FMO DATABASE

FMODB ID: 5J3KZ

Calculation Name: 2FZ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FZ4

Chain ID: A

ChEMBL ID:

UniProt ID: O29889

Base Structure: X-ray

Registration Date: 2023-09-21

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2400930.174777
FMO2-HF: Nuclear repulsion	2320382.697826
FMO2-HF: Total energy	-80547.476951
FMO2-MP2: Total energy	-80786.085968

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:24:ILE)

Summations of interaction energy for fragment #1(A:24: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.
-10.911	-3.751	4.344	-4.193	-7.309	-0.038

Interaction energy analysis for fragmet #1(A:24:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : 0.002

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	26	GLU	-1	-0.886	-0.943	2.568	-5.787	-2.160	0.971	-2.083	-2.515	-0.010
4	A	27	ILE	0	0.000	0.002	4.991	0.433	0.472	-0.001	-0.007	-0.031	0.000
5	A	28	TYR	0	-0.031	-0.038	8.686	0.075	0.075	0.000	0.000	0.000	0.000
6	A	29	TYR	0	0.008	0.000	11.444	0.031	0.031	0.000	0.000	0.000	0.000
7	A	30	GLU	-1	-0.806	-0.871	15.253	-0.438	-0.438	0.000	0.000	0.000	0.000
8	A	31	ARG	1	0.884	0.937	18.125	0.287	0.287	0.000	0.000	0.000	0.000
9	A	32	GLY	0	0.112	0.070	20.865	0.022	0.022	0.000	0.000	0.000	0.000
10	A	33	THR	0	-0.091	-0.054	18.642	0.003	0.003	0.000	0.000	0.000	0.000
11	A	34	ILE	0	0.049	0.031	12.694	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	35	VAL	0	-0.048	-0.024	11.635	0.052	0.052	0.000	0.000	0.000	0.000
13	A	36	VAL	0	0.024	0.010	8.652	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	37	LYS	1	0.885	0.948	6.013	1.509	1.509	0.000	0.000	0.000	0.000
15	A	38	GLY	0	0.046	0.027	4.574	-0.877	-0.849	-0.001	-0.027	0.001	0.000
16	A	39	ASP	-1	-0.744	-0.865	5.344	-0.558	-0.382	-0.001	-0.007	-0.169	0.000
17	A	40	ALA	0	-0.048	-0.027	7.761	0.081	0.081	0.000	0.000	0.000	0.000
18	A	41	HIS	0	-0.059	-0.031	10.657	0.191	0.191	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.013	0.029	11.272	0.084	0.084	0.000	0.000	0.000	0.000
20	A	43	PRO	0	0.036	0.014	13.235	0.057	0.057	0.000	0.000	0.000	0.000
21	A	44	HIS	0	-0.064	-0.044	16.727	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	45	ALA	0	-0.002	0.029	15.060	0.022	0.022	0.000	0.000	0.000	0.000
23	A	46	LYS	1	0.912	0.958	17.001	0.378	0.378	0.000	0.000	0.000	0.000
24	A	47	PHE	0	0.032	0.015	14.551	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	48	ASP	-1	-0.805	-0.883	17.245	-0.329	-0.329	0.000	0.000	0.000	0.000
26	A	49	SER	0	0.019	-0.004	18.135	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	50	ARG	1	0.811	0.900	19.781	0.369	0.369	0.000	0.000	0.000	0.000
28	A	51	SER	0	-0.012	-0.023	16.064	0.037	0.037	0.000	0.000	0.000	0.000
29	A	52	GLY	0	-0.022	0.010	15.227	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	53	THR	0	0.001	0.012	11.516	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	54	TYR	0	0.007	-0.005	12.453	0.130	0.130	0.000	0.000	0.000	0.000
32	A	55	ARG	1	0.745	0.840	13.599	0.425	0.425	0.000	0.000	0.000	0.000
33	A	56	ALA	0	0.044	0.025	16.153	0.052	0.052	0.000	0.000	0.000	0.000
34	A	57	LEU	0	-0.006	-0.006	17.964	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	58	ALA	0	0.035	0.014	18.238	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	59	PHE	0	-0.020	-0.001	18.481	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	60	ARG	1	0.834	0.921	17.292	0.407	0.407	0.000	0.000	0.000	0.000
