FMO DATABASE

FMODB ID: YVZ32

Calculation Name: 3I23-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I23

Chain ID: B

ChEMBL ID:

UniProt ID: Q835X4

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
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	348
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5614165.853412
FMO2-HF: Nuclear repulsion	5476576.567157
FMO2-HF: Total energy	-137589.286255
FMO2-MP2: Total energy	-137991.819278

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.
-4.504	-1.33	0.172	-1.364	-1.982	0.005

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 : -0.006 / q_NPA : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	VAL	0	-0.045	-0.027	3.857	0.073	1.364	-0.002	-0.647	-0.642	0.001
4	B	4	LYS	1	0.765	0.885	4.481	1.485	1.666	-0.001	-0.010	-0.170	0.000
5	B	5	MET	0	0.000	-0.006	8.221	0.176	0.176	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.042	0.011	11.877	-0.022	-0.022	0.000	0.000	0.000	0.000
7	B	7	PHE	0	-0.043	-0.033	15.349	0.013	0.013	0.000	0.000	0.000	0.000
8	B	8	ILE	0	0.035	0.015	18.886	0.012	0.012	0.000	0.000	0.000	0.000
9	B	9	GLY	0	0.036	-0.001	21.991	0.011	0.011	0.000	0.000	0.000	0.000
10	B	10	PHE	0	-0.024	-0.014	22.565	-0.017	-0.017	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.033	0.023	24.705	0.007	0.007	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.952	0.951	26.710	0.089	0.089	0.000	0.000	0.000	0.000
13	B	13	SER	0	0.038	0.020	26.449	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	ALA	0	0.080	0.045	22.402	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.059	-0.047	22.698	-0.026	-0.026	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.915	0.981	24.610	0.126	0.126	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.033	-0.041	24.152	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	HIS	0	-0.024	0.001	19.368	-0.031	-0.031	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.024	0.009	17.864	-0.026	-0.026	0.000	0.000	0.000	0.000
20	B	20	PRO	0	-0.031	-0.016	18.832	-0.025	-0.025	0.000	0.000	0.000	0.000
21	B	21	TYR	0	0.004	-0.017	18.444	0.000	0.000	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.019	-0.021	13.416	-0.030	-0.030	0.000	0.000	0.000	0.000
23	B	23	MET	0	-0.036	-0.014	13.900	-0.074	-0.074	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.018	0.004	15.850	0.010	0.010	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.740	0.837	11.879	0.410	0.410	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.885	-0.945	9.043	-0.554	-0.554	0.000	0.000	0.000	0.000
27	B	27	THR	0	-0.054	-0.022	6.558	-0.227	-0.227	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.007	-0.022	6.950	-0.397	-0.397	0.000	0.000	0.000	0.000
29	B	29	GLU	-1	-0.790	-0.877	6.344	-1.555	-1.555	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.024	-0.014	9.366	0.083	0.083	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.869	0.934	10.327	0.454	0.454	0.000	0.000	0.000	0.000
32	B	32	THR	0	0.002	-0.017	12.725	0.035	0.035	0.000	0.000	0.000	0.000
33	B	33	ILE	0	-0.041	0.000	16.225	0.001	0.001	0.000	0.000	0.000	0.000
34	B	34	PHE	0	-0.010	-0.012	19.393	0.016	0.016	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.860	-0.961	22.382	-0.128	-0.128	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.019	0.006	26.075	0.002	0.002	0.000	0.000	0.000	0.000
37	B	37	HIS	0	-0.041	-0.020	29.502	0.004	0.004	0.000	0.000	0.000	0.000
