FMO DATABASE

FMODB ID: 821ZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3936941.545896
FMO2-HF: Nuclear repulsion	3829485.139167
FMO2-HF: Total energy	-107456.40673
FMO2-MP2: Total energy	-107776.539129

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.
-12.327	-11.077	9.9	-0.982	-10.167	-0.01

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 : 0.022 / q_NPA : 0.016

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	0.821	0.900	3.883	-1.647	-0.028	-0.011	-0.827	-0.780	0.000
4	A	4	LEU	0	0.054	0.028	6.921	-0.267	-0.267	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.054	0.016	10.421	0.178	0.178	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.005	0.005	14.058	-0.097	-0.097	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.040	0.008	17.076	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.020	0.014	20.162	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.833	-0.897	23.205	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.008	0.001	20.752	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.043	-0.030	23.671	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.038	-0.033	22.850	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.028	0.004	23.473	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.005	0.019	26.736	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.043	-0.011	25.956	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.032	-0.056	26.592	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.001	-0.008	25.060	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.046	0.011	27.807	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.756	0.895	29.861	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.046	0.003	33.515	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.059	-0.022	36.074	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.957	0.958	35.628	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.023	0.005	42.256	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.051	0.018	45.674	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.006	-0.014	48.345	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.018	0.000	42.391	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.034	0.016	46.472	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.772	-0.877	44.094	0.046	0.046	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.871	-0.944	43.301	0.043	0.043	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.870	0.945	42.878	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.008	-0.002	39.156	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.886	0.946	38.695	-0.054	-0.054	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.784	-0.877	38.185	0.034	0.034	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.712	0.821	36.733	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.044	0.028	34.311	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.048	0.029	33.296	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.818	-0.898	33.294	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.037	-0.006	30.271	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.005	0.017	28.834	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.901	28.608	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.756	-0.864	27.806	0.034	0.034	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.048	0.032	22.609	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.764	-0.829	23.778	0.155	0.155	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.765	0.860	24.155	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.003	-0.003	20.607	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.019	-0.005	19.378	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.863	0.918	19.110	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.038	0.020	18.730	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.008	-0.004	15.840	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.037	0.026	15.376	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.941	-0.963	15.787	0.144	0.144	0.000	0.000	0.000	0.000
52	A	52	HIS	1	0.741	0.851	16.110	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.018	0.030	11.995	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.040	-0.005	10.798	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.035	0.004	9.988	0.084	0.084	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.064	-0.003	9.754	0.105	0.105	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.014	0.008	13.788	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.749	0.871	17.503	0.098	0.098	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.087	0.038	20.139	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.008	-0.020	23.664	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.025	-0.014	26.109	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.017	0.007	28.744	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.025	0.018	27.185	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.034	0.018	30.550	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	PRO	0	-0.033	-0.019	33.814	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.034	-0.030	35.510	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.069	0.039	34.405	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.042	-0.026	34.337	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.022	-0.009	36.383	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.037	0.003	39.868	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.036	-0.018	43.139	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.052	-0.008	38.141	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.024	-0.016	42.237	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.025	-0.018	38.767	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.799	-0.908	39.641	0.084	0.084	0.000	0.000	0.000	0.000
76	A	76	TRP	0	0.002	-0.015	32.135	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.840	-0.897	34.994	0.114	0.114	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.065	0.025	36.096	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.101	-0.044	38.709	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.008	-0.007	33.435	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.914	-0.946	32.855	0.139	0.139	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.926	-0.953	31.973	0.135	0.135	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.915	-0.970	30.970	0.112	0.112	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.008	-0.015	28.571	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.087	0.045	27.285	0.022	0.022	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.835	0.898	27.004	-0.120	-0.120	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.019	25.545	0.018	0.018	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.054	0.025	23.119	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.070	-0.033	22.230	0.044	0.044	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.025	-0.014	22.187	0.030	0.030	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.009	-0.002	19.399	0.027	0.027	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.865	0.928	17.792	-0.296	-0.296	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.023	-0.002	17.509	0.069	0.069	