FMO DATABASE

FMODB ID: 6391Z

Calculation Name: 1A2O-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A2O

Chain ID: A

ChEMBL ID:

UniProt ID: P04042

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	348
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5280468.479043
FMO2-HF: Nuclear repulsion	5146499.484818
FMO2-HF: Total energy	-133968.994225
FMO2-MP2: Total energy	-134348.688542

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.
-10.15	-7.048	7.896	-4.328	-6.669	-0.023

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 : -0.012 / 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	LYS	1	0.869	0.949	3.675	-0.906	1.384	0.003	-0.947	-1.346	0.001
4	A	4	ILE	0	-0.069	-0.025	4.874	-0.065	0.112	0.000	-0.015	-0.162	0.000
5	A	5	ARG	1	0.907	0.958	8.447	-0.127	-0.127	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.041	-0.025	10.547	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.007	0.005	13.810	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.016	0.009	17.207	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.065	-0.046	19.373	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.739	-0.897	23.104	0.055	0.055	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.890	-0.938	25.095	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.009	0.001	27.166	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.011	-0.002	25.130	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.015	-0.005	23.760	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.038	-0.007	22.999	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.910	0.956	21.203	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.023	-0.003	18.968	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.055	0.025	18.129	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.027	-0.012	16.547	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.027	-0.008	14.651	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.915	-0.960	13.362	0.187	0.187	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.038	-0.011	12.787	0.063	0.063	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.028	0.009	10.697	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.074	0.024	9.060	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.104	-0.045	8.217	0.253	0.253	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.026	-0.016	7.209	0.175	0.175	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.029	-0.002	2.208	-3.517	-2.769	2.812	-1.169	-2.391	0.007
28	A	28	ASP	-1	-0.874	-0.949	2.177	-6.501	-6.797	5.081	-2.170	-2.614	-0.031
29	A	29	MET	0	-0.127	-0.044	4.550	0.278	0.461	0.000	-0.027	-0.156	0.000
30	A	30	GLU	-1	-0.841	-0.916	6.767	-0.155	-0.155	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.087	-0.026	8.527	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.017	-0.005	11.224	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.018	-0.021	13.396	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.033	-0.003	16.879	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.003	-0.019	19.727	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.057	-0.022	23.343	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.678	-0.826	26.589	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.012	-0.017	27.298	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.086	-0.055	28.514	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.042	0.027	24.721	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.025	0.008	23.405	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.913	0.962	23.220	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.948	-0.973	24.585	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.028	-0.031	20.384	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.034	0.020	19.501	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.893	0.949	19.673	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.918	0.979	19.071	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.006	-0.008	15.109	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.003	0.016	14.991	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.015	-0.006	13.753	0.014	0.014	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.820	-0.911	10.487	0.240	0.240	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.055	-0.035	13.650	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.007	0.022	15.732	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.008	-0.022	17.484	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.015	-0.011	20.159	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.848	-0.920	23.919	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.015	-0.024	25.890	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-1.035	-0.993	29.408	0.039	0.039	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.009	0.002	28.546	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.003	-0.008	32.371	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.960	0.971	35.182	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.046	-0.017	32.561	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.794	-0.877	32.309	0.038	0.038	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.013	-0.043	29.319	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.029	0.007	29.750	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.833	-0.927	32.373	0.035	0.035	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.034	-0.020	24.229	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.013	0.017	25.873	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.907	-0.949	28.510	0.046	0.046	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.920	0.937	31.105	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.086	-0.020	22.892	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.021	0.005	24.859	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.879	0.960	27.517	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.087	-0.054	29.601	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.909	0.952	24.564	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.070	0.054	24.430	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.024	-0.015	19.084	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.015	0.010	16.691	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.023	0.016	18.961	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.024	-0.021	17.807	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	0.000	0.016	20.890	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.019	0.029	21.710	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.019	-0.029	24.252	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.020	-0.017	27.425	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.016	0.049	28.880	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.023	0.005	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.067	0.032	34.920	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.954	36.499	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.045	0.024	32.769	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.016	0.018	32.146	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.924	-0.950	33.387	0.035	0.035	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.058	0.012	31.566	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.042	0.045	28.627	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.031	-0.025	30.169	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.858	0.955	32.627	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.072	0.018	28.452	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.031	-0.007	26.549	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.946	-0.978	29.523	0.049	0.049	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.114	-0.050	30.363	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.018	-0.003	27.797	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.051	-0.009	24.625	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.045	-0.018	20.431	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.826	-0.936	21.456	0.080	0.080	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.055	-0.027	23.179	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.034	0.022	19.241	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.055	-0.020	22.670	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.972	0.978	24.063	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.032	-0.077	26.109	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.031	0.035	29.549	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.001	0.003	26.557	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.035	0.040	24.591	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.049	-0.039	25.480	