FMO DATABASE

FMODB ID: 4LJYN

Calculation Name: 2D0I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D0I

Chain ID: A

ChEMBL ID:

UniProt ID: O58256

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5225368.443426
FMO2-HF: Nuclear repulsion	5093972.318814
FMO2-HF: Total energy	-131396.124612
FMO2-MP2: Total energy	-131785.971528

3D Structure Molmil

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.
-15.081	-4.71	10.179	-6.907	-13.645	-0.062

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 : -0.052 / q_NPA : -0.021

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	PRO	0	-0.022	-0.016	3.900	-2.229	0.205	-0.021	-1.260	-1.154	0.000
4	A	4	LYS	1	0.850	0.934	4.805	0.798	0.870	-0.001	-0.007	-0.064	0.000
5	A	5	VAL	0	-0.023	-0.025	6.867	0.452	0.452	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.041	0.042	8.282	-0.162	-0.162	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.043	-0.037	9.374	0.103	0.103	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.018	0.008	11.997	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.016	-0.010	14.936	0.055	0.055	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.946	0.968	14.507	0.163	0.163	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.021	0.007	12.833	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.937	0.965	14.820	0.106	0.106	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.883	0.912	12.398	-0.075	-0.075	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.747	-0.848	11.442	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.000	0.013	11.905	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.026	0.006	8.414	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.845	-0.916	7.135	-0.157	-0.157	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.832	-0.878	7.321	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.002	-0.008	6.441	0.014	0.014	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.845	0.892	2.916	-0.985	-0.005	0.098	-0.177	-0.902	0.001
21	A	21	LYS	1	0.832	0.921	2.489	-2.963	-1.785	2.114	-1.139	-2.153	-0.015
22	A	22	TYR	0	-0.070	-0.058	3.168	-1.989	-0.452	0.131	-0.633	-1.035	-0.003
23	A	23	ALA	0	0.000	-0.007	2.706	2.352	3.609	2.917	-1.872	-2.302	-0.012
24	A	24	ASP	-1	-0.843	-0.921	2.342	-11.643	-8.615	4.889	-2.583	-5.334	-0.033
25	A	25	VAL	0	-0.039	-0.027	3.335	1.838	1.605	0.054	0.768	-0.588	0.000
26	A	26	GLU	-1	-0.757	-0.853	5.113	-0.844	-0.791	-0.001	-0.001	-0.052	0.000
27	A	27	ILE	0	-0.035	-0.023	8.450	0.124	0.124	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.002	-0.005	10.901	0.052	0.052	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.024	-0.021	14.322	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.032	-0.018	16.817	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.012	0.040	18.057	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.021	-0.054	20.687	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.025	-0.013	22.651	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.866	-0.934	23.920	-0.162	-0.162	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.829	-0.884	20.345	-0.226	-0.226	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.040	-0.021	17.924	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.808	0.904	19.386	0.131	0.131	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.017	0.027	20.520	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.081	-0.047	15.036	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.014	-0.001	15.317	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.082	0.055	15.942	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.787	0.875	11.560	0.629	0.629	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.058	-0.027	9.706	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.734	-0.867	9.256	-0.553	-0.553	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.027	-0.004	10.686	0.139	0.139	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.020	-0.001	11.522	-0.125	-0.125	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.012	0.012	11.266	0.072	0.072	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.026	0.012	14.481	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.035	0.025	17.691	0.031	0.031	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.068	0.020	20.763	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.024	-0.014	22.744	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.018	0.013	19.396	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.891	0.947	22.596	0.124	0.124	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.019	0.014	19.827	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.035	0.006	23.443	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.960	0.962	25.324	0.091	0.091	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.860	-0.922	26.406	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.000	0.000	21.084	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.005	-0.017	21.038	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.849	-0.895	23.097	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.015	0.013	21.580	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.034	-0.009	18.639	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.884	-0.949	18.461	-0.201	-0.201	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.846	0.936	11.721	0.561	0.561	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.028	0.010	14.163	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.787	0.884	12.025	0.304	0.304	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.013	0.000	12.461	0.034	0.034	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.023	0.010	14.687	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.040	-0.029	15.030	0.053	0.053	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.008	-0.005	16.884	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.048	0.017	16.329	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.064	-0.069	19.489	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.051	0.032	23.305	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.033	-0.009	26.107	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.085	0.027	24.334	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.827	-0.885	25.733	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.078	-0.042	22.339	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.009	-0.001	21.706	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.830	-0.920	25.134	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.013	-0.019	24.864	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.797	-0.853	26.479	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.770	-0.849	25.789	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.009	0.001	22.253	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.019	-0.017	23.264	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.833	0.906	25.412	0.095	0.095	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.804	0.874	22.348	0.138	0.138	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.034	0.018	21.712	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.064	-0.031	17.736	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.007	-0.025	17.414	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.012	0.003	18.134	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.008	0.001	17.285	0.021	0.021	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.816	0.918	19.847	0.037	0.037	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.004	0.004	19.710	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.074	-0.075	22.221	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.014	0.004	24.075	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.053	0.010	24.897	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.000	0.017	24.042	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.015	-0.019	26.858	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.884	-0.920	29.186	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.036	0.024	29.854	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.046	0.027	30.208	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.019	-0.001	32.790	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.866	-0.927	34.729	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.025	0.024	35.088	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.009	-0.034	36.494	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.013	-0.010	38.857	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.032	