FMO DATABASE

FMODB ID: 1NY7Z

Calculation Name: 4OB9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OB9

Chain ID: B

ChEMBL ID:

UniProt ID: D0C7F3

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4148475.860454
FMO2-HF: Nuclear repulsion	4031316.977958
FMO2-HF: Total energy	-117158.882495
FMO2-MP2: Total energy	-117498.911894

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-0.27	2.621	-0.019	-1.637	-1.235	0.002

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.003

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	B	3	GLY	0	0.037	0.030	3.886	-0.852	2.039	-0.019	-1.637	-1.235	0.002
4	B	4	ASN	0	-0.059	-0.038	6.798	0.195	0.195	0.000	0.000	0.000	0.000
5	B	5	SER	0	-0.005	-0.017	8.506	0.172	0.172	0.000	0.000	0.000	0.000
6	B	6	ILE	0	0.001	0.008	11.730	-0.004	-0.004	0.000	0.000	0.000	0.000
7	B	7	GLY	0	0.063	0.042	14.902	0.018	0.018	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.060	-0.029	17.819	0.032	0.032	0.000	0.000	0.000	0.000
9	B	9	LEU	0	-0.036	-0.026	20.530	0.020	0.020	0.000	0.000	0.000	0.000
10	B	10	PHE	0	-0.013	-0.001	21.766	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	11	ARG	1	0.868	0.940	13.853	0.071	0.071	0.000	0.000	0.000	0.000
12	B	12	VAL	0	0.028	0.016	15.418	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.002	0.004	11.493	-0.031	-0.031	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.033	-0.012	10.606	-0.044	-0.044	0.000	0.000	0.000	0.000
15	B	15	CYS	0	-0.033	-0.013	8.501	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.091	0.064	8.573	0.102	0.102	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.897	-0.956	7.392	-0.819	-0.819	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.007	-0.020	9.850	0.154	0.154	0.000	0.000	0.000	0.000
19	B	19	HIS	0	-0.001	0.001	8.353	0.030	0.030	0.000	0.000	0.000	0.000
20	B	20	GLY	0	0.046	0.041	12.410	0.070	0.070	0.000	0.000	0.000	0.000
21	B	21	VAL	0	-0.007	-0.015	13.086	0.011	0.011	0.000	0.000	0.000	0.000
22	B	22	GLY	0	0.005	-0.005	14.458	0.030	0.030	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.064	-0.009	12.871	-0.071	-0.071	0.000	0.000	0.000	0.000
24	B	24	MET	0	0.006	-0.015	13.016	0.084	0.084	0.000	0.000	0.000	0.000
25	B	25	ALA	0	-0.020	-0.021	13.250	-0.104	-0.104	0.000	0.000	0.000	0.000
26	B	26	ILE	0	0.010	0.017	15.403	0.051	0.051	0.000	0.000	0.000	0.000
27	B	27	VAL	0	-0.007	0.002	17.182	-0.037	-0.037	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.846	-0.931	18.831	-0.062	-0.062	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.024	0.003	21.905	-0.011	-0.011	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.033	-0.019	24.617	0.004	0.004	0.000	0.000	0.000	0.000
31	B	31	PRO	0	-0.020	-0.003	27.095	0.009	0.009	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.006	0.013	30.758	-0.007	-0.007	0.000	0.000	0.000	0.000
33	B	33	GLY	0	-0.020	-0.015	32.711	0.001	0.001	0.000	0.000	0.000	0.000
