FMO DATABASE

FMODB ID: R1278

Calculation Name: 7CMD-A-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: 7CMD

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

Reference: K. Fukuzawa, K. Kato, C. Watanabe et. Al., Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins. J. Chem. Inf. Model. 2021, 61, 9, 4594-4612.

DOI: 10.1021/acs.jcim.1c00694

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	353
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4673524.804086
FMO2-HF: Nuclear repulsion	4545299.937829
FMO2-HF: Total energy	-128224.866257
FMO2-MP2: Total energy	-128591.502406

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.
-115.771	-76.843	60.760	-27.626	-72.063	0.055

Interactive mode: IFIE and PIEDA for fragment #353(A:601:TTT )

Summations of interaction energy for fragment #353(A:601: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.
-115.771	-76.843	60.76	-27.626	-72.063	-0.055

Interaction energy analysis for fragmet #353(A:601:TTT )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.034

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	A	0	ALA	1	0.845	0.901	51.687	0.072	0.072	0.000	0.000	0.000	0.000
2	A	1	GLU	-1	-0.735	-0.829	52.809	-0.075	-0.075	0.000	0.000	0.000	0.000
3	A	2	VAL	0	0.013	0.019	48.996	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	3	ARG	1	0.844	0.887	48.174	0.078	0.078	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.005	-0.013	45.956	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.006	0.013	40.624	0.004	0.004	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.912	0.951	43.435	0.131	0.131	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.009	-0.020	37.924	0.000	0.000	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.002	0.016	37.102	0.002	0.002	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.006	0.009	34.492	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.033	0.007	30.748	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.036	0.016	28.474	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.694	-0.832	27.678	-0.320	-0.320	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.061	-0.025	29.236	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.051	-0.015	30.474	0.006	0.006	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.036	-0.010	33.379	0.030	0.030	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.045	-0.011	34.528	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.012	-0.023	35.761	0.021	0.021	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.050	-0.046	39.027	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.007	0.024	38.355	0.009	0.009	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.026	-0.019	41.439	0.005	0.005	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.016	0.001	38.915	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.746	-0.839	42.303	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.012	-0.013	42.421	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.084	-0.057	43.035	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.022	0.002	41.078	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.015	-0.035	35.578	0.000	0.000	0.000	0.000	0.000	0.000
28	A	27	TYR	0	0.087	0.020	34.181	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.010	-0.003	33.500	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.113	-0.047	34.282	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.027	-0.015	36.956	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.030	0.005	33.983	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.054	0.067	32.119	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.007	-0.021	27.437	0.009	0.009	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.019	0.033	29.324	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.005	0.010	24.769	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.029	0.015	28.470	0.007	0.007	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.803	-0.898	26.883	-0.218	-0.218	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.066	0.033	23.613	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.044	-0.006	24.397	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.856	-0.909	25.300	-0.261	-0.261	0.000	0.000	0.000	0.000
