FMO DATABASE

FMODB ID: 9G7L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2646111.085231
FMO2-HF: Nuclear repulsion	2558921.541302
FMO2-HF: Total energy	-87189.543928
FMO2-MP2: Total energy	-87449.131881

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.
-15.146	-12.861	9.689	-5.245	-6.729	0.013

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 : 0.038 / q_NPA : 0.028

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	0.950	0.964	3.226	-0.601	2.023	0.065	-1.418	-1.272	-0.001
4	A	6	PRO	0	0.031	0.027	5.860	0.793	0.793	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.009	0.016	9.645	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.027	-0.024	11.574	0.092	0.092	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.038	-0.016	14.634	0.110	0.110	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.032	0.025	16.704	-0.118	-0.118	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.010	0.004	16.220	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.898	-0.953	18.016	-0.484	-0.484	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.049	-0.050	19.491	0.042	0.042	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.736	-0.849	18.866	-0.258	-0.258	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.827	-0.905	17.375	-0.307	-0.307	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.037	-0.014	14.582	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.026	0.022	13.788	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.016	-0.009	14.413	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.014	0.006	11.221	0.044	0.044	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.030	-0.028	9.249	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.000	-0.017	9.892	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.057	-0.041	10.310	0.082	0.082	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.077	-0.022	4.999	-0.146	-0.110	-0.001	-0.005	-0.030	0.000
22	A	24	LEU	0	-0.013	-0.011	6.422	0.483	0.483	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.019	-0.024	8.896	0.167	0.167	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.057	-0.020	8.635	0.543	0.543	0.000	0.000	0.000	0.000
25	A	27	TYR	0	-0.004	-0.009	1.878	-11.602	-11.816	6.753	-3.128	-3.410	0.017
26	A	28	THR	0	-0.072	-0.075	7.964	-0.580	-0.580	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.016	-0.017	8.764	-0.347	-0.347	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.026	0.011	10.593	-0.247	-0.247	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.847	-0.888	5.053	1.433	1.433	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.024	0.007	5.832	-1.146	-1.146	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.006	0.012	7.263	-0.298	-0.298	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.023	0.013	7.483	-0.161	-0.161	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.064	-0.037	2.198	-1.295	-1.456	2.872	-0.694	-2.017	-0.003
34	A	36	VAL	0	-0.031	-0.011	5.812	-0.285	-0.285	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.026	-0.004	9.155	0.400	0.400	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.037	-0.003	11.322	0.322	0.322	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.018	-0.005	12.454	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.018	-0.015	13.583	0.019	0.019	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.043	0.002	15.699	0.060	0.060	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.744	-0.861	19.085	-0.206	-0.206	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.031	-0.028	20.732	0.042	0.042	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.074	0.041	19.984	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.896	0.928	22.590	0.089	0.089	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.792	0.874	22.499	0.253	0.253	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.797	-0.900	21.189	-0.468	-0.468	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.905	0.948	22.344	0.199	0.199	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.013	0.004	22.677	0.026	0.026	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.016	0.027	12.875	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.008	-0.007	16.117	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.001	0.016	16.663	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.075	0.032	17.474	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.035	-0.007	10.714	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.008	-0.009	13.196	-0.158	-0.158	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.948	-0.979	14.859	-0.668	-0.668	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.024	-0.013	12.255	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	58	TRP	0	-0.052	-0.033	4.823	-0.252	-0.252	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.023	-0.019	11.883	-0.150	-0.150	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.033	0.002	14.717	0.104	0.104	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.002	0.023	15.671	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.003	-0.014	16.762	0.103	0.103	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.009	0.013	18.351	0.084	0.084	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.030	-0.007	21.641	0.040	0.040	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.018	-0.015	23.260	0.028	0.028	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.908	0.946	26.587	0.467	0.467	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.008	0.016	24.823	0.035	0.035	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.902	-0.962	26.960	-0.346	-0.346	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.057	-0.025	24.141	0.019	0.019	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.799	-0.891	21.559	-0.573	-0.573	0.000	0.000	0.000	0.000