34	B	34	LEU	0	-0.023	0.006	29.652	0.000	0.000	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.038	0.021	32.720	0.000	0.000	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.038	-0.023	26.421	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	37	THR	0	0.027	0.004	30.090	0.006	0.006	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.756	-0.894	26.223	-0.131	-0.131	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.913	-0.949	27.720	-0.118	-0.118	0.000	0.000	0.000	0.000
40	B	40	ASP	-1	-0.882	-0.939	29.209	-0.122	-0.122	0.000	0.000	0.000	0.000
41	B	41	LEU	0	0.004	0.021	23.152	-0.012	-0.012	0.000	0.000	0.000	0.000
42	B	42	GLN	0	0.054	0.004	24.839	-0.027	-0.027	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.830	0.917	26.939	0.121	0.121	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.764	-0.864	25.494	-0.220	-0.220	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.032	-0.013	20.536	-0.025	-0.025	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.809	-0.910	23.591	-0.217	-0.217	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.799	0.872	26.292	0.196	0.196	0.000	0.000	0.000	0.000
48	B	48	ARG	1	0.780	0.885	18.541	0.359	0.359	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.757	0.886	24.032	0.189	0.189	0.000	0.000	0.000	0.000
50	B	50	PRO	0	0.062	0.035	26.264	0.012	0.012	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.008	-0.006	29.969	0.011	0.011	0.000	0.000	0.000	0.000
52	B	52	THR	0	0.037	0.019	30.424	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	53	SER	0	0.032	-0.016	31.051	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.917	0.959	32.070	0.113	0.113	0.000	0.000	0.000	0.000
55	B	55	PHE	0	-0.044	-0.006	26.613	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.010	-0.002	28.357	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	57	THR	0	0.007	-0.016	30.446	0.003	0.003	0.000	0.000	0.000	0.000
58	B	58	GLN	0	0.014	0.022	31.873	0.005	0.005	0.000	0.000	0.000	0.000
59	B	59	ARG	1	0.817	0.903	25.575	0.154	0.154	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.940	0.976	25.118	0.172	0.172	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.753	-0.852	28.599	-0.135	-0.135	0.000	0.000	0.000	0.000
62	B	62	PRO	0	-0.064	-0.031	24.225	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.839	-0.914	20.291	-0.237	-0.237	0.000	0.000	0.000	0.000
64	B	64	GLN	0	-0.019	-0.007	22.532	-0.022	-0.022	0.000	0.000	0.000	0.000
65	B	65	VAL	0	-0.017	-0.017	21.117	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	66	GLU	-1	-0.856	-0.914	22.319	-0.108	-0.108	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.018	-0.018	22.398	-0.019	-0.019	0.000	0.000	0.000	0.000
68	B	68	ILE	0	-0.046	-0.018	21.339	0.014	0.014	0.000	0.000	0.000	0.000
69	B	69	SER	0	-0.019	-0.029	23.234	0.014	0.014	0.000	0.000	0.000	0.000
70	B	70	GLY	0	0.030	0.014	25.124	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	71	VAL	0	-0.003	0.002	26.709	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	72	PHE	0	0.005	0.002	29.695	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.896	-0.936	33.121	-0.042	-0.042	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.041	0.020	33.449	0.001	0.001	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.842	0.918	33.800	0.046	0.046	0.000	0.000	0.000	0.000