42	A	41	VAL	0	-0.013	-0.024	27.110	0.021	0.021	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.019	-0.002	28.772	0.011	0.011	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.915	0.944	29.021	0.199	0.199	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.008	0.016	33.170	0.014	0.014	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.867	0.921	35.103	0.109	0.109	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.005	0.022	38.402	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.048	-0.025	37.099	0.008	0.008	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.052	0.003	40.682	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	SER	0	0.000	0.001	39.015	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.004	0.018	35.545	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.811	-0.887	38.723	-0.123	-0.123	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.051	-0.021	40.871	0.002	0.002	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.809	0.906	31.738	0.191	0.191	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.025	0.011	32.584	0.002	0.002	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.047	-0.028	31.911	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.015	0.000	26.332	0.004	0.004	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.005	-0.005	29.834	0.014	0.014	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.015	-0.013	25.114	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.043	0.019	27.220	0.022	0.022	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.085	-0.052	30.297	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.804	-0.913	32.818	-0.213	-0.213	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.807	-0.903	34.162	-0.249	-0.249	0.000	0.000	0.000	0.000
64	A	63	THR	0	0.005	0.008	34.760	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.010	0.016	31.760	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.792	0.878	29.990	0.244	0.244	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.002	0.017	29.959	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.737	-0.846	31.018	-0.266	-0.266	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.042	-0.021	26.859	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.053	-0.034	25.221	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.914	-0.960	26.976	-0.312	-0.312	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.031	-0.036	26.216	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.079	-0.076	22.190	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	73	HIS	0	0.014	0.036	22.138	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.018	-0.024	19.561	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.038	0.011	22.420	0.024	0.024	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.799	-0.845	17.974	-0.659	-0.659	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.016	0.002	21.225	0.010	0.010	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.083	-0.060	18.708	0.009	0.009	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.002	0.003	17.228	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.046	0.020	19.933	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.027	0.020	21.932	0.007	0.007	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.816	0.889	14.393	0.866	0.866	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.013	0.009	17.415	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.016	0.019	19.202	0.028	0.028	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.019	-0.013	18.302	0.037	0.037	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.026	0.014	15.406	0.023	0.023	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.026	0.019	16.892	0.032	0.032	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.074	-0.048	19.868	0.058	0.058	0.000	0.000	0.000	0.000
90	A	89	HIS	0	0.011	0.002	16.964	0.058	0.058	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.011	-0.004	15.457	0.049	0.049	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.870	0.956	17.963	0.291	0.291	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.906	0.959	20.523	0.167	0.167	0.000	0.000	0.000	0.000
94	A	93	TRP	0	-0.034	-0.030	12.389	0.036	0.036	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.822	0.913	19.119	0.203	0.203	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.045	-0.017	16.981	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.023	0.003	19.450	0.012	0.012	0.000	0.000	0.000	0.000