38	B	38	VAL	0	0.019	0.024	25.531	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	39	ASN	0	0.022	0.019	27.460	0.008	0.008	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.775	-0.911	27.462	-0.149	-0.149	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.891	0.956	27.915	0.104	0.104	0.000	0.000	0.000	0.000
42	B	42	ALA	0	0.005	-0.016	26.646	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.041	0.024	23.774	-0.013	-0.013	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.025	0.006	22.950	-0.017	-0.017	0.000	0.000	0.000	0.000
45	B	45	PRO	0	0.043	0.021	22.903	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	46	PHE	0	0.014	0.011	19.004	-0.019	-0.019	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.930	0.954	18.598	0.148	0.148	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-1.021	-0.996	18.802	-0.204	-0.204	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.841	0.911	16.058	0.267	0.267	0.000	0.000	0.000	0.000
50	B	50	GLY	0	0.005	0.007	14.276	-0.044	-0.044	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.065	-0.009	14.620	-0.023	-0.023	0.000	0.000	0.000	0.000
52	B	52	ASN	0	0.022	0.018	16.380	0.052	0.052	0.000	0.000	0.000	0.000
53	B	53	PHE	0	-0.010	-0.030	18.269	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	THR	0	-0.008	-0.021	21.174	0.013	0.013	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.027	0.017	23.451	0.000	0.000	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.868	-0.936	24.867	-0.090	-0.090	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.005	0.004	22.473	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.006	-0.025	21.984	0.000	0.000	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.862	-0.879	19.483	-0.189	-0.189	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.006	-0.007	16.468	-0.012	-0.012	0.000	0.000	0.000	0.000
61	B	61	LEU	0	-0.037	-0.026	17.069	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	62	THR	0	-0.060	-0.063	17.995	0.012	0.012	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.788	-0.863	13.084	-0.290	-0.290	0.000	0.000	0.000	0.000
64	B	64	PRO	0	-0.013	-0.009	13.150	0.005	0.005	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.886	-0.928	7.862	-0.799	-0.799	0.000	0.000	0.000	0.000
66	B	66	ILE	0	-0.045	-0.015	8.730	-0.040	-0.040	0.000	0.000	0.000	0.000
67	B	67	GLU	-1	-0.758	-0.865	6.353	0.165	0.165	0.000	0.000	0.000	0.000
68	B	68	LEU	0	-0.017	-0.008	10.697	0.040	0.040	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.009	0.002	12.742	-0.035	-0.035	0.000	0.000	0.000	0.000
70	B	70	THR	0	0.022	0.012	16.152	0.017	0.017	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.015	0.018	18.961	0.003	0.003	0.000	0.000	0.000	0.000
72	B	72	CYS	0	-0.047	-0.030	22.628	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.031	0.003	24.941	0.005	0.005	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.010	-0.014	27.793	0.002	0.002	0.000	0.000	0.000	0.000
75	B	75	ALA	0	0.059	0.022	30.228	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	76	HIS	0	0.004	0.000	31.460	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	77	THR	0	-0.010	-0.005	28.556	0.003	0.003	0.000	0.000	0.000	0.000
78	B	78	HIS	1	0.814	0.893	27.104	0.101	0.101	0.000	0.000	0.000	0.000
79	B	79	TYR	0	0.002	-0.009	26.946	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.796	-0.913	27.718	-0.047	-0.047	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.017	0.000	24.707	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	ALA	0	0.031	0.010	22.829	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.863	0.935	22.859	0.043	0.043	0.000	0.000	0.000	0.000
