FMO DATABASE

FMODB ID: ZV47N

Calculation Name: 1A2O-A-Xray372

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: 2023-09-24

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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5277979.567244
FMO2-HF: Nuclear repulsion	5144029.10184
FMO2-HF: Total energy	-133950.465404
FMO2-MP2: Total energy	-134330.066516

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.
-10.137	-7.054	7.912	-4.302	-6.693	-0.022

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 : -0.010 / q_NPA : -0.015

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	0.873	0.949	3.676	-0.904	1.418	-0.002	-0.955	-1.365	0.001
4	A	4	ILE	0	-0.071	-0.026	4.874	-0.041	0.136	-0.001	-0.014	-0.162	0.000
5	A	5	ARG	1	0.907	0.959	8.447	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.038	-0.025	10.547	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.006	0.005	13.810	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.017	0.009	17.208	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.062	-0.045	19.374	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.743	-0.898	23.105	0.056	0.056	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.891	-0.938	25.096	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.010	0.001	27.166	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.013	-0.002	25.131	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.016	-0.005	23.760	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.041	-0.008	22.999	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.912	0.956	21.204	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.022	-0.002	18.968	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.053	0.025	18.129	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.026	-0.012	16.547	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.030	-0.008	14.652	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.913	-0.959	13.362	0.194	0.194	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.036	-0.010	12.787	0.064	0.064	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.027	0.009	10.697	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.070	0.022	9.060	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.104	-0.045	8.217	0.252	0.252	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.025	-0.016	7.209	0.175	0.175	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.030	-0.001	2.208	-3.607	-2.855	2.836	-1.175	-2.413	0.007
28	A	28	ASP	-1	-0.872	-0.949	2.177	-6.382	-6.735	5.080	-2.131	-2.595	-0.030
29	A	29	MET	0	-0.130	-0.046	4.550	0.240	0.425	-0.001	-0.027	-0.158	0.000
30	A	30	GLU	-1	-0.840	-0.914	6.768	-0.160	-0.160	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.085	-0.026	8.528	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.019	-0.006	11.224	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.016	-0.021	13.397	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.031	-0.003	16.880	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.003	-0.018	19.728	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.058	-0.023	23.344	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.672	-0.824	26.590	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.007	-0.018	27.299	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.087	-0.055	28.514	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.042	0.027	24.722	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.027	0.009	23.405	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.910	0.960	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	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.025	-0.030	20.384	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.033	0.019	19.501	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.893	0.948	19.673	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.919	0.979	19.071	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.005	-0.006	15.110	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.002	0.015	14.991	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.012	-0.006	13.753	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.824	-0.912	10.487	0.225	0.225	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.047	-0.033	13.650	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.002	0.022	15.732	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.011	-0.023	17.484	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.016	-0.010	20.159	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.847	-0.919	23.919	0.055	0.055	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.018	-0.026	25.890	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-1.036	-0.995	29.408	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.009	0.003	28.547	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.003	-0.007	32.372	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.962	0.971	35.183	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.045	-0.017	32.559	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.795	-0.878	32.310	0.038	0.038	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.009	-0.041	29.320	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.021	0.003	29.750	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.830	-0.926	32.373	0.035	0.035	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.030	-0.017	24.229	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.008	0.014	25.872	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.907	-0.951	28.510	0.044	0.044	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.922	0.939	31.105	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.086	-0.019	22.892	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.022	0.004	24.859	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.876	0.959	27.517	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.085	-0.053	29.601	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.912	0.954	24.564	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.068	0.053	24.430	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.026	-0.015	19.083	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.016	0.010	16.691	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.020	0.016	18.961	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.021	-0.020	17.807	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.001	0.015	20.890	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.020	0.028	21.710	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.019	-0.028	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	0.017	0.049	28.880	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.022	0.004	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.066	0.031	34.920	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.955	36.499	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.050	0.027	32.769	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.015	0.015	32.146	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.933	-0.953	33.387	0.035	0.035	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.062	0.013	31.566	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.045	0.048	28.628	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.037	-0.028	30.169	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.861	0.956	32.627	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.071	0.019	28.453	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.027	-0.007	26.549	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.957	-0.982	29.523	0.048	0.048	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.106	-0.048	30.363	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.015	-0.002	27.797	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.052	-0.008	24.625	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.046	-0.019	20.431	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.826	-0.937	21.456	0.079	0.079	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.056	-0.028	23.179	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.037	0.024	19.241	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.059	-0.022	22.670	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.977	0.981	24.063	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.039	-0.078	26.109	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLN	0	0.034	0.034	29.549	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.002	0.005	26.551	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.034	0.038	24.590	