98	A	97	GLN	0	0.114	0.059	21.275	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.015	-0.009	19.719	0.037	0.037	0.000	0.000	0.000	0.000
100	A	99	ASN	0	-0.020	-0.023	20.983	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.014	0.002	22.549	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.019	0.012	18.575	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.005	-0.021	19.699	0.029	0.029	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.007	-0.015	16.556	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.004	0.006	13.093	0.018	0.018	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.907	0.966	15.256	0.068	0.068	0.000	0.000	0.000	0.000
107	A	106	TRP	0	0.047	0.040	9.725	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.039	-0.039	13.048	0.068	0.068	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.821	-0.893	12.253	-0.317	-0.317	0.000	0.000	0.000	0.000
110	A	109	ASN	0	0.037	0.019	6.860	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	110	ASN	0	0.052	0.036	7.415	-0.260	-0.260	0.000	0.000	0.000	0.000
112	A	111	CYS	0	-0.023	0.005	7.208	-0.153	-0.153	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.023	-0.003	4.973	-0.206	-0.206	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.029	0.016	6.988	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.006	0.007	10.213	0.068	0.068	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.038	0.009	7.884	0.109	0.109	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.024	0.018	9.783	0.009	0.009	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.011	0.004	11.599	0.089	0.089	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.023	-0.008	13.719	0.090	0.090	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.014	-0.021	11.916	0.075	0.075	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.016	0.004	14.528	0.076	0.076	0.000	0.000	0.000	0.000
122	A	121	GLN	0	-0.054	0.001	17.013	0.117	0.117	0.000	0.000	0.000	0.000
123	A	122	GLN	0	0.013	0.041	17.391	0.059	0.059	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.034	-0.012	15.308	0.050	0.050	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.955	-0.958	19.366	-0.376	-0.376	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.003	-0.004	17.465	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.958	0.978	21.405	0.412	0.412	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.016	0.001	18.022	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.058	0.018	23.034	0.075	0.075	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.019	0.007	20.957	0.034	0.034	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.048	0.034	24.242	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.029	0.039	23.045	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.036	-0.023	18.104	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.062	-0.034	22.074	0.020	0.020	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.805	-0.877	25.133	-0.338	-0.338	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.038	-0.023	21.837	0.014	0.014	0.000	0.000	0.000	0.000
137	A	136	TYR	0	0.005	-0.026	19.970	0.019	0.019	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.014	-0.005	22.542	0.021	0.021	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.870	0.909	25.493	0.358	0.358	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.025	-0.008	20.596	0.013	0.013	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.799	0.894	22.588	0.362	0.362	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.044	-0.010	23.951	0.024	0.024	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.026	0.016	23.433	0.025	0.025	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.886	-0.923	23.926	-0.312	-0.312	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.026	0.010	19.005	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.001	0.010	19.156	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.038	0.022	19.501	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.045	0.029	16.949	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.014	-0.015	14.709	-0.084	-0.084	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.024	0.007	14.590	-0.091	-0.091	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.032	0.010	16.247	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.011	0.006	11.464	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.000	0.010	9.979	-0.123	-0.123	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.007	