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.028	-0.017	16.972	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.009	0.013	13.492	0.023	0.023	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.102	-0.065	13.063	0.061	0.061	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.778	0.877	10.790	-0.867	-0.867	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.020	-0.005	15.069	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.018	-0.040	17.175	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.043	0.007	19.366	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.051	-0.035	20.146	0.022	0.022	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.029	0.028	23.295	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.011	0.018	26.589	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.011	-0.027	28.461	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.011	-0.005	29.332	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.009	0.017	29.362	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.001	0.005	29.856	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.089	0.045	29.746	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.065	0.034	32.094	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.048	-0.016	33.364	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.045	-0.022	36.192	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.807	-0.907	39.428	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.032	0.007	39.617	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.788	-0.878	40.681	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.053	-0.025	35.879	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.026	0.023	35.836	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.940	-0.965	36.245	0.028	0.028	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.849	0.898	37.373	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.059	-0.054	32.489	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.012	0.000	32.403	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.014	0.009	33.714	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.798	-0.886	30.441	0.038	0.038	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.026	-0.006	27.425	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.848	0.886	29.423	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.031	-0.015	31.170	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.007	-0.030	26.652	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.009	-0.006	26.391	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.803	0.873	27.377	-0.102	-0.102	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.023	0.002	26.955	0.011	0.011	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.027	-0.019	21.776	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.053	-0.052	24.973	0.036	0.036	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.017	0.001	27.241	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.043	-0.005	23.913	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.034	0.024	24.218	0.027	0.027	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.039	-0.025	20.535	0.048	0.048	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.826	-0.898	20.124	0.345	0.345	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.912	-0.961	14.194	0.792	0.792	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.013	0.004	15.961	0.028	0.028	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.050	-0.032	15.864	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.002	0.000	19.083	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.018	-0.008	18.030	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.043	0.013	20.937	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	HIS	0	-0.094	-0.043	21.084	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.024	0.000	23.580	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.017	0.030	26.527	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.032	-0.019	29.253	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.024	-0.001	31.616	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.022	-0.036	33.029	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.028	0.038	36.109	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.773	-0.880	36.614	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.806	0.884	27.690	0.124	0.124	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.028	0.013	32.526	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.886	0.923	33.718	0.036	0.036	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.034	0.003	33.056	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.039	0.019	27.284	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.851	0.912	30.901	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.881	0.929	33.331	0.030	0.030	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.028	0.012	25.850	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.002	-0.007	28.272	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.913	-0.955	30.685	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.039	-0.032	33.940	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.018	0.014	27.618	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.850	0.919	29.938	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.027	0.020	31.490	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.817	-0.865	30.913	0.075	0.075	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.926	-0.964	29.950	0.153	0.153	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.755	-0.830	28.386	0.162	0.162	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.005	-0.015	27.134	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.021	-0.021	25.528	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.803	0.913	23.700	-0.247	-0.247	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.013	-0.028	21.252	0.042	0.042	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.033	0.004	20.968	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.017	0.012	17.758	0.023	0.023	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.014	-0.007	19.529	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.727	-0.870	17.014	-0.192	-0.192	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.003	0.013	16.862	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.739	-0.865	20.030	-0.161	-0.161	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.847	-0.940	22.390	-0.219	-0.219	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.869	0.927	23.571	0.129	0.129	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.089	-0.031	26.148	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	TRP	0	-0.039	-0.037	23.935	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.068	0.044	21.297	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.062	0.005	15.459	0.027	0.027	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.762	-0.858	18.838	-0.196	-0.196	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.908	-0.946	20.987	-0.098	-0.098	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.032	0.012	19.515	0.026	0.026	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.026	0.018	16.311	0.028	0.028	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.933	0.985	