FMO DATABASE

FMODB ID: QN8RY

Calculation Name: 2AVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AVT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EVR1

Base Structure: X-ray

Registration Date: 2023-09-26

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	377
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5783101.545394
FMO2-HF: Nuclear repulsion	5638469.876659
FMO2-HF: Total energy	-144631.668734
FMO2-MP2: Total energy	-145060.857644

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.
-13.825	-4.081	9.691	-7.273	-12.162	-0.042

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 : -0.018 / q_NPA : 0.006

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	GLN	0	-0.007	-0.014	3.805	-1.113	1.114	-0.017	-1.124	-1.087	0.006
4	A	4	PHE	0	0.007	0.017	6.507	0.214	0.214	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.008	0.012	10.147	0.218	0.218	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.004	-0.001	13.534	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.010	0.015	16.166	0.074	0.074	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.925	0.933	19.212	0.226	0.226	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.014	-0.014	20.185	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.008	0.005	19.161	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.032	0.006	13.370	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.032	0.017	18.873	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.004	0.004	21.317	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.050	0.030	19.512	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.006	0.001	16.106	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.003	-0.019	20.087	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.024	0.003	23.339	0.029	0.029	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.038	0.008	18.728	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.860	0.931	21.972	0.129	0.129	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.833	0.928	23.175	0.158	0.158	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.004	0.015	23.577	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.040	0.001	19.903	0.010	0.010	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.009	0.000	24.358	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.020	-0.006	25.687	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.954	0.970	27.105	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.020	-0.007	24.919	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.008	0.019	27.281	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.044	0.031	23.463	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.010	-0.023	22.545	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.058	0.036	16.195	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.026	0.007	19.310	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.070	-0.043	20.551	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.101	-0.066	15.842	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.009	-0.004	14.640	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.904	0.956	12.469	0.381	0.381	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.029	-0.019	9.830	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.860	-0.945	8.957	-0.728	-0.728	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.035	-0.012	6.890	0.160	0.160	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.034	0.007	8.059	-0.289	-0.289	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.023	-0.022	10.275	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.003	0.002	11.695	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.046	0.029	13.226	0.127	0.127	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.043	-0.017	11.163	-0.184	-0.184	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.022	0.001	12.662	0.112	0.112	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.050	-0.027	13.398	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.049	0.022	15.671	0.056	0.056	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.013	0.003	17.373	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.003	0.011	20.153	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.044	0.035	23.003	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.005	0.000	25.743	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.037	-0.002	27.565	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.020	-0.002	26.743	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.011	-0.009	22.510	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.056	-0.018	21.968	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.891	-0.946	18.329	-0.322	-0.322	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.033	-0.029	18.970	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.052	0.041	16.542	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.028	-0.002	16.200	0.061	0.061	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.025	0.012	16.526	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.029	0.010	14.157	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.070	-0.028	17.374	0.048	0.048	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.016	-0.038	20.369	0.071	0.071	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.897	-0.935	21.723	-0.479	-0.479	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.041	-0.008	23.456	0.046	0.046	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.044	0.022	22.190	-0.046	-0.046	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.001	-0.005	20.364	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.025	-0.020	13.262	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.006	0.014	13.134	0.028	0.028	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.013	-0.002	8.895	-0.113	-0.113	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.088	-0.043	6.841	0.282	0.282	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.045	-0.038	2.537	0.592	1.826	0.275	-0.658	-0.851	0.001
72	A	72	PRO	0	0.017	0.007	4.220	-0.202	0.000	-0.001	-0.032	-0.169	0.000
73	A	73	GLY	0	0.025	-0.005	3.163	-4.347	-3.371	0.110	-0.661	-0.425	-0.006
74	A	74	ALA	0	0.006	0.001	4.264	0.605	0.707	0.000	-0.013	-0.088	0.000
75	A	75	ILE	0	-0.019	0.005	6.486	0.246	0.246	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.000	0.023	8.523	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.037	0.015	10.340	0.147	0.147	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.857	-0.902	13.598	0.038	0.038	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.056	0.026	17.352	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.006	-0.026	18.749	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.005	0.003	16.847	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.062	0.027	12.817	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.051	0.019	16.980	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.022	-0.003	19.509	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.005	0.012	16.386	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.002	0.009	14.417	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.055	-0.058	18.366	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.105	-0.042	20.864	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.019	0.005	16.252	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.014	-0.002	20.438	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.892	-0.955	20.935	-0.228	-0.228	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.026	-0.015	21.376	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.028	-0.003	18.159	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.007	0.004	13.641	0.046	0.046	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.041	-0.012	10.473	-0.185	-0.185	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.009	0.003	7.706	0.222	0.222	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.969	0.981	5.217	0.596	0.596	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.847	-0.916	2.205	-7.503	-4.823	7.056	-3.903	-5.832	-0.030
