FMO DATABASE

FMODB ID: LJGQ9

Calculation Name: 2AZO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AZO

Chain ID: A

ChEMBL ID:

UniProt ID: P06722

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2643590.314908
FMO2-HF: Nuclear repulsion	2556401.810247
FMO2-HF: Total energy	-87188.504661
FMO2-MP2: Total energy	-87448.189677

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-11.845	-9.968	9.02	-5.129	-5.768	0.016

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.022

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	5	ARG	1	0.969	0.971	3.279	0.211	2.754	0.030	-1.400	-1.172	0.000
4	A	6	PRO	0	0.009	0.023	6.003	0.571	0.571	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.014	0.021	9.659	-0.174	-0.174	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.018	-0.024	11.495	0.079	0.079	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.027	-0.011	14.392	0.069	0.069	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.005	0.018	16.787	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.020	-0.011	16.269	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.893	-0.945	17.941	-0.299	-0.299	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.060	-0.065	19.254	0.029	0.029	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.717	-0.840	18.604	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.840	-0.907	17.191	-0.057	-0.057	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.028	-0.009	14.544	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.014	0.011	13.595	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.022	-0.010	14.103	0.020	0.020	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.008	0.005	10.967	0.098	0.098	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.027	-0.024	8.725	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.011	0.001	9.387	0.105	0.105	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.032	-0.035	10.117	0.163	0.163	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.066	-0.011	4.110	-0.621	-0.540	-0.001	-0.028	-0.052	0.000
22	A	24	LEU	0	-0.016	-0.016	5.921	0.872	0.872	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.024	-0.031	8.308	0.102	0.102	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.069	-0.033	8.440	0.642	0.642	0.000	0.000	0.000	0.000
25	A	27	TYR	0	-0.010	-0.002	1.817	-10.825	-12.308	8.296	-3.365	-3.449	0.015
26	A	28	THR	0	-0.047	-0.068	8.294	-0.749	-0.749	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.023	-0.026	9.592	-0.133	-0.133	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.023	-0.002	11.104	-0.192	-0.192	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.868	-0.898	5.594	1.857	1.857	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.024	0.007	6.300	-0.740	-0.740	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.004	0.006	8.044	-0.376	-0.376	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.009	0.014	7.374	-0.169	-0.169	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.064	-0.032	2.650	-1.456	-0.720	0.695	-0.336	-1.095	0.001
34	A	36	VAL	0	-0.026	-0.018	6.646	-0.208	-0.208	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.020	0.013	10.081	0.188	0.188	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.036	-0.012	12.013	0.206	0.206	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.017	0.003	12.905	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.020	-0.017	13.781	0.033	0.033	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.046	-0.006	15.886	0.020	0.020	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.759	-0.871	18.884	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.050	-0.046	20.995	0.047	0.047	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.078	0.045	20.356	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.913	0.941	22.927	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.791	0.890	22.811	0.101	0.101	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.846	-0.921	21.780	-0.223	-0.223	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.933	0.953	22.861	0.029	0.029	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.001	-0.004	23.470	0.028	0.028	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.057	0.034	13.581	0.025	0.025	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.007	-0.015	16.579	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.001	0.002	17.348	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.084	0.047	18.196	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.017	0.005	11.350	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.003	-0.019	13.691	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.916	-0.956	15.383	-0.301	-0.301	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.034	-0.003	12.890	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	58	TRP	0	-0.049	-0.029	5.540	-0.112	-0.112	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.070	-0.027	12.344	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.047	-0.012	14.194	0.049	0.049	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.012	-0.018	15.536	0.062	0.062	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.015	0.032	17.526	0.062	0.062	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.035	0.001	18.748	0.051	0.051	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.008	0.009	21.687	0.037	0.037	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.033	-0.024	23.737	0.023	0.023	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.906	0.947	26.850	0.302	0.302	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.004	0.022	24.624	0.024	0.024	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.904	-0.961	27.358	-0.189	-0.189	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.049	-0.025	24.429	0.017	0.017	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.793	-0.888	21.501	-0.320	-0.320	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.049	-0.052	18.360	0.039	0.039	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.014	-0.002	22.926	0.031	0.031	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.026	-0.014	24.806	0.019	0.019	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.012	-0.003	19.967	0.021	0.021	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.016	0.012	24.421	0.022	0.022	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.040	-0.034	21.303	0.027	0.027	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.832	-0.912	23.728	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.026	0.018	18.607	0.035	0.035	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.821	0.903	21.739	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.020	0.021	19.088	0.017	0.017	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.033	-0.017	20.647	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.004	0.018	21.231	0.054	0.054	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.011	-0.011	19.834	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.714	-0.851	21.795	0.444	0.444	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.014	-0.006	19.744	0.021	0.021	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.052	-0.037	20.242	0.061	0.061	0.000	0.000	0.000	0.000
85	A	87	GLY	0	-0.003	0.006	20.536	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.869	0.913	21.221	-0.438	-0.438	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.023	0.016	24.835	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.027	-0.002	23.985	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.979	-1.004	27.450	0.121	0.121	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.090	-0.026	29.602	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.049	0.019	27.391	0.004	0.004	0.000	0.000	0.000	0.000
92	A	94	PHE	0	-0.005	0.000	29.584	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.018	0.019	29.741	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.034	-0.028	31.563	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.019	-0.016	34.157	0.008	0.008	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.023	0.024	37.285	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.035	-0.006	40.538	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.029	-0.015	43.352	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.007	0.012	46.787	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.008	-0.001	47.129	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.025	-0.007	45.517	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.070	0.033	46.933	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.036	-0.023	48.566	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.032	0.005	42.779	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	THR	0	-0.013	-0.028	44.050	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.072	0.034	36.205	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.800	-0.883	39.564	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.021	-0.011	39.118	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.009	0.028	38.505	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	112	HIS	0	0.019	-0.028	35.357	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.006	-0.003	34.087	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.999	1.014	33.403	0.002	0.002	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.041	0.025	31.009	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.871	0.931	29.952	0.036	0.036	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.024	-0.018	28.781	0.008	0.008	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.860	0.958	29.225	0.049	0.049	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.811	0.863	23.069	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.039	-0.004	23.667	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.047	0.035	16.561	0.026	0.026	0.000	0.000	0.000	0.000
