FMO DATABASE

FMODB ID: 529JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3147415.005045
FMO2-HF: Nuclear repulsion	3046876.245829
FMO2-HF: Total energy	-100538.759217
FMO2-MP2: Total energy	-100831.686645

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.
-3.206	6.5919492087119E-17	0	-1.098	-2.109	-0.001

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 : -0.009 / q_NPA : -0.032

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	0.936	0.966	3.664	-2.435	-0.573	-0.016	-0.676	-1.170	0.000
4	A	4	THR	0	-0.023	-0.005	3.520	-0.709	0.084	0.016	-0.296	-0.513	-0.001
5	A	5	PHE	0	-0.010	0.012	3.693	-0.504	-0.030	0.001	-0.111	-0.365	0.000
6	A	6	THR	0	-0.020	-0.077	4.697	0.924	1.001	-0.001	-0.015	-0.061	0.000
7	A	7	PRO	0	-0.010	0.074	7.813	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.035	-0.028	9.644	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.051	0.031	11.616	0.043	0.043	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.014	-0.010	14.001	0.070	0.070	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.040	-0.019	16.590	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.014	-0.004	19.125	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.004	0.000	22.263	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.013	0.004	21.517	-0.036	-0.036	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.027	0.011	16.871	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.010	0.012	21.143	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.010	-0.012	22.635	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.058	0.039	22.320	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.049	0.008	24.065	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.056	-0.039	23.495	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.854	-0.927	20.743	-0.334	-0.334	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.047	0.016	23.612	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.946	0.984	26.961	0.193	0.193	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.059	-0.021	28.475	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.016	-0.009	30.325	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.014	-0.003	29.364	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.025	0.016	31.850	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-1.009	-1.015	29.976	-0.123	-0.123	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.062	-0.026	24.752	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.026	-0.015	24.197	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.007	-0.005	19.633	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.839	-0.913	18.727	-0.234	-0.234	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.000	-0.009	17.944	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.917	0.956	20.399	0.132	0.132	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.879	-0.941	22.705	-0.138	-0.138	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.018	0.001	24.645	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.009	-0.012	24.358	0.013	0.013	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.915	0.970	25.185	0.084	0.084	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.932	0.985	29.072	0.100	0.100	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.051	-0.028	31.043	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.032	0.033	29.875	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.018	0.020	33.755	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.070	-0.047	31.827	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.008	-0.033	35.342	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.828	-0.848	38.561	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.003	0.018	42.027	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.017	0.016	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.065	-0.029	47.642	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.061	0.024	51.087	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.802	-0.930	54.670	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.013	0.006	57.130	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.030	-0.015	51.411	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.015	0.028	52.049	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.874	0.917	51.734	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.029	0.021	56.783	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.006	0.001	60.500	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.872	0.923	55.943	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.958	0.981	58.095	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.032	0.016	55.441	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.029	-0.009	53.116	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.038	-0.031	47.811	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.029	-0.021	48.498	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.024	0.004	42.651	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.043	-0.024	41.300	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.036	0.004	37.718	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.036	0.041	35.336	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.024	33.345	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.013	-0.016	29.093	0.013	0.013	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.055	0.028	25.597	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.049	0.024	24.775	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.010	0.015	26.634	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.062	-0.023	30.343	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.987	0.994	31.951	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.029	0.005	32.445	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.069	-0.043	34.771	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.010	0.009	36.195	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.791	-0.900	38.895	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.010	-0.015	42.689	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.041	-0.015	45.366	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.082	-0.021	40.801	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.066	0.015	40.919	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.060	0.027	36.773	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	TRP	0	0.000	-0.006	33.542	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.027	35.798	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.001	-0.014	36.849	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.045	-0.013	34.525	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.901	0.970	31.246	0.024	0.024	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.897	-0.961	28.530	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.009	-0.009	29.867	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.060	0.015	26.200	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.016	0.020	25.021	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.013	0.021	24.637	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.059	0.042	22.534	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.027	-0.009	20.151	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.045	-0.070	19.767	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.025	-0.015	20.295	0.022	0.022	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.017	0.019	16.692	0.018	0.018	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.027	-0.020	14.387	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.900	0.944	16.194	-0.209	-0.209	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.025	-0.025	16.897	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	PHE	0	0.007	0.003	19.665	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.874	0.908	21.876	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.084	0.056	23.940	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.008	0.014	26.604	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.041	-0.029	28.417	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.891	0.931	31.514	0.033	0.033	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.007	-0.009	34.270	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.926	0.955	36.989	0.031	0.031	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.009	0.007	39.981	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.027	0.018	42.818	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.007	-0.003	45.308	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.813	-0.915	48.536	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.024	0.013	51.178	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.025	-0.012	52.897	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.024	-0.026	55.194	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.017	0.012	56.280	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.016	-0.002	54.221	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.039	0.026	48.160	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	TRP	0	-0.027	0.001	47.268	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.025	0.009	42.891	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.030	-0.035	44.342	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	HIS	0	0.032	0.008	35.810	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	HIS	1	0.821	0.912	40.169	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.032	0.032	36.262	