99	A	99	ILE	0	-0.049	-0.023	2.800	-1.820	-0.155	1.295	-0.965	-1.996	-0.007
100	A	100	GLU	-1	-0.912	-0.967	3.664	3.134	3.725	0.974	0.056	-1.621	-0.006
101	A	101	GLN	0	-0.033	-0.032	4.665	-1.442	-1.442	0.000	0.032	-0.031	0.000
102	A	102	HIS	0	0.041	0.024	5.751	-0.527	-0.460	-0.001	-0.005	-0.062	0.000
103	A	103	GLN	0	-0.008	0.002	6.104	-1.174	-1.174	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	0.006	6.008	0.402	0.402	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.013	0.002	7.680	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.016	-0.010	9.768	-0.275	-0.275	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.017	0.008	12.329	0.108	0.108	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.021	0.011	14.699	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.058	0.040	18.019	0.047	0.047	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.904	0.933	19.429	0.110	0.110	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.047	-0.012	19.714	0.042	0.042	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.885	-0.945	13.578	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.027	-0.010	15.032	0.056	0.056	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.035	0.016	10.453	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.064	-0.020	11.341	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.917	0.972	10.624	-0.803	-0.803	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.002	-0.012	10.415	-0.168	-0.168	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.838	0.914	11.228	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.755	-0.873	8.906	0.485	0.485	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.041	-0.003	9.164	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.974	-0.970	11.492	0.372	0.372	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.007	-0.014	13.352	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.068	-0.045	15.153	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.045	-0.008	16.857	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.967	0.964	16.828	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.039	0.025	19.674	0.022	0.022	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.026	0.009	21.670	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.919	-0.981	21.585	-0.166	-0.166	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.023	-0.015	25.091	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.002	0.006	27.578	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.036	-0.026	27.060	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.934	-0.961	29.477	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.074	-0.045	32.866	0.007	0.007	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.039	0.033	32.965	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.016	0.024	34.967	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.000	35.550	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.001	0.001	36.493	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	LYS	1	1.004	0.990	36.677	0.106	0.106	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.028	-0.008	34.097	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.955	0.967	36.586	0.137	0.137	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.012	0.011	39.622	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.041	0.017	35.368	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.830	0.900	34.010	0.148	0.148	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.075	-0.022	38.995	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.067	0.034	41.590	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.042	-0.012	36.583	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.057	-0.033	40.863	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	GLH	0	-0.043	-0.050	42.654	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.017	0.007	43.586	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.005	-0.007	40.519	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.063	-0.039	42.362	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.017	0.016	44.596	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.012	0.011	43.098	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.020	-0.027	45.198	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.000	-0.007	41.863	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.033	-0.017	43.104	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.861	-0.945	40.076	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.081	-0.027	43.416	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.952	0.978	46.199	0.024	0.024	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.085	0.035	41.101	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.034	0.019	42.488	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.006	-0.008	43.953	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.026	0.032	39.820	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.064	-0.043	40.439	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.030	-0.008	40.617	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	HIS	0	-0.046	-0.031	41.567	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.011	0.005	40.143	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.032	-0.029	42.828	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.024	0.021	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.012	-0.009	45.572	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.013	-0.024	48.933	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.018	-0.014	46.270	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.923	0.957	47.000	0.053	0.053	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.884	-0.916	48.377	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.037	0.019	41.382	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.914	0.962	46.433	0.049	0.049	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.005	0.008	44.031	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.013	-0.020	45.544	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.008	0.014	44.809	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.033	-0.046	46.766	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.658	-0.826	48.165	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.141	-0.076	49.917	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	HIS	1	0.832	0.921	52.291	0.025	0.025	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.815	0.889	47.867	0.039	0.039	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.019	0.022	50.985	