120	A	122	TRP	0	-0.027	-0.015	20.630	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.054	0.011	15.162	0.047	0.047	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.012	-0.013	16.965	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.029	0.012	16.000	0.065	0.065	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.773	-0.824	16.465	0.734	0.734	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.011	-0.017	19.181	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.803	-0.884	22.067	0.199	0.199	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.901	0.951	22.796	-0.145	-0.145	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.109	-0.100	23.859	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.045	0.038	18.419	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.044	0.031	18.114	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.016	-0.004	17.130	0.059	0.059	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.042	0.007	13.588	0.040	0.040	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.003	-0.006	12.807	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.772	0.932	14.649	-0.163	-0.163	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.858	0.896	11.994	-1.157	-1.157	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.012	0.009	11.518	-0.240	-0.240	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.009	0.005	12.851	0.240	0.240	0.000	0.000	0.000	0.000
138	A	140	SER	0	0.025	0.016	13.352	0.117	0.117	0.000	0.000	0.000	0.000
139	A	141	PRO	0	-0.036	-0.008	13.003	-0.084	-0.084	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.001	-0.005	15.891	0.026	0.026	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.012	0.012	18.784	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	144	TRP	0	-0.036	-0.037	20.892	0.018	0.018	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.039	0.006	24.551	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.067	0.001	28.093	0.014	0.014	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.008	-0.004	31.301	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.866	-0.952	33.121	0.052	0.052	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.947	-0.980	36.334	0.099	0.099	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.919	-0.973	31.490	0.139	0.139	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.901	-0.974	35.137	0.039	0.039	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.895	0.954	36.524	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	153	GLN	0	0.009	0.005	38.215	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.035	-0.020	33.347	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.777	0.872	38.008	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.840	-0.918	40.817	0.058	0.058	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.721	-0.841	39.138	0.074	0.074	0.000	0.000	0.000	0.000
156	A	158	TRP	0	-0.046	-0.037	39.088	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.828	-0.918	41.577	0.019	0.019	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.851	-0.911	45.070	0.050	0.050	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.038	-0.041	41.300	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.042	-0.026	43.355	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.869	-0.916	45.918	0.016	0.016	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.090	-0.051	48.124	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.072	-0.036	44.201	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.007	0.002	48.611	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.056	-0.017	51.095	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.010	0.021	52.704	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.078	-0.046	51.800	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.120	0.040	46.541	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.796	-0.852	47.934	0.024	0.024	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.822	0.903	50.139	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.008	0.031	44.350	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.058	-0.030	45.075	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.028	-0.028	41.096	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.894	0.924	42.351	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.065	0.063	44.596	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.083	0.056	41.414	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.892	-0.962	39.761	0.110	0.110	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.055	-0.027	35.052	0.015	0.015	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.044	-0.035	34.932	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.038	0.031	37.208	0.005	0.005	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.055	0.044	38.091	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.851	0.928	36.370	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.031	-0.004	39.419	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.908	0.973	34.852	0.016	0.016	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.054	-0.049	35.844	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.010	0.030	36.026	0.009	0.009	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.030	-0.020	36.681	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.071	0.034	40.365	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.877	0.919	38.824	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.017	0.030	41.614	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.001	-0.013	43.485	0.006	0.006	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.019	-0.014	44.435	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.858	-0.916	46.513	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.016	-0.015	48.937	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.049	0.027	50.922	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.018	-0.001	53.392	0.003	0.003	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.032	0.007	55.902	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.834	0.902	57.901	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.029	0.025	57.862	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.849	-0.912	58.184	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.909	0.945	53.718	0.014	0.014	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.026	-0.012	51.846	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.011	-0.003	50.530	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	206	THR	0	0.004	-0.037	46.813	0.004	0.004	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.011	0.020	43.026	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.041	0.011	40.462	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.837	0.915	40.656	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.007	-0.009	36.982	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	211	PHE	0	0.065	0.040	36.314	0.007	0.007	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.050	-0.050	32.809	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.048	0.032	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.811	0.905	32.542	-0.095	-0.095	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.945	0.966	29.573	-0.234	-0.234	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.004	0.001	30.581	0.014	0.014	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.057	0.044	30.710	0.012	0.012	0.000	0.000	0.000	0.000
216	A	218	THR	0	0.060	0.017	26.785	0.011	0.011	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.077	-0.065	26.563	0.031	0.031	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.006	0.002	27.292	0.026	0.026	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.027	-0.008	24.527	0.017	0.017	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.001	0.001	20.963	0.009	0.009	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.015	-0.010	22.735	0.042	0.042	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.973	0.981	25.200	-0.194	-0.194	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.018	0.003	19.901	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.015	0.000	19.555	0.027	0.027	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.057	-0.017	24.255	0.003	0.003	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.037	0.020	26.940	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	229	GLN	0	-0.026	-0.003	29.599	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)