FMO DATABASE

FMODB ID: LZ8G9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2990204.196437
FMO2-HF: Nuclear repulsion	2900653.592958
FMO2-HF: Total energy	-89550.603479
FMO2-MP2: Total energy	-89817.722623

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.
-19.044	-9.597	18.187	-9.366	-18.269	-0.046

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 : 0.000 / q_NPA : 0.031

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	-0.008	-0.011	2.735	-1.936	1.818	0.817	-1.949	-2.622	-0.006
4	A	4	ARG	1	0.839	0.926	4.584	-0.116	-0.067	-0.001	-0.014	-0.034	0.000
5	A	5	THR	0	0.007	-0.011	8.315	0.007	0.007	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.857	-0.916	11.325	0.216	0.216	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.798	0.855	14.264	0.094	0.094	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.029	0.023	14.347	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.034	0.016	18.523	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.004	-0.007	17.392	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.049	0.016	22.065	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.012	0.010	25.422	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.018	0.008	24.006	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.007	0.006	22.179	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.026	-0.021	17.129	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.023	0.002	15.054	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.026	0.007	12.655	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.843	0.887	7.473	1.445	1.445	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.011	0.014	7.504	-0.079	-0.079	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.002	-0.003	2.705	-0.954	-2.733	5.709	-1.481	-2.449	0.009
21	A	21	GLU	-1	-0.798	-0.892	2.958	-1.229	1.379	1.901	-1.583	-2.926	-0.015
22	A	22	ALA	0	-0.014	-0.011	2.316	-3.717	-4.594	5.460	-1.571	-3.013	0.006
23	A	23	PRO	0	-0.043	-0.021	2.692	-4.481	-3.484	0.670	-0.341	-1.326	-0.012
24	A	24	LYS	1	0.783	0.874	5.188	0.771	0.771	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.012	-0.010	6.743	0.070	0.070	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.010	0.009	8.655	0.057	0.057	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.028	-0.018	11.316	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.006	0.017	12.808	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.010	-0.010	15.117	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.009	17.134	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.012	0.002	20.838	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.043	0.022	22.255	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.020	-0.014	25.605	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.042	-0.031	28.424	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.038	0.006	24.680	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.005	-0.042	21.977	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.768	0.845	18.754	0.145	0.145	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.773	-0.865	17.438	-0.249	-0.249	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.022	0.004	17.346	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.006	-0.015	17.249	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.002	0.000	12.507	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.022	-0.004	13.203	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.067	-0.023	15.201	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.028	-0.006	12.216	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.003	0.005	10.512	-0.141	-0.141	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.005	-0.013	7.150	0.126	0.126	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.011	-0.034	6.533	-0.312	-0.312	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.036	0.021	5.196	-0.340	-0.222	-0.001	-0.013	-0.103	0.000
49	A	49	GLU	-1	-0.813	-0.895	2.388	-5.470	-3.481	1.372	-1.295	-2.067	-0.007
50	A	50	ARG	1	0.816	0.905	2.683	-2.098	-0.277	1.528	-1.048	-2.301	-0.019
51	A	51	GLY	0	0.048	0.028	2.537	-1.661	-0.491	0.650	-0.663	-1.157	-0.002
52	A	52	PHE	0	-0.043	-0.023	3.073	1.727	1.324	0.082	0.592	-0.271	0.000
53	A	53	LEU	0	0.014	-0.001	6.735	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.015	-0.007	8.462	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.012	0.001	10.903	0.078	0.078	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.040	0.028	14.515	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.007	-0.014	17.442	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.742	-0.846	20.998	-0.172	-0.172	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.032	0.018	24.090	0.016	0.016	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.013	-0.010	26.896	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.772	0.873	30.421	0.073	0.073	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.000	-0.006	26.990	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.054	0.014	25.324	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.823	-0.866	23.322	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.689	0.802	26.543	0.096	0.096	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.891	-0.944	29.640	-0.073	-0.073	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.005	0.005	33.440	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.007	0.013	34.434	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.052	0.024	31.150	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.017	0.007	33.166	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.021	0.013	35.441	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.003	-0.017	37.939	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.952	0.969	39.546	0.083	0.083	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.014	0.013	41.536	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.052	0.016	43.342	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.822	0.891	42.936	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.008	0.013	35.600	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.035	-0.007	38.191	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.735	-0.851	38.172	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.793	-0.872	37.486	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.018	-0.015	32.990	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.027	0.007	32.870	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.893	0.925	34.731	0.054	0.054	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.026	-0.013	30.407	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.002	-0.005	30.012	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.018	-0.012	30.222	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.003	0.007	31.706	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.021	0.004	23.032	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.864	0.925	26.368	0.052	0.052	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.856	-0.904	26.987	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.770	-0.859	26.215	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.003	-0.004	22.782	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.827	0.898	22.495	0.039	0.039	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.830	0.887	23.676	0.042	0.042	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.036	-0.021	19.215	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.004	0.000	18.857	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.815	-0.914	19.216	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.859	-0.906	20.869	0.075	0.075	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.017	-0.007	15.684	0.026	0.026	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.894	-0.966	16.538	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.838	0.915	17.823	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.773	0.885	17.536	-0.079	-0.079	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.014	-0.020	12.768	0.037	0.037	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.025	0.028	13.628	0.045	0.045	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.050	-0.011	9.165	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.002	-0.014	11.483	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.004	0.033	12.674	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.019	-0.013	12.293	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.015	-0.002	15.515	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.019	0.007	16.020	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.025	0.024	17.899	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.016	0.010	21.320	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.039	-0.031	23.004	0.017	0.017	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.042	-0.023	26.849	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.089	0.043	23.910	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.036	-0.008	23.967	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.019	-0.010	24.896	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.008	0.003	