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.048	-0.039	25.480	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.896	0.925	29.074	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.826	-0.915	25.013	0.070	0.070	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	0.059	0.013	18.640	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.016	0.021	17.004	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.013	-0.006	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	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.039	0.001	14.090	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.898	-0.971	14.057	0.127	0.127	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.005	0.023	15.523	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.002	-0.009	14.199	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.010	0.012	11.387	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.928	-0.967	12.697	0.073	0.073	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.860	0.926	14.635	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.011	0.020	11.912	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.862	0.940	8.305	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.046	-0.046	13.001	0.030	0.030	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.016	-0.017	16.517	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.003	-0.007	12.263	0.008	0.008	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.843	0.937	8.670	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.010	0.020	15.544	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.911	0.967	19.153	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.058	0.010	19.669	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.024	-0.012	23.071	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.043	-0.011	25.632	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.045	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	-0.066	-0.066	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	-0.016	-0.007	33.625	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.037	-0.010	36.143	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.054	0.036	38.957	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.028	0.002	39.569	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.000	-0.021	42.606	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.030	-0.023	43.250	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.053	0.006	44.448	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.948	0.980	47.444	-0.029	-0.029	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	0.052	0.034	52.918	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.001	0.036	55.386	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.016	0.000	54.930	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.017	0.028	51.271	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.005	-0.004	54.990	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.032	-0.003	53.352	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.824	-0.887	52.028	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.789	0.957	49.628	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.005	0.007	44.213	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.005	-0.004	40.946	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.003	0.021	39.438	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.005	-0.017	34.992	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.041	0.024	32.737	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.029	-0.010	29.664	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.010	-0.004	25.155	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.048	0.038	21.443	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.077	0.034	24.560	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.007	-0.027	26.842	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.005	0.017	29.834	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.809	-0.906	30.716	0.048	0.048	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.027	-0.016	30.875	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.043	-0.008	32.793	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.918	0.958	35.324	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.020	-0.011	34.792	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.021	-0.001	36.216	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.023	0.011	38.994	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.004	0.015	40.812	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.090	-0.048	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.005	0.008	43.442	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.018	0.025	46.389	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.026	-0.011	50.014	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.083	-0.082	51.880	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.025	-0.005	47.263	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.013	0.007	47.756	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.003	0.014	46.936	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.043	0.009	40.841	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.026	-0.011	40.600	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.006	-0.005	35.458	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.004	-0.012	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.004	0.004	28.703	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.085	-0.048	26.487	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.020	0.000	27.862	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.037	0.021	26.886	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.074	0.030	29.535	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.012	0.017	32.676	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.001	-0.029	29.465	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.018	-0.049	33.006	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.912	0.963	34.939	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.004	-0.003	35.781	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.015	-0.002	34.288	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.011	0.011	36.327	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.849	-0.929	39.478	0.031	0.031	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.903	0.955	36.757	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.030	0.012	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.004	0.004	40.754	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.901	0.961	43.481	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.031	-0.010	39.710	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	CYS	0	-0.084	-0.035	42.632	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.011	0.007	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.026	-0.012	43.826	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.001	-0.001	46.962	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.029	-0.022	40.892	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.754	0.855	43.307	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.818	-0.896	37.915	0.038	0.038	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.054	-0.024	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.875	-0.924	41.976	0.028	0.028	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.864	-0.967	44.346	0.026	0.026	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.019	0.024	45.573	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.810	-0.880	45.972	0.027	0.027	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.960	0.964	48.903	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.031	0.032	46.531	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.032	-0.043	49.072	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.070	0.029	49.695	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.025	0.030	50.032	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	HIS	1	0.804	0.899	47.024	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.037	0.030	41.887	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.038	-0.023	42.203	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	0.017	0.009	36.217	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.021	0.007	35.479	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.043	0.020	35.617	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.033	0.006	32.361	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.868	