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.894	0.925	29.074	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.826	-0.913	25.013	0.069	0.069	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.014	0.012	24.500	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	MET	0	0.060	0.013	18.641	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.014	0.020	17.004	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.014	-0.004	17.726	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.055	0.034	19.494	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.037	0.000	14.089	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.900	-0.972	14.057	0.126	0.126	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.014	0.027	15.523	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.007	-0.011	14.199	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.006	0.011	11.387	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.927	-0.967	12.697	0.076	0.076	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.864	0.927	14.635	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.009	0.019	11.912	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.860	0.939	8.305	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.043	-0.045	13.001	0.032	0.032	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.017	-0.017	16.517	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.002	-0.009	12.263	0.009	0.009	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.845	0.938	8.670	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.007	0.021	15.544	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.913	0.967	19.153	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.053	0.008	19.669	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.025	-0.013	23.071	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.040	-0.009	25.632	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.043	0.022	24.790	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.895	0.957	28.332	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.000	-0.008	30.295	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.017	-0.008	33.625	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.039	-0.012	36.143	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.056	0.037	38.957	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.027	0.002	39.569	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.001	-0.021	42.606	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.030	-0.022	43.250	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.055	0.006	44.447	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.948	0.981	47.443	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.005	0.003	50.525	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.051	0.032	52.918	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.004	0.034	55.386	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.022	0.003	54.930	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.015	0.026	51.271	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.002	-0.006	54.990	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.042	0.003	53.353	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.829	-0.889	52.028	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.784	0.956	49.628	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.008	0.009	44.213	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.004	-0.005	40.946	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.007	0.023	39.438	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.001	-0.016	34.992	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.035	0.021	32.736	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.027	-0.009	29.664	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.007	-0.005	25.155	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.049	0.037	21.443	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.075	0.033	24.560	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.010	-0.029	26.842	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.008	0.019	29.834	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.813	-0.907	30.716	0.050	0.050	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.026	-0.016	30.875	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.047	-0.007	32.793	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.918	0.960	35.324	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.022	-0.012	34.791	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.023	-0.003	36.215	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.024	0.012	38.994	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.001	0.016	40.812	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.097	-0.051	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.011	0.010	43.442	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.011	0.021	46.389	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.032	-0.007	50.014	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.084	-0.082	51.880	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.027	-0.007	47.258	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.013	0.005	47.756	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.007	0.022	46.938	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.035	0.004	40.841	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.019	-0.007	40.600	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.005	-0.006	35.457	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.019	-0.022	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.002	-0.001	28.703	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.083	-0.047	26.487	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.024	-0.001	27.862	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.031	0.018	26.885	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.081	0.032	29.535	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.013	0.018	32.676	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.002	-0.030	29.466	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.015	-0.049	33.006	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.912	0.964	34.939	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.007	-0.006	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.013	-0.006	34.288	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.012	0.013	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.843	-0.925	39.478	0.031	0.031	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.899	0.952	36.757	-0.041	-0.041	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.030	0.010	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.009	0.009	40.754	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.900	0.962	43.481	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.038	-0.014	39.709	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.083	-0.036	42.633	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.002	0.003	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.030	-0.014	43.825	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.025	0.016	46.962	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.049	-0.032	40.892	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.778	0.867	43.309	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.829	-0.902	37.915	0.038	0.038	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.048	-0.020	40.791	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.886	-0.930	41.976	0.028	0.028	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.868	-0.971	44.346	0.026	0.026	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.012	0.020	45.573	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.807	-0.879	45.972	0.027	0.027	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.955	0.961	48.903	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.027	0.031	46.532	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.030	-0.043	49.072	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.055	0.020	49.695	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.014	0.024	50.035	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.077	-0.036	47.024	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.006	0.006	41.888	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.017	-0.012	42.203	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.006	0.001	36.216	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.021	0.006	35.478	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.039	0.018	35.617	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.031	0.006	32.361	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.873	-0.943	31.345	0.046	0.046	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.906	