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.003	-0.007	48.326	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.045	0.004	48.977	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.901	0.960	45.924	0.073	0.073	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.025	-0.009	48.230	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.001	-0.009	45.242	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.008	0.014	48.845	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.057	-0.033	43.611	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.895	-0.943	46.451	-0.082	-0.082	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.074	-0.040	43.612	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.036	-0.021	45.296	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.024	-0.018	40.634	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.035	0.018	40.787	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.797	-0.899	42.558	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.037	-0.028	40.291	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.018	-0.006	41.818	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.015	0.024	37.892	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.013	39.797	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.002	0.008	34.014	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.011	0.016	34.936	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.074	0.034	36.582	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.898	0.945	33.466	0.059	0.059	0.000	0.000	0.000	0.000
207	A	207	SER	0	0.063	0.012	32.504	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.075	0.048	32.896	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.911	0.947	35.236	0.065	0.065	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.885	-0.952	30.074	-0.115	-0.115	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.043	0.041	30.923	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.012	-0.026	31.901	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.077	-0.035	31.352	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.026	-0.011	26.308	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.004	0.013	27.983	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.018	-0.048	29.775	0.014	0.014	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.886	-0.959	31.746	-0.139	-0.139	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.901	-0.897	30.319	-0.213	-0.213	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.003	0.010	28.215	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.915	-0.955	32.457	-0.140	-0.140	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.102	-0.049	34.021	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.014	0.015	30.837	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.831	-0.896	29.908	-0.183	-0.183	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.031	-0.025	31.471	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.032	0.021	29.554	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.009	-0.012	32.659	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.016	0.003	31.604	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	PRO	0	0.029	-0.010	33.741	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.041	0.026	31.205	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.044	-0.040	26.510	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.010	0.018	31.785	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.012	-0.004	26.003	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.015	-0.012	29.127	0.006	0.006	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.873	0.903	25.180	0.218	0.218	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.036	0.023	26.876	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.911	-0.961	25.718	-0.283	-0.283	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.003	0.007	21.582	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.029	-0.007	21.695	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.023	0.027	22.448	0.027	0.027	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.031	-0.023	23.774	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.085	0.047	22.813	0.020	0.020	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.094	-0.059	27.411	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.961	0.982	30.310	0.042	0.042	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.030	-0.011	31.821	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.097	-0.041	35.442	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.905	-0.950	37.565	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.004	-0.005	40.325	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.056	-0.031	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.058	0.026	45.254	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.059	-0.029	47.472	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.805	-0.893	50.958	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	252	THR	0	0.041	-0.013	50.555	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.817	-0.897	53.535	-0.042	-0.042	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.779	0.878	55.518	0.027	0.027	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.043	-0.031	54.658	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.046	-0.009	55.373	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.081	-0.025	58.954	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	THR	0	0.005	-0.014	62.416	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.917	-0.946	64.946	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.050	-0.062	65.936	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.904	-0.943	67.992	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.041	-0.024	69.181	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.910	-0.964	65.669	-0.036	-0.036	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.008	-0.004	65.855	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.002	0.016	62.884	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.061	0.028	61.721	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.089	0.046	59.534	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.024	-0.029	54.431	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.015	-0.007	54.481	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.035	-0.016	56.887	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.070	0.038	59.507	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.926	0.963	52.310	0.050	0.050	0.000	0.000	0.000	0.000