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.857	-0.897	36.023	0.058	0.058	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.752	0.862	38.213	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.007	0.026	34.150	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	SER	0	0.011	0.011	36.422	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.012	-0.010	34.283	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.013	-0.003	34.699	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.033	-0.034	31.983	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.930	0.947	34.198	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.009	0.013	37.616	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.020	0.002	40.291	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.037	0.016	43.737	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.054	0.015	46.846	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.839	0.914	50.273	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.036	-0.012	48.025	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.008	0.029	46.238	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.045	0.018	47.449	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.034	-0.003	49.183	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.945	0.978	44.685	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.824	-0.920	44.505	0.038	0.038	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.048	-0.013	47.245	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.015	0.007	50.007	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.933	0.981	49.694	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.036	0.002	47.249	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.071	0.034	49.150	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.013	-0.013	47.014	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.053	-0.056	41.698	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.008	0.010	41.124	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.027	-0.029	43.181	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.004	0.001	44.884	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.003	-0.003	46.717	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.003	-0.027	47.824	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.032	0.000	50.993	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.027	0.022	49.563	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.071	-0.033	53.791	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.009	0.007	53.024	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.048	0.009	48.105	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.942	0.986	50.143	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.011	-0.002	43.971	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.041	0.006	43.897	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.918	-0.964	40.873	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.015	-0.003	38.984	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.836	-0.906	33.469	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.051	-0.021	34.228	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.026	0.021	32.974	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.011	0.000	26.702	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.032	-0.026	31.003	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.017	-0.002	28.128	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.033	-0.011	30.300	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.020	0.023	27.085	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.004	0.009	21.063	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.015	-0.003	16.633	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.041	0.045	23.005	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	MET	0	-0.096	-0.059	22.738	0.015	0.015	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.003	0.010	20.047	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.033	-0.030	20.612	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.033	0.001	24.260	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.019	0.008	26.381	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.756	-0.858	28.725	0.063	0.063	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.051	-0.015	31.638	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.014	-0.021	28.112	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.045	0.017	31.715	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.000	0.002	29.980	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.008	0.011	27.121	0.013	0.013	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.046	0.015	30.270	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.007	-0.001	31.648	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.832	-0.925	26.337	0.182	0.182	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.793	0.884	29.081	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.037	-0.006	30.526	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.931	0.958	32.172	-0.088	-0.088	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.018	0.015	26.996	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.010	-0.003	26.873	0.011	0.011	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.049	0.027	28.349	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.005	-0.013	29.122	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.013	0.021	32.448	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.822	-0.929	35.886	0.039	0.039	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.013	-0.018	38.497	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.059	-0.023	40.202	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.044	0.028	42.291	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.040	0.004	45.999	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.008	0.016	49.729	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.961	-1.014	53.103	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.044	0.018	55.687	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.927	-0.968	59.127	0.008	0.008	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.018	-0.004	59.742	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.023	0.036	59.826	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.050	-0.016	54.610	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.014	0.020	56.987	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.939	0.969	58.201	0.006	0.006	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.898	-0.964	56.087	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.023	-0.015	54.308	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.077	-0.036	50.870	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.872	-0.940	46.932	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.064	-0.034	43.975	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.006	-0.075	42.161	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.042	-0.021	37.684	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.036	0.017	36.722	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.063	-0.055	28.527	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.000	-0.003	30.494	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.005	0.008	25.150	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.010	0.019	28.511	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.933	-0.998	27.573	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.887	-0.948	26.447	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.016	-0.001	22.779	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.030	-0.024	19.490	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.012	0.009	18.509	0.025	0.025	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.010	-0.010	16.590	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.010	-0.010	12.019	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.005	0.014	9.737	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	CYS	0	-0.069	-0.025	10.734	0.108	0.108	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.006	-0.003	12.840	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.038	0.019	13.888	0.011	0.011	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.038	-0.003	17.030	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.003	-0.011	20.071	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.009	-0.003	20.857	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.008	0.000	24.758	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.065	0.028	25.594	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.016	-0.018	29.937	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.918	-0.948	32.504	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.938	-0.971	32.098	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.135	-0.038	34.865	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.030	-0.032	37.209	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.043	0.024	39.276	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.045	0.019	39.831	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.047	-0.034	41.601	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.062	-0.035	44.363	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.024	-0.002	43.928	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.889	-0.935	44.707	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.069	-0.030	45.931	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)