69	A	71	PHE	0	-0.033	-0.036	18.029	0.045	0.045	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.015	-0.014	23.171	0.042	0.042	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.010	-0.005	25.144	0.032	0.032	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.020	0.004	20.450	0.024	0.024	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.006	0.006	24.991	0.030	0.030	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.025	-0.005	22.021	0.034	0.034	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.773	-0.867	24.323	-0.254	-0.254	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.029	0.015	18.707	0.035	0.035	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.816	0.902	22.121	0.194	0.194	0.000	0.000	0.000	0.000
78	A	80	THR	0	0.052	0.028	18.254	0.025	0.025	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.047	-0.020	20.469	0.011	0.011	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.000	0.015	21.008	0.030	0.030	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.000	0.001	19.772	0.008	0.008	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.729	-0.862	21.687	0.271	0.271	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.010	-0.009	19.750	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.061	-0.032	20.340	0.073	0.073	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.013	0.018	20.767	0.006	0.006	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.868	0.914	21.507	-0.316	-0.316	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.033	0.021	24.956	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.021	-0.006	23.831	0.007	0.007	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.973	-0.991	27.274	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.099	-0.050	29.623	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.040	0.011	26.975	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	94	PHE	0	-0.014	-0.002	29.356	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.002	0.014	29.435	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.012	-0.019	31.412	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.018	-0.015	33.813	0.013	0.013	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.046	0.033	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.013	0.001	40.194	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.027	-0.002	42.858	0.005	0.005	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.006	0.009	46.265	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.000	-0.005	46.668	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.033	-0.021	45.551	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.034	0.022	46.863	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.011	-0.010	49.418	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.036	-0.003	42.799	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	THR	0	0.004	-0.016	44.300	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.031	0.001	36.454	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.806	-0.877	39.968	-0.079	-0.079	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.006	-0.002	39.491	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.018	0.015	38.995	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	HIS	0	0.026	-0.010	35.666	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.021	-0.012	34.673	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.980	1.010	34.064	0.096	0.096	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.022	0.015	31.502	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.774	0.871	29.921	0.202	0.202	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.019	-0.020	29.463	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.826	0.917	29.261	0.209	0.209	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.829	0.880	23.365	0.145	0.145	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.045	-0.008	24.077	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.036	0.021	16.907	0.018	0.018	0.000	0.000	0.000	0.000
120	A	122	TRP	0	0.002	0.005	21.046	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.046	0.008	15.561	0.018	0.018	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.005	0.001	17.794	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.038	0.025	15.274	0.014	0.014	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.779	-0.845	16.145	0.488	0.488	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.033	0.003	18.581	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.777	-0.856	21.695	0.079	0.079	0.000	0.000	0.000	0.000
127	A	129	ARG	1	0.892	0.965	22.526	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.110	-0.110	24.101	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.043	0.039	17.882	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.048	0.021	18.174	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.024	-0.010	16.918	0.037	0.037	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.054	0.009	13.540	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.003	-0.010	12.530	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.707	0.871	14.289	0.104	0.104	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.867	0.901	11.871	-0.924	-0.924	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.013	0.022	11.312	-0.144	-0.144	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.009	-0.006	13.229	0.240	0.240	0.000	0.000	0.000	0.000
138	A	140	SER	0	0.013	0.013	13.995	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	PRO	0	-0.038	-0.010	13.570	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.014	-0.017	16.448	0.053	0.053	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.012	0.009	19.034	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	144	TRP	0	-0.031	-0.028	21.203	0.034	0.034	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.039	-0.001	24.930	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.062	-0.002	28.499	0.017	0.017	0.000	0.000	0.000	0.000
