FMO DATABASE

FMODB ID: Q862Y

Calculation Name: 7CJM-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-amino-2-methyl-n-[(1r)-1-naphthalen-1-ylethyl]benzamide

ligand 3-letter code: TTT

PDB ID: 7CJM

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	317
LigandResidueName	TTT
LigandFragmentNumber	317
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4634430.366606
FMO2-HF: Nuclear repulsion	4506011.501563
FMO2-HF: Total energy	-128418.865043
FMO2-MP2: Total energy	-128786.191099

3D Structure

Snapshot

Ligand structure

TTT

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.
-121.151	-87.431	61.197	-26.667	-68.247	0.068

Interactive mode: IFIE and PIEDA for fragment #317(B:401:TTT )

Summations of interaction energy for fragment #317(B:401:TTT )

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.
-121.151	-87.431	61.197	-26.667	-68.247	-0.068

Interaction energy analysis for fragmet #317(B:401:TTT )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.048

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].
1	B	0	ALA	1	0.816	0.894	52.581	0.071	0.071	0.000	0.000	0.000	0.000
2	B	1	GLU	-1	-0.830	-0.909	53.838	-0.073	-0.073	0.000	0.000	0.000	0.000
3	B	2	VAL	0	0.007	0.011	48.990	0.000	0.000	0.000	0.000	0.000	0.000
4	B	3	ARG	1	0.931	0.956	46.706	0.095	0.095	0.000	0.000	0.000	0.000
5	B	4	THR	0	0.012	-0.001	46.238	-0.002	-0.002	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.044	-0.005	40.614	0.003	0.003	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.944	0.967	43.560	0.179	0.179	0.000	0.000	0.000	0.000
8	B	7	VAL	0	-0.027	-0.015	37.512	-0.001	-0.001	0.000	0.000	0.000	0.000
9	B	8	PHE	0	0.008	0.013	37.563	0.006	0.006	0.000	0.000	0.000	0.000
10	B	9	THR	0	-0.019	-0.001	34.924	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	10	THR	0	0.038	0.011	31.357	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	11	VAL	0	0.043	0.023	29.121	-0.006	-0.006	0.000	0.000	0.000	0.000
13	B	12	ASP	-1	-0.758	-0.867	28.133	-0.462	-0.462	0.000	0.000	0.000	0.000
14	B	13	ASN	0	-0.083	-0.046	29.673	0.005	0.005	0.000	0.000	0.000	0.000
15	B	14	ILE	0	-0.044	-0.012	31.402	0.012	0.012	0.000	0.000	0.000	0.000
16	B	15	ASN	0	-0.030	-0.017	34.076	0.044	0.044	0.000	0.000	0.000	0.000
17	B	16	LEU	0	-0.050	-0.017	34.707	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	17	HIS	0	0.006	-0.002	36.675	0.032	0.032	0.000	0.000	0.000	0.000
19	B	18	THR	0	-0.042	-0.036	39.206	0.002	0.002	0.000	0.000	0.000	0.000
20	B	19	GLN	0	-0.026	-0.011	39.144	0.008	0.008	0.000	0.000	0.000	0.000
21	B	20	VAL	0	0.001	-0.010	42.107	0.002	0.002	0.000	0.000	0.000	0.000
22	B	21	VAL	0	-0.007	0.018	39.718	0.002	0.002	0.000	0.000	0.000	0.000
23	B	22	ASP	-1	-0.762	-0.879	43.146	-0.103	-0.103	0.000	0.000	0.000	0.000
24	B	23	MET	0	-0.025	0.005	43.051	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.093	-0.060	43.279	0.005	0.005	0.000	0.000	0.000	0.000
26	B	25	MET	0	-0.003	0.000	41.573	0.006	0.006	0.000	0.000	0.000	0.000