38	A	61	TYR	0	-0.013	-0.036	12.674	0.013	0.013	0.000	0.000	0.000	0.000
39	A	62	ARG	1	0.750	0.870	14.835	0.256	0.256	0.000	0.000	0.000	0.000
40	A	63	ASP	-1	-0.772	-0.873	15.901	-0.417	-0.417	0.000	0.000	0.000	0.000
41	A	64	ILE	0	-0.045	-0.021	11.304	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	65	ILE	0	0.018	0.022	10.455	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	66	GLU	-1	-0.785	-0.884	12.028	-0.360	-0.360	0.000	0.000	0.000	0.000
44	A	67	TYR	0	-0.083	-0.046	10.423	0.136	0.136	0.000	0.000	0.000	0.000
45	A	68	PHE	0	0.012	-0.003	7.915	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.903	-0.953	9.746	-0.481	-0.481	0.000	0.000	0.000	0.000
47	A	70	SER	0	-0.098	-0.070	11.377	0.102	0.102	0.000	0.000	0.000	0.000
48	A	71	ASN	0	-0.112	-0.063	11.263	0.131	0.131	0.000	0.000	0.000	0.000
49	A	72	GLY	0	-0.011	0.002	10.008	0.075	0.075	0.000	0.000	0.000	0.000
50	A	73	ILE	0	-0.088	-0.034	5.362	0.162	0.162	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.891	-0.954	2.693	-1.397	-0.842	0.761	-0.339	-0.976	-0.002
52	A	75	PHE	0	-0.054	-0.041	2.592	-3.815	-1.866	1.889	-1.727	-2.111	-0.023
53	A	76	VAL	0	0.012	0.009	2.564	-0.421	0.362	0.727	0.001	-1.510	-0.003
54	A	77	ASP	-1	-0.744	-0.871	4.879	-0.900	-0.897	-0.001	-0.004	0.002	0.000
55	A	78	ASN	0	-0.049	-0.027	7.365	0.316	0.316	0.000	0.000	0.000	0.000
56	A	79	ALA	0	-0.049	-0.032	10.272	0.120	0.120	0.000	0.000	0.000	0.000
57	A	80	ALA	0	0.002	-0.008	12.836	0.115	0.115	0.000	0.000	0.000	0.000
58	A	81	ASP	-1	-0.893	-0.926	14.601	-0.354	-0.354	0.000	0.000	0.000	0.000
59	A	82	PRO	0	0.015	0.007	16.372	0.044	0.044	0.000	0.000	0.000	0.000
60	A	83	ILE	0	-0.007	0.009	19.577	0.014	0.014	0.000	0.000	0.000	0.000
61	A	84	PRO	0	-0.010	-0.007	22.526	0.001	0.001	0.000	0.000	0.000	0.000
62	A	85	THR	0	-0.021	-0.026	23.559	0.013	0.013	0.000	0.000	0.000	0.000
63	A	86	PRO	0	-0.046	-0.003	25.033	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	87	TYR	0	-0.053	-0.059	27.622	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	88	PHE	0	-0.020	-0.020	28.500	0.007	0.007	0.000	0.000	0.000	0.000
66	A	89	ASP	-1	-0.843	-0.908	31.562	-0.092	-0.092	0.000	0.000	0.000	0.000
67	A	90	ALA	0	-0.020	0.001	34.490	0.006	0.006	0.000	0.000	0.000	0.000
68	A	91	GLU	-1	-0.897	-0.923	37.604	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	92	ILE	0	0.036	0.032	35.312	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	93	SER	0	-0.058	-0.055	39.184	0.001	0.001	0.000	0.000	0.000	0.000
71	A	94	LEU	0	-0.065	-0.018	38.120	0.000	0.000	0.000	0.000	0.000	0.000
72	A	95	ARG	1	0.911	0.949	42.454	0.072	0.072	0.000	0.000	0.000	0.000
73	A	96	ASP	-1	-0.777	-0.884	43.306	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	97	TYR	0	0.025	0.003	42.870	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	98	GLN	0	-0.031	-0.015	41.011	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	99	GLU	-1	-0.804	-0.906	38.475	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.870	0.919	37.843	0.065	0.065	0.000	0.000	0.000	0.000
78	A	101	ALA	0	-0.096	-0.051	37.914	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	102	LEU	0	0.053	0.033	32.940	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	103	GLU	-1	-0.899	-0.951	33.363	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.872	0.926	32.927	0.096	0.096	0.000	0.000	0.000	0.000