76	B	76	THR	0	0.014	-0.006	28.634	0.003	0.003	0.000	0.000	0.000	0.000
77	B	77	THR	0	0.004	-0.015	29.210	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.032	0.001	29.153	0.008	0.008	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.027	-0.011	26.564	0.004	0.004	0.000	0.000	0.000	0.000
80	B	80	PRO	0	0.020	0.001	21.288	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	81	ILE	0	0.015	0.021	22.749	0.006	0.006	0.000	0.000	0.000	0.000
82	B	82	GLY	0	-0.005	0.018	19.594	-0.022	-0.022	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.020	-0.018	18.571	0.004	0.004	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.015	-0.010	17.451	-0.024	-0.024	0.000	0.000	0.000	0.000
85	B	85	ILE	0	0.020	0.015	17.777	0.003	0.003	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.883	0.924	17.776	0.109	0.109	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.002	-0.011	14.281	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	88	THR	0	-0.057	-0.024	18.844	0.030	0.030	0.000	0.000	0.000	0.000
89	B	89	ASP	-1	-0.882	-0.932	18.695	-0.246	-0.246	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.021	-0.001	21.105	0.026	0.026	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.952	0.977	23.138	0.098	0.098	0.000	0.000	0.000	0.000
92	B	122	GLY	0	0.044	0.011	20.571	0.002	0.002	0.000	0.000	0.000	0.000
93	B	123	GLY	0	0.017	0.012	17.345	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	124	GLY	0	-0.014	-0.001	16.413	-0.031	-0.031	0.000	0.000	0.000	0.000
95	B	125	ARG	1	0.943	0.956	12.632	0.380	0.380	0.000	0.000	0.000	0.000
96	B	126	SER	0	0.013	0.001	15.802	0.005	0.005	0.000	0.000	0.000	0.000
97	B	127	SER	0	0.023	-0.006	12.713	0.037	0.037	0.000	0.000	0.000	0.000
98	B	128	ALA	0	0.005	0.011	14.830	-0.023	-0.023	0.000	0.000	0.000	0.000
99	B	129	ARG	1	0.769	0.858	14.845	0.370	0.370	0.000	0.000	0.000	0.000
100	B	130	GLU	-1	-0.799	-0.876	9.989	-0.992	-0.992	0.000	0.000	0.000	0.000
101	B	131	THR	0	0.000	-0.002	12.549	-0.052	-0.052	0.000	0.000	0.000	0.000
102	B	132	ALA	0	-0.027	-0.005	15.589	0.046	0.046	0.000	0.000	0.000	0.000
103	B	133	MET	0	0.032	0.018	14.437	0.046	0.046	0.000	0.000	0.000	0.000
104	B	134	ARG	1	0.845	0.922	12.486	0.951	0.951	0.000	0.000	0.000	0.000
105	B	135	VAL	0	0.030	0.010	17.059	0.043	0.043	0.000	0.000	0.000	0.000
106	B	136	ALA	0	-0.014	0.004	19.538	0.035	0.035	0.000	0.000	0.000	0.000
107	B	137	ALA	0	0.051	0.018	18.764	0.032	0.032	0.000	0.000	0.000	0.000
108	B	138	GLY	0	0.013	0.002	20.716	0.027	0.027	0.000	0.000	0.000	0.000
109	B	139	ALA	0	-0.016	-0.003	22.799	0.024	0.024	0.000	0.000	0.000	0.000
110	B	140	ILE	0	0.005	0.004	22.611	0.020	0.020	0.000	0.000	0.000	0.000
111	B	141	ALA	0	-0.018	0.000	24.146	0.018	0.018	0.000	0.000	0.000	0.000
112	B	142	LYS	1	0.813	0.875	26.079	0.226	0.226	0.000	0.000	0.000	0.000
113	B	143	LYS	1	0.834	0.936	28.593	0.119	0.119	0.000	0.000	0.000	0.000
114	B	144	TYR	0	0.063	0.016	29.395	0.012	0.012	0.000	0.000	0.000	0.000
