FMO DATABASE

FMODB ID: 1N8ZZ

Calculation Name: 4BQQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BQQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9T221

Base Structure: X-ray

Registration Date: 2023-09-23

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	332
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4508081.970113
FMO2-HF: Nuclear repulsion	4376190.025675
FMO2-HF: Total energy	-131891.944438
FMO2-MP2: Total energy	-132273.199866

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.
-4.445	0.466	2.238	-1.976	-5.173	-0.003

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 : 0.007 / q_NPA : 0.020

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	THR	0	-0.049	-0.019	2.771	0.231	2.905	0.134	-0.972	-1.835	0.001
4	B	4	TYR	0	-0.050	-0.048	5.121	-0.578	-0.537	-0.001	-0.007	-0.032	0.000
5	B	5	ALA	0	0.042	0.016	8.667	0.234	0.234	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.027	0.021	10.423	-0.085	-0.085	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.016	-0.002	13.836	0.014	0.014	0.000	0.000	0.000	0.000
8	B	8	TYR	0	-0.057	-0.045	16.356	0.019	0.019	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.769	-0.853	19.614	-0.082	-0.082	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.872	0.921	22.856	-0.021	-0.021	0.000	0.000	0.000	0.000
11	B	11	GLN	0	0.041	0.038	26.504	-0.004	-0.004	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.010	-0.010	29.424	0.010	0.010	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.808	0.871	30.901	-0.028	-0.028	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.885	-0.947	33.711	0.014	0.014	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.812	0.915	27.179	-0.024	-0.024	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.776	-0.892	33.094	0.019	0.019	0.000	0.000	0.000	0.000
17	B	17	ASN	0	-0.028	-0.037	26.633	0.014	0.014	0.000	0.000	0.000	0.000
18	B	18	SER	0	-0.016	-0.009	26.376	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	19	SER	0	0.032	0.028	28.824	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	20	ALA	0	0.023	0.009	31.566	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.026	0.036	26.212	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	22	SER	0	0.045	0.031	27.966	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.039	0.000	26.121	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	24	ALA	0	0.003	0.010	25.041	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.014	0.006	24.887	-0.016	-0.016	0.000	0.000	0.000	0.000
26	B	26	GLN	0	-0.088	-0.072	22.580	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	27	ARG	1	0.840	0.925	20.684	0.096	0.096	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.043	0.030	19.845	-0.018	-0.018	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.024	0.013	19.563	-0.027	-0.027	0.000	0.000	0.000	0.000
30	B	30	ASN	0	0.005	-0.015	16.670	-0.024	-0.024	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.845	-0.919	15.214	-0.282	-0.282	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.860	-0.925	15.505	-0.365	-0.365	0.000	0.000	0.000	0.000
33	B	33	LYS	1	0.812	0.889	12.928	0.315	0.315	0.000	0.000	0.000	0.000