27	B	26	THR	0	-0.033	-0.043	36.417	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	27	TYR	0	0.065	0.006	34.487	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	28	GLY	0	0.006	-0.008	33.924	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	29	GLN	0	-0.069	-0.020	34.680	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	30	GLN	0	-0.026	-0.008	37.987	0.002	0.002	0.000	0.000	0.000	0.000
32	B	31	PHE	0	0.030	0.011	34.841	-0.004	-0.004	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.042	0.038	32.873	-0.018	-0.018	0.000	0.000	0.000	0.000
34	B	33	PRO	0	-0.024	-0.035	28.148	0.008	0.008	0.000	0.000	0.000	0.000
35	B	34	THR	0	-0.001	0.005	30.151	-0.013	-0.013	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.010	-0.016	24.970	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	36	LEU	0	-0.014	0.003	28.731	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.835	-0.921	27.063	-0.361	-0.361	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.075	0.041	24.068	-0.003	-0.003	0.000	0.000	0.000	0.000
40	B	39	ALA	0	-0.064	-0.015	24.203	0.009	0.009	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.800	-0.886	25.328	-0.248	-0.248	0.000	0.000	0.000	0.000
42	B	41	VAL	0	-0.054	-0.021	27.200	0.031	0.031	0.000	0.000	0.000	0.000
43	B	42	THR	0	0.054	0.004	29.038	0.012	0.012	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.924	0.958	29.314	0.138	0.138	0.000	0.000	0.000	0.000
45	B	44	ILE	0	-0.016	-0.003	31.947	0.017	0.017	0.000	0.000	0.000	0.000
46	B	45	LYS	1	0.884	0.945	35.331	0.084	0.084	0.000	0.000	0.000	0.000
47	B	46	PRO	0	0.034	0.031	38.531	0.000	0.000	0.000	0.000	0.000	0.000
48	B	47	HIS	0	-0.064	-0.035	38.041	0.016	0.016	0.000	0.000	0.000	0.000
49	B	48	ASN	0	0.044	-0.003	40.720	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	49	SER	0	0.006	0.005	39.386	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	50	HIS	0	0.005	0.013	35.777	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.805	-0.886	39.086	-0.159	-0.159	0.000	0.000	0.000	0.000
53	B	52	GLY	0	-0.041	-0.020	41.290	0.002	0.002	0.000	0.000	0.000	0.000
54	B	53	LYS	1	0.866	0.941	35.274	0.184	0.184	0.000	0.000	0.000	0.000
55	B	54	THR	0	0.047	0.013	33.311	0.012	0.012	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.048	-0.031	32.002	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	56	TYR	0	0.018	0.007	26.261	0.001	0.001	0.000	0.000	0.000	0.000
58	B	57	VAL	0	0.020	0.009	30.153	0.021	0.021	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.005	-0.004	25.999	-0.030	-0.030	0.000	0.000	0.000	0.000
60	B	59	PRO	0	0.027	0.003	27.817	0.022	0.022	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.061	-0.024	30.877	0.000	0.000	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.755	-0.886	33.702	-0.265	-0.265	0.000	0.000	0.000	0.000
63	B	62	ASP	-1	-0.808	-0.879	34.620	-0.327	-0.327	0.000	0.000	0.000	0.000
64	B	63	THR	0	-0.019	-0.015	35.243	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	64	LEU	0	0.006	0.013	32.635	-0.022	-0.022	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.744	0.839	30.502	0.291	0.291	0.000	0.000	0.000	0.000
67	B	66	VAL	0	0.004	0.010	30.415	-0.037	-0.037	0.000	0.000	0.000	0.000
68	B	67	GLU	-1	-0.781	-0.878	31.586	-0.373	-0.373	0.000	0.000	0.000	0.000