115	B	145	LEU	0	0.009	-0.010	28.216	0.010	0.010	0.000	0.000	0.000	0.000
116	B	146	ALA	0	-0.012	0.004	31.947	0.008	0.008	0.000	0.000	0.000	0.000
117	B	147	GLU	-1	-0.907	-0.972	34.221	-0.083	-0.083	0.000	0.000	0.000	0.000
118	B	148	LYS	1	0.875	0.955	34.364	0.065	0.065	0.000	0.000	0.000	0.000
119	B	149	PHE	0	-0.030	-0.032	33.199	0.007	0.007	0.000	0.000	0.000	0.000
120	B	150	GLY	0	0.059	0.043	37.324	0.002	0.002	0.000	0.000	0.000	0.000
121	B	151	VAL	0	-0.082	-0.032	31.898	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	152	LEU	0	-0.013	-0.007	33.709	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	153	ILE	0	-0.027	-0.007	27.546	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	154	ARG	1	0.834	0.918	30.402	0.110	0.110	0.000	0.000	0.000	0.000
125	B	155	GLY	0	-0.002	-0.007	28.752	0.001	0.001	0.000	0.000	0.000	0.000
126	B	156	HIS	0	-0.039	-0.033	29.829	0.002	0.002	0.000	0.000	0.000	0.000
127	B	157	VAL	0	-0.040	-0.025	28.353	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	158	THR	0	-0.017	-0.015	30.939	0.011	0.011	0.000	0.000	0.000	0.000
129	B	159	GLN	0	-0.007	-0.006	31.249	0.008	0.008	0.000	0.000	0.000	0.000
130	B	160	ILE	0	0.010	-0.004	29.780	-0.020	-0.020	0.000	0.000	0.000	0.000
131	B	161	GLY	0	-0.002	-0.014	30.192	0.010	0.010	0.000	0.000	0.000	0.000
132	B	162	ASN	0	-0.044	-0.017	31.614	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	163	GLU	-1	-0.791	-0.878	34.757	-0.095	-0.095	0.000	0.000	0.000	0.000
134	B	164	VAL	0	-0.034	-0.023	34.843	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	165	ALA	0	0.003	0.006	36.246	0.005	0.005	0.000	0.000	0.000	0.000
136	B	166	GLU	-1	-0.905	-0.946	37.948	-0.088	-0.088	0.000	0.000	0.000	0.000
137	B	167	LYS	1	0.891	0.945	40.820	0.081	0.081	0.000	0.000	0.000	0.000
138	B	168	LEU	0	-0.010	-0.011	36.415	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	169	ASP	-1	-0.816	-0.886	39.685	-0.085	-0.085	0.000	0.000	0.000	0.000
140	B	170	TRP	0	0.013	-0.021	32.837	-0.007	-0.007	0.000	0.000	0.000	0.000
141	B	171	ASN	0	-0.095	-0.063	38.124	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	172	GLU	-1	-0.799	-0.884	38.645	-0.106	-0.106	0.000	0.000	0.000	0.000
143	B	173	VAL	0	-0.037	-0.006	33.671	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	174	PRO	0	-0.060	-0.037	34.145	-0.010	-0.010	0.000	0.000	0.000	0.000
145	B	175	ASN	0	-0.050	-0.028	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	176	ASN	0	0.001	-0.004	34.694	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	177	PRO	0	-0.040	-0.024	31.719	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	178	PHE	0	-0.031	-0.034	30.488	-0.016	-0.016	0.000	0.000	0.000	0.000
149	B	179	PHE	0	-0.036	-0.010	27.178	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	180	CYS	0	-0.020	0.028	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	181	GLY	0	0.065	0.025	34.716	0.003	0.003	0.000	0.000	0.000	0.000
152	B	182	ASP	-1	-0.749	-0.901	37.138	-0.089	-0.089	0.000	0.000	0.000	0.000
153	B	183	VAL	0	0.072	0.021	39.683	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	184	ASP	-1	-0.903	-0.947	41.796	-0.079	-0.079	0.000	0.000	0.000	0.000