84	B	84	GLN	0	-0.013	-0.018	24.194	0.005	0.005	0.000	0.000	0.000	0.000
85	B	85	ALA	0	0.007	-0.003	19.145	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	ILE	0	0.038	0.037	19.032	0.005	0.005	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.015	-0.015	20.379	0.017	0.017	0.000	0.000	0.000	0.000
88	B	88	ALA	0	-0.058	-0.019	19.201	0.013	0.013	0.000	0.000	0.000	0.000
89	B	89	GLY	0	-0.055	-0.039	16.909	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.814	0.927	13.781	0.127	0.127	0.000	0.000	0.000	0.000
91	B	91	SER	0	0.033	0.022	13.583	0.018	0.018	0.000	0.000	0.000	0.000
92	B	92	VAL	0	-0.029	-0.031	15.607	-0.030	-0.030	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.031	-0.003	16.119	0.011	0.011	0.000	0.000	0.000	0.000
94	B	94	VAL	0	0.005	-0.008	19.600	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.766	-0.867	23.293	-0.145	-0.145	0.000	0.000	0.000	0.000
96	B	96	LYS	1	0.880	0.981	25.690	0.096	0.096	0.000	0.000	0.000	0.000
97	B	97	PRO	0	-0.007	-0.027	28.896	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	98	PHE	0	0.029	0.013	23.742	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	99	CYS	0	-0.019	-0.011	28.013	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	ASP	-1	-0.847	-0.897	30.675	-0.048	-0.048	0.000	0.000	0.000	0.000
101	B	101	THR	0	-0.025	-0.023	33.943	0.001	0.001	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.056	0.026	33.221	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.855	-0.911	33.378	-0.028	-0.028	0.000	0.000	0.000	0.000
104	B	104	HIS	1	0.839	0.893	31.899	0.040	0.040	0.000	0.000	0.000	0.000
105	B	105	ALA	0	0.008	-0.002	29.471	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.927	-0.982	28.530	-0.022	-0.022	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.837	-0.891	29.078	-0.026	-0.026	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.003	0.005	25.162	0.003	0.003	0.000	0.000	0.000	0.000
109	B	109	PHE	0	-0.016	-0.011	22.844	0.003	0.003	0.000	0.000	0.000	0.000
110	B	110	ALA	0	-0.027	0.004	24.495	0.007	0.007	0.000	0.000	0.000	0.000
111	B	111	LEU	0	0.065	0.017	24.950	0.007	0.007	0.000	0.000	0.000	0.000
112	B	112	GLY	0	-0.020	-0.018	21.385	0.005	0.005	0.000	0.000	0.000	0.000
113	B	113	GLN	0	-0.048	-0.026	20.840	0.014	0.014	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.998	-0.999	22.464	0.027	0.027	0.000	0.000	0.000	0.000
115	B	115	LYS	1	0.760	0.879	19.464	0.000	0.000	0.000	0.000	0.000	0.000
116	B	116	GLY	0	0.008	0.030	18.552	0.016	0.016	0.000	0.000	0.000	0.000
117	B	117	VAL	0	-0.061	-0.028	15.262	0.022	0.022	0.000	0.000	0.000	0.000
118	B	118	VAL	0	0.020	0.012	14.518	-0.011	-0.011	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.013	0.004	17.208	-0.016	-0.016	0.000	0.000	0.000	0.000
120	B	120	MET	0	-0.004	-0.002	16.731	0.010	0.010	0.000	0.000	0.000	0.000
121	B	121	PRO	0	-0.004	0.011	21.630	-0.012	-0.012	0.000	0.000	0.000	0.000
122	B	122	TYR	0	0.008	0.002	20.199	0.004	0.004	0.000	0.000	0.000	0.000
123	B	123	GLN	0	-0.035	-0.013	22.423	0.004	0.004	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.049	0.014	22.781	0.006	0.006	0.000	0.000	0.000	0.000
125	B	125	ARG	1	0.909	0.955	23.783	0.100	0.100	0.000	0.000	0.000	0.000
126	B	126	ARG	1	0.778	0.866	23.391	0.101	0.101	0.000	0.000	0.000	0.000