0.026	40.230	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.003	0.008	39.053	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.004	-0.001	42.425	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.010	-0.008	44.311	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.015	-0.018	44.233	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.002	0.014	46.785	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.057	-0.008	48.533	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.885	0.924	50.271	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.828	0.918	50.807	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.055	0.033	47.987	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.037	0.013	46.376	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.044	0.001	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.036	0.003	51.645	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.828	-0.877	48.727	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.887	0.935	48.144	0.024	0.024	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.010	0.005	52.193	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.014	-0.003	53.675	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.810	0.875	47.778	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.798	0.899	52.856	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.025	0.024	56.849	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.862	-0.924	59.076	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.048	-0.020	59.099	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.832	-0.917	61.657	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.010	-0.001	64.876	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.021	0.010	64.258	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.074	0.029	64.742	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.782	0.876	62.722	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.019	0.005	59.238	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.059	-0.045	60.510	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.061	-0.033	64.081	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.015	0.033	64.763	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.037	-0.016	56.066	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.882	0.939	57.409	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.878	0.904	59.219	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.012	0.022	55.088	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.770	-0.832	55.497	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.001	-0.008	53.872	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.072	0.035	46.504	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.041	0.025	51.194	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.006	-0.009	52.949	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.792	0.909	51.312	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.815	0.894	50.785	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.027	0.007	44.856	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.086	0.034	45.839	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.019	-0.016	39.062	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.040	0.024	40.901	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.075	0.029	36.803	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.015	0.012	35.975	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.008	-0.008	32.055	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.028	-0.021	28.661	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.093	0.048	30.120	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.058	0.032	32.749	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.937	0.955	32.153	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.013	0.021	32.794	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.003	0.010	34.929	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.008	-0.014	38.042	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.850	0.891	32.677	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.779	0.874	33.727	0.017	0.017	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.008	0.001	40.390	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.024	0.002	42.521	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.010	0.003	43.659	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.019	-0.005	43.516	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.009	0.005	48.329	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.035	-0.005	46.211	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.882	0.934	49.295	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.022	0.021	42.628	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.011	-0.008	46.179	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.080	-0.066	39.245	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	TRP	0	0.082	0.042	39.851	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.049	-0.070	36.425	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.854	0.931	35.995	0.042	0.042	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.091	0.063	31.802	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.906	0.931	36.174	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.840	0.920	33.330	0.023	0.023	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.097	0.053	37.840	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.006	-0.014	34.237	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.005	-0.016	35.683	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.746	-0.812	38.897	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.932	0.970	40.232	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.909	-0.935	36.889	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.026	0.001	37.882	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.912	0.956	42.408	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.027	0.035	42.577	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.896	0.906	44.539	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.042	-0.043	41.955	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.072	0.014	45.018	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.795	-0.869	45.711	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.002	-0.007	43.220	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.718	-0.847	46.509	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.777	-0.866	50.143	-0.012	-0.012	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.069	-0.017	44.710	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.002	0.007	46.727	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.820	-0.901	50.090	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.798	0.884	52.688	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.041	-0.038	49.200	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.822	-0.879	51.387	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.004	0.000	46.685	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.015	0.012	44.811	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.004	-0.011	39.984	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.032	-0.006	39.761	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.033	0.000	35.358	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.048	-0.021	34.577	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.011	0.022	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.034	0.023	32.620	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.030	-0.029	32.122	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.901	0.898	33.957	0.067	0.067	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.807	-0.872	36.937	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.107	-0.076	35.929	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.014	-0.016	38.649	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.043	-0.030	39.963	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.012	-0.001	40.747	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.044	-0.029	43.362	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.075	0.035	45.987	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.781	-0.898	48.110	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.855	-0.895	51.745	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.743	0.832	45.353	0.030	0.030	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.017	-0.011	49.589	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.809	