155	B	185	ALA	0	-0.016	-0.009	38.508	0.001	0.001	0.000	0.000	0.000	0.000
156	B	186	VAL	0	-0.040	-0.007	37.149	-0.005	-0.005	0.000	0.000	0.000	0.000
157	B	187	PRO	0	0.038	0.014	38.094	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	188	ARG	1	0.754	0.856	39.599	0.096	0.096	0.000	0.000	0.000	0.000
159	B	189	PHE	0	-0.011	-0.015	33.750	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	190	GLU	-1	-0.951	-0.973	35.030	-0.115	-0.115	0.000	0.000	0.000	0.000
161	B	191	ALA	0	0.012	0.019	36.599	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	192	LEU	0	0.000	0.009	33.773	0.000	0.000	0.000	0.000	0.000	0.000
163	B	193	VAL	0	-0.004	-0.017	31.028	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	194	THR	0	-0.059	-0.043	33.164	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	195	SER	0	0.051	0.022	35.598	0.002	0.002	0.000	0.000	0.000	0.000
166	B	196	LEU	0	-0.032	-0.015	30.658	0.000	0.000	0.000	0.000	0.000	0.000
167	B	197	ARG	1	0.917	0.946	31.358	0.119	0.119	0.000	0.000	0.000	0.000
168	B	198	GLU	-1	-0.998	-0.985	32.367	-0.098	-0.098	0.000	0.000	0.000	0.000
169	B	199	GLN	0	-0.064	-0.030	33.942	0.006	0.006	0.000	0.000	0.000	0.000
170	B	200	GLY	0	-0.033	0.002	30.501	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	201	THR	0	-0.065	-0.035	28.696	-0.005	-0.005	0.000	0.000	0.000	0.000
172	B	202	SER	0	-0.044	-0.054	24.425	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	203	CYS	0	0.001	-0.004	27.278	0.009	0.009	0.000	0.000	0.000	0.000
174	B	204	GLY	0	0.001	0.003	25.362	-0.017	-0.017	0.000	0.000	0.000	0.000
175	B	205	ALA	0	0.016	-0.005	25.954	0.015	0.015	0.000	0.000	0.000	0.000
176	B	206	LYS	1	0.898	0.958	26.580	0.136	0.136	0.000	0.000	0.000	0.000
177	B	207	LEU	0	-0.023	0.003	24.638	0.008	0.008	0.000	0.000	0.000	0.000
178	B	208	GLU	-1	-0.790	-0.878	28.391	-0.128	-0.128	0.000	0.000	0.000	0.000
179	B	209	ILE	0	-0.042	-0.039	25.898	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	210	LEU	0	0.009	0.018	29.389	0.004	0.004	0.000	0.000	0.000	0.000
181	B	211	ALA	0	0.003	-0.006	29.962	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	212	GLU	-1	-0.842	-0.914	32.043	-0.095	-0.095	0.000	0.000	0.000	0.000
183	B	213	LYS	1	0.841	0.886	35.285	0.068	0.068	0.000	0.000	0.000	0.000
184	B	214	VAL	0	-0.015	0.009	32.065	0.002	0.002	0.000	0.000	0.000	0.000
185	B	215	PRO	0	0.015	0.015	34.568	0.004	0.004	0.000	0.000	0.000	0.000
186	B	216	VAL	0	0.003	0.019	35.170	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	217	GLY	0	0.007	0.006	35.153	0.003	0.003	0.000	0.000	0.000	0.000
188	B	218	TRP	0	-0.008	0.002	30.132	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	219	GLY	0	0.062	0.012	27.895	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	220	GLU	-1	-0.839	-0.915	26.148	-0.029	-0.029	0.000	0.000	0.000	0.000
191	B	221	PRO	0	-0.027	-0.007	26.929	0.002	0.002	0.000	0.000	0.000	0.000
192	B	222	VAL	0	-0.030	-0.015	27.379	0.006	0.006	0.000	0.000	0.000	0.000