34	B	34	ALA	0	0.014	-0.006	11.240	-0.085	-0.085	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.016	0.010	10.778	-0.165	-0.165	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.822	-0.888	12.168	-0.614	-0.614	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.045	-0.031	7.548	-0.121	-0.121	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.063	-0.035	6.827	-0.287	-0.287	0.000	0.000	0.000	0.000
39	B	39	ARG	1	0.894	0.942	7.847	0.413	0.413	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.853	-0.919	8.356	-1.088	-1.088	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.012	0.000	2.624	-0.781	-0.568	1.224	-0.240	-1.197	-0.003
42	B	42	GLU	-1	-0.896	-0.940	4.954	-2.271	-2.204	-0.001	-0.003	-0.063	0.000
43	B	43	ARG	1	0.770	0.860	7.276	1.131	1.131	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.970	-0.970	4.250	-3.478	-3.236	-0.001	-0.044	-0.198	0.000
45	B	45	GLY	0	-0.037	-0.008	5.893	-0.090	-0.090	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.025	-0.002	2.405	-1.216	-0.540	0.830	-0.680	-0.827	-0.001
47	B	47	ARG	1	0.899	0.943	2.839	4.372	5.129	0.051	0.038	-0.846	0.000
48	B	48	PHE	0	0.051	0.006	4.036	0.022	0.228	0.003	-0.067	-0.142	0.000
49	B	49	ARG	1	0.947	0.984	6.249	0.598	0.598	0.000	0.000	0.000	0.000
50	B	50	PHE	0	0.048	0.021	9.722	0.171	0.171	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.071	-0.041	12.019	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.016	0.016	14.702	0.023	0.023	0.000	0.000	0.000	0.000
53	B	53	HIS	0	-0.068	-0.052	16.849	0.041	0.041	0.000	0.000	0.000	0.000
54	B	54	PHE	0	-0.022	-0.001	16.947	0.012	0.012	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.030	-0.056	21.370	0.005	0.005	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.810	-0.886	24.485	0.041	0.041	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.015	0.005	27.343	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	58	PRO	0	-0.006	-0.006	30.697	0.007	0.007	0.000	0.000	0.000	0.000
59	B	59	GLY	0	-0.056	-0.014	33.100	0.003	0.003	0.000	0.000	0.000	0.000
60	B	67	GLU	-1	-0.850	-0.912	32.408	0.036	0.036	0.000	0.000	0.000	0.000
61	B	68	ARG	1	0.794	0.884	24.954	-0.076	-0.076	0.000	0.000	0.000	0.000
62	B	69	PRO	0	0.026	0.016	27.252	0.011	0.011	0.000	0.000	0.000	0.000
63	B	70	GLU	-1	-0.756	-0.845	23.831	-0.005	-0.005	0.000	0.000	0.000	0.000
64	B	71	PHE	0	-0.023	-0.014	21.562	0.009	0.009	0.000	0.000	0.000	0.000
65	B	72	GLU	-1	-0.794	-0.897	22.201	0.172	0.172	0.000	0.000	0.000	0.000
66	B	73	ARG	1	0.800	0.883	21.308	0.031	0.031	0.000	0.000	0.000	0.000
67	B	74	ILE	0	0.012	0.007	15.886	0.015	0.015	0.000	0.000	0.000	0.000
68	B	75	LEU	0	0.013	0.009	17.886	0.044	0.044	0.000	0.000	0.000	0.000
69	B	76	ASN	0	-0.038	-0.031	18.995	0.064	0.064	0.000	0.000	0.000	0.000
70	B	77	GLU	-1	-0.810	-0.862	16.938	0.130	0.130	0.000	0.000	0.000	0.000
71	B	78	CYS	0	-0.058	-0.015	14.706	0.041	0.041	0.000	0.000	0.000	0.000
72	B	79	ARG	1	0.721	0.812	15.379	-0.151	-0.151	0.000	0.000	0.000	0.000
73	B	80	ALA	0	-0.067	-0.025	17.474	0.025	0.025	0.000	0.000	0.000	0.000
74	B	81	GLY	0	0.005	0.006	13.161	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	82	ARG	1	0.747	0.836	11.971	-0.118	-0.118	0.000	0.000	0.000	0.000
76	B	83	LEU	0	-0.037	-0.019	11.716	-0.125	-0.125	0.000	0.000	0.000	0.000
77	B	84	ASN	0	0.021	0.005	5.852	-0.484	-0.449	-0.001	-0.001	-0.033	0.000