127	B	127	PHE	0	-0.037	-0.034	19.552	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.748	-0.833	24.517	-0.107	-0.107	0.000	0.000	0.000	0.000
129	B	129	GLY	0	0.063	0.012	27.990	0.004	0.004	0.000	0.000	0.000	0.000
130	B	130	ASP	-1	-0.854	-0.967	29.167	-0.074	-0.074	0.000	0.000	0.000	0.000
131	B	131	TYR	0	-0.018	-0.017	26.546	0.003	0.003	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.003	0.000	24.396	0.004	0.004	0.000	0.000	0.000	0.000
133	B	133	ALA	0	-0.005	-0.006	28.455	0.005	0.005	0.000	0.000	0.000	0.000
134	B	134	MET	0	-0.073	-0.016	31.442	0.007	0.007	0.000	0.000	0.000	0.000
135	B	135	LYS	1	0.862	0.905	24.787	0.082	0.082	0.000	0.000	0.000	0.000
136	B	136	GLN	0	-0.026	-0.014	28.662	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.023	-0.015	30.055	0.006	0.006	0.000	0.000	0.000	0.000
138	B	138	VAL	0	-0.029	-0.020	32.886	0.005	0.005	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.834	-0.899	27.075	-0.062	-0.062	0.000	0.000	0.000	0.000
140	B	140	GLN	0	-0.053	-0.019	31.217	0.003	0.003	0.000	0.000	0.000	0.000
141	B	141	GLY	0	0.052	0.038	33.055	0.004	0.004	0.000	0.000	0.000	0.000
142	B	142	PHE	0	-0.016	-0.021	35.342	0.003	0.003	0.000	0.000	0.000	0.000
143	B	143	LEU	0	-0.018	-0.024	38.808	0.003	0.003	0.000	0.000	0.000	0.000
144	B	144	GLY	0	0.011	0.025	40.272	0.001	0.001	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.880	-0.947	39.840	-0.016	-0.016	0.000	0.000	0.000	0.000
146	B	146	ILE	0	-0.038	-0.031	38.012	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	ASN	0	-0.009	-0.011	41.003	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	GLU	-1	-0.822	-0.903	42.317	-0.029	-0.029	0.000	0.000	0.000	0.000
149	B	149	VAL	0	-0.027	-0.020	36.690	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	150	GLU	-1	-0.839	-0.885	40.061	-0.037	-0.037	0.000	0.000	0.000	0.000
151	B	151	THR	0	-0.029	-0.021	35.765	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	152	HIS	1	0.789	0.848	38.362	0.046	0.046	0.000	0.000	0.000	0.000
153	B	153	ILE	0	0.003	-0.008	34.456	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	154	ASP	-1	-0.830	-0.879	38.911	-0.046	-0.046	0.000	0.000	0.000	0.000
155	B	155	TYR	0	-0.013	-0.016	37.900	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	156	TYR	0	-0.003	0.014	43.719	0.003	0.003	0.000	0.000	0.000	0.000
157	B	157	ARG	1	0.852	0.919	39.103	0.062	0.062	0.000	0.000	0.000	0.000
158	B	158	PRO	0	0.036	0.033	47.248	0.000	0.000	0.000	0.000	0.000	0.000
159	B	159	GLY	0	-0.001	-0.013	50.501	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	SER	0	-0.092	-0.046	46.154	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	ILE	0	-0.027	-0.019	43.182	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	THR	0	0.042	0.013	47.498	0.001	0.001	0.000	0.000	0.000	0.000
163	B	163	GLU	-1	-0.935	-0.956	48.315	-0.041	-0.041	0.000	0.000	0.000	0.000
164	B	164	GLN	0	-0.017	-0.002	48.084	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	GLY	0	-0.012	-0.005	45.222	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.031	-0.004	41.548	0.002	0.002	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.932	0.941	40.344	0.040	0.040	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.841	-0.907	37.385	-0.048	-0.048	0.000	0.000	0.000	0.000
169	B	169	ASN	0	-0.073	-0.049	38.107	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.046	0.046	40.551	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.024	-0.016	39.519	-0.004	-0.004	0.000	0.000	0.000	0.000
