FMO DATABASE

FMODB ID: 14QGZ

Calculation Name: 3BZG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZG

Chain ID: A

ChEMBL ID:

UniProt ID: Q746K1

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3921418.754024
FMO2-HF: Nuclear repulsion	3813964.665069
FMO2-HF: Total energy	-107454.088955
FMO2-MP2: Total energy	-107774.369553

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.
-10.449	-4.542	2.625	-2.152	-6.379	-0.003

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 : 0.014 / q_NPA : 0.008

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	0.830	0.908	3.885	-0.305	1.453	-0.018	-0.967	-0.772	0.000
4	A	4	LEU	0	0.046	0.028	6.998	-0.488	-0.488	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.053	0.018	10.462	0.095	0.095	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.044	-0.012	14.088	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.035	-0.014	17.404	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.072	-0.024	20.568	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.937	-0.980	23.506	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.009	-0.007	21.418	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.028	-0.026	23.715	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.083	-0.041	23.096	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.014	-0.008	24.170	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.011	0.018	27.322	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.056	-0.007	26.436	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.015	-0.022	27.203	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.007	-0.004	25.366	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.041	-0.002	28.172	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.804	0.916	30.241	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.069	0.026	33.888	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.063	-0.028	36.595	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.963	0.969	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.021	-0.003	42.848	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.037	0.019	46.174	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.003	-0.010	48.816	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.005	0.009	42.591	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.037	0.016	46.464	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.741	-0.850	43.929	0.037	0.037	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.917	-0.964	43.454	0.043	0.043	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.904	0.958	43.012	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.010	-0.010	39.272	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.876	0.910	38.995	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.871	-0.930	38.520	0.057	0.057	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.848	0.931	36.950	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.023	0.007	34.455	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.057	0.048	33.578	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.928	-0.972	33.728	0.054	0.054	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.087	-0.044	30.407	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.023	0.020	29.221	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.956	0.978	28.974	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.794	-0.880	28.152	0.092	0.092	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.047	0.025	22.876	0.010	0.010	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.736	-0.828	24.122	0.177	0.177	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.808	0.884	24.506	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.006	-0.003	20.925	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.010	0.012	19.590	0.033	0.033	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.873	0.923	19.533	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.016	0.020	19.129	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.033	0.015	16.150	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.005	0.014	15.950	0.070	0.070	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.882	-0.933	16.506	0.384	0.384	0.000	0.000	0.000	0.000
52	A	52	HIS	1	0.727	0.859	16.937	-0.300	-0.300	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.011	0.024	12.710	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.050	-0.022	11.772	0.067	0.067	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.051	0.031	10.093	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.039	-0.010	10.036	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.011	0.000	13.963	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.799	0.911	17.658	0.058	0.058	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.063	0.027	20.218	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.006	-0.016	23.541	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.002	-0.034	26.661	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.064	-0.022	29.083	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.022	0.023	27.458	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.047	0.039	30.521	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.023	-0.018	33.692	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.051	-0.037	35.895	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.079	0.046	34.329	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.048	-0.037	34.822	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.022	-0.007	36.774	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.050	0.010	40.338	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.039	-0.027	43.473	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.072	-0.022	38.334	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.019	-0.003	42.136	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.022	0.024	39.002	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.842	-0.930	39.526	0.046	0.046	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.015	-0.010	31.562	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.860	-0.918	34.271	0.056	0.056	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.067	0.035	35.634	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.094	-0.045	38.074	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.017	-0.042	32.972	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.912	-0.938	32.581	0.087	0.087	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.934	-0.959	31.810	0.102	0.102	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.919	-0.977	31.138	0.104	0.104	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.010	-0.025	28.161	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.078	0.053	27.153	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.819	0.885	26.857	-0.131	-0.131	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.036	-0.024	25.422	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.041	0.013	22.973	0.021	0.021	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.063	-0.035	21.977	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.039	-0.017	21.951	0.026	0.026	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.002	0.013	18.929	0.035	0.035	