78	B	85	MET	0	-0.001	0.008	6.756	0.119	0.119	0.000	0.000	0.000	0.000
79	B	86	ILE	0	0.013	0.008	10.096	-0.113	-0.113	0.000	0.000	0.000	0.000
80	B	87	ILE	0	-0.020	0.005	11.228	0.019	0.019	0.000	0.000	0.000	0.000
81	B	88	VAL	0	-0.014	-0.011	14.436	0.007	0.007	0.000	0.000	0.000	0.000
82	B	89	TYR	0	0.018	0.003	18.057	-0.010	-0.010	0.000	0.000	0.000	0.000
83	B	90	ASP	-1	-0.716	-0.831	20.676	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	91	VAL	0	0.044	0.006	19.235	0.012	0.012	0.000	0.000	0.000	0.000
85	B	92	SER	0	0.019	0.012	21.477	0.018	0.018	0.000	0.000	0.000	0.000
86	B	93	ARG	1	0.706	0.856	21.829	0.020	0.020	0.000	0.000	0.000	0.000
87	B	94	PHE	0	0.068	0.025	17.022	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	95	SER	0	-0.039	-0.007	23.217	0.003	0.003	0.000	0.000	0.000	0.000
89	B	96	ARG	1	0.797	0.880	26.915	-0.094	-0.094	0.000	0.000	0.000	0.000
90	B	97	LEU	0	-0.082	-0.047	29.890	-0.009	-0.009	0.000	0.000	0.000	0.000
91	B	98	LYS	1	0.880	0.914	31.970	-0.040	-0.040	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.022	0.012	26.794	0.009	0.009	0.000	0.000	0.000	0.000
93	B	100	MET	0	0.063	0.032	27.396	0.014	0.014	0.000	0.000	0.000	0.000
94	B	101	ASP	-1	-0.796	-0.885	28.295	0.096	0.096	0.000	0.000	0.000	0.000
95	B	102	ALA	0	0.040	0.014	23.680	0.009	0.009	0.000	0.000	0.000	0.000
96	B	103	ILE	0	0.012	0.013	23.755	0.022	0.022	0.000	0.000	0.000	0.000
97	B	104	PRO	0	-0.014	-0.003	23.388	0.028	0.028	0.000	0.000	0.000	0.000
98	B	105	ILE	0	0.025	0.023	21.537	0.024	0.024	0.000	0.000	0.000	0.000
99	B	106	VAL	0	0.013	-0.002	19.151	0.029	0.029	0.000	0.000	0.000	0.000
100	B	107	SER	0	-0.007	-0.020	18.354	0.052	0.052	0.000	0.000	0.000	0.000
101	B	108	GLU	-1	-0.850	-0.894	18.985	0.338	0.338	0.000	0.000	0.000	0.000
102	B	109	LEU	0	0.020	0.008	15.746	0.050	0.050	0.000	0.000	0.000	0.000
103	B	110	LEU	0	-0.037	-0.008	13.741	0.096	0.096	0.000	0.000	0.000	0.000
104	B	111	ALA	0	-0.021	-0.007	14.204	0.119	0.119	0.000	0.000	0.000	0.000
105	B	112	LEU	0	-0.051	-0.021	14.819	0.055	0.055	0.000	0.000	0.000	0.000
106	B	113	GLY	0	-0.020	0.001	11.031	0.111	0.111	0.000	0.000	0.000	0.000
107	B	114	VAL	0	-0.065	-0.022	9.628	0.274	0.274	0.000	0.000	0.000	0.000
108	B	115	THR	0	-0.018	-0.010	7.971	0.014	0.014	0.000	0.000	0.000	0.000
109	B	116	ILE	0	0.011	0.009	10.177	-0.142	-0.142	0.000	0.000	0.000	0.000
110	B	117	VAL	0	-0.006	-0.009	10.463	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	118	SER	0	-0.056	-0.041	13.517	-0.022	-0.022	0.000	0.000	0.000	0.000
112	B	119	THR	0	0.023	-0.011	16.715	-0.028	-0.028	0.000	0.000	0.000	0.000
113	B	120	GLN	0	-0.027	-0.002	17.596	-0.029	-0.029	0.000	0.000	0.000	0.000
114	B	121	GLU	-1	-0.814	-0.886	19.168	0.018	0.018	0.000	0.000	0.000	0.000
115	B	122	GLY	0	-0.001	0.008	16.326	0.010	0.010	0.000	0.000	0.000	0.000
116	B	123	VAL	0	-0.017	-0.010	10.021	-0.010	-0.010	0.000	0.000	0.000	0.000
117	B	124	PHE	0	0.000	-0.004	13.079	0.002	0.002	0.000	0.000	0.000	0.000
118	B	125	ARG	1	0.988	0.977	6.460	-0.670	-0.670	0.000	0.000	0.000	0.000
119	B	126	GLN	0	0.092	0.038	12.593	-0.102	-0.102	0.000	0.000	0.000	0.000
120	B	127	GLY	0	-0.041	-0.023	13.127	-0.065	-0.065	0.000	0.000	0.000	0.000
121	B	128	ASN	0	-0.025	-0.029	14.420	0.015	0.015	0.000	0.000	0.000	0.000