82	A	105	TRP	0	-0.029	-0.005	28.263	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	106	LEU	0	0.039	0.014	29.030	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	107	VAL	0	-0.018	0.008	27.984	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.882	-0.945	24.590	-0.238	-0.238	0.000	0.000	0.000	0.000
86	A	109	LYS	1	0.839	0.925	23.508	0.180	0.180	0.000	0.000	0.000	0.000
87	A	110	ARG	1	0.838	0.922	21.061	0.330	0.330	0.000	0.000	0.000	0.000
88	A	111	GLY	0	0.015	0.010	26.770	0.001	0.001	0.000	0.000	0.000	0.000
89	A	112	CYS	0	-0.103	-0.037	30.458	0.001	0.001	0.000	0.000	0.000	0.000
90	A	113	ILE	0	0.001	0.011	33.956	0.005	0.005	0.000	0.000	0.000	0.000
91	A	114	VAL	0	0.000	0.006	36.856	0.001	0.001	0.000	0.000	0.000	0.000
92	A	115	LEU	0	-0.002	-0.005	40.370	0.003	0.003	0.000	0.000	0.000	0.000
93	A	116	PRO	0	0.012	0.014	43.172	0.000	0.000	0.000	0.000	0.000	0.000
94	A	117	THR	0	-0.026	-0.020	44.767	0.002	0.002	0.000	0.000	0.000	0.000
95	A	118	GLY	0	0.115	0.046	44.746	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	119	SER	0	0.004	-0.006	44.190	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	120	GLY	0	0.006	-0.010	43.528	0.000	0.000	0.000	0.000	0.000	0.000
98	A	121	LYS	1	0.803	0.905	39.630	0.102	0.102	0.000	0.000	0.000	0.000
99	A	122	THR	0	0.018	0.008	38.760	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	123	HIS	0	0.060	0.035	38.595	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	124	VAL	0	-0.011	-0.015	36.242	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	125	ALA	0	0.004	0.002	34.286	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	126	MET	0	0.013	0.028	33.668	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	127	ALA	0	0.029	0.013	34.395	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	128	ALA	0	-0.007	-0.006	30.737	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	129	ILE	0	-0.016	-0.010	29.727	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	130	ASN	0	0.022	0.013	29.789	0.000	0.000	0.000	0.000	0.000	0.000
108	A	131	GLU	-1	-0.912	-0.958	29.345	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	132	LEU	0	-0.085	-0.038	24.792	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	133	SER	0	0.026	0.018	26.343	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	134	THR	0	-0.027	-0.007	21.737	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	135	PRO	0	-0.007	0.029	21.904	0.012	0.012	0.000	0.000	0.000	0.000
113	A	136	THR	0	-0.015	-0.033	24.341	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.054	-0.006	27.152	0.011	0.011	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.015	0.005	28.974	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	139	VAL	0	-0.014	-0.007	30.857	0.003	0.003	0.000	0.000	0.000	0.000
117	A	140	VAL	0	0.019	0.011	33.777	0.004	0.004	0.000	0.000	0.000	0.000
118	A	141	PRO	0	0.016	0.013	37.609	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	142	THR	0	-0.018	-0.030	40.423	0.007	0.007	0.000	0.000	0.000	0.000
120	A	143	LEU	0	0.050	0.005	40.871	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.002	0.010	42.288	0.000	0.000	0.000	0.000	0.000	0.000