172	B	172	PHE	0	0.018	0.004	38.485	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	173	TYR	0	0.092	0.036	36.095	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	174	GLY	0	-0.058	-0.019	34.862	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	175	LEU	0	-0.045	-0.047	34.241	-0.006	-0.006	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.050	0.023	35.078	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	177	ILE	0	0.004	0.013	30.828	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	HIS	0	-0.010	-0.025	28.105	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	179	LEU	0	-0.035	-0.004	31.011	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	180	MET	0	0.037	0.024	33.155	0.002	0.002	0.000	0.000	0.000	0.000
181	B	181	ASP	-1	-0.768	-0.853	27.152	-0.084	-0.084	0.000	0.000	0.000	0.000
182	B	182	ARG	1	0.850	0.923	28.338	0.082	0.082	0.000	0.000	0.000	0.000
183	B	183	MET	0	-0.018	0.005	29.312	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ILE	0	0.006	0.007	30.100	0.003	0.003	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.069	-0.033	26.138	0.003	0.003	0.000	0.000	0.000	0.000
186	B	186	LEU	0	-0.068	-0.021	27.713	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	PHE	0	-0.001	-0.014	29.990	0.003	0.003	0.000	0.000	0.000	0.000
188	B	188	GLY	0	0.018	0.027	31.401	0.004	0.004	0.000	0.000	0.000	0.000
189	B	189	ARG	1	0.801	0.877	32.390	0.022	0.022	0.000	0.000	0.000	0.000
190	B	190	PRO	0	-0.007	0.015	34.769	0.002	0.002	0.000	0.000	0.000	0.000
191	B	191	ASP	-1	-0.839	-0.919	38.355	-0.017	-0.017	0.000	0.000	0.000	0.000
192	B	192	GLN	0	-0.006	-0.025	41.517	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	VAL	0	-0.002	0.001	39.895	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	THR	0	-0.006	0.009	43.218	0.002	0.002	0.000	0.000	0.000	0.000
195	B	195	TYR	0	-0.047	-0.049	40.876	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	196	ASP	-1	-0.726	-0.823	46.174	-0.029	-0.029	0.000	0.000	0.000	0.000
197	B	197	ILE	0	-0.005	0.000	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	198	ARG	1	0.801	0.860	46.730	0.033	0.033	0.000	0.000	0.000	0.000
199	B	199	ASN	0	0.099	0.036	47.715	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	200	ASN	0	-0.110	-0.052	49.943	0.001	0.001	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.867	-0.923	50.416	-0.039	-0.039	0.000	0.000	0.000	0.000
202	B	202	VAL	0	-0.001	0.000	52.580	0.001	0.001	0.000	0.000	0.000	0.000
203	B	203	SER	0	-0.046	-0.031	52.419	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	204	GLU	-1	-0.882	-0.930	52.373	-0.030	-0.030	0.000	0.000	0.000	0.000
205	B	205	ALA	0	-0.042	-0.007	49.626	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	206	VAL	0	-0.041	-0.032	44.126	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	ASP	-1	-0.825	-0.922	43.197	-0.046	-0.046	0.000	0.000	0.000	0.000
208	B	208	ASN	0	-0.003	-0.004	44.307	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.074	-0.053	45.387	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	PHE	0	0.009	0.000	38.561	0.000	0.000	0.000	0.000	0.000	0.000
211	B	211	ASP	-1	-0.819	-0.862	43.919	-0.035	-0.035	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.008	-0.006	40.761	0.002	0.002	0.000	0.000	0.000	0.000
213	B	213	ASP	-1	-0.774	-0.873	41.803	-0.032	-0.032	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.010	-0.020	36.605	0.001	0.001	0.000	0.000	0.000	0.000