122	B	129	VAL	0	0.039	0.031	16.653	-0.056	-0.056	0.000	0.000	0.000	0.000
123	B	130	MET	0	0.013	-0.009	18.234	-0.032	-0.032	0.000	0.000	0.000	0.000
124	B	131	ASP	-1	-0.847	-0.901	18.477	0.144	0.144	0.000	0.000	0.000	0.000
125	B	132	LEU	0	-0.006	-0.001	17.733	-0.032	-0.032	0.000	0.000	0.000	0.000
126	B	133	ILE	0	-0.001	-0.001	20.735	-0.024	-0.024	0.000	0.000	0.000	0.000
127	B	134	HIS	0	0.017	-0.004	23.987	-0.019	-0.019	0.000	0.000	0.000	0.000
128	B	135	LEU	0	-0.036	0.002	21.186	-0.016	-0.016	0.000	0.000	0.000	0.000
129	B	136	ILE	0	0.010	0.005	22.571	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	137	MET	0	0.010	-0.004	26.055	-0.007	-0.007	0.000	0.000	0.000	0.000
131	B	138	ARG	1	0.942	0.982	27.156	-0.024	-0.024	0.000	0.000	0.000	0.000
132	B	139	LEU	0	-0.042	-0.016	25.318	-0.010	-0.010	0.000	0.000	0.000	0.000
133	B	140	ASP	-1	-0.819	-0.918	29.626	0.059	0.059	0.000	0.000	0.000	0.000
134	B	141	ALA	0	-0.008	-0.001	32.009	-0.005	-0.005	0.000	0.000	0.000	0.000
135	B	142	SER	0	0.013	0.009	32.457	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	143	HIS	0	-0.014	-0.001	29.964	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	144	LYS	1	0.897	0.943	35.122	-0.061	-0.061	0.000	0.000	0.000	0.000
138	B	145	GLU	-1	-0.890	-0.946	37.807	0.025	0.025	0.000	0.000	0.000	0.000
139	B	146	SER	0	-0.104	-0.071	36.806	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	147	SER	0	-0.043	-0.022	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	148	LEU	0	-0.004	0.010	40.919	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	149	LYS	1	0.921	0.964	40.991	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	150	SER	0	-0.107	-0.037	44.203	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	159	LEU	0	-0.006	-0.011	45.088	0.000	0.000	0.000	0.000	0.000	0.000
145	B	160	GLN	0	-0.023	-0.023	45.236	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	161	ARG	1	0.885	0.930	50.322	-0.023	-0.023	0.000	0.000	0.000	0.000
147	B	162	GLU	-1	-0.927	-0.944	46.960	0.036	0.036	0.000	0.000	0.000	0.000
148	B	163	LEU	0	-0.005	-0.007	51.356	0.001	0.001	0.000	0.000	0.000	0.000
149	B	164	GLY	0	0.020	0.015	54.125	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	165	GLY	0	0.027	0.009	55.025	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	166	TYR	0	-0.065	-0.039	54.202	0.002	0.002	0.000	0.000	0.000	0.000
152	B	167	VAL	0	0.009	0.006	49.641	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	168	GLY	0	0.049	0.018	50.332	0.003	0.003	0.000	0.000	0.000	0.000
154	B	169	GLY	0	-0.011	-0.005	51.866	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	170	LYS	1	0.946	0.966	53.680	-0.032	-0.032	0.000	0.000	0.000	0.000
156	B	171	ALA	0	0.074	0.069	55.045	0.002	0.002	0.000	0.000	0.000	0.000
157	B	172	PRO	0	-0.033	-0.006	55.268	0.000	0.000	0.000	0.000	0.000	0.000
158	B	173	TYR	0	0.029	-0.003	56.881	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	174	GLY	0	0.044	0.003	59.622	0.001	0.001	0.000	0.000	0.000	0.000
160	B	175	PHE	0	-0.029	-0.023	59.920	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	176	GLU	-1	-0.763	-0.835	61.575	0.024	0.024	0.000	0.000	0.000	0.000
162	B	177	LEU	0	-0.068	-0.044	57.013	0.001	0.001	0.000	0.000	0.000	0.000