69	B	68	ALA	0	-0.043	-0.026	27.364	-0.034	-0.034	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.020	-0.015	25.131	-0.062	-0.062	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.928	-0.959	27.240	-0.475	-0.475	0.000	0.000	0.000	0.000
72	B	71	TYR	0	-0.035	-0.032	26.881	-0.030	-0.030	0.000	0.000	0.000	0.000
73	B	72	TYR	0	-0.068	-0.061	22.865	-0.067	-0.067	0.000	0.000	0.000	0.000
74	B	73	HIS	0	-0.010	0.000	22.605	-0.140	-0.140	0.000	0.000	0.000	0.000
75	B	74	THR	0	-0.006	-0.005	20.268	-0.044	-0.044	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.054	0.013	22.863	0.043	0.043	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.844	-0.867	18.845	-0.714	-0.714	0.000	0.000	0.000	0.000
78	B	77	PRO	0	0.033	0.004	22.341	0.001	0.001	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.065	-0.050	19.371	0.009	0.009	0.000	0.000	0.000	0.000
80	B	79	PHE	0	0.021	0.018	17.638	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	80	LEU	0	0.064	0.031	20.418	-0.025	-0.025	0.000	0.000	0.000	0.000
82	B	81	GLY	0	0.043	0.032	22.268	0.012	0.012	0.000	0.000	0.000	0.000
83	B	82	ARG	1	0.828	0.895	14.874	1.056	1.056	0.000	0.000	0.000	0.000
84	B	83	TYR	0	0.026	0.012	17.807	-0.040	-0.040	0.000	0.000	0.000	0.000
85	B	84	MET	0	-0.033	-0.011	19.447	0.026	0.026	0.000	0.000	0.000	0.000
86	B	85	SER	0	-0.033	-0.031	18.073	0.059	0.059	0.000	0.000	0.000	0.000
87	B	86	ALA	0	-0.018	-0.006	15.656	0.027	0.027	0.000	0.000	0.000	0.000
88	B	87	LEU	0	-0.006	-0.009	17.066	0.013	0.013	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.024	-0.013	20.209	0.053	0.053	0.000	0.000	0.000	0.000
90	B	89	HIS	0	-0.056	-0.029	16.784	0.060	0.060	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.003	-0.009	15.937	0.053	0.053	0.000	0.000	0.000	0.000
92	B	91	LYS	1	0.839	0.920	18.467	0.352	0.352	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.916	0.960	20.909	0.251	0.251	0.000	0.000	0.000	0.000
94	B	93	TRP	0	-0.046	-0.019	12.843	0.000	0.000	0.000	0.000	0.000	0.000
95	B	94	LYS	1	0.842	0.914	19.177	0.355	0.355	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.048	-0.002	17.057	-0.062	-0.062	0.000	0.000	0.000	0.000
97	B	96	PRO	0	-0.011	0.009	19.315	0.027	0.027	0.000	0.000	0.000	0.000
98	B	97	GLN	0	0.101	0.054	21.130	-0.086	-0.086	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.021	-0.010	19.614	0.058	0.058	0.000	0.000	0.000	0.000
100	B	99	ASN	0	-0.009	-0.010	20.425	-0.016	-0.016	0.000	0.000	0.000	0.000
101	B	100	GLY	0	-0.001	0.007	22.925	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	101	LEU	0	-0.040	-0.012	18.235	-0.039	-0.039	0.000	0.000	0.000	0.000
103	B	102	THR	0	0.008	-0.007	19.989	0.040	0.040	0.000	0.000	0.000	0.000
104	B	103	SER	0	-0.016	-0.023	16.274	-0.167	-0.167	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.015	-0.009	13.148	0.049	0.049	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.901	0.953	15.252	0.186	0.186	0.000	0.000	0.000	0.000
107	B	106	TRP	0	0.016	0.009	9.777	-0.061	-0.061	0.000	0.000	0.000	0.000
108	B	107	ALA	0	-0.016	-0.027	13.326	0.105	0.105	0.000	0.000	0.000	0.000
109	B	108	ASP	-1	-0.825	-0.893	12.707	-0.411	-0.411	0.000	0.000	0.000	0.000