0.013	12.273	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.035	-0.052	14.545	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.084	-0.026	9.023	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.069	-0.033	8.955	-0.184	-0.184	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.846	0.950	5.051	2.868	2.868	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.038	-0.023	9.424	0.363	0.363	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.018	-0.002	9.869	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.028	-0.006	10.812	0.079	0.079	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.869	-0.894	5.414	-2.198	-2.198	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.031	-0.008	2.238	-1.140	-0.431	1.696	-0.412	-1.994	0.001
164	A	163	GLY	0	0.063	0.033	2.586	-5.040	-2.680	1.015	-1.364	-2.011	-0.017
165	A	164	ASP	-1	-0.750	-0.859	1.796	-35.566	-33.129	18.550	-7.827	-13.159	-0.073
166	A	165	VAL	0	0.028	0.008	3.548	0.212	0.573	0.106	0.325	-0.792	0.003
167	A	166	ARG	1	0.871	0.926	3.990	5.918	6.346	0.000	-0.021	-0.407	0.000
168	A	167	GLU	-1	-0.779	-0.862	5.002	-2.430	-2.112	0.000	-0.006	-0.312	0.000
169	A	168	THR	0	0.019	-0.021	6.892	0.478	0.478	0.000	0.000	0.000	0.000
170	A	169	MET	0	-0.038	-0.017	9.183	0.357	0.357	0.000	0.000	0.000	0.000
171	A	170	SER	0	0.005	0.013	10.484	0.262	0.262	0.000	0.000	0.000	0.000
172	A	171	TYR	0	-0.037	-0.027	7.608	0.328	0.328	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.026	-0.019	12.836	0.172	0.172	0.000	0.000	0.000	0.000
174	A	173	PHE	0	0.007	-0.020	12.981	0.123	0.123	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.012	0.006	15.096	0.120	0.120	0.000	0.000	0.000	0.000
176	A	175	HIS	0	0.007	0.023	16.799	0.118	0.118	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.026	-0.001	19.734	0.065	0.065	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.057	-0.024	21.445	0.009	0.009	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.006	-0.014	18.408	0.015	0.015	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.786	-0.891	22.731	-0.477	-0.477	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.079	-0.049	25.614	0.027	0.027	0.000	0.000	0.000	0.000
182	A	181	CYS	0	-0.037	0.009	21.013	0.028	0.028	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.909	0.934	23.651	0.261	0.261	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.856	0.927	15.074	0.621	0.621	0.000	0.000	0.000	0.000
185	A	184	VAL	0	-0.019	0.006	22.346	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.044	-0.022	17.797	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.031	-0.005	22.273	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	VAL	0	-0.021	-0.018	20.724	0.006	0.006	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.020	0.013	23.533	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	CYM	-1	-0.840	-0.778	25.430	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.937	0.952	27.520	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	191	THR	0	-0.067	-0.104	29.713	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	CYS	0	-0.020	-0.062	28.292	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.032	0.009	29.751	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.029	-0.017	27.442	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	GLN	0	-0.012	0.002	24.305	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	196	GLN	0	0.031	0.009	24.688	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.014	0.001	20.896	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.011	-0.022	23.458	0.014	0.014	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.036	-0.018	17.516	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.895	0.928	21.588	0.431	0.431	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.069	0.052	20.746	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.033	0.016	15.093	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.884	-0.951	15.561	-0.829	-0.829	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.070	-0.033	16.498	0.026	0.026	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.030	0.024	15.438	0.047	0.047	0.000	0.000	0.000	0.000
207	A	206	MET	0	-0.038	0.001	10.054	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	207	TYR	0	-0.010	0.007	11.906	0.105	0.105	0.000	0.000	0.000	0.000
209	A	208	MET	0	-0.015	0.010	3.316	-0.529	-0.041	0.041	-0.089	-0.440	0.000
