	0	0.003	0.001	20.879	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.980	0.965	24.332	-0.133	-0.133	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.066	-0.060	27.035	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	THR	0	-0.028	-0.038	30.027	0.004	0.004	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.804	-0.848	32.269	0.074	0.074	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.780	0.883	30.259	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	153	MET	0	-0.008	-0.003	34.818	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.717	-0.859	35.165	0.078	0.078	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.030	0.003	38.315	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.019	0.021	42.076	0.000	0.000	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.034	-0.037	43.627	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.070	0.025	45.848	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.955	-0.979	45.564	0.042	0.042	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.086	-0.045	46.338	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	161	GLY	0	-0.004	0.000	48.107	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.957	-0.958	50.173	0.028	0.028	0.000	0.000	0.000	0.000
156	A	163	ILE	0	-0.065	-0.036	49.290	0.002	0.002	0.000	0.000	0.000	0.000
157	A	164	PHE	0	0.050	0.020	47.640	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	VAL	0	-0.051	-0.010	49.381	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.059	0.024	52.377	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	167	GLU	-1	-0.918	-0.977	53.513	0.031	0.031	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.858	-0.924	54.145	0.030	0.030	0.000	0.000	0.000	0.000
162	A	169	TYR	0	-0.017	-0.019	47.370	0.001	0.001	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.037	0.006	47.766	0.002	0.002	0.000	0.000	0.000	0.000
164	A	171	ASN	0	0.024	0.010	49.499	0.002	0.002	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.901	0.959	50.615	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.013	0.004	44.844	0.002	0.002	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.015	-0.017	45.705	0.002	0.002	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.940	-0.957	46.236	0.038	0.038	0.000	0.000	0.000	0.000
169	A	176	ILE	0	0.037	0.024	43.373	0.002	0.002	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.021	-0.028	42.024	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	ASN	0	0.013	-0.010	41.827	0.005	0.005	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.812	-0.886	43.441	0.045	0.045	0.000	0.000	0.000	0.000
173	A	180	GLN	0	-0.088	-0.050	38.767	0.004	0.004	0.000	0.000	0.000	0.000
174	A	181	MET	0	-0.026	-0.004	37.755	0.004	0.004	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.870	0.933	39.379	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	183	ARG	1	0.951	0.983	38.864	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	184	PHE	0	-0.050	-0.028	34.438	0.003	0.003	0.000	0.000	0.000	0.000
178	A	185	LYS	1	0.958	0.987	35.669	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.947	-0.965	37.494	0.056	0.056	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.789	0.888	33.479	-0.074	-0.074	0.000	0.000	0.000	0.000
181	A	188	LEU	0	0.000	0.006	31.265	0.004	0.004	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.959	0.986	33.518	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	190	ARG	1	0.916	0.960	34.414	-0.068	-0.068	0.000	0.000	0.000	0.000
184	A	191	LEU	0	0.003	-0.005	27.574	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.936	-0.971	30.835	0.070	0.070	0.000	0.000	0.000	0.000
186	A	193	SER	0	-0.014	-0.010	32.148	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.923	0.949	31.256	-0.067	-0.067	0.000	0.000	0.000	0.000
188	A	195	ILE	0	0.046	0.021	25.906	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	ASN	0	0.007	-0.022	27.505	0.007	0.007	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.021	0.018	28.754	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	LEU	0	-0.034	-0.011	22.842	0.002	0.002	0.000	0.000	0.000	0.000
192	A	199	ASN	0	-0.030	-0.012	24.012	0.012	0.012	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.947	0.995	17.799	-0.160	-0.160	0.000	0.000	0.000	0.000

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