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.932	0.977	17.529	-0.174	-0.174	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.027	-0.005	17.230	0.047	0.047	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.073	-0.051	17.085	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.003	0.012	13.447	0.064	0.064	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.059	-0.045	12.774	0.105	0.105	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.749	0.866	11.098	-0.257	-0.257	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.022	0.001	14.859	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.046	-0.034	17.868	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.005	0.021	19.658	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.066	-0.034	20.668	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.027	0.017	23.823	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.002	-0.003	27.093	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.001	-0.018	28.939	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.012	-0.013	29.806	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.013	0.034	30.225	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.030	-0.019	30.876	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.125	0.055	30.521	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.058	0.043	32.887	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.027	0.003	34.286	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.064	-0.040	36.922	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.878	-0.930	40.092	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.068	0.007	40.784	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.859	-0.923	41.988	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.096	-0.034	36.896	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.012	0.014	36.789	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.931	-0.955	37.362	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.948	0.968	37.983	0.028	0.028	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.048	-0.039	33.576	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.031	0.015	33.578	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.001	0.019	34.272	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.796	-0.882	31.317	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.025	-0.017	28.319	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.865	0.918	29.902	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.035	-0.011	30.873	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.004	-0.021	26.893	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.021	-0.005	26.576	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.811	0.901	27.512	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.023	-0.001	27.073	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.034	-0.023	21.786	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.029	-0.023	24.542	0.019	0.019	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.006	0.008	26.784	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.085	-0.021	23.588	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.001	-0.003	23.767	0.020	0.020	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.033	-0.020	20.196	0.028	0.028	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.886	-0.954	18.953	0.143	0.143	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.999	-0.981	14.323	0.307	0.307	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.022	0.009	16.186	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.070	-0.043	16.371	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.003	-0.003	19.414	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.025	-0.018	18.725	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.043	0.018	21.766	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.038	-0.017	22.138	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.046	0.008	24.526	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.001	0.025	27.246	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.014	-0.010	29.838	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.022	0.019	32.739	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.032	-0.048	34.085	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.031	0.029	37.248	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.809	-0.928	36.530	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.936	0.981	28.525	0.159	0.159	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.019	0.005	33.004	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.806	0.871	34.455	0.069	0.069	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.021	0.035	33.665	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.009	0.011	27.817	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.937	0.959	31.766	0.067	0.067	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.950	0.985	34.371	0.066	0.066	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.024	0.005	26.878	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.012	-0.009	29.174	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.975	-0.995	31.612	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.057	-0.044	34.736	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.000	-0.002	28.655	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.931	0.970	31.213	0.044	0.044	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.007	0.004	32.655	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.835	-0.896	31.462	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.909	-0.957	30.543	0.035	0.035	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.812	-0.891	28.841	0.062	0.062	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.005	-0.012	27.451	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.017	-0.018	26.082	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.919	0.990	23.794	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.022	-0.036	21.435	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.054	-0.005	21.377	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.026	0.014	18.591	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.016	-0.015	20.312	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.785	-0.882	18.327	-0.218	-0.218	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.019	0.006	17.583	0.013	0.013	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.758	-0.892	20.527	-0.175	-0.175	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.896	-0.976	22.898	-0.209	-0.209	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.869	0.934	24.012	0.136	0.136	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.081	-0.036	26.850	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	TRP	0	-0.046	-0.025	24.652	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.084	0.055	21.454	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.052	0.001	15.905	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.797	-0.888	19.212	-0.277	-0.277	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.899	-0.958	21.232	-0.165	-0.165	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.007	-0.001	20.257	0.024	0.024	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.004	