210	A	209	GLY	0	-0.009	-0.011	8.533	0.149	0.149	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.079	-0.052	9.672	0.216	0.216	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.063	0.052	7.482	-0.170	-0.170	0.000	0.000	0.000	0.000
213	A	212	SER	0	-0.027	-0.005	11.552	-0.084	-0.084	0.000	0.000	0.000	0.000
214	A	213	TYR	0	0.019	-0.050	15.333	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.799	-0.906	17.652	-0.085	-0.085	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.028	-0.022	17.368	0.020	0.020	0.000	0.000	0.000	0.000
217	A	216	PHE	0	-0.008	-0.007	16.692	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.868	0.942	18.720	0.171	0.171	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.856	0.943	22.189	0.039	0.039	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.033	0.007	21.359	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.051	-0.010	15.915	0.036	0.036	0.000	0.000	0.000	0.000
222	A	221	NME	0	0.042	0.027	17.103	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	230	ACE	0	0.031	0.010	22.637	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	THR	0	-0.080	-0.042	21.608	0.025	0.025	0.000	0.000	0.000	0.000
225	A	232	LYS	1	0.919	0.975	15.137	0.305	0.305	0.000	0.000	0.000	0.000
226	A	233	TYR	0	0.036	0.024	20.457	0.018	0.018	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.019	0.002	20.091	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	235	VAL	0	0.015	0.002	22.181	0.024	0.024	0.000	0.000	0.000	0.000
229	A	236	GLN	0	0.021	-0.002	24.941	0.011	0.011	0.000	0.000	0.000	0.000
230	A	237	GLN	0	-0.044	-0.028	19.968	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.800	-0.859	24.002	-0.243	-0.243	0.000	0.000	0.000	0.000
232	A	239	SER	0	-0.011	-0.018	20.702	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	240	PRO	0	0.069	0.048	21.067	0.025	0.025	0.000	0.000	0.000	0.000
234	A	241	PHE	0	-0.035	-0.026	15.669	0.012	0.012	0.000	0.000	0.000	0.000
235	A	242	VAL	0	-0.013	-0.002	16.323	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	243	MET	0	-0.041	0.001	7.689	0.063	0.063	0.000	0.000	0.000	0.000
237	A	244	MET	0	-0.070	-0.024	11.612	-0.056	-0.056	0.000	0.000	0.000	0.000
238	A	245	SER	0	0.018	-0.008	6.359	0.082	0.082	0.000	0.000	0.000	0.000
239	A	246	ALA	0	0.014	-0.009	6.111	0.071	0.071	0.000	0.000	0.000	0.000
240	A	247	PRO	0	0.001	0.017	2.681	-3.279	-0.455	1.304	-1.033	-3.094	0.012
241	A	248	PRO	0	-0.008	0.011	2.392	-6.879	-3.101	4.228	-1.477	-6.530	0.017
242	A	249	ALA	0	0.017	0.017	4.933	0.128	0.277	0.000	-0.016	-0.133	0.000
243	A	250	GLN	0	-0.031	-0.021	8.711	-0.463	-0.463	0.000	0.000	0.000	0.000
244	A	251	TYR	0	-0.010	-0.011	10.948	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	252	GLU	-1	-0.805	-0.902	12.754	0.200	0.200	0.000	0.000	0.000	0.000
246	A	253	LEU	0	-0.073	-0.019	12.230	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	254	LYS	1	0.832	0.901	16.236	-0.112	-0.112	0.000	0.000	0.000	0.000
248	A	255	HIS	0	0.001	-0.015	19.936	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	256	GLY	0	0.016	0.017	21.652	0.010	0.010	0.000	0.000	0.000	0.000
250	A	257	THR	0	-0.102	-0.060	19.471	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	258	PHE	0	-0.041	-0.024	14.904	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	259	THR	0	-0.015	-0.006	17.196	0.027	0.027	0.000	0.000	0.000	0.000
253	A	260	CYS	0	-0.037	-0.018	13.074	0.032	0.032	0.000	0.000	0.000	0.000
254	A	261	ALA	0	0.025	0.008	10.508	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	262	SER	0	-0.003	0.001	6.020	0.238	0.238	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.835	-0.904	7.057	0.563	0.563	0.000	0.000	0.000	0.000
257	A	264	TYR	0	-0.014	-0.014	2.434	-9.815	-3.383	6.337	-2.789	-9.980	-0.026
258	A	265	THR	0	-0.020	-0.013	4.902	0.697	0.827	0.000	-0.005	-0.124	0.000
259	A	266	GLY	0	0.026	0.023	5.624	0.215	0.215	0.000	0.000	0.000	0.000
260	A	267	ASN	0	-0.012	-0.018	3.219	-2.008	-0.780	0.056	-0.530	-0.754	-0.004
261	A	268	TYR	0	0.065	0.040	2.134	-12.275	-3.803	10.008	-4.745	-13.735	0.008
262	A	269	GLN	0	0.010	0.005	1.937	-26.299	-23.545	13.904	-5.712	-10.947	0.043
263	A	270	CYS	0	-0.027	-0.001	3.189	-6.634	-6.833	0.047	1.103	-0.951	0.003
264	A	271	GLY	0	-0.009	0.017	3.583	-1.824	-1.526	0.002	-0.050	-0.249	0.000
265	A	272	HIS	0	-0.037	-0.048	5.383	-1.057	-0.954	0.000	-0.004	-0.099	0.000
266	A	273	TYR	0	0.026	0.005	2.414	-2.574	-0.742	1.615	-0.770	-2.677	-0.005
