FMO DATABASE

FMODB ID: JLJY9

Calculation Name: 1UFO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UFO

Chain ID: A

ChEMBL ID:

UniProt ID: P83821

Base Structure: X-ray

Registration Date: 2023-09-20

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2984510.02787
FMO2-HF: Nuclear repulsion	2894960.970649
FMO2-HF: Total energy	-89549.057221
FMO2-MP2: Total energy	-89816.52878

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.
-14.903	-5.222	17.429	-8.652	-18.458	-0.052

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 : -0.037 / q_NPA : 0.003

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	VAL	0	0.021	0.008	2.617	-3.096	-0.031	0.906	-1.617	-2.354	-0.010
4	A	4	ARG	1	0.841	0.914	4.559	-0.138	-0.077	-0.001	-0.015	-0.045	0.000
5	A	5	THR	0	-0.001	-0.009	8.156	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.872	-0.921	11.107	0.370	0.370	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.841	0.892	13.846	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.025	0.022	13.916	0.036	0.036	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.016	0.008	17.927	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.016	-0.015	17.229	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.031	0.021	21.741	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.000	-0.010	25.092	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.014	0.027	23.611	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.005	0.010	21.754	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.013	-0.016	16.657	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.019	0.002	14.462	0.030	0.030	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.030	0.008	11.970	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.870	0.932	7.468	1.303	1.303	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.022	-0.009	7.253	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.010	0.005	2.706	-1.506	-2.653	4.994	-1.391	-2.456	0.009
21	A	21	GLU	-1	-0.839	-0.938	2.749	2.986	5.480	3.424	-2.033	-3.885	-0.022
22	A	22	ALA	0	-0.008	-0.007	2.452	-4.007	-3.909	3.543	-1.178	-2.464	0.004
23	A	23	PRO	0	-0.062	-0.028	3.261	-2.828	-2.068	0.083	-0.184	-0.660	-0.004
24	A	24	LYS	1	0.853	0.922	5.352	1.719	1.719	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.004	-0.008	7.000	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.013	0.005	8.896	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.017	-0.014	11.521	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.018	0.005	12.863	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.022	-0.023	15.273	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	0.001	17.187	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.035	0.009	20.850	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.034	0.017	22.015	0.014	0.014	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.029	-0.013	25.402	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.007	-0.023	28.191	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.037	0.010	24.467	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.040	0.009	22.070	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.757	0.839	18.570	0.102	0.102	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.838	-0.931	17.178	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.015	0.008	17.128	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.001	-0.010	17.083	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.007	-0.004	12.553	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.034	-0.007	13.018	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.044	-0.003	14.880	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.054	-0.027	11.993	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.007	0.004	10.551	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.012	-0.013	7.216	0.094	0.094	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.032	-0.037	6.732	-0.394	-0.394	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.047	0.021	5.019	-0.422	-0.284	-0.001	-0.018	-0.118	0.000
49	A	49	GLU	-1	-0.837	-0.917	2.244	-6.412	-4.158	2.250	-1.865	-2.639	-0.011
50	A	50	ARG	1	0.853	0.932	2.957	-1.620	-0.119	1.106	-0.503	-2.104	-0.016
51	A	51	GLY	0	0.044	0.018	2.469	-1.409	-0.307	1.025	-0.695	-1.432	-0.002
52	A	52	PHE	0	-0.051	-0.023	3.016	2.120	1.475	0.100	0.847	-0.301	0.000
53	A	53	LEU	0	0.020	0.011	6.588	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.034	-0.020	8.481	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.027	0.011	10.797	0.088	0.088	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.040	0.031	14.285	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.016	-0.004	17.258	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.781	-0.884	20.664	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.004	0.012	23.740	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.033	0.005	26.482	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.808	0.893	29.988	0.071	0.071	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.008	-0.006	26.715	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.050	0.016	25.366	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.836	-0.885	22.928	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.689	0.832	26.707	0.093	0.093	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.870	-0.929	29.444	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.016	0.009	33.189	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.009	0.001	34.191	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.058	0.029	31.308	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.015	-0.001	33.194	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.050	0.020	35.583	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.026	-0.029	37.805	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.967	0.974	39.357	0.086	0.086	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.043	0.044	41.720	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.061	0.023	43.195	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.872	0.926	42.837	0.056	0.056	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.033	0.003	34.647	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.050	0.003	38.132	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.754	-0.865	37.935	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.845	-0.933	37.475	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.060	-0.025	32.849	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.041	0.004	32.993	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.883	0.946	34.485	0.068	0.068	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.022	-0.010	29.799	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.015	-0.013	29.787	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.015	-0.010	30.057	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.003	0.006	31.437	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.018	0.003	22.780	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.867	0.920	26.375	0.083	0.083	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.838	-0.889	27.116	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.748	-0.867	25.895	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.023	-0.015	22.825	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.865	0.936	22.718	0.077	0.077	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.847	0.902	24.008	0.049	0.049	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.049	-0.027	19.405	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.000	-0.004	19.125	0.012	0.012	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.817	-0.914	19.652	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.868	-0.926	20.930	0.077	0.077	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.036	-0.020	16.068	0.029	0.029	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.936	-0.973	16.848	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.855	0.919	17.971	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.815	0.918	16.763	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.048	-0.040	12.813	0.043	0.043	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.038	0.038	13.896	0.033	0.033	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.051	-0.011	9.508	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.029	-0.025	11.762	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.045	0.055	13.062	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.028	-0.009	12.327	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.043	0.017	15.697	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.010	0.003	16.169	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.028	0.024	18.012	0.026	0.026	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.003	0.000	21.268	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.006	-0.014	22.618	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.043	-0.020	26.440	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.082	0.031	23.680	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.020	-0.004	23.990	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.035	-0.017	24.911	