-0.939	31.345	0.046	0.046	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.900	0.961	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	-0.012	0.015	35.790	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.936	-0.989	38.035	0.032	0.032	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.021	0.002	40.633	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.016	0.009	43.917	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.806	0.876	46.853	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.023	0.022	50.582	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.011	0.002	53.623	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.019	-0.021	55.804	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.047	-0.011	54.087	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.026	-0.046	48.486	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.060	-0.043	48.437	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.027	0.013	42.878	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.948	0.994	42.731	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.027	-0.012	39.364	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	HIS	0	-0.025	-0.015	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.816	-0.911	36.450	0.036	0.036	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.017	0.000	36.056	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.027	-0.003	31.801	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.019	0.033	27.533	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.003	0.006	29.345	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.067	-0.042	25.851	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.912	0.945	22.626	-0.054	-0.054	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.966	0.989	23.501	-0.066	-0.066	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.824	0.910	27.299	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.002	0.031	30.345	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.119	-0.069	30.220	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.042	0.009	30.346	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.782	-0.885	31.086	0.047	0.047	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.050	-0.017	33.215	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.026	0.021	35.451	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.040	-0.024	34.034	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.055	0.016	34.489	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.066	-0.015	38.882	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.019	0.004	40.606	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.013	0.014	40.973	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.916	0.965	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	0.058	0.032	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.019	0.020	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	ARG	1	1.000	0.992	45.810	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.097	-0.049	48.105	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.018	0.012	43.545	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.014	0.008	41.294	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLY	0	-0.011	-0.002	38.762	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.003	-0.010	35.072	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.004	0.027	29.709	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.002	-0.024	30.912	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.007	-0.019	25.964	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.016	-0.017	24.505	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	MET	0	0.009	0.007	17.092	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.017	-0.007	21.114	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.054	0.018	22.195	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.716	-0.848	25.358	0.051	0.051	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.034	0.014	27.838	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.007	0.001	28.661	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.053	0.020	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	GLY	0	-0.010	-0.017	32.810	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	MET	0	-0.010	0.002	33.843	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.003	0.017	34.874	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.017	0.014	36.599	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.063	-0.030	38.635	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.034	-0.006	38.919	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.030	-0.025	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.047	-0.006	42.651	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.021	-0.022	44.367	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.043	-0.004	42.137	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	TRP	0	-0.015	-0.006	41.918	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.015	-0.060	37.197	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.004	0.002	36.293	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	ALA	0	0.048	0.016	31.643	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.020	0.007	30.014	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	305	ASN	0	0.036	-0.004	30.360	0.006	0.006	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.879	-0.944	23.642	0.113	0.113	0.000	0.000	0.000	0.000
307	A	307	ALA	0	-0.051	-0.040	26.570	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.041	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	0.050	0.039	22.504	0.006	0.006	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.000	-0.004	20.250	0.013	0.013	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.065	0.027	22.625	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.031	-0.015	22.208	-0.003	-0.003	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	0.029	-0.006	26.032	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.930	0.983	20.165	-0.119	-0.119	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.880	-0.954	23.645	0.076	0.076	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.029	0.005	26.882	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	319	ILE	0	-0.040	-0.020	29.673	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.037	-0.009	25.869	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	321	MET	0	-0.037	-0.019	29.659	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	GLY	0	-0.024	-0.004	31.927	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.002	-0.004	34.157	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.041	-0.002	33.118	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.021	0.024	36.330	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.889	-0.948	37.743	0.038	0.038	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.000	0.010	32.170	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.006	0.010	34.988	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.813	-0.917	34.178	0.059	0.059	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.017	-0.011	32.197	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.062	-0.037	34.941	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.010	-0.014	38.023	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.013	0.020	35.653	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	SER	0	0.018	0.007	39.079	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	GLN	0	0.016	-0.004	41.751	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.008	0.002	41.353	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	MET	0	0.004	0.014	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.003	0.001	43.081	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.013	0.000	46.407	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.864	0.947	43.698	-0.033	-0.033	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.014	0.003	46.217	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.049	-0.036	48.129	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.015	0.015	50.764	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	GLY	0	0.039	0.023	52.379	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	GLN	0	0.006	0.001	50.597	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.071	-0.039	54.388	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ILE	0	0.004	0.016	56.750	-0.001	-0.001	0.000	0.000	0.000	0.000

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