122	A	145	LEU	0	0.059	0.027	41.674	0.001	0.001	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.026	0.016	38.670	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.791	-0.873	40.116	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	148	GLN	0	-0.016	-0.015	42.653	0.000	0.000	0.000	0.000	0.000	0.000
126	A	149	TRP	0	-0.005	-0.016	36.236	0.000	0.000	0.000	0.000	0.000	0.000
127	A	150	LYS	1	0.883	0.935	37.800	0.098	0.098	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.964	-0.972	39.467	-0.075	-0.075	0.000	0.000	0.000	0.000
129	A	152	ARG	1	0.776	0.873	40.445	0.092	0.092	0.000	0.000	0.000	0.000
130	A	153	LEU	0	0.028	-0.007	33.717	0.000	0.000	0.000	0.000	0.000	0.000
131	A	154	GLY	0	0.008	0.012	37.144	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	155	ILE	0	-0.040	-0.017	37.389	0.003	0.003	0.000	0.000	0.000	0.000
133	A	156	PHE	0	-0.007	-0.006	33.880	0.001	0.001	0.000	0.000	0.000	0.000
134	A	157	GLY	0	0.005	0.014	35.234	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	158	GLU	-1	-0.958	-0.988	35.899	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	159	GLU	-1	-0.878	-0.932	34.073	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	160	TYR	0	-0.056	-0.049	30.736	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	161	VAL	0	0.019	0.017	31.890	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	162	GLY	0	0.023	0.012	34.052	0.005	0.005	0.000	0.000	0.000	0.000
140	A	163	GLU	-1	-0.774	-0.826	34.854	-0.108	-0.108	0.000	0.000	0.000	0.000
141	A	164	PHE	0	0.029	0.017	29.840	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	165	SER	0	-0.005	-0.009	33.775	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	166	GLY	0	0.000	-0.016	36.448	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	167	ARG	1	0.715	0.820	38.956	0.098	0.098	0.000	0.000	0.000	0.000
145	A	168	ILE	0	0.000	0.005	36.346	0.004	0.004	0.000	0.000	0.000	0.000
146	A	169	LYS	1	0.833	0.926	32.526	0.143	0.143	0.000	0.000	0.000	0.000
147	A	170	GLU	-1	-0.814	-0.882	31.970	-0.124	-0.124	0.000	0.000	0.000	0.000
148	A	171	LEU	0	-0.028	-0.029	25.703	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	172	LYS	1	0.840	0.912	28.245	0.114	0.114	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.013	0.014	26.646	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.021	0.022	27.797	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.032	0.004	29.651	0.008	0.008	0.000	0.000	0.000	0.000
153	A	176	VAL	0	0.028	0.008	31.736	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	177	SER	0	-0.038	-0.048	32.327	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	178	THR	0	-0.029	-0.039	34.371	0.001	0.001	0.000	0.000	0.000	0.000
156	A	179	TYR	0	-0.014	-0.026	34.527	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.819	-0.886	34.425	-0.133	-0.133	0.000	0.000	0.000	0.000
158	A	181	SER	0	-0.070	-0.049	34.228	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	182	ALA	0	0.055	0.015	30.625	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	183	TYR	0	-0.028	-0.015	29.931	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	184	VAL	0	-0.060	-0.033	30.671	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	185	ASN	0	-0.040	-0.016	29.535	0.003	0.003	0.000	0.000	0.000	0.000