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.012	0.006	25.452	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.038	0.022	22.917	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.023	-0.002	24.625	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.049	-0.019	27.794	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.013	-0.005	23.469	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.017	0.005	23.738	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.018	-0.006	27.378	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.908	-0.946	29.636	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.020	0.003	29.555	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.014	-0.002	20.866	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.869	0.919	24.016	0.101	0.101	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.015	0.033	18.822	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.916	0.937	15.639	0.268	0.268	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.000	-0.004	18.018	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.014	-0.004	18.154	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.025	0.000	14.877	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.012	-0.002	19.272	0.015	0.015	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.006	-0.011	16.553	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.001	22.595	0.018	0.018	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.036	0.006	25.927	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.077	-0.048	27.843	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.106	0.037	29.844	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.020	-0.015	31.148	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.009	0.032	33.831	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	MET	0	0.003	-0.009	34.598	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.894	0.939	36.735	0.125	0.125	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.034	0.023	40.292	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.010	0.010	41.034	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.064	0.023	43.926	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.008	-0.009	46.999	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.064	-0.019	42.389	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.006	0.010	45.632	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.063	-0.043	42.371	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.845	-0.927	44.925	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.801	-0.881	40.254	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.060	0.009	42.818	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.011	0.004	39.460	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.010	-0.008	37.819	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.010	-0.012	39.661	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.003	0.003	39.891	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.034	-0.010	34.801	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.061	-0.056	38.141	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.048	-0.010	40.624	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.028	0.020	39.404	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.031	-0.006	36.155	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.019	0.025	31.331	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.008	0.001	32.151	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.104	-0.066	33.312	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.958	0.992	34.333	0.095	0.095	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.036	0.006	32.458	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.861	-0.928	32.403	-0.098	-0.098	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.049	-0.021	32.707	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.001	-0.048	27.724	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.037	-0.017	27.433	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.020	0.020	27.474	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.013	0.004	21.853	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.003	0.003	20.112	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.012	0.004	21.447	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.003	0.013	18.983	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.039	0.027	22.070	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.027	-0.006	19.196	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.022	-0.049	23.456	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.070	0.045	26.472	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.028	0.010	28.258	0.012	0.012	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.914	0.959	31.490	0.167	0.167	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.774	-0.859	29.511	-0.191	-0.191	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.021	-0.004	32.021	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.033	-0.003	31.055	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.062	-0.032	30.173	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.001	0.007	32.191	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.120	0.064	31.153	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.051	0.029	33.372	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.846	0.920	33.773	0.127	0.127	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.023	0.034	28.427	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.876	-0.959	31.423	-0.157	-0.157	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.884	0.953	33.518	0.115	0.115	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.032	-0.018	29.826	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.029	0.001	27.818	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.841	-0.875	31.791	-0.121	-0.121	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.037	-0.020	35.029	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.025	0.003	29.271	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.858	0.908	32.696	0.119	0.119	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.074	-0.041	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.023	0.022	33.143	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.081	-0.038	25.894	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.006	-0.003	31.134	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.928	-0.957	29.499	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.006	0.000	28.104	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.885	0.924	23.626	0.192	0.192	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.043	0.063	24.029	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.037	-0.027	23.329	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.982	0.985	25.249	0.188	0.188	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.014	0.006	22.640	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.005	-0.011	24.658	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.795	-0.866	23.497	-0.345	-0.345	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.899	-0.973	26.823	-0.177	-0.177	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.041	-0.029	29.681	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.004	0.031	26.481	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.029	-0.002	28.238	0.014	0.014	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.082	-0.055	27.689	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.036	-0.028	24.069	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.008	0.018	17.651	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.005	-0.039	20.086	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.076	0.011	16.606	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.002	0.013	16.925	-0.069	-0.069	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.010	0.003	18.667	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.016	0.024	14.370	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.979	0.993	12.810	0.838	0.838	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.002	-0.001	14.664	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.031	0.011	16.115	0.011	0.011	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.010	-0.002	8.295	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.002	0.003	12.161	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.006	-0.003	14.149	0.034	0.034	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.013	0.000	11.974	0.048	0.048	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.788	-0.884	8.084	-1.660	-1.660	0.000	0.000	0.000	0.000
233	A	233	HIS	0	0.007	0.023	11.981	0.069	0.069	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.007	-0.014	15.599	0.066	0.066	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.070	-0.021	9.231	0.057	0.057	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.946	-0.993	11.302	-0.725	-0.725	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.046	0.005	14.311	0.057	0.057	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.929	0.968	13.945	0.285	0.285	0.000	0.000	0.000	0.000

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