215	B	215	HIS	0	-0.001	-0.015	40.698	0.001	0.001	0.000	0.000	0.000	0.000
216	B	216	TYR	0	0.023	-0.007	34.981	0.000	0.000	0.000	0.000	0.000	0.000
217	B	217	GLY	0	-0.016	-0.004	41.281	0.001	0.001	0.000	0.000	0.000	0.000
218	B	218	SER	0	-0.060	-0.046	44.201	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	219	LYS	1	0.863	0.934	44.064	0.014	0.014	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.005	0.024	37.941	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	LYS	1	0.793	0.909	42.193	0.029	0.029	0.000	0.000	0.000	0.000
222	B	222	VAL	0	0.022	0.005	36.647	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.799	0.890	40.027	0.033	0.033	0.000	0.000	0.000	0.000
224	B	224	VAL	0	-0.031	-0.021	36.637	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.812	0.883	39.649	0.038	0.038	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.011	-0.012	40.117	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	ASN	0	0.042	-0.003	42.392	0.003	0.003	0.000	0.000	0.000	0.000
228	B	228	HIS	0	0.040	0.026	42.031	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	229	SER	0	0.036	0.034	46.102	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.012	-0.017	46.249	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	ALA	0	-0.004	0.004	47.318	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	232	SER	0	-0.035	-0.016	48.629	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	233	PRO	0	-0.013	-0.011	43.427	0.001	0.001	0.000	0.000	0.000	0.000
234	B	234	TYR	0	0.044	0.032	43.766	0.002	0.002	0.000	0.000	0.000	0.000
235	B	235	PRO	0	-0.040	-0.023	41.945	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	236	ARG	1	0.835	0.917	33.690	0.072	0.072	0.000	0.000	0.000	0.000
237	B	237	PHE	0	-0.011	-0.020	33.041	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	238	ILE	0	-0.013	0.003	38.418	0.001	0.001	0.000	0.000	0.000	0.000
239	B	239	VAL	0	0.004	0.010	37.246	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	HIS	0	0.064	0.047	40.681	0.001	0.001	0.000	0.000	0.000	0.000
241	B	241	GLY	0	0.045	0.017	42.485	0.000	0.000	0.000	0.000	0.000	0.000
242	B	242	SER	0	-0.039	-0.008	43.353	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	ASN	0	-0.058	-0.026	42.372	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	GLY	0	0.025	-0.003	44.273	0.000	0.000	0.000	0.000	0.000	0.000
245	B	245	SER	0	-0.013	-0.006	42.945	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	PHE	0	0.003	-0.007	35.497	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	ILE	0	-0.022	0.009	40.619	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	LYS	1	0.833	0.909	34.570	0.065	0.065	0.000	0.000	0.000	0.000
249	B	249	TYR	0	0.038	0.035	39.028	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.038	0.020	38.287	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.892	-0.948	34.909	-0.077	-0.077	0.000	0.000	0.000	0.000
252	B	252	ASP	-1	-0.753	-0.861	28.671	-0.116	-0.116	0.000	0.000	0.000	0.000
253	B	253	GLN	0	0.013	-0.012	31.719	0.001	0.001	0.000	0.000	0.000	0.000
254	B	254	GLN	0	0.119	0.078	24.881	-0.017	-0.017	0.000	0.000	0.000	0.000
255	B	255	GLU	-1	-0.826	-0.897	28.970	-0.106	-0.106	0.000	0.000	0.000	0.000
256	B	256	ASN	0	-0.057	-0.040	30.771	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	257	ASP	-1	-0.826	-0.895	29.811	-0.105	-0.105	0.000	0.000	0.000	0.000
258	B	258	LEU	0	0.023	0.015	25.207	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	LYS	1	0.635	0.803	29.394	0.091	0.091	0.000	0.000	0.000	0.000