0.885	51.658	0.025	0.025	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.811	0.908	51.865	0.022	0.022	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.045	-0.029	48.322	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.782	-0.865	53.004	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.036	-0.018	56.448	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.741	0.877	52.177	0.017	0.017	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.019	-0.046	49.646	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.009	0.001	45.008	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.004	-0.010	41.318	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.017	-0.028	38.804	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.030	0.016	34.440	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.016	0.033	34.062	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.811	0.854	29.033	0.074	0.074	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.069	0.058	35.976	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.050	0.023	37.418	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.060	-0.010	36.538	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.064	-0.048	40.215	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.766	-0.871	43.535	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.763	-0.876	42.124	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.812	0.923	45.778	0.034	0.034	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.065	0.024	49.091	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.005	-0.004	46.683	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.056	-0.051	48.322	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.778	-0.879	50.692	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.016	0.008	52.876	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.037	-0.012	50.403	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.739	0.850	53.818	0.029	0.029	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.045	-0.022	56.381	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.023	-0.003	57.569	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.808	0.903	56.892	0.020	0.020	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.015	0.001	49.401	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.817	0.910	54.073	0.015	0.015	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.011	-0.012	51.169	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.014	0.001	42.607	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.013	-0.012	43.635	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.022	-0.032	40.021	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.754	-0.830	34.433	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.042	0.000	34.331	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.003	-0.016	37.183	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.847	-0.909	37.587	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.924	0.965	38.097	0.053	0.053	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.813	-0.865	33.852	-0.065	-0.065	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.028	-0.026	34.279	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.015	-0.001	36.599	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.933	0.963	36.814	0.059	0.059	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.943	-0.960	42.430	-0.040	-0.040	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.008	-0.019	43.847	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.740	-0.849	47.121	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.011	-0.004	45.857	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.002	-0.007	43.378	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.795	0.902	48.951	0.028	0.028	0.000	0.000	0.000	0.000
275	A	275	TYR	0	0.035	0.022	51.505	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.803	-0.907	50.420	-0.022	-0.022	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.015	0.005	50.999	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.769	-0.886	52.312	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.017	-0.008	47.413	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.036	-0.014	43.471	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.006	0.008	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.040	-0.048	37.627	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.024	-0.018	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	HIS	0	-0.063	-0.041	31.248	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.003	-0.019	31.534	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.025	0.006	32.290	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.003	-0.008	28.872	0.003	0.003	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.073	-0.026	27.886	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.040	0.026	28.551	0.005	0.005	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.002	-0.003	26.783	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.812	-0.918	25.072	-0.032	-0.032	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.000	-0.002	24.359	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.075	-0.059	23.228	-0.019	-0.019	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.981	-0.982	20.169	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.772	-0.880	19.471	-0.053	-0.053	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.031	-0.008	19.238	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.033	0.017	16.282	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.010	-0.008	14.285	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.842	0.893	15.072	0.025	0.025	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.018	0.019	16.075	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.003	0.013	10.059	-0.025	-0.025	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.847	-0.907	11.812	0.033	0.033	0.000	0.000	0.000	0.000
303	A	303	ASN	0	0.000	-0.018	13.738	0.062	0.062	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.007	0.004	8.946	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.008	-0.015	7.023	0.041	0.041	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.796	0.891	10.642	0.076	0.076	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.052	0.027	14.014	0.044	0.044	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.001	0.011	8.203	0.013	0.013	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.851	0.937	9.782	-0.226	-0.226	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.018	-0.006	12.028	0.007	0.007	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.885	-0.941	14.520	0.203	0.203	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.032	-0.001	17.034	-0.023	-0.023	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.013	0.005	17.524	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.822	-0.902	19.825	0.006	0.006	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.787	-0.869	21.214	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.044	-0.007	20.089	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.042	-0.034	22.238	0.008	0.008	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.024	-0.013	22.822	0.007	0.007	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.882	0.923	24.890	0.016	0.016	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.794	-0.908	25.941	-0.045	-0.045	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.038	-0.006	21.772	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.055	-0.017	22.406	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.910	-0.962	24.521	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.098	-0.030	25.298	0.000	0.000	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.837	0.905	18.100	0.109	0.109	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.057	0.060	21.464	0.002	0.002	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.001	0.003	17.308	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.905	-0.946	17.369	0.081	0.081	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.008	-0.015	17.160	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.054	-0.026	14.702	-0.036	-0.036	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.906	0.963	12.972	-0.359	-0.359	0.000	0.000	0.000	0.000
332	A	332	MET	0	-0.030	0.014	8.386	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.019	0.003	5.160	-0.089	-0.024	-0.001	-0.003	-0.061	0.000

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