163	B	178	VAL	0	0.049	0.035	61.543	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	179	SER	0	0.003	-0.001	62.725	0.001	0.001	0.000	0.000	0.000	0.000
165	B	180	GLU	-1	-0.787	-0.885	62.773	0.021	0.021	0.000	0.000	0.000	0.000
166	B	181	THR	0	-0.024	-0.038	62.749	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	182	LYS	1	0.883	0.955	59.355	-0.022	-0.022	0.000	0.000	0.000	0.000
168	B	183	GLU	-1	-0.820	-0.893	61.718	0.011	0.011	0.000	0.000	0.000	0.000
169	B	184	ILE	0	-0.032	-0.012	57.610	0.001	0.001	0.000	0.000	0.000	0.000
170	B	185	THR	0	0.010	-0.007	60.464	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	186	ARG	1	0.949	0.977	52.189	-0.010	-0.010	0.000	0.000	0.000	0.000
172	B	187	ASN	0	-0.002	-0.012	53.175	0.000	0.000	0.000	0.000	0.000	0.000
173	B	188	GLY	0	0.058	0.040	57.708	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	189	ARG	1	0.928	0.972	58.817	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	190	MET	0	0.039	0.021	60.602	0.001	0.001	0.000	0.000	0.000	0.000
176	B	191	VAL	0	-0.071	-0.048	57.979	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	192	ASN	0	-0.001	-0.007	61.202	0.001	0.001	0.000	0.000	0.000	0.000
178	B	193	VAL	0	-0.026	-0.017	56.514	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	194	VAL	0	0.023	0.019	59.711	0.001	0.001	0.000	0.000	0.000	0.000
180	B	195	ILE	0	-0.055	-0.038	57.428	0.001	0.001	0.000	0.000	0.000	0.000
181	B	196	ASN	0	0.006	0.008	57.908	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	197	LYS	1	0.833	0.912	58.548	-0.022	-0.022	0.000	0.000	0.000	0.000
183	B	198	LEU	0	-0.020	-0.005	56.819	0.000	0.000	0.000	0.000	0.000	0.000
184	B	199	ALA	0	0.031	0.021	61.046	0.000	0.000	0.000	0.000	0.000	0.000
185	B	200	HIS	0	-0.012	-0.027	64.024	0.000	0.000	0.000	0.000	0.000	0.000
186	B	201	SER	0	-0.114	-0.080	64.352	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	202	THR	0	0.015	-0.025	66.225	0.000	0.000	0.000	0.000	0.000	0.000
188	B	203	THR	0	-0.037	-0.023	66.337	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	204	PRO	0	-0.002	0.002	68.814	0.001	0.001	0.000	0.000	0.000	0.000
190	B	205	LEU	0	-0.067	-0.028	66.542	0.000	0.000	0.000	0.000	0.000	0.000
191	B	206	THR	0	-0.021	-0.026	70.174	0.000	0.000	0.000	0.000	0.000	0.000
192	B	207	GLY	0	0.046	0.038	71.607	0.000	0.000	0.000	0.000	0.000	0.000
193	B	208	PRO	0	-0.046	-0.017	71.911	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	209	PHE	0	-0.056	-0.041	69.882	0.000	0.000	0.000	0.000	0.000	0.000
195	B	210	GLU	-1	-0.881	-0.929	71.599	0.022	0.022	0.000	0.000	0.000	0.000
196	B	211	PHE	0	0.060	0.035	69.170	0.000	0.000	0.000	0.000	0.000	0.000
197	B	212	GLU	-1	-0.726	-0.824	62.855	0.032	0.032	0.000	0.000	0.000	0.000
198	B	213	PRO	0	0.008	-0.013	65.629	0.002	0.002	0.000	0.000	0.000	0.000
199	B	214	ASP	-1	-0.815	-0.895	66.629	0.028	0.028	0.000	0.000	0.000	0.000
200	B	215	VAL	0	0.003	0.016	64.965	0.000	0.000	0.000	0.000	0.000	0.000
201	B	216	ILE	0	-0.006	0.009	61.804	0.001	0.001	0.000	0.000	0.000	0.000
202	B	217	ARG	1	0.814	0.884	64.836	-0.028	-0.028	0.000	0.000	0.000	0.000
203	B	218	TRP	0	-0.067	-0.042	66.559	0.000	0.000	0.000	0.000	0.000	0.000
204	B	219	TRP	0	-0.012	-0.070	60.143	0.001	0.001	0.000	0.000	0.000	0.000
205	B	220	TRP	0	0.014	-0.014	62.678	0.002	0.002	0.000	0.000	0.000	0.000