260	B	260	ALA	0	-0.019	-0.007	32.395	0.007	0.007	0.000	0.000	0.000	0.000
261	B	261	GLY	0	-0.076	-0.030	30.480	0.003	0.003	0.000	0.000	0.000	0.000
262	B	262	ILE	0	-0.055	-0.021	28.474	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	263	MET	0	0.024	0.012	21.994	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	264	PRO	0	0.004	-0.015	21.152	0.010	0.010	0.000	0.000	0.000	0.000
265	B	265	ASP	-1	-0.910	-0.946	20.799	-0.212	-0.212	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.042	-0.010	22.572	0.013	0.013	0.000	0.000	0.000	0.000
267	B	267	PRO	0	-0.037	-0.032	25.961	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	268	GLY	0	0.011	0.005	27.368	0.006	0.006	0.000	0.000	0.000	0.000
269	B	269	PHE	0	0.028	0.029	24.589	0.004	0.004	0.000	0.000	0.000	0.000
270	B	270	GLY	0	0.044	0.023	26.207	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.912	-0.945	27.758	-0.087	-0.087	0.000	0.000	0.000	0.000
272	B	272	ASP	-1	-0.764	-0.844	30.056	-0.067	-0.067	0.000	0.000	0.000	0.000
273	B	273	SER	0	-0.006	-0.010	33.173	0.003	0.003	0.000	0.000	0.000	0.000
274	B	274	PRO	0	0.059	0.019	36.612	0.002	0.002	0.000	0.000	0.000	0.000
275	B	275	MET	0	-0.067	-0.032	38.364	0.003	0.003	0.000	0.000	0.000	0.000
276	B	276	TYR	0	-0.046	-0.035	37.598	0.002	0.002	0.000	0.000	0.000	0.000
277	B	277	TYR	0	-0.009	0.013	34.160	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.043	0.026	36.692	0.003	0.003	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.886	-0.942	38.411	-0.036	-0.036	0.000	0.000	0.000	0.000
280	B	280	VAL	0	-0.025	-0.014	38.392	0.001	0.001	0.000	0.000	0.000	0.000
281	B	281	THR	0	-0.028	-0.028	41.358	0.002	0.002	0.000	0.000	0.000	0.000
282	B	282	TYR	0	0.049	0.017	41.155	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	283	ARG	1	0.876	0.932	44.914	0.015	0.015	0.000	0.000	0.000	0.000
284	B	284	ASN	0	-0.022	-0.015	44.809	0.000	0.000	0.000	0.000	0.000	0.000
285	B	285	GLY	0	0.057	0.015	45.678	0.000	0.000	0.000	0.000	0.000	0.000
286	B	286	ASN	0	-0.071	-0.028	47.425	0.000	0.000	0.000	0.000	0.000	0.000
287	B	287	GLY	0	-0.009	0.011	49.411	0.000	0.000	0.000	0.000	0.000	0.000
288	B	288	ASP	-1	-0.804	-0.890	48.273	-0.013	-0.013	0.000	0.000	0.000	0.000
289	B	289	TRP	0	-0.033	-0.020	47.666	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	290	ILE	0	-0.058	-0.031	43.079	0.000	0.000	0.000	0.000	0.000	0.000
291	B	291	LYS	1	0.928	0.957	44.550	0.022	0.022	0.000	0.000	0.000	0.000
292	B	292	LYS	1	0.869	0.967	38.119	0.030	0.030	0.000	0.000	0.000	0.000
293	B	293	GLN	0	0.016	0.004	38.849	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	294	ILE	0	-0.074	-0.038	33.491	0.002	0.002	0.000	0.000	0.000	0.000
295	B	295	LYS	1	0.878	0.942	29.906	0.076	0.076	0.000	0.000	0.000	0.000
296	B	296	THR	0	-0.064	-0.067	30.623	0.001	0.001	0.000	0.000	0.000	0.000
297	B	297	PRO	0	-0.054	-0.004	26.368	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	298	VAL	0	0.005	-0.005	24.562	0.002	0.002	0.000	0.000	0.000	0.000
299	B	299	GLY	0	-0.029	-0.007	24.907	-0.006	-0.006	0.000	0.000	0.000	0.000
300	B	300	ASP	-1	-0.754	-0.895	19.484	-0.256	-0.256	0.000	0.000	0.000	0.000
301	B	301	TYR	0	-0.064	-0.050	21.326	-0.006	-0.006	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.026	0.013	18.286	-0.010	-0.010	0.000	0.000	0.000	0.000
303	B	303	ARG	1	0.961	0.982	16.441	0.140	0.140	0.000	0.000	0.000	0.000