-0.001	16.960	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.952	0.992	20.940	0.161	0.161	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.031	-0.020	24.598	0.017	0.017	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.003	-0.006	21.090	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.927	-0.958	23.072	-0.104	-0.104	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.063	-0.030	24.162	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.070	-0.039	25.924	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.004	0.023	24.346	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.039	-0.013	22.040	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.033	-0.002	16.760	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.016	-0.010	16.106	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.017	-0.001	14.660	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.000	-0.007	12.402	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.820	-0.899	13.649	-0.372	-0.372	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.065	-0.010	11.484	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.060	-0.005	14.512	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	HIS	1	0.867	0.917	17.936	0.265	0.265	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.004	0.010	15.899	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.026	-0.018	17.555	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.096	-0.041	18.910	0.032	0.032	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.058	-0.023	21.417	0.023	0.023	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.016	0.023	19.466	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.011	-0.008	20.271	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.804	0.883	22.256	0.247	0.247	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.010	0.007	16.795	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.034	0.017	14.715	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.035	0.014	10.632	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.924	-0.967	8.819	-1.250	-1.250	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.835	-0.921	10.705	-0.651	-0.651	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.039	-0.019	13.499	0.068	0.068	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.014	-0.019	7.277	0.089	0.089	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.926	0.967	9.396	0.733	0.733	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.041	-0.018	10.869	0.128	0.128	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.015	0.022	12.685	0.076	0.076	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.020	-0.020	5.720	0.065	0.065	0.000	0.000	0.000	0.000
222	A	222	PRO	0	-0.001	-0.001	11.373	0.120	0.120	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.047	-0.010	13.895	0.056	0.056	0.000	0.000	0.000	0.000
224	A	224	TRP	0	-0.022	-0.015	12.966	0.069	0.069	0.000	0.000	0.000	0.000
225	A	225	ARG	1	1.009	1.013	14.656	-0.122	-0.122	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.011	-0.012	12.932	0.048	0.048	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.858	0.914	3.939	-0.684	-0.528	-0.001	-0.026	-0.129	0.000
228	A	228	PRO	0	0.083	0.047	8.065	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.896	0.965	9.523	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.019	0.013	8.898	-0.060	-0.060	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.052	-0.025	11.590	0.108	0.108	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.028	0.027	10.300	-0.071	-0.071	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.039	0.024	13.554	0.087	0.087	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.011	-0.029	16.810	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.027	0.017	18.883	0.029	0.029	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.877	-0.949	22.337	-0.133	-0.133	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.010	-0.008	24.614	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.924	0.964	27.117	0.123	0.123	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.883	0.953	28.557	0.111	0.111	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.977	0.996	29.171	0.102	0.102	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.057	0.022	26.679	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.082	0.035	23.629	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.107	-0.042	24.132	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.069	0.036	20.928	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.008	-0.017	21.269	0.028	0.028	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.060	-0.026	21.945	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.968	0.972	18.495	0.109	0.109	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.040	0.034	13.630	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.034	-0.022	16.801	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	ARG	1	1.005	0.997	14.518	0.285	0.285	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.881	-0.959	13.704	-0.499	-0.499	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.770	-0.845	13.893	-0.610	-0.610	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.002	-0.009	7.519	-0.217	-0.217	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.910	-0.963	9.349	-1.408	-1.408	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.859	0.913	9.396	0.385	0.385	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.008	0.000	7.085	-0.077	-0.077	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.036	-0.025	4.316	-0.722	-0.564	-0.001	-0.011	-0.146	0.000
258	A	258	SER	0	-0.023	-0.019	4.647	-1.154	-1.052	-0.001	-0.004	-0.097	0.000
259	A	259	ALA	0	-0.040	-0.004	6.861	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.038	-0.016	2.691	-0.647	0.302	0.623	-0.323	-1.248	-0.003
261	A	261	PRO	0	0.029	0.029	3.791	-1.506	-1.104	0.010	-0.127	-0.287	-0.001
262	A	262	GLY	0	-0.012	-0.012	2.988	-0.617	-0.046	0.158	-0.185	-0.543	0.000
263	A	263	PRO	0	-0.018	-0.036	2.468	-2.315	-0.276	1.800	-1.142	-2.697	0.001
264	A	264	ALA	0	0.024	0.022	3.301	-0.848	-1.076	0.055	0.633	-0.460	0.000
265	A	265	ASP	-1	-0.769	-0.846	5.807	0.500	0.500	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.014	-0.005	6.860	-0.151	-0.151	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.068	-0.010	9.665	0.163	0.163	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.016	0.001	12.365	-0.091	-0.091	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.847	-0.918	14.544	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.036	0.013	18.003	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.831	0.906	20.060	0.136	0.136	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.007	0.003	22.108	0.016	0.016	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.917	0.966	20.455	0.041	0.041	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.697	-0.812	17.779	0.063	0.063	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.064	-0.041	17.783	0.011	0.011	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.075	-0.041	18.605	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.004	0.010	13.213	-0.064	-0.064	0.000	0.000	0.000	0.000

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