206	B	221	ARG	1	0.907	0.962	65.472	-0.030	-0.030	0.000	0.000	0.000	0.000
207	B	222	GLU	-1	-0.780	-0.838	67.259	0.034	0.034	0.000	0.000	0.000	0.000
208	B	223	ILE	0	-0.086	-0.045	61.995	0.001	0.001	0.000	0.000	0.000	0.000
209	B	224	LYS	1	0.801	0.889	65.632	-0.038	-0.038	0.000	0.000	0.000	0.000
210	B	225	THR	0	-0.042	-0.017	65.410	0.000	0.000	0.000	0.000	0.000	0.000
211	B	226	HIS	0	0.051	0.023	67.357	0.001	0.001	0.000	0.000	0.000	0.000
212	B	227	LYS	1	0.906	0.958	69.144	-0.037	-0.037	0.000	0.000	0.000	0.000
213	B	242	GLY	0	0.069	0.037	66.399	0.000	0.000	0.000	0.000	0.000	0.000
214	B	243	SER	0	-0.034	-0.034	61.368	0.002	0.002	0.000	0.000	0.000	0.000
215	B	244	ILE	0	0.070	0.042	57.692	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	245	THR	0	0.005	-0.006	58.644	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	246	GLY	0	-0.030	-0.010	60.917	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	247	LEU	0	0.009	0.009	62.577	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	248	CYS	0	-0.041	-0.003	60.252	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	249	LYS	1	0.975	0.979	62.855	-0.042	-0.042	0.000	0.000	0.000	0.000
221	B	250	ARG	1	0.795	0.895	65.392	-0.035	-0.035	0.000	0.000	0.000	0.000
222	B	251	MET	0	0.003	0.055	63.890	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	252	ASP	-1	-0.833	-0.925	63.370	0.035	0.035	0.000	0.000	0.000	0.000
224	B	253	ALA	0	-0.066	-0.024	66.645	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	254	ASP	-1	-0.918	-0.973	70.298	0.029	0.029	0.000	0.000	0.000	0.000
226	B	255	ALA	0	-0.005	-0.009	69.763	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	256	VAL	0	0.015	0.007	66.852	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	257	PRO	0	0.006	0.021	66.284	0.001	0.001	0.000	0.000	0.000	0.000
229	B	258	THR	0	-0.031	-0.031	60.426	0.000	0.000	0.000	0.000	0.000	0.000
230	B	259	ARG	1	0.733	0.815	58.941	-0.032	-0.032	0.000	0.000	0.000	0.000
231	B	260	GLY	0	-0.005	0.012	60.705	0.000	0.000	0.000	0.000	0.000	0.000
232	B	270	SER	0	-0.015	-0.025	59.467	0.001	0.001	0.000	0.000	0.000	0.000
233	B	271	ALA	0	0.029	0.040	60.041	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	272	TRP	0	-0.028	-0.028	59.320	0.003	0.003	0.000	0.000	0.000	0.000
235	B	273	ASP	-1	-0.796	-0.878	53.522	0.053	0.053	0.000	0.000	0.000	0.000
236	B	274	PRO	0	0.047	-0.012	55.681	0.000	0.000	0.000	0.000	0.000	0.000
237	B	275	ALA	0	-0.044	-0.024	51.066	0.001	0.001	0.000	0.000	0.000	0.000
238	B	276	THR	0	-0.031	-0.031	53.148	0.001	0.001	0.000	0.000	0.000	0.000
239	B	277	VAL	0	0.039	0.032	54.686	0.000	0.000	0.000	0.000	0.000	0.000
240	B	278	MET	0	-0.051	-0.029	52.651	0.001	0.001	0.000	0.000	0.000	0.000
241	B	279	ARG	1	0.895	0.945	50.473	-0.048	-0.048	0.000	0.000	0.000	0.000
242	B	280	ILE	0	0.004	0.018	53.177	0.000	0.000	0.000	0.000	0.000	0.000
243	B	281	LEU	0	0.011	0.008	56.328	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	282	ARG	1	0.801	0.884	51.904	-0.062	-0.062	0.000	0.000	0.000	0.000
245	B	283	ASP	-1	-0.772	-0.850	53.753	0.047	0.047	0.000	0.000	0.000	0.000
246	B	284	PRO	0	0.022	-0.004	52.960	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	285	ARG	1	0.841	0.908	53.003	-0.045	-0.045	0.000	0.000	0.000	0.000