110	B	109	ASN	0	-0.039	-0.028	7.215	0.010	0.010	0.000	0.000	0.000	0.000
111	B	110	ASN	0	0.040	0.032	8.181	-0.283	-0.283	0.000	0.000	0.000	0.000
112	B	111	SER	0	0.009	0.006	6.783	-0.293	-0.293	0.000	0.000	0.000	0.000
113	B	112	TYR	0	0.042	0.002	4.455	-0.494	-0.275	0.000	-0.011	-0.208	0.000
114	B	113	LEU	0	0.032	0.018	6.573	-0.141	-0.141	0.000	0.000	0.000	0.000
115	B	114	ALA	0	0.020	0.017	9.838	0.082	0.082	0.000	0.000	0.000	0.000
116	B	115	THR	0	0.032	0.020	7.563	0.175	0.175	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.030	0.030	9.538	-0.051	-0.051	0.000	0.000	0.000	0.000
118	B	117	LEU	0	0.007	-0.003	11.294	0.167	0.167	0.000	0.000	0.000	0.000
119	B	118	LEU	0	-0.023	-0.016	13.695	0.130	0.130	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.009	-0.014	11.507	0.152	0.152	0.000	0.000	0.000	0.000
121	B	120	LEU	0	0.018	0.010	14.186	0.141	0.141	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.064	-0.018	16.723	0.222	0.222	0.000	0.000	0.000	0.000
123	B	122	GLN	0	-0.043	-0.012	16.014	0.236	0.236	0.000	0.000	0.000	0.000
124	B	123	ILE	0	-0.047	-0.002	15.132	0.044	0.044	0.000	0.000	0.000	0.000
125	B	124	GLU	-1	-0.960	-0.973	19.088	-0.697	-0.697	0.000	0.000	0.000	0.000
126	B	125	LEU	0	0.006	-0.008	17.488	-0.053	-0.053	0.000	0.000	0.000	0.000
127	B	126	LYS	1	0.916	0.965	21.495	0.762	0.762	0.000	0.000	0.000	0.000
128	B	127	PHE	0	-0.001	-0.010	17.417	-0.041	-0.041	0.000	0.000	0.000	0.000
129	B	128	ASN	0	0.022	0.005	22.120	0.125	0.125	0.000	0.000	0.000	0.000
130	B	129	PRO	0	0.029	0.019	20.727	0.060	0.060	0.000	0.000	0.000	0.000
131	B	130	PRO	0	0.021	0.018	23.984	-0.035	-0.035	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.044	0.039	23.366	0.003	0.003	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.052	-0.026	18.126	-0.025	-0.025	0.000	0.000	0.000	0.000
134	B	133	GLN	0	-0.017	-0.001	22.190	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	134	ASP	-1	-0.777	-0.869	24.900	-0.571	-0.571	0.000	0.000	0.000	0.000
136	B	135	ALA	0	-0.037	-0.033	22.162	0.021	0.021	0.000	0.000	0.000	0.000
137	B	136	TYR	0	-0.054	-0.032	19.798	0.033	0.033	0.000	0.000	0.000	0.000
138	B	137	TYR	0	-0.001	-0.024	22.230	0.001	0.001	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.858	0.913	25.016	0.554	0.554	0.000	0.000	0.000	0.000
140	B	139	ALA	0	0.016	0.008	20.085	0.028	0.028	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.845	0.931	22.196	0.821	0.821	0.000	0.000	0.000	0.000
142	B	141	ALA	0	-0.041	-0.010	23.798	0.036	0.036	0.000	0.000	0.000	0.000
143	B	142	GLY	0	0.020	0.016	23.800	0.046	0.046	0.000	0.000	0.000	0.000
144	B	143	GLU	-1	-0.914	-0.933	23.956	-0.418	-0.418	0.000	0.000	0.000	0.000
145	B	144	ALA	0	0.021	-0.001	18.924	-0.033	-0.033	0.000	0.000	0.000	0.000
146	B	145	ALA	0	0.017	0.022	19.041	-0.076	-0.076	0.000	0.000	0.000	0.000
147	B	146	ASN	0	0.034	0.005	19.510	-0.038	-0.038	0.000	0.000	0.000	0.000
148	B	147	PHE	0	0.050	0.039	17.351	-0.075	-0.075	0.000	0.000	0.000	0.000
149	B	148	CYS	0	-0.015	-0.009	14.993	-0.146	-0.146	0.000	0.000	0.000	0.000