304	B	304	TYR	0	-0.048	-0.038	16.827	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	305	TYR	0	-0.012	-0.048	13.936	0.013	0.013	0.000	0.000	0.000	0.000
306	B	306	ASP	-1	-0.770	-0.835	12.177	-0.502	-0.502	0.000	0.000	0.000	0.000
307	B	307	ALA	0	-0.014	-0.009	11.987	-0.027	-0.027	0.000	0.000	0.000	0.000
308	B	308	VAL	0	-0.005	0.001	11.993	0.025	0.025	0.000	0.000	0.000	0.000
309	B	309	TYR	0	-0.010	-0.003	3.516	0.411	0.789	0.000	-0.156	-0.222	0.000
310	B	310	GLU	-1	-0.862	-0.924	8.382	-0.489	-0.489	0.000	0.000	0.000	0.000
311	B	311	THR	0	-0.081	-0.031	10.395	0.095	0.095	0.000	0.000	0.000	0.000
312	B	312	LEU	0	-0.040	-0.032	8.740	0.064	0.064	0.000	0.000	0.000	0.000
313	B	313	LYS	1	0.781	0.881	3.124	-2.481	-1.157	0.175	-0.551	-0.948	0.004
314	B	314	ASN	0	-0.088	-0.053	6.092	0.055	0.055	0.000	0.000	0.000	0.000
315	B	315	GLY	0	-0.017	0.017	8.715	0.042	0.042	0.000	0.000	0.000	0.000
316	B	316	ALA	0	-0.038	-0.014	11.782	0.007	0.007	0.000	0.000	0.000	0.000
317	B	317	PRO	0	-0.015	-0.026	13.866	0.008	0.008	0.000	0.000	0.000	0.000
318	B	318	GLN	0	-0.011	0.002	16.494	-0.012	-0.012	0.000	0.000	0.000	0.000
319	B	319	LEU	0	-0.039	-0.026	17.396	0.011	0.011	0.000	0.000	0.000	0.000
320	B	320	VAL	0	-0.031	-0.014	19.633	0.012	0.012	0.000	0.000	0.000	0.000
321	B	321	THR	0	0.020	-0.012	21.719	0.000	0.000	0.000	0.000	0.000	0.000
322	B	322	LYS	1	1.012	1.014	23.679	0.015	0.015	0.000	0.000	0.000	0.000
323	B	323	GLU	-1	-0.813	-0.894	25.931	-0.026	-0.026	0.000	0.000	0.000	0.000
324	B	324	GLN	0	0.063	0.046	24.665	-0.009	-0.009	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.010	-0.010	25.851	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	326	LEU	0	-0.001	-0.005	27.917	0.000	0.000	0.000	0.000	0.000	0.000
327	B	327	THR	0	0.017	-0.002	30.788	0.003	0.003	0.000	0.000	0.000	0.000
328	B	328	ASN	0	-0.047	-0.023	30.276	0.003	0.003	0.000	0.000	0.000	0.000
329	B	329	ILE	0	-0.002	-0.008	29.854	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	330	GLU	-1	-0.762	-0.836	33.921	-0.024	-0.024	0.000	0.000	0.000	0.000
331	B	331	ILE	0	0.016	0.002	35.928	0.001	0.001	0.000	0.000	0.000	0.000
332	B	332	LEU	0	-0.026	0.005	34.296	0.000	0.000	0.000	0.000	0.000	0.000
333	B	333	GLU	-1	-0.876	-0.954	36.887	-0.037	-0.037	0.000	0.000	0.000	0.000
334	B	334	ALA	0	-0.026	-0.006	39.785	0.002	0.002	0.000	0.000	0.000	0.000
335	B	335	GLY	0	-0.006	-0.001	41.604	0.002	0.002	0.000	0.000	0.000	0.000
336	B	336	PHE	0	-0.067	-0.045	41.227	0.000	0.000	0.000	0.000	0.000	0.000
337	B	337	LEU	0	-0.006	0.003	43.459	0.001	0.001	0.000	0.000	0.000	0.000
338	B	338	ASN	0	-0.062	-0.031	46.614	0.002	0.002	0.000	0.000	0.000	0.000
339	B	339	PRO	0	0.004	-0.006	49.081	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	340	SER	0	0.016	0.062	48.910	0.000	0.000	0.000	0.000	0.000	0.000
341	B	341	PRO	0	-0.021	-0.031	50.153	0.000	0.000	0.000	0.000	0.000	0.000
342	B	342	SER	0	0.007	-0.011	48.112	0.001	0.001	0.000	0.000	0.000	0.000
343	B	343	VAL	0	0.005	-0.003	47.774	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	344	TYR	0	-0.060	-0.042	40.374	0.001	0.001	0.000	0.000	0.000	0.000
345	B	345	HIS	0	-0.022	-0.014	44.412	0.000	0.000	0.000	0.000	0.000	0.000
346	B	346	LEU	0	-0.029	0.014	37.792	0.000	0.000	0.000	0.000	0.000	0.000
347	B	347	LYS	1	0.884	0.923	37.052	0.017	0.017	0.000	0.000	0.000	0.000
348	B	348	GLU	-1	-0.884	-0.928	34.727	-0.016	-0.016	0.000	0.000	0.000	0.000

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