0.962	32.236	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.041	-0.051	31.763	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.005	0.018	35.790	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.937	-0.990	38.035	0.033	0.033	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.017	0.004	40.633	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.008	0.007	43.917	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.805	0.876	46.853	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.024	0.022	50.582	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.016	0.000	53.623	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.015	-0.023	55.804	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.041	-0.009	54.087	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.029	-0.048	48.486	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.057	-0.041	48.437	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.027	0.014	42.878	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.956	0.996	42.731	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.029	-0.012	39.364	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.029	-0.016	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.818	-0.912	36.450	0.036	0.036	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.017	-0.002	36.056	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.026	-0.003	31.801	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.019	0.034	27.533	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.001	0.004	29.345	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.064	-0.041	25.851	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.907	0.943	22.626	-0.053	-0.053	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.960	0.987	23.501	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.830	0.912	27.299	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.006	0.030	30.345	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.114	-0.068	30.220	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.053	0.014	30.346	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.791	-0.889	31.086	0.047	0.047	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.049	-0.016	33.215	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.045	0.034	35.453	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.045	-0.027	34.034	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.048	0.013	34.488	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.060	-0.012	38.882	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.018	0.004	40.606	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.015	0.015	40.973	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.910	0.963	42.906	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	270	HIS	0	-0.051	-0.043	45.253	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.061	0.034	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.020	0.020	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.994	0.990	45.810	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.093	-0.048	48.105	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.020	0.014	43.545	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.009	0.005	41.294	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLY	0	-0.007	0.000	38.762	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.000	-0.008	35.073	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.001	0.026	29.709	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.001	-0.023	30.912	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.001	-0.021	25.964	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.016	-0.016	24.505	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	MET	0	0.012	0.007	17.092	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.016	-0.007	21.113	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.049	0.015	22.195	0.001	0.001	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.718	-0.848	25.358	0.052	0.052	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.038	0.016	27.838	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.010	-0.001	28.661	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.052	0.019	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.007	-0.015	32.810	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.012	0.002	33.843	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.000	0.016	34.874	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.019	0.016	36.599	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.058	-0.028	38.634	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.032	-0.003	38.919	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.039	-0.028	39.097	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.046	-0.006	42.651	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.021	-0.021	44.367	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.045	-0.005	42.137	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	TRP	0	-0.011	-0.005	41.918	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.019	-0.061	37.197	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.008	0.003	36.293	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.049	0.016	31.643	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.019	0.008	30.014	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.036	-0.005	30.360	0.006	0.006	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.881	-0.945	23.642	0.117	0.117	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.052	-0.040	26.570	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.042	0.045	28.355	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	CYS	0	-0.117	-0.043	25.786	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	VAL	0	0.048	0.038	22.504	0.006	0.006	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.001	-0.003	20.250	0.014	0.014	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.060	0.025	22.625	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.026	-0.013	22.208	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	MET	0	-0.003	0.026	22.774	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.034	-0.005	26.032	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.926	0.982	20.166	-0.123	-0.123	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.880	-0.954	23.645	0.078	0.078	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.027	0.003	26.882	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.035	-0.017	29.673	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.042	-0.010	25.869	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.040	-0.021	29.659	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	GLY	0	-0.022	-0.003	31.927	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.003	-0.004	34.157	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.046	-0.003	33.118	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.022	0.024	36.330	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.887	-0.947	37.743	0.039	0.039	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.002	0.009	32.170	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.007	0.010	34.988	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.815	-0.919	34.178	0.061	0.061	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.018	-0.010	32.197	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.065	-0.037	34.941	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.008	-0.014	38.023	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.012	0.019	35.653	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	SER	0	0.022	0.010	39.079	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	GLN	0	0.015	-0.003	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.012	0.000	41.353	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	MET	0	0.003	0.014	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.004	0.005	43.081	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.010	-0.002	46.407	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.861	0.945	43.698	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.011	0.005	46.217	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.046	-0.033	48.129	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.016	0.014	50.764	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.037	0.019	52.379	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	GLN	0	0.000	-0.005	50.589	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.069	-0.041	54.388	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.010	0.019	56.750	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	NME	0	0.012	0.003	56.237	0.000	0.000	0.000	0.000	0.000	0.000

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