FMO DATABASE

FMODB ID: V5251

Calculation Name: 5J98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J98

Chain ID: A

ChEMBL ID:

UniProt ID: A7LM73

Base Structure: X-ray

Registration Date: 2023-06-21

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3150600.847181
FMO2-HF: Nuclear repulsion	3050060.667441
FMO2-HF: Total energy	-100540.17974
FMO2-MP2: Total energy	-100833.196215

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.
-1.698	2.252	0.03	-1.599	-2.383	0.002

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 : 0.032 / q_NPA : 0.010

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	ARG	1	0.852	0.920	3.829	-2.191	-0.065	-0.014	-0.974	-1.139	0.003
4	A	4	THR	0	-0.010	-0.002	3.295	0.138	1.226	0.036	-0.450	-0.675	-0.001
5	A	5	PHE	0	-0.042	0.003	3.405	-0.922	-0.311	0.009	-0.159	-0.461	0.000
6	A	6	THR	0	0.009	-0.003	4.698	0.997	1.122	-0.001	-0.016	-0.108	0.000
7	A	7	PRO	0	-0.004	0.007	7.592	0.300	0.300	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.041	-0.034	9.731	0.088	0.088	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.043	0.033	11.330	0.092	0.092	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.020	-0.010	13.999	0.098	0.098	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.030	-0.027	17.065	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.020	-0.013	19.363	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.004	0.013	22.194	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.021	0.013	21.712	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.017	0.010	16.929	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.013	0.009	21.275	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.012	-0.013	22.443	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.029	0.021	22.301	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.055	0.013	23.799	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.018	-0.023	23.562	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.827	-0.898	20.750	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.035	0.019	23.444	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.883	0.947	27.039	0.062	0.062	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.044	-0.013	28.123	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.021	-0.013	30.238	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.027	-0.005	28.959	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.048	0.031	32.013	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.955	-0.994	29.528	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.029	-0.012	24.874	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.039	-0.023	24.017	0.017	0.017	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.020	-0.027	19.400	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.783	-0.870	18.614	0.051	0.051	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.015	0.002	17.506	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.780	0.865	20.508	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.810	-0.910	22.274	0.037	0.037	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.023	0.003	23.741	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.004	-0.012	24.129	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.848	0.944	25.532	-0.078	-0.078	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.888	0.965	28.582	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.010	-0.010	30.332	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.011	0.010	29.407	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.019	0.020	33.341	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.091	-0.060	31.497	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.001	-0.032	35.003	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.822	-0.890	38.372	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.018	0.003	41.758	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.007	-0.002	45.151	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.109	-0.051	47.575	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.074	0.043	51.147	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.734	-0.880	54.550	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.009	0.016	56.829	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.003	0.000	51.046	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.003	0.019	51.700	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.902	0.937	51.621	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.041	0.013	56.545	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.006	0.003	60.000	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.834	0.913	55.867	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.950	0.971	58.299	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.030	-0.022	55.797	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.013	0.001	52.752	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.036	-0.023	47.600	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.031	-0.019	48.346	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.030	0.002	42.589	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.048	-0.025	40.907	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.032	-0.001	37.614	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.020	0.021	35.231	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	0.034	33.226	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.029	0.000	28.751	0.017	0.017	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.058	0.027	25.078	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.032	0.031	24.535	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.027	26.208	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.068	-0.029	29.939	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.957	0.980	31.850	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.000	0.019	32.205	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.053	-0.034	34.606	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.011	0.018	35.762	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.783	-0.876	38.301	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.029	-0.004	42.147	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.073	-0.033	45.054	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.061	-0.032	40.217	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.070	0.018	40.264	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.043	0.030	36.430	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.017	0.000	33.762	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.005	-0.013	35.634	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.030	0.022	36.715	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.030	-0.007	34.390	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.826	0.922	31.180	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.896	-0.964	28.321	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.020	0.019	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.031	-0.002	25.814	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.013	0.011	24.657	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.002	0.011	24.418	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.048	0.035	22.171	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.018	0.004	19.836	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.014	-0.031	19.427	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.039	-0.027	19.939	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.027	0.024	16.433	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.024	-0.032	14.723	0.064	0.064	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.883	0.929	16.021	-0.351	-0.351	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.022	-0.019	17.083	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.028	0.020	19.133	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.883	0.925	21.617	-0.256	-0.256	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.049	0.037	23.908	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.007	-0.016	26.800	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.038	-0.030	28.130	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.841	0.910	31.250	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.003	-0.015	33.969	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.798	0.874	36.667	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.008	-0.005	39.651	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.025	0.021	42.522	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.019	-0.019	45.019	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.746	-0.847	48.261	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.019	0.015	51.120	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.035	-0.015	52.369	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.004	-0.007	55.065	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.000	-0.020	56.006	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.039	0.003	54.130	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.030	0.019	48.309	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	TRP	0	-0.032	-0.015	47.165	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.028	0.006	42.635	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.019	-0.017	44.035	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.036	0.010	35.604	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	HIS	1	0.793	0.884	39.962	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.046	0.033	36.411	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.810	