193	B	223	PHE	0	-0.023	-0.025	22.820	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	224	ASP	-1	-0.768	-0.846	21.626	-0.071	-0.071	0.000	0.000	0.000	0.000
195	B	225	ARG	1	0.814	0.919	23.852	0.071	0.071	0.000	0.000	0.000	0.000
196	B	226	LEU	0	0.043	0.009	25.217	-0.016	-0.016	0.000	0.000	0.000	0.000
197	B	227	ASP	-1	-0.809	-0.914	25.822	-0.115	-0.115	0.000	0.000	0.000	0.000
198	B	228	ALA	0	0.003	0.006	22.743	-0.020	-0.020	0.000	0.000	0.000	0.000
199	B	229	ASP	-1	-0.808	-0.904	20.882	-0.170	-0.170	0.000	0.000	0.000	0.000
200	B	230	ILE	0	-0.024	-0.011	20.814	-0.043	-0.043	0.000	0.000	0.000	0.000
201	B	231	ALA	0	-0.004	-0.005	21.812	-0.034	-0.034	0.000	0.000	0.000	0.000
202	B	232	HIS	0	-0.006	-0.005	13.653	-0.042	-0.042	0.000	0.000	0.000	0.000
203	B	233	ALA	0	0.028	0.011	16.905	-0.074	-0.074	0.000	0.000	0.000	0.000
204	B	234	MET	0	-0.019	0.000	17.549	-0.079	-0.079	0.000	0.000	0.000	0.000
205	B	235	MET	0	-0.025	-0.003	15.817	-0.034	-0.034	0.000	0.000	0.000	0.000
206	B	236	SER	0	-0.044	-0.021	13.384	-0.094	-0.094	0.000	0.000	0.000	0.000
207	B	237	ILE	0	-0.018	-0.004	13.739	-0.118	-0.118	0.000	0.000	0.000	0.000
208	B	238	ASN	0	-0.005	-0.019	11.631	-0.066	-0.066	0.000	0.000	0.000	0.000
209	B	239	ALA	0	-0.015	-0.004	14.689	0.017	0.017	0.000	0.000	0.000	0.000
210	B	240	VAL	0	0.022	0.021	18.108	0.054	0.054	0.000	0.000	0.000	0.000
211	B	241	LYS	1	0.824	0.887	16.598	0.388	0.388	0.000	0.000	0.000	0.000
212	B	242	GLY	0	0.041	0.033	20.863	0.022	0.022	0.000	0.000	0.000	0.000
213	B	243	VAL	0	-0.018	-0.011	21.308	-0.016	-0.016	0.000	0.000	0.000	0.000
214	B	244	GLU	-1	-0.827	-0.887	24.379	-0.134	-0.134	0.000	0.000	0.000	0.000
215	B	245	ILE	0	0.027	-0.004	26.508	-0.010	-0.010	0.000	0.000	0.000	0.000
216	B	246	GLY	0	0.038	0.025	30.456	0.008	0.008	0.000	0.000	0.000	0.000
217	B	247	ASP	-1	-0.835	-0.896	33.917	-0.091	-0.091	0.000	0.000	0.000	0.000
218	B	248	GLY	0	-0.039	-0.014	31.729	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	249	PHE	0	-0.028	-0.044	26.796	0.007	0.007	0.000	0.000	0.000	0.000
220	B	250	ALA	0	-0.018	0.004	32.477	0.007	0.007	0.000	0.000	0.000	0.000
221	B	251	VAL	0	0.020	0.012	35.134	0.007	0.007	0.000	0.000	0.000	0.000
222	B	252	ALA	0	-0.053	-0.024	34.390	0.006	0.006	0.000	0.000	0.000	0.000
223	B	253	GLY	0	-0.040	-0.013	36.511	0.004	0.004	0.000	0.000	0.000	0.000
224	B	254	GLN	0	-0.079	-0.042	39.747	0.003	0.003	0.000	0.000	0.000	0.000
225	B	255	PHE	0	0.001	-0.012	41.752	0.003	0.003	0.000	0.000	0.000	0.000
226	B	256	GLY	0	-0.010	-0.001	44.220	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	257	HIS	0	-0.075	-0.043	45.079	0.004	0.004	0.000	0.000	0.000	0.000
228	B	258	GLU	-1	-0.869	-0.937	43.033	-0.059	-0.059	0.000	0.000	0.000	0.000
229	B	259	THR	0	0.014	-0.005	46.232	0.001	0.001	0.000	0.000	0.000	0.000
230	B	260	ARG	1	0.872	0.953	48.957	0.027	0.027	0.000	0.000	0.000	0.000
231	B	261	ASP	-1	-0.953	-0.981	52.030	-0.030	-0.030	0.000	0.000	0.000	0.000
232	B	262	GLU	-1	-0.753	-0.868	52.111	-0.042	-0.042	0.000	0.000	0.000	0.000
233	B	263	LEU	0	-0.021	-0.008	55.354	0.002	0.002	0.000	0.000	0.000	0.000