150	B	149	ALA	0	-0.020	0.001	14.883	-0.111	-0.111	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.028	0.007	16.347	-0.059	-0.059	0.000	0.000	0.000	0.000
152	B	151	ILE	0	-0.008	0.010	11.955	-0.121	-0.121	0.000	0.000	0.000	0.000
153	B	152	LEU	0	-0.016	-0.007	10.159	-0.218	-0.218	0.000	0.000	0.000	0.000
154	B	153	ALA	0	-0.003	0.006	12.670	-0.056	-0.056	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.033	-0.052	14.910	0.010	0.010	0.000	0.000	0.000	0.000
156	B	155	CYS	0	-0.084	-0.035	9.403	-0.148	-0.148	0.000	0.000	0.000	0.000
157	B	156	ASN	0	-0.074	-0.038	9.564	-0.112	-0.112	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.826	0.924	3.761	3.647	3.848	0.001	-0.017	-0.185	0.000
159	B	158	THR	0	-0.020	-0.028	9.591	0.330	0.330	0.000	0.000	0.000	0.000
160	B	159	VAL	0	0.025	-0.003	9.890	-0.121	-0.121	0.000	0.000	0.000	0.000
161	B	160	GLY	0	-0.004	0.012	10.519	0.136	0.136	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.817	-0.880	6.171	-1.491	-1.491	0.000	0.000	0.000	0.000
163	B	162	LEU	0	0.015	0.005	2.852	-1.310	-0.434	0.097	-0.163	-0.810	0.000
164	B	163	GLY	0	0.030	0.006	2.352	-2.447	-1.365	1.800	-1.064	-1.817	-0.001
165	B	164	ASP	-1	-0.779	-0.870	1.799	-38.989	-37.282	15.872	-5.733	-11.847	-0.062
166	B	165	VAL	0	0.035	0.031	3.941	0.789	1.446	0.041	-0.085	-0.613	0.002
167	B	166	ARG	1	0.884	0.940	3.551	11.504	12.187	0.001	-0.085	-0.598	0.000
168	B	167	GLU	-1	-0.867	-0.934	2.038	-31.012	-33.177	12.839	-5.100	-5.574	-0.071
169	B	168	THR	0	0.010	-0.012	6.223	1.447	1.447	0.000	0.000	0.000	0.000
170	B	169	MET	0	-0.023	-0.021	8.750	0.849	0.849	0.000	0.000	0.000	0.000
171	B	170	SER	0	0.021	0.021	9.136	0.738	0.738	0.000	0.000	0.000	0.000
172	B	171	TYR	0	0.051	0.024	7.931	0.703	0.703	0.000	0.000	0.000	0.000
173	B	172	LEU	0	-0.031	-0.018	11.686	0.441	0.441	0.000	0.000	0.000	0.000
174	B	173	PHE	0	-0.007	-0.027	12.781	0.248	0.248	0.000	0.000	0.000	0.000
175	B	174	GLN	0	-0.003	0.012	12.796	0.399	0.399	0.000	0.000	0.000	0.000
176	B	175	HIS	0	-0.066	-0.023	14.887	0.304	0.304	0.000	0.000	0.000	0.000
177	B	176	ALA	0	0.002	-0.009	18.519	0.105	0.105	0.000	0.000	0.000	0.000
178	B	177	ASN	0	-0.030	-0.007	20.398	-0.010	-0.010	0.000	0.000	0.000	0.000
179	B	178	LEU	0	-0.006	-0.008	18.277	0.007	0.007	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.742	-0.870	22.686	-0.777	-0.777	0.000	0.000	0.000	0.000
181	B	180	SER	0	-0.096	-0.033	25.685	0.068	0.068	0.000	0.000	0.000	0.000
182	B	181	CYS	0	-0.038	-0.030	22.016	-0.052	-0.052	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.793	0.879	24.004	0.531	0.531	0.000	0.000	0.000	0.000
184	B	183	ARG	1	0.858	0.940	15.432	1.175	1.175	0.000	0.000	0.000	0.000
185	B	184	VAL	0	-0.011	0.000	22.442	0.005	0.005	0.000	0.000	0.000	0.000
186	B	185	LEU	0	-0.008	-0.007	17.987	0.016	0.016	0.000	0.000	0.000	0.000
187	B	186	ASN	0	0.052	0.015	22.567	0.026	0.026	0.000	0.000	0.000	0.000
188	B	187	VAL	0	-0.009	-0.006	21.368	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	188	VAL	0	0.030	0.027	23.994	0.020	0.020	0.000	0.000	0.000	0.000
190	B	189	CYS	0	-0.064	-0.041	25.296	0.028	0.028	0.000	0.000	0.000	0.000
191	B	190	LYS	1	0.972	0.976	26.862	0.032	0.032	0.000	0.000	0.000	0.000