248	B	286	ILE	0	0.001	0.002	57.910	-0.002	-0.002	0.000	0.000	0.000	0.000
249	B	287	ALA	0	0.012	0.011	59.500	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	288	GLY	0	0.028	0.019	60.936	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	289	PHE	0	-0.019	-0.013	56.752	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	290	ALA	0	0.027	0.007	55.314	0.000	0.000	0.000	0.000	0.000	0.000
253	B	291	ALA	0	-0.012	-0.017	51.948	0.002	0.002	0.000	0.000	0.000	0.000
254	B	292	GLU	-1	-0.825	-0.858	44.433	0.060	0.060	0.000	0.000	0.000	0.000
255	B	293	VAL	0	-0.037	-0.032	47.673	0.001	0.001	0.000	0.000	0.000	0.000
256	B	294	ILE	0	0.020	0.032	42.369	0.001	0.001	0.000	0.000	0.000	0.000
257	B	295	TYR	0	0.018	0.000	42.763	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	296	LYS	1	0.929	0.974	40.460	-0.077	-0.077	0.000	0.000	0.000	0.000
259	B	297	LYS	1	0.849	0.916	35.935	-0.098	-0.098	0.000	0.000	0.000	0.000
260	B	298	LYS	1	0.872	0.940	33.881	-0.067	-0.067	0.000	0.000	0.000	0.000
261	B	299	PRO	0	0.042	0.009	30.045	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	300	ASP	-1	-0.723	-0.818	29.260	0.097	0.097	0.000	0.000	0.000	0.000
263	B	301	GLY	0	0.021	0.033	30.332	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	302	THR	0	-0.066	-0.054	32.958	-0.010	-0.010	0.000	0.000	0.000	0.000
265	B	303	PRO	0	0.038	0.017	35.706	0.004	0.004	0.000	0.000	0.000	0.000
266	B	304	THR	0	-0.043	-0.039	39.215	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	305	THR	0	0.040	0.008	41.781	0.000	0.000	0.000	0.000	0.000	0.000
268	B	306	LYS	1	0.923	0.967	43.956	-0.063	-0.063	0.000	0.000	0.000	0.000
269	B	307	ILE	0	0.038	0.023	44.441	0.004	0.004	0.000	0.000	0.000	0.000
270	B	308	GLU	-1	-0.902	-0.967	40.354	0.093	0.093	0.000	0.000	0.000	0.000
271	B	309	GLY	0	0.007	0.003	44.826	0.002	0.002	0.000	0.000	0.000	0.000
272	B	310	TYR	0	-0.081	-0.054	47.258	-0.003	-0.003	0.000	0.000	0.000	0.000
273	B	311	ARG	1	0.872	0.917	42.496	-0.066	-0.066	0.000	0.000	0.000	0.000
274	B	312	ILE	0	-0.030	-0.020	48.675	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	313	GLN	0	-0.014	-0.004	50.903	0.000	0.000	0.000	0.000	0.000	0.000
276	B	314	ARG	1	0.823	0.883	51.003	-0.056	-0.056	0.000	0.000	0.000	0.000
277	B	315	ASP	-1	-0.759	-0.862	52.684	0.039	0.039	0.000	0.000	0.000	0.000
278	B	316	PRO	0	-0.037	-0.021	50.772	0.002	0.002	0.000	0.000	0.000	0.000
279	B	317	ILE	0	-0.025	0.001	52.088	0.001	0.001	0.000	0.000	0.000	0.000
280	B	318	THR	0	-0.065	-0.066	54.861	0.001	0.001	0.000	0.000	0.000	0.000
281	B	319	LEU	0	-0.005	0.003	50.796	0.001	0.001	0.000	0.000	0.000	0.000
282	B	320	ARG	1	0.921	0.969	54.321	-0.035	-0.035	0.000	0.000	0.000	0.000
283	B	321	PRO	0	-0.031	-0.018	55.738	0.000	0.000	0.000	0.000	0.000	0.000
284	B	322	VAL	0	0.016	0.014	55.424	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	323	GLU	-1	-0.930	-0.959	57.688	0.035	0.035	0.000	0.000	0.000	0.000
286	B	324	LEU	0	-0.031	-0.023	57.930	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	325	ASP	-1	-0.848	-0.937	61.559	0.025	0.025	0.000	0.000	0.000	0.000
288	B	326	CYS	0	-0.085	-0.032	63.539	0.000	0.000	0.000	0.000	0.000	0.000
289	B	327	GLY	0	0.049	0.045	65.100	0.000	0.000	0.000	0.000	0.000	0.000