20.300	0.101	0.101	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.043	-0.024	23.810	0.016	0.016	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.014	0.000	20.527	0.014	0.014	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.917	-0.959	22.344	0.026	0.026	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.046	-0.017	23.485	0.016	0.016	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.035	-0.025	25.217	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.010	0.024	24.081	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.044	-0.017	21.479	0.027	0.027	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.039	0.003	15.967	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.013	-0.005	15.468	-0.040	-0.040	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.019	0.002	13.737	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.000	-0.003	11.675	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.818	-0.900	12.814	-0.422	-0.422	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.060	0.005	11.267	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.061	-0.010	14.114	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	HIS	1	0.800	0.871	17.781	0.263	0.263	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.029	-0.001	15.315	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.022	-0.018	17.064	0.019	0.019	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.079	-0.038	18.489	0.032	0.032	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.065	-0.027	20.756	0.031	0.031	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.032	0.020	18.998	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.023	-0.006	19.653	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.817	0.881	21.796	0.191	0.191	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.003	0.012	16.398	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.036	0.007	14.508	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.013	0.004	10.457	0.014	0.014	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.881	-0.940	8.710	-1.089	-1.089	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.813	-0.874	10.409	-0.442	-0.442	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.015	-0.014	13.147	0.082	0.082	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.013	-0.010	7.008	0.106	0.106	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.808	0.870	9.137	0.708	0.708	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.013	-0.001	10.515	0.150	0.150	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.024	0.020	12.007	0.085	0.085	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.019	-0.010	5.012	0.140	0.140	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.007	-0.005	10.808	0.189	0.189	0.000	0.000	0.000	0.000
223	A	223	THR	0	-0.048	-0.021	13.409	0.051	0.051	0.000	0.000	0.000	0.000
224	A	224	TRP	0	0.005	0.003	12.545	0.071	0.071	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.947	0.978	14.083	-0.429	-0.429	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.018	-0.028	12.236	0.019	0.019	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.829	0.902	3.502	-4.873	-4.352	0.004	-0.204	-0.322	0.001
228	A	228	PRO	0	0.073	0.049	7.742	-0.238	-0.238	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.853	0.950	9.279	-0.183	-0.183	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.002	0.001	7.732	-0.096	-0.096	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.020	-0.002	10.799	0.102	0.102	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.032	0.020	9.983	-0.083	-0.083	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.026	0.008	13.194	0.074	0.074	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.012	-0.027	16.264	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.017	-0.007	18.595	0.036	0.036	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.817	-0.924	22.114	-0.212	-0.212	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.004	-0.011	24.509	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.908	0.964	26.980	0.199	0.199	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.869	0.944	28.465	0.178	0.178	0.000	0.000	0.000	0.000
240	A	240	ARG	1	1.005	1.007	28.351	0.133	0.133	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.072	0.024	25.914	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.065	0.045	23.136	0.020	0.020	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.118	-0.042	23.621	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.106	0.060	19.955	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.016	0.016	20.892	0.035	0.035	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.026	-0.015	22.328	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.859	0.920	18.410	0.317	0.317	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.016	0.026	13.596	0.018	0.018	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.042	-0.028	16.633	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.945	0.952	13.906	0.547	0.547	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.826	-0.908	13.666	-0.722	-0.722	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.768	-0.838	14.010	-0.683	-0.683	0.000	0.000	0.000	0.000
253	A	253	TRP	0	0.025	0.017	6.426	-0.215	-0.215	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.852	-0.943	9.295	-1.676	-1.676	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.818	0.908	9.515	0.535	0.535	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.000	0.005	6.566	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.030	-0.023	4.444	-0.714	-0.564	-0.001	-0.008	-0.141	0.000
258	A	258	SER	0	-0.045	-0.036	4.691	-0.948	-0.860	-0.001	-0.002	-0.084	0.000
259	A	259	ALA	0	-0.037	-0.008	7.106	0.171	0.171	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.016	-0.006	2.351	-0.231	0.236	1.555	-0.491	-1.531	-0.003
261	A	261	PRO	0	-0.005	0.011	3.305	-2.382	-1.567	0.058	-0.396	-0.477	-0.003
262	A	262	GLY	0	0.002	-0.007	2.842	-0.415	0.340	0.284	-0.292	-0.747	-0.001
263	A	263	PRO	0	-0.018	-0.033	2.334	-2.172	-1.381	7.968	-3.295	-5.464	-0.002
264	A	264	ALA	0	0.005	0.020	3.132	1.482	-2.474	0.044	4.533	-0.621	-0.002
265	A	265	ASP	-1	-0.777	-0.846	5.450	1.090	1.090	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.005	-0.002	6.588	-0.161	-0.161	0.000	0.000	0.000	0.000
267	A	267	MET	0	-0.048	0.003	9.300	0.078	0.078	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.012	-0.008	12.128	-0.109	-0.109	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.825	-0.888	14.308	-0.085	-0.085	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.021	0.003	17.769	-0.029	-0.029	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.753	0.848	20.126	0.226	0.226	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.007	0.008	21.913	0.024	0.024	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.802	0.886	19.984	0.101	0.101	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.703	-0.811	17.769	-0.136	-0.136	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.054	-0.036	17.743	-0.049	-0.049	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.017	-0.010	18.597	-0.024	-0.024	0.000	0.000	0.000	0.000
277	A	277	LEU	0	0.009	0.011	12.715	-0.044	-0.044	0.000	0.000	0.000	0.000

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