145	A	147	ASN	0	0.023	0.019	31.797	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.894	-0.953	33.713	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.885	-0.957	36.363	0.013	0.013	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.851	-0.927	31.845	0.019	0.019	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.873	-0.937	35.611	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.838	0.917	36.874	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	GLN	0	0.000	0.005	38.300	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.039	-0.032	33.646	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.774	0.848	38.238	0.049	0.049	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.811	-0.899	41.189	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.729	-0.849	39.330	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	158	TRP	0	-0.034	-0.025	39.619	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.804	-0.897	41.955	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.834	-0.915	45.503	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.060	-0.047	41.137	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.040	-0.023	43.806	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.859	-0.921	46.242	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.072	-0.042	48.021	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.078	-0.039	43.936	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	VAL	0	-0.012	0.000	48.551	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.017	0.000	51.188	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.001	0.014	52.843	0.004	0.004	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.061	-0.038	51.787	0.006	0.006	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.102	0.040	45.935	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.771	-0.832	47.393	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.818	0.888	49.693	0.026	0.026	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.024	0.045	44.117	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.063	-0.036	44.577	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.011	-0.026	41.006	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.868	0.916	42.323	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	177	HIS	0	0.074	0.072	44.385	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.041	0.030	41.620	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.881	-0.968	40.290	0.031	0.031	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.064	-0.027	35.210	0.012	0.012	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.032	-0.023	35.329	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	182	GLN	0	0.040	0.037	37.493	0.009	0.009	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.036	0.019	38.190	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.857	0.931	36.030	0.020	0.020	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.040	0.009	38.873	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.943	0.988	34.491	0.139	0.139	0.000	0.000	0.000	0.000
185	A	187	ALA	0	-0.063	-0.045	35.069	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.023	0.002	35.976	0.005	0.005	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.007	0.000	36.150	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.067	0.035	39.834	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.869	0.913	38.086	0.076	0.076	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.018	0.031	40.811	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.014	-0.021	42.770	0.006	0.006	0.000	0.000	0.000	0.000
192	A	194	THR	0	-0.035	-0.013	43.677	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.837	-0.902	45.659	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.002	-0.010	47.684	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.035	0.021	49.864	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.011	0.005	52.513	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.038	0.007	55.133	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.822	0.895	57.492	0.037	0.037	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.033	0.024	57.553	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.855	-0.903	57.220	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.914	0.937	52.890	0.066	0.066	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.029	-0.011	51.207	0.003	0.003	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.007	-0.011	49.631	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.022	-0.038	45.948	0.004	0.004	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.029	0.012	42.160	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	208	PRO	0	0.012	0.001	39.640	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.821	0.909	39.938	0.055	0.055	0.000	0.000	0.000	0.000
208	A	210	GLY	0	-0.013	-0.015	36.336	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	211	PHE	0	0.074	0.033	36.193	0.011	0.011	0.000	0.000	0.000	0.000
210	A	212	TYR	0	-0.042	-0.037	32.099	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.062	0.037	30.077	0.005	0.005	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.803	0.921	32.908	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.923	0.954	29.524	-0.105	-0.105	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.009	0.009	30.988	0.007	0.007	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.056	0.043	31.318	0.013	0.013	0.000	0.000	0.000	0.000
216	A	218	THR	0	0.048	0.011	27.241	0.012	0.012	0.000	0.000	0.000	0.000
217	A	219	SER	0	-0.056	-0.059	26.982	0.019	0.019	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.006	0.012	27.654	0.023	0.023	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.030	-0.010	25.102	0.018	0.018	0.000	0.000	0.000	0.000
220	A	222	LEU	0	-0.005	-0.010	21.406	0.003	0.003	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.005	-0.002	23.079	0.040	0.040	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.865	0.919	25.475	-0.049	-0.049	0.000	0.000	0.000	0.000
223	A	225	HIS	0	0.000	0.006	20.557	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.020	-0.007	19.976	0.031	0.031	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.064	-0.012	24.636	0.010	0.010	0.000	0.000	0.000	0.000
226	A	228	ILE	0	0.025	0.011	27.392	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	229	GLN	0	-0.021	-0.004	30.168	-0.007	-0.007	0.000	0.000	0.000	0.000

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