234	B	264	THR	0	-0.020	-0.030	57.154	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	265	SER	0	-0.085	-0.046	57.648	0.001	0.001	0.000	0.000	0.000	0.000
236	B	266	HIS	0	-0.081	-0.036	50.310	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	267	GLY	0	0.070	0.021	50.754	0.002	0.002	0.000	0.000	0.000	0.000
238	B	268	PHE	0	0.009	0.028	45.709	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	269	LEU	0	-0.048	-0.023	44.265	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	270	ALA	0	0.024	0.013	43.332	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	271	ASN	0	-0.058	-0.035	37.204	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	272	HIS	0	0.042	0.016	38.215	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	273	ALA	0	-0.003	-0.001	36.047	-0.005	-0.005	0.000	0.000	0.000	0.000
244	B	274	GLY	0	0.021	0.001	33.995	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	275	GLY	0	0.019	0.014	33.383	-0.008	-0.008	0.000	0.000	0.000	0.000
246	B	276	ILE	0	-0.085	-0.038	29.259	0.001	0.001	0.000	0.000	0.000	0.000
247	B	277	LEU	0	0.070	0.036	33.406	0.002	0.002	0.000	0.000	0.000	0.000
248	B	278	GLY	0	-0.014	-0.014	34.350	0.001	0.001	0.000	0.000	0.000	0.000
249	B	279	GLY	0	-0.014	-0.004	30.194	0.004	0.004	0.000	0.000	0.000	0.000
250	B	280	ILE	0	-0.006	-0.002	29.869	-0.004	-0.004	0.000	0.000	0.000	0.000
251	B	281	SER	0	0.025	-0.009	32.228	0.000	0.000	0.000	0.000	0.000	0.000
252	B	282	SER	0	-0.007	-0.015	33.586	0.009	0.009	0.000	0.000	0.000	0.000
253	B	283	GLY	0	-0.024	0.005	36.787	0.005	0.005	0.000	0.000	0.000	0.000
254	B	284	GLN	0	-0.020	-0.014	38.270	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	285	THR	0	-0.009	-0.005	36.407	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	286	ILE	0	0.012	0.014	29.984	0.001	0.001	0.000	0.000	0.000	0.000
257	B	287	ARG	1	0.867	0.936	32.509	0.103	0.103	0.000	0.000	0.000	0.000
258	B	288	VAL	0	0.030	0.010	25.779	0.001	0.001	0.000	0.000	0.000	0.000
259	B	289	ALA	0	0.005	0.010	28.347	0.000	0.000	0.000	0.000	0.000	0.000
260	B	290	ILE	0	0.006	-0.007	22.329	-0.011	-0.011	0.000	0.000	0.000	0.000
261	B	291	ALA	0	0.037	0.033	24.363	0.010	0.010	0.000	0.000	0.000	0.000
262	B	292	LEU	0	-0.031	-0.013	21.064	-0.032	-0.032	0.000	0.000	0.000	0.000
263	B	293	LYS	1	0.915	0.955	17.930	0.408	0.408	0.000	0.000	0.000	0.000
264	B	294	PRO	0	0.048	0.022	22.372	-0.018	-0.018	0.000	0.000	0.000	0.000
265	B	295	THR	0	-0.068	-0.032	18.702	-0.046	-0.046	0.000	0.000	0.000	0.000
266	B	296	ALA	0	0.015	0.025	19.632	0.022	0.022	0.000	0.000	0.000	0.000
267	B	317	LYS	1	1.010	1.003	23.947	0.179	0.179	0.000	0.000	0.000	0.000
268	B	318	GLY	0	0.022	-0.002	29.151	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	319	ARG	1	0.801	0.900	20.324	0.277	0.277	0.000	0.000	0.000	0.000
270	B	320	HIS	0	0.083	0.034	27.029	0.007	0.007	0.000	0.000	0.000	0.000
271	B	321	ASP	-1	-0.778	-0.888	23.115	-0.261	-0.261	0.000	0.000	0.000	0.000
272	B	322	PRO	0	0.023	0.047	25.720	-0.011	-0.011	0.000	0.000	0.000	0.000