-0.892	36.090	0.111	0.111	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.749	0.860	38.436	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.005	0.023	33.810	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.002	-0.008	35.905	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.006	-0.003	34.128	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.009	-0.008	34.307	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.026	-0.041	31.623	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.878	0.915	33.832	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.014	0.017	37.311	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.044	-0.008	40.085	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.050	0.019	43.689	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.049	0.001	46.872	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.748	0.873	50.248	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.009	0.005	47.903	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.009	0.032	45.928	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.045	0.016	46.980	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.019	-0.010	48.733	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.899	0.942	43.578	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.756	-0.860	44.534	0.081	0.081	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.031	-0.002	47.144	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.030	0.008	49.755	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.836	0.912	49.500	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.039	-0.007	47.252	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.063	0.019	48.898	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.001	-0.010	47.240	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.064	-0.035	41.876	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.017	0.019	40.979	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.024	-0.028	43.042	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.002	0.010	44.774	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.001	-0.011	46.702	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.022	-0.032	47.682	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.048	0.008	50.931	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.023	0.027	49.476	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.031	-0.016	53.719	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.035	-0.011	53.322	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.035	0.004	47.012	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.830	0.889	49.901	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.006	0.004	43.466	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.045	0.002	44.024	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.777	-0.856	40.044	0.035	0.035	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.023	-0.019	38.519	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.807	-0.883	33.307	0.090	0.090	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.030	-0.013	34.433	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.024	0.023	32.569	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.011	0.003	26.528	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.018	-0.021	30.698	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.008	0.004	27.924	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.044	-0.018	30.115	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.028	0.016	26.877	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.009	0.005	21.055	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.019	-0.006	16.482	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.056	0.048	23.171	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.107	-0.064	22.728	0.032	0.032	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.016	0.019	19.681	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.028	-0.046	20.410	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.029	0.004	24.181	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.008	-0.010	26.160	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.755	-0.845	28.606	0.101	0.101	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.037	-0.007	31.762	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASN	0	0.016	-0.004	28.935	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.035	0.016	31.605	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.002	0.017	29.974	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.005	0.005	27.312	0.019	0.019	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.012	-0.016	29.889	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.008	0.000	30.485	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.818	-0.922	26.514	0.246	0.246	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.767	0.869	29.075	-0.128	-0.128	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.004	0.017	30.556	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.838	0.918	32.535	-0.145	-0.145	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.019	0.010	27.010	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.007	0.002	26.984	0.019	0.019	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.061	0.025	28.546	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.001	-0.002	29.058	0.009	0.009	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.008	0.023	32.287	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.794	-0.894	35.870	0.088	0.088	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.004	0.003	38.234	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.076	-0.038	39.951	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.055	0.032	42.058	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.039	0.004	45.823	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.002	0.023	49.644	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.884	-0.933	53.096	0.042	0.042	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.064	0.020	55.737	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.882	-0.931	58.951	0.030	0.030	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.020	0.031	59.667	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.012	0.010	59.886	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.028	-0.014	54.350	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.025	0.002	56.918	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.909	0.951	58.230	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.869	-0.955	55.995	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.010	-0.003	54.044	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.080	-0.039	50.793	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.801	-0.886	46.932	0.013	0.013	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.052	-0.032	43.918	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	SER	0	0.003	-0.026	41.978	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.060	-0.029	37.556	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.033	0.014	36.412	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.075	-0.068	28.165	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.040	0.017	30.245	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.016	-0.001	24.878	0.009	0.009	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.005	0.012	28.186	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.888	-0.968	27.571	0.096	0.096	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.873	-0.931	26.481	0.158	0.158	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.041	-0.012	22.690	0.025	0.025	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.021	-0.004	19.232	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.033	0.007	18.230	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.027	-0.021	16.720	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.016	-0.012	12.569	0.083	0.083	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.009	0.028	9.661	-0.049	-0.049	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.046	-0.015	10.588	0.194	0.194	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.007	-0.010	11.023	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.013	0.017	13.581	0.041	0.041	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.018	0.008	17.059	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.003	-0.011	20.078	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.037	-0.016	21.069	0.024	0.024	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.010	-0.008	24.815	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.004	0.014	25.344	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.015	-0.010	29.881	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.872	-0.924	31.822	-0.092	-0.092	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.909	-0.958	30.991	-0.088	-0.088	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.144	-0.078	34.383	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.011	-0.021	36.908	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.020	0.022	39.203	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.066	0.021	39.235	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.041	-0.020	41.060	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.070	-0.037	43.865	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.019	0.004	43.371	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.918	-0.949	44.334	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.058	-0.028	45.362	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:MET)