290	B	328	PRO	0	0.003	-0.006	63.932	0.001	0.001	0.000	0.000	0.000	0.000
291	B	329	ILE	0	-0.057	0.001	62.694	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	330	ILE	0	-0.049	-0.037	63.445	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	331	GLU	-1	-0.829	-0.920	64.239	0.033	0.033	0.000	0.000	0.000	0.000
294	B	332	PRO	0	0.052	0.018	61.918	0.002	0.002	0.000	0.000	0.000	0.000
295	B	333	ALA	0	-0.015	-0.004	62.218	0.002	0.002	0.000	0.000	0.000	0.000
296	B	334	GLU	-1	-0.781	-0.866	63.711	0.040	0.040	0.000	0.000	0.000	0.000
297	B	335	TRP	0	0.019	0.020	54.656	0.002	0.002	0.000	0.000	0.000	0.000
298	B	336	TYR	0	0.018	-0.006	56.124	0.003	0.003	0.000	0.000	0.000	0.000
299	B	337	GLU	-1	-0.887	-0.925	59.442	0.044	0.044	0.000	0.000	0.000	0.000
300	B	338	LEU	0	0.021	0.015	59.048	0.002	0.002	0.000	0.000	0.000	0.000
301	B	339	GLN	0	-0.014	-0.008	55.069	0.005	0.005	0.000	0.000	0.000	0.000
302	B	340	ALA	0	0.023	0.011	55.977	0.003	0.003	0.000	0.000	0.000	0.000
303	B	341	TRP	0	-0.001	0.001	57.903	0.003	0.003	0.000	0.000	0.000	0.000
304	B	342	LEU	0	-0.018	-0.017	55.020	0.002	0.002	0.000	0.000	0.000	0.000
305	B	343	ASP	-1	-0.772	-0.851	53.128	0.069	0.069	0.000	0.000	0.000	0.000
306	B	344	GLY	0	-0.050	-0.022	54.229	0.002	0.002	0.000	0.000	0.000	0.000
307	B	345	ARG	1	0.951	0.970	53.843	-0.058	-0.058	0.000	0.000	0.000	0.000
308	B	346	GLY	0	-0.026	-0.007	52.412	0.001	0.001	0.000	0.000	0.000	0.000
309	B	347	ARG	1	0.872	0.937	51.196	-0.068	-0.068	0.000	0.000	0.000	0.000
310	B	348	GLY	0	0.035	0.039	52.721	0.001	0.001	0.000	0.000	0.000	0.000
311	B	349	LYS	1	0.859	0.906	55.571	-0.065	-0.065	0.000	0.000	0.000	0.000
312	B	350	GLY	0	0.055	0.040	56.705	0.001	0.001	0.000	0.000	0.000	0.000
313	B	351	LEU	0	-0.016	0.006	54.727	0.002	0.002	0.000	0.000	0.000	0.000
314	B	352	SER	0	0.030	-0.002	58.741	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	353	ARG	1	1.013	0.986	60.152	-0.042	-0.042	0.000	0.000	0.000	0.000
316	B	354	GLY	0	0.043	0.022	60.063	0.000	0.000	0.000	0.000	0.000	0.000
317	B	355	GLN	0	0.058	0.038	55.858	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	356	ALA	0	0.006	0.007	55.712	0.002	0.002	0.000	0.000	0.000	0.000
319	B	357	ILE	0	0.011	0.007	56.764	0.001	0.001	0.000	0.000	0.000	0.000
320	B	358	LEU	0	0.009	0.006	52.330	0.000	0.000	0.000	0.000	0.000	0.000
321	B	359	SER	0	-0.014	-0.018	52.041	0.003	0.003	0.000	0.000	0.000	0.000
322	B	360	ALA	0	-0.011	-0.011	51.978	0.001	0.001	0.000	0.000	0.000	0.000
323	B	361	MET	0	-0.022	-0.008	52.909	0.000	0.000	0.000	0.000	0.000	0.000
324	B	362	ASP	-1	-0.901	-0.947	47.235	0.087	0.087	0.000	0.000	0.000	0.000
325	B	363	LYS	1	0.861	0.919	47.866	-0.065	-0.065	0.000	0.000	0.000	0.000
326	B	364	LEU	0	0.012	0.018	48.425	0.001	0.001	0.000	0.000	0.000	0.000
327	B	365	TYR	0	0.012	-0.006	46.808	0.000	0.000	0.000	0.000	0.000	0.000
328	B	366	CYS	0	-0.024	-0.011	44.104	0.004	0.004	0.000	0.000	0.000	0.000
329	B	367	GLU	-1	-0.817	-0.893	44.050	0.061	0.061	0.000	0.000	0.000	0.000
330	B	368	CYS	0	-0.067	-0.032	45.342	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	369	GLY	0	-0.005	0.004	42.498	0.000	0.000	0.000	0.000	0.000	0.000
332	B	370	ALA	0	-0.088	-0.036	40.887	0.001	0.001	0.000	0.000	0.000	0.000

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