163	A	186	ALA	0	0.068	0.045	26.293	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	187	GLU	-1	-0.869	-0.939	23.627	-0.246	-0.246	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.849	0.931	22.953	0.186	0.186	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.010	0.006	24.491	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	190	GLY	0	0.038	0.022	22.122	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	191	ASN	0	-0.010	-0.021	16.612	0.032	0.032	0.000	0.000	0.000	0.000
169	A	192	ARG	1	0.829	0.905	18.895	0.280	0.280	0.000	0.000	0.000	0.000
170	A	193	PHE	0	0.025	0.010	21.574	0.017	0.017	0.000	0.000	0.000	0.000
171	A	194	MET	0	0.004	0.002	16.278	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.013	-0.009	21.375	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	196	LEU	0	-0.012	-0.009	24.943	0.004	0.004	0.000	0.000	0.000	0.000
174	A	197	ILE	0	-0.002	0.004	27.425	0.005	0.005	0.000	0.000	0.000	0.000
175	A	198	PHE	0	0.028	0.005	29.057	0.000	0.000	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.729	-0.858	33.752	-0.107	-0.107	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.786	-0.885	34.854	-0.147	-0.147	0.000	0.000	0.000	0.000
178	A	201	VAL	0	-0.030	-0.028	38.847	0.006	0.006	0.000	0.000	0.000	0.000
179	A	202	HIS	0	-0.062	-0.035	42.494	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	203	HIS	0	-0.007	0.002	36.644	0.001	0.001	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.005	0.013	37.608	0.004	0.004	0.000	0.000	0.000	0.000
182	A	205	PRO	0	0.005	0.002	38.286	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	206	ALA	0	0.053	0.025	35.177	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.872	-0.940	33.851	-0.174	-0.174	0.000	0.000	0.000	0.000
185	A	208	SER	0	-0.055	-0.028	34.004	0.001	0.001	0.000	0.000	0.000	0.000
186	A	209	TYR	0	-0.032	-0.029	32.397	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	210	VAL	0	0.023	0.015	29.838	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	211	GLN	0	-0.043	-0.023	28.841	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	212	ILE	0	-0.016	-0.010	27.675	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	213	ALA	0	0.014	0.015	26.594	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	214	GLN	0	-0.044	-0.011	24.717	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	215	MET	0	-0.009	-0.002	23.016	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	216	SER	0	-0.021	-0.007	22.114	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	217	ILE	0	0.044	0.017	16.430	0.001	0.001	0.000	0.000	0.000	0.000
195	A	218	ALA	0	-0.026	0.016	19.446	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	219	PRO	0	0.015	0.016	18.347	0.013	0.013	0.000	0.000	0.000	0.000
197	A	220	PHE	0	0.032	0.018	20.518	0.017	0.017	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.763	0.836	22.208	0.310	0.310	0.000	0.000	0.000	0.000
199	A	222	LEU	0	0.044	0.031	27.284	0.008	0.008	0.000	0.000	0.000	0.000
200	A	223	GLY	0	0.051	0.032	30.977	0.003	0.003	0.000	0.000	0.000	0.000
201	A	224	LEU	0	0.006	-0.005	33.821	0.006	0.006	0.000	0.000	0.000	0.000
202	A	225	THR	0	0.021	0.004	37.176	0.005	0.005	0.000	0.000	0.000	0.000
203	A	226	ALA	0	-0.005	-0.012	40.719	0.001	0.001	0.000	0.000	0.000	0.000
204	A	227	THR	0	-0.017	-0.012	44.224	0.001	0.001	0.000	0.000	0.000	0.000
205	A	228	PHE	0	-0.073	-0.028	47.112	0.003	0.003	0.000	0.000	0.000	0.000
206	A	229	GLU	-1	-0.947	-0.963	46.962	-0.078	-0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ILE)