192	B	191	THR	0	0.004	-0.003	28.915	0.008	0.008	0.000	0.000	0.000	0.000
193	B	192	CYS	0	-0.010	-0.030	27.068	0.005	0.005	0.000	0.000	0.000	0.000
194	B	193	GLY	0	0.057	0.053	29.822	-0.008	-0.008	0.000	0.000	0.000	0.000
195	B	194	GLN	0	-0.019	-0.028	28.525	0.002	0.002	0.000	0.000	0.000	0.000
196	B	195	GLN	0	-0.003	0.005	26.625	0.027	0.027	0.000	0.000	0.000	0.000
197	B	196	GLN	0	0.016	0.018	25.621	-0.019	-0.019	0.000	0.000	0.000	0.000
198	B	197	THR	0	-0.040	-0.027	21.639	0.005	0.005	0.000	0.000	0.000	0.000
199	B	198	THR	0	0.000	-0.006	24.173	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	199	LEU	0	-0.016	-0.006	17.793	0.001	0.001	0.000	0.000	0.000	0.000
201	B	200	LYS	1	0.865	0.914	21.730	0.765	0.765	0.000	0.000	0.000	0.000
202	B	201	GLY	0	0.058	0.054	20.457	-0.044	-0.044	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.039	0.009	13.745	-0.036	-0.036	0.000	0.000	0.000	0.000
204	B	203	GLU	-1	-0.893	-0.957	15.469	-1.452	-1.452	0.000	0.000	0.000	0.000
205	B	204	ALA	0	-0.048	-0.027	16.556	0.076	0.076	0.000	0.000	0.000	0.000
206	B	205	VAL	0	0.026	0.021	15.422	0.072	0.072	0.000	0.000	0.000	0.000
207	B	206	MET	0	-0.010	0.015	9.583	-0.099	-0.099	0.000	0.000	0.000	0.000
208	B	207	TYR	0	-0.006	-0.006	12.068	0.273	0.273	0.000	0.000	0.000	0.000
209	B	208	MET	0	-0.005	-0.002	2.744	-0.959	-0.366	0.138	-0.142	-0.589	0.001
210	B	209	GLY	0	-0.033	-0.019	8.746	0.272	0.272	0.000	0.000	0.000	0.000
211	B	210	THR	0	-0.046	-0.034	9.886	0.329	0.329	0.000	0.000	0.000	0.000
212	B	211	LEU	0	0.066	0.057	7.440	-0.239	-0.239	0.000	0.000	0.000	0.000
213	B	212	SER	0	-0.004	0.023	11.505	-0.079	-0.079	0.000	0.000	0.000	0.000
214	B	213	TYR	0	0.006	-0.038	15.275	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	214	GLU	-1	-0.783	-0.892	17.282	-0.396	-0.396	0.000	0.000	0.000	0.000
216	B	215	GLN	0	-0.048	-0.020	17.289	0.055	0.055	0.000	0.000	0.000	0.000
217	B	216	PHE	0	-0.015	-0.009	16.206	0.021	0.021	0.000	0.000	0.000	0.000
218	B	217	LYS	1	0.877	0.938	18.417	0.530	0.530	0.000	0.000	0.000	0.000
219	B	218	LYS	1	0.856	0.937	21.403	0.288	0.288	0.000	0.000	0.000	0.000
220	B	219	GLY	0	0.033	0.015	20.877	0.023	0.023	0.000	0.000	0.000	0.000
221	B	220	VAL	0	-0.093	-0.043	15.624	0.043	0.043	0.000	0.000	0.000	0.000
222	B	221	GLN	0	-0.008	-0.009	17.093	0.012	0.012	0.000	0.000	0.000	0.000
223	B	222	ILE	0	-0.016	-0.010	15.314	-0.028	-0.028	0.000	0.000	0.000	0.000
224	B	223	PRO	0	0.024	0.020	16.350	0.029	0.029	0.000	0.000	0.000	0.000
225	B	224	CYS	0	-0.011	0.000	19.330	-0.046	-0.046	0.000	0.000	0.000	0.000
226	B	225	THR	0	0.048	0.014	22.177	0.026	0.026	0.000	0.000	0.000	0.000
227	B	226	CYS	0	-0.019	0.009	24.632	0.024	0.024	0.000	0.000	0.000	0.000
228	B	227	GLY	0	0.068	0.031	22.103	0.028	0.028	0.000	0.000	0.000	0.000
229	B	228	LYS	1	0.886	0.938	22.950	-0.011	-0.011	0.000	0.000	0.000	0.000
230	B	229	GLN	0	-0.002	-0.014	17.673	-0.042	-0.042	0.000	0.000	0.000	0.000
231	B	230	ALA	0	0.011	0.020	21.052	0.005	0.005	0.000	0.000	0.000	0.000
232	B	231	THR	0	0.029	0.024	20.693	0.006	0.006	0.000	0.000	0.000	0.000
233	B	232	LYS	1	0.903	0.958	15.249	0.648	0.648	0.000	0.000	0.000	0.000