273	A	273	HIS	0	-0.052	-0.038	54.535	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ALA	0	0.000	-0.012	58.126	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	MET	0	-0.016	-0.019	57.936	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.861	-0.942	53.249	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.901	0.988	57.059	0.033	0.033	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.015	0.012	60.116	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.008	-0.009	53.017	0.002	0.002	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.019	-0.009	55.729	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.009	58.614	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.027	-0.008	59.726	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	ASN	0	0.007	-0.004	54.185	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.042	-0.002	57.900	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.022	-0.001	60.158	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	GLN	0	0.060	0.017	57.065	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.070	-0.043	58.307	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.035	0.039	59.875	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	THR	0	-0.130	-0.074	60.396	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.013	0.015	61.882	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.883	0.940	64.008	0.017	0.017	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.003	-0.008	64.415	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.915	-0.966	67.691	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.004	-0.011	67.622	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	THR	0	0.027	0.019	71.955	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.008	-0.024	74.849	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.032	-0.010	74.821	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	HIS	0	-0.020	0.001	74.203	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.041	0.035	67.943	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.021	0.030	69.566	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.004	-0.002	65.362	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.010	-0.008	67.406	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.006	-0.008	63.495	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.077	-0.045	66.731	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.004	-0.006	63.629	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PRO	0	-0.029	-0.030	66.802	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.945	-0.957	63.838	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	VAL	0	-0.001	0.002	62.318	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.028	0.013	65.737	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.907	0.949	67.708	0.015	0.015	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.010	-0.005	64.211	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.030	-0.005	67.641	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.849	-0.940	64.555	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.890	-0.928	68.719	-0.024	-0.024	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.084	-0.060	64.522	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.887	-0.935	66.360	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	317	ILE	0	-0.070	-0.049	66.164	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.046	-0.017	63.901	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.020	-0.016	67.260	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	GLN	0	0.024	0.010	68.422	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.017	-0.005	70.308	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	GLY	0	0.061	0.030	71.567	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.025	-0.007	73.745	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.845	-0.924	73.454	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.061	-0.041	68.686	0.001	0.001	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.011	0.010	70.993	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.062	-0.029	64.697	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.025	0.011	65.501	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	PHE	0	0.032	0.014	59.654	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ASN	0	0.070	0.025	55.937	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.057	0.017	57.414	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	THR	0	0.043	0.039	51.647	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.011	-0.013	52.325	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.032	0.026	53.722	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	335	ILE	0	-0.017	-0.008	52.093	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.882	-0.943	48.704	-0.043	-0.043	0.000	0.000	0.000	0.000
337	A	337	SER	0	0.011	0.013	50.125	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.007	-0.006	52.229	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	LYS	1	0.897	0.957	45.479	0.055	0.055	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.034	-0.014	47.947	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.043	-0.008	48.947	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.969	0.971	44.303	0.083	0.083	0.000	0.000	0.000	0.000
343	A	343	SER	0	0.029	0.028	50.912	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.944	-0.963	54.420	-0.049	-0.049	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.011	0.010	57.133	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	VAL	0	0.035	0.035	57.392	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.985	0.986	59.071	0.042	0.042	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.031	-0.014	60.449	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	HIS	1	0.860	0.939	62.330	0.037	0.037	0.000	0.000	0.000	0.000
350	A	350	PHE	0	0.055	0.005	63.653	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.058	0.040	65.946	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	SER	0	0.007	0.006	68.129	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	PRO	0	0.066	0.020	67.669	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.068	-0.036	66.110	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.892	0.948	64.792	0.022	0.022	0.000	0.000	0.000	0.000
356	A	356	PRO	0	0.016	-0.007	59.683	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.019	0.034	59.944	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	THR	0	0.009	-0.006	58.766	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.030	-0.015	56.253	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	THR	0	-0.012	0.003	56.024	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	PRO	0	0.028	0.009	53.798	0.002	0.002	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.003	-0.012	56.083	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ASP	-1	-0.910	-0.952	54.677	-0.059	-0.059	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-1.000	-1.000	56.875	-0.047	-0.047	0.000	0.000	0.000	0.000
365	A	365	GLU	-1	-0.907	-0.939	53.012	-0.068	-0.068	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.942	-0.936	48.626	-0.074	-0.074	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.007	0.015	51.970	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	PHE	0	-0.086	-0.058	49.329	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.050	0.019	52.335	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	GLN	0	-0.024	-0.007	51.481	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.005	-0.002	54.146	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	ILE	0	0.007	0.009	55.200	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	THR	0	-0.028	-0.011	57.420	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	PRO	0	-0.041	-0.003	59.526	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.011	-0.012	61.573	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.916	0.950	63.925	0.015	0.015	0.000	0.000	0.000	0.000
377	A	377	THR	0	0.029	0.042	67.385	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)