273	B	323	CYS	0	0.027	0.018	26.155	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	324	VAL	0	-0.010	-0.018	20.269	0.002	0.002	0.000	0.000	0.000	0.000
275	B	325	GLY	0	0.040	0.015	22.779	-0.014	-0.014	0.000	0.000	0.000	0.000
276	B	326	VAL	0	0.090	0.052	23.771	-0.010	-0.010	0.000	0.000	0.000	0.000
277	B	327	ARG	1	0.822	0.924	22.518	0.249	0.249	0.000	0.000	0.000	0.000
278	B	328	ALA	0	-0.023	-0.011	20.892	-0.018	-0.018	0.000	0.000	0.000	0.000
279	B	329	THR	0	0.014	0.010	22.007	-0.008	-0.008	0.000	0.000	0.000	0.000
280	B	330	PRO	0	0.013	0.008	23.512	0.001	0.001	0.000	0.000	0.000	0.000
281	B	331	ILE	0	-0.010	-0.003	16.453	-0.004	-0.004	0.000	0.000	0.000	0.000
282	B	332	ALA	0	0.017	0.003	21.016	-0.011	-0.011	0.000	0.000	0.000	0.000
283	B	333	GLU	-1	-0.722	-0.828	22.791	-0.189	-0.189	0.000	0.000	0.000	0.000
284	B	334	ALA	0	-0.037	-0.011	21.065	0.013	0.013	0.000	0.000	0.000	0.000
285	B	335	MET	0	-0.023	-0.011	17.299	-0.009	-0.009	0.000	0.000	0.000	0.000
286	B	336	LEU	0	0.022	0.019	21.073	0.016	0.016	0.000	0.000	0.000	0.000
287	B	337	ALA	0	0.023	0.002	24.615	0.019	0.019	0.000	0.000	0.000	0.000
288	B	338	ILE	0	-0.022	-0.016	18.499	0.016	0.016	0.000	0.000	0.000	0.000
289	B	339	VAL	0	-0.005	0.002	21.223	0.020	0.020	0.000	0.000	0.000	0.000
290	B	340	LEU	0	0.016	0.001	23.186	0.023	0.023	0.000	0.000	0.000	0.000
291	B	341	MET	0	-0.005	0.019	24.709	0.021	0.021	0.000	0.000	0.000	0.000
292	B	342	ASP	-1	-0.760	-0.875	22.210	-0.096	-0.096	0.000	0.000	0.000	0.000
293	B	343	HIS	0	0.001	-0.020	23.429	0.028	0.028	0.000	0.000	0.000	0.000
294	B	344	PHE	0	-0.007	0.004	26.977	0.015	0.015	0.000	0.000	0.000	0.000
295	B	345	LEU	0	-0.064	-0.033	25.233	0.013	0.013	0.000	0.000	0.000	0.000
296	B	346	ARG	1	0.735	0.843	21.479	0.090	0.090	0.000	0.000	0.000	0.000
297	B	347	HIS	0	0.001	-0.008	28.172	0.011	0.011	0.000	0.000	0.000	0.000
298	B	348	ARG	1	0.907	0.962	30.158	0.055	0.055	0.000	0.000	0.000	0.000
299	B	349	ALA	0	-0.043	-0.016	29.630	0.005	0.005	0.000	0.000	0.000	0.000
300	B	350	GLN	0	-0.048	-0.033	28.844	0.011	0.011	0.000	0.000	0.000	0.000
301	B	351	ASN	0	-0.080	-0.034	33.296	0.004	0.004	0.000	0.000	0.000	0.000
302	B	352	ALA	0	-0.043	-0.019	36.653	0.001	0.001	0.000	0.000	0.000	0.000
303	B	353	ASP	-1	-0.880	-0.938	38.888	-0.023	-0.023	0.000	0.000	0.000	0.000
304	B	354	VAL	0	-0.064	-0.033	38.425	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	355	VAL	0	0.009	-0.003	41.020	0.002	0.002	0.000	0.000	0.000	0.000
306	B	356	PRO	0	-0.064	-0.023	43.092	0.000	0.000	0.000	0.000	0.000	0.000
307	B	357	PRO	0	0.012	0.024	42.000	0.000	0.000	0.000	0.000	0.000	0.000
308	B	358	PHE	0	-0.008	-0.026	40.445	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	359	ALA	0	0.043	0.030	45.155	0.003	0.003	0.000	0.000	0.000	0.000
310	B	360	PRO	0	0.000	-0.024	47.421	0.001	0.001	0.000	0.000	0.000	0.000
311	B	361	ILE	0	0.004	-0.010	45.685	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	362	GLU	-1	-0.827	-0.871	43.559	-0.065	-0.065	0.000	0.000	0.000	0.000
313	B	363	PRO	0	-0.048	-0.013	42.220	-0.005	-0.005	0.000	0.000	0.000	0.000

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