25.246	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.030	0.016	22.666	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.028	0.006	24.437	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.031	-0.021	27.511	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.013	-0.003	23.076	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.012	0.010	23.375	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.009	0.010	27.212	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.848	-0.893	29.503	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.012	0.015	28.924	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.003	0.005	20.405	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.825	0.892	23.767	0.042	0.042	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.032	0.040	18.495	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.895	0.924	15.649	0.109	0.109	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.002	-0.003	18.082	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.019	-0.011	17.990	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.025	0.009	15.036	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.004	-0.011	19.407	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.032	0.001	16.685	0.011	0.011	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.024	-0.019	22.820	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.055	0.017	26.229	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.079	-0.047	27.955	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.111	0.040	29.776	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.024	31.117	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.030	0.041	33.874	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	MET	0	-0.007	0.001	35.073	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.927	0.958	36.865	0.089	0.089	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.061	0.034	40.352	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.007	0.000	40.947	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.048	0.018	43.908	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.001	-0.002	47.646	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.087	-0.039	42.567	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.005	0.004	45.818	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.052	-0.038	42.468	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.840	-0.900	45.044	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.789	-0.870	40.187	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.047	0.009	42.788	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.001	0.015	39.364	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.017	-0.015	37.838	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.001	-0.003	39.600	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.009	0.008	40.023	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.035	-0.019	34.361	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.058	-0.057	37.964	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.063	-0.012	40.562	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.004	0.000	39.356	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.013	0.001	36.007	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.000	0.023	31.055	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.021	0.001	32.329	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.111	-0.076	33.231	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.888	0.953	34.237	0.056	0.056	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.056	0.010	31.924	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.842	-0.933	31.864	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.034	-0.005	32.325	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.010	-0.029	27.511	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.023	-0.008	27.431	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.020	0.014	27.530	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.013	-0.002	21.769	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.002	0.014	19.981	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.013	-0.001	21.251	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.003	0.020	19.125	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.045	0.020	21.931	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.039	-0.015	19.302	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.007	-0.015	23.472	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.053	0.040	26.500	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.039	-0.058	28.346	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.916	0.963	31.495	0.123	0.123	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.763	-0.870	29.975	-0.144	-0.144	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.019	0.000	32.221	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.058	-0.015	31.459	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.070	-0.039	30.489	0.007	0.007	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.006	0.005	32.220	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.087	0.052	30.600	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.058	0.025	33.223	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.848	0.917	33.624	0.089	0.089	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.047	0.059	28.278	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.848	-0.923	31.255	-0.100	-0.100	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.912	0.964	33.225	0.073	0.073	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.055	-0.033	29.673	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.035	0.010	27.786	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.824	-0.870	31.555	-0.060	-0.060	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.061	-0.032	34.863	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.039	0.026	29.082	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.833	0.884	32.611	0.063	0.063	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.058	-0.034	33.599	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.011	0.021	32.819	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.088	-0.051	25.787	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.004	0.003	31.109	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.846	-0.894	29.163	-0.041	-0.041	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.017	0.013	27.900	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.836	0.887	23.742	0.065	0.065	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.023	0.009	23.663	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.023	-0.012	23.509	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.876	0.909	25.463	0.102	0.102	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.018	0.009	22.837	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.000	-0.012	24.951	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.775	-0.861	23.322	-0.241	-0.241	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.846	-0.908	26.833	-0.117	-0.117	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.002	-0.002	29.921	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.005	0.012	26.525	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.045	0.007	28.203	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.084	-0.044	27.723	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.019	-0.028	24.556	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.005	0.008	17.843	0.009	0.009	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.001	-0.032	20.496	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.072	0.009	16.487	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.018	0.013	16.668	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	223	MET	0	-0.009	0.006	18.580	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.037	0.030	14.431	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.954	0.988	13.177	0.408	0.408	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.001	-0.005	14.703	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.030	0.004	16.170	0.014	0.014	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.021	-0.002	8.349	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.024	0.008	12.193	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.011	0.003	13.964	0.039	0.039	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.010	-0.001	12.193	0.037	0.037	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.762	-0.867	8.291	-0.900	-0.900	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.026	0.008	11.897	0.069	0.069	0.000	0.000	0.000	0.000
234	A	234	TRP	0	0.008	-0.011	15.515	0.050	0.050	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.037	0.024	9.028	0.043	0.043	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.794	-0.915	10.316	-0.404	-0.404	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.031	0.006	13.846	0.050	0.050	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.861	0.932	13.088	0.064	0.064	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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