234	B	233	TYR	0	0.060	0.027	19.897	-0.016	-0.016	0.000	0.000	0.000	0.000
235	B	234	LEU	0	-0.034	-0.001	20.170	-0.013	-0.013	0.000	0.000	0.000	0.000
236	B	235	VAL	0	-0.002	0.002	22.298	0.048	0.048	0.000	0.000	0.000	0.000
237	B	236	GLN	0	0.000	-0.008	25.211	0.008	0.008	0.000	0.000	0.000	0.000
238	B	237	GLN	0	0.006	-0.003	20.046	-0.046	-0.046	0.000	0.000	0.000	0.000
239	B	238	GLU	-1	-0.798	-0.865	24.262	-0.497	-0.497	0.000	0.000	0.000	0.000
240	B	239	SER	0	0.048	0.002	20.248	-0.020	-0.020	0.000	0.000	0.000	0.000
241	B	240	PRO	0	0.056	0.036	22.006	0.014	0.014	0.000	0.000	0.000	0.000
242	B	241	PHE	0	-0.030	-0.008	15.542	0.004	0.004	0.000	0.000	0.000	0.000
243	B	242	VAL	0	-0.020	0.002	16.418	-0.007	-0.007	0.000	0.000	0.000	0.000
244	B	243	MET	0	-0.035	0.004	7.723	0.075	0.075	0.000	0.000	0.000	0.000
245	B	244	MET	0	-0.080	-0.022	11.457	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	245	SER	0	0.048	-0.005	6.394	-0.125	-0.125	0.000	0.000	0.000	0.000
247	B	246	ALA	0	-0.026	-0.021	6.363	0.395	0.395	0.000	0.000	0.000	0.000
248	B	247	PRO	0	0.024	0.025	3.111	-2.809	-0.633	0.264	-0.691	-1.749	0.007
249	B	248	PRO	0	-0.003	0.021	2.405	-6.441	-2.933	4.792	-1.631	-6.670	0.016
250	B	249	ALA	0	0.015	0.004	4.814	0.489	0.616	0.000	-0.014	-0.113	0.000
251	B	250	GLN	0	-0.029	-0.006	8.571	-0.506	-0.506	0.000	0.000	0.000	0.000
252	B	251	TYR	0	0.011	-0.004	10.747	-0.012	-0.012	0.000	0.000	0.000	0.000
253	B	252	GLU	-1	-0.863	-0.956	12.457	-0.053	-0.053	0.000	0.000	0.000	0.000
254	B	253	LEU	0	-0.083	-0.034	12.253	-0.066	-0.066	0.000	0.000	0.000	0.000
255	B	254	LYS	1	0.830	0.878	16.319	0.192	0.192	0.000	0.000	0.000	0.000
256	B	255	HIS	0	-0.009	-0.009	19.916	-0.056	-0.056	0.000	0.000	0.000	0.000
257	B	256	GLY	0	0.047	0.031	21.661	0.024	0.024	0.000	0.000	0.000	0.000
258	B	257	THR	0	-0.041	-0.017	19.094	-0.024	-0.024	0.000	0.000	0.000	0.000
259	B	258	PHE	0	-0.036	-0.010	14.493	-0.036	-0.036	0.000	0.000	0.000	0.000
260	B	259	THR	0	0.002	0.006	16.888	0.092	0.092	0.000	0.000	0.000	0.000
261	B	260	CYS	0	-0.022	-0.009	13.022	0.073	0.073	0.000	0.000	0.000	0.000
262	B	261	ALA	0	-0.008	0.003	10.478	-0.077	-0.077	0.000	0.000	0.000	0.000
263	B	262	SER	0	-0.011	-0.002	5.810	0.236	0.236	0.000	0.000	0.000	0.000
264	B	263	GLU	-1	-0.825	-0.905	6.725	-0.307	-0.307	0.000	0.000	0.000	0.000
265	B	264	TYR	0	-0.015	-0.016	2.503	-9.328	-2.271	5.651	-2.680	-10.028	-0.022
266	B	265	THR	0	-0.015	-0.011	4.901	0.732	0.832	0.000	-0.005	-0.096	0.000
267	B	266	GLY	0	0.031	0.013	5.960	0.109	0.109	0.000	0.000	0.000	0.000
268	B	267	ASN	0	0.012	-0.006	3.758	-1.021	-0.476	0.005	-0.192	-0.358	-0.001
269	B	268	TYR	0	0.030	0.026	2.260	-11.560	-1.519	6.742	-4.163	-12.619	0.033
270	B	269	GLN	0	-0.017	-0.008	2.016	-20.169	-17.314	9.853	-4.418	-8.290	0.038
271	B	270	CYS	0	-0.036	-0.025	3.116	-5.567	-5.863	0.172	1.252	-1.127	-0.002
272	B	271	GLY	0	0.011	0.029	3.807	-2.009	-1.764	0.000	-0.024	-0.221	0.000
273	B	272	HIS	0	-0.076	-0.059	5.233	-0.936	-0.936	0.000	0.000	0.000	0.000
274	B	273	TYR	0	0.001	-0.028	2.562	-0.583	1.925	1.467	-1.094	-2.880	-0.002
275	B	274	LYS	1	0.822	0.912	7.143	0.377	0.377	0.000	0.000	0.000	0.000
276	B	275	HIS	0	0.054	0.032	8.917	-0.124	-0.124	0.000	0.000	0.000	0.000
277	B	276	ILE	0	-0.006	0.010	10.956	0.227	0.227	0.000	0.000	0.000	0.000
278	B	277	THR	0	-0.036	-0.042	13.577	-0.104	-0.104	0.000	0.000	0.000	0.000
279	B	278	SER	0	-0.031	-0.004	16.433	0.134	0.134	0.000	0.000	0.000	0.000
280	B	279	LYS	1	0.882	0.927	19.264	0.657	0.657	0.000	0.000	0.000	0.000
281	B	280	GLU	-1	-0.761	-0.870	22.671	-0.308	-0.308	0.000	0.000	0.000	0.000
282	B	281	THR	0	-0.062	-0.037	22.883	0.048	0.048	0.000	0.000	0.000	0.000
283	B	282	LEU	0	-0.028	0.004	17.725	-0.059	-0.059	0.000	0.000	0.000	0.000
284	B	283	TYR	0	-0.026	-0.049	18.390	0.071	0.071	0.000	0.000	0.000	0.000
285	B	284	CYS	0	-0.006	-0.010	13.454	-0.082	-0.082	0.000	0.000	0.000	0.000
286	B	285	ILE	0	-0.002	-0.011	14.916	0.089	0.089	0.000	0.000	0.000	0.000
287	B	286	ASP	-1	-0.768	-0.875	13.239	-0.372	-0.372	0.000	0.000	0.000	0.000
288	B	287	GLY	0	0.072	0.043	13.941	0.106	0.106	0.000	0.000	0.000	0.000
289	B	288	ALA	0	-0.019	-0.011	14.987	-0.027	-0.027	0.000	0.000	0.000	0.000
290	B	289	LEU	0	-0.050	-0.018	17.271	0.051	0.051	0.000	0.000	0.000	0.000
291	B	290	LEU	0	0.005	0.008	17.967	-0.079	-0.079	0.000	0.000	0.000	0.000
292	B	291	THR	0	-0.018	-0.001	18.051	0.066	0.066	0.000	0.000	0.000	0.000
293	B	292	LYS	1	0.907	0.972	19.239	0.182	0.182	0.000	0.000	0.000	0.000
294	B	293	SER	0	-0.029	-0.017	19.533	0.035	0.035	0.000	0.000	0.000	0.000
295	B	294	SER	0	0.048	0.019	21.694	-0.037	-0.037	0.000	0.000	0.000	0.000
296	B	295	GLU	-1	-0.875	-0.938	20.444	-0.148	-0.148	0.000	0.000	0.000	0.000
297	B	296	TYR	0	-0.012	-0.021	11.373	-0.010	-0.010	0.000	0.000	0.000	0.000
298	B	297	LYS	1	0.958	1.018	14.928	-0.354	-0.354	0.000	0.000	0.000	0.000
299	B	298	GLY	0	0.008	0.001	12.206	0.082	0.082	0.000	0.000	0.000	0.000
300	B	299	PRO	0	-0.016	-0.003	7.704	-0.004	-0.004	0.000	0.000	0.000	0.000
301	B	300	ILE	0	0.026	0.031	7.015	-0.401	-0.401	0.000	0.000	0.000	0.000
302	B	301	THR	0	-0.035	-0.035	2.505	-1.561	-0.673	1.462	-0.604	-1.745	-0.004
303	B	302	ASP	-1	-0.768	-0.887	4.924	-6.584	-6.471	0.000	-0.003	-0.110	0.000
304	B	303	VAL	0	-0.033	-0.022	7.402	0.415	0.415	0.000	0.000	0.000	0.000
305	B	304	PHE	0	0.030	0.004	9.618	-0.043	-0.043	0.000	0.000	0.000	0.000
306	B	305	TYR	0	0.006	-0.044	13.735	0.247	0.247	0.000	0.000	0.000	0.000
307	B	306	LYS	1	0.982	0.984	17.235	0.610	0.610	0.000	0.000	0.000	0.000
308	B	307	GLU	-1	-0.847	-0.901	20.548	-0.577	-0.577	0.000	0.000	0.000	0.000
309	B	308	ASN	0	-0.016	-0.005	22.684	-0.027	-0.027	0.000	0.000	0.000	0.000
310	B	309	SER	0	-0.017	-0.022	25.932	0.002	0.002	0.000	0.000	0.000	0.000
311	B	310	TYR	0	0.006	0.013	24.967	0.039	0.039	0.000	0.000	0.000	0.000
312	B	311	THR	0	0.025	0.001	27.068	-0.007	-0.007	0.000	0.000	0.000	0.000
313	B	312	THR	0	-0.028	0.008	26.897	0.026	0.026	0.000	0.000	0.000	0.000
314	B	313	THR	0	0.018	0.002	28.798	0.017	0.017	0.000	0.000	0.000	0.000
315	B	314	ILE	0	-0.067	-0.025	26.579	0.029	0.029	0.000	0.000	0.000	0.000
316	B	315	LYS	0	0.018	0.011	30.689	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #317(B:401:TTT )