267	A	274	LYS	1	0.830	0.908	7.079	-0.289	-0.289	0.000	0.000	0.000	0.000
268	A	275	HIS	0	0.018	0.014	8.872	-0.139	-0.139	0.000	0.000	0.000	0.000
269	A	276	ILE	0	-0.012	-0.001	11.244	0.124	0.124	0.000	0.000	0.000	0.000
270	A	277	THR	0	-0.038	-0.054	13.916	-0.071	-0.071	0.000	0.000	0.000	0.000
271	A	278	SER	0	0.016	-0.003	16.882	0.073	0.073	0.000	0.000	0.000	0.000
272	A	279	LYS	1	0.845	0.931	19.766	0.243	0.243	0.000	0.000	0.000	0.000
273	A	280	GLU	-1	-0.776	-0.861	23.052	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	281	THR	0	-0.022	-0.009	23.523	0.027	0.027	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.021	0.013	17.828	-0.033	-0.033	0.000	0.000	0.000	0.000
276	A	283	TYR	0	-0.055	-0.061	18.866	0.038	0.038	0.000	0.000	0.000	0.000
277	A	284	CYS	0	-0.037	-0.027	14.329	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	285	ILE	0	0.023	0.004	14.998	0.040	0.040	0.000	0.000	0.000	0.000
279	A	286	ASP	-1	-0.784	-0.875	13.503	0.117	0.117	0.000	0.000	0.000	0.000
280	A	287	GLY	0	0.078	0.043	14.117	0.046	0.046	0.000	0.000	0.000	0.000
281	A	288	ALA	0	-0.046	-0.018	15.174	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	289	LEU	0	-0.038	-0.009	17.449	0.027	0.027	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.003	0.000	18.336	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	291	THR	0	-0.011	0.002	18.436	0.035	0.035	0.000	0.000	0.000	0.000
285	A	292	LYS	1	0.974	0.999	19.811	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	293	SER	0	-0.044	-0.048	19.872	0.026	0.026	0.000	0.000	0.000	0.000
287	A	294	SER	0	0.016	0.014	21.933	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	295	GLU	-1	-0.758	-0.831	20.470	0.112	0.112	0.000	0.000	0.000	0.000
289	A	296	TYR	0	-0.010	-0.025	12.548	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	297	LYS	1	0.924	0.946	14.603	-0.610	-0.610	0.000	0.000	0.000	0.000
291	A	298	GLY	0	-0.003	0.002	11.946	0.005	0.005	0.000	0.000	0.000	0.000
292	A	299	PRO	0	-0.018	0.000	7.205	0.002	0.002	0.000	0.000	0.000	0.000
293	A	300	ILE	0	0.023	0.024	7.149	-0.241	-0.241	0.000	0.000	0.000	0.000
294	A	301	THR	0	-0.022	-0.017	2.660	-1.740	-0.633	0.924	-0.477	-1.554	-0.002
295	A	302	ASP	-1	-0.708	-0.841	4.922	-4.020	-3.915	0.000	-0.003	-0.102	0.000
296	A	303	VAL	0	-0.010	0.003	7.676	0.187	0.187	0.000	0.000	0.000	0.000
297	A	304	PHE	0	0.023	0.005	9.787	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	305	TYR	0	-0.004	-0.035	14.008	0.129	0.129	0.000	0.000	0.000	0.000
299	A	306	LYS	1	0.925	0.960	17.553	0.322	0.322	0.000	0.000	0.000	0.000
300	A	307	GLU	-1	-0.842	-0.881	20.504	-0.262	-0.262	0.000	0.000	0.000	0.000
301	A	308	ASN	0	-0.028	-0.004	22.865	0.007	0.007	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.014	-0.033	26.041	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	310	TYR	0	0.030	0.016	24.603	0.024	0.024	0.000	0.000	0.000	0.000
304	A	311	THR	0	-0.011	-0.024	26.984	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	312	THR	0	-0.042	0.006	26.704	0.018	0.018	0.000	0.000	0.000	0.000
306	A	313	THR	0	-0.014	-0.019	28.693	0.004	0.004	0.000	0.000	0.000	0.000
307	A	314	ILE	0	-0.065	-0.022	26.383	0.011	0.011	0.000	0.000	0.000	0.000
308	A	315	LYS	0	0.047	0.036	30.448	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	701	HOH	0	-0.031	-0.040	21.921	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	703	HOH	0	-0.011	-0.042	30.241	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	704	HOH	0	-0.023	-0.034	21.813	0.019	0.019	0.000	0.000	0.000	0.000
312	A	705	HOH	0	-0.058	-0.057	6.067	0.059	0.059	0.000	0.000	0.000	0.000
313	A	706	HOH	0	-0.003	-0.011	27.519	0.000	0.000	0.000	0.000	0.000	0.000
314	A	707	HOH	0	-0.044	-0.040	12.378	0.010	0.010	0.000	0.000	0.000	0.000
315	A	708	HOH	0	-0.075	-0.060	37.204	0.004	0.004	0.000	0.000	0.000	0.000
316	A	709	HOH	0	0.016	0.001	42.409	0.002	0.002	0.000	0.000	0.000	0.000
317	A	710	HOH	0	0.021	0.006	22.601	0.007	0.007	0.000	0.000	0.000	0.000
318	A	711	HOH	0	-0.030	-0.032	3.119	-2.008	-1.430	0.045	-0.287	-0.337	-0.002
319	A	712	HOH	0	-0.048	-0.044	47.665	0.000	0.000	0.000	0.000	0.000	0.000
320	A	713	HOH	0	-0.037	-0.023	11.516	0.004	0.004	0.000	0.000	0.000	0.000
321	A	714	HOH	0	0.011	-0.001	10.990	0.064	0.064	0.000	0.000	0.000	0.000
322	A	715	HOH	0	0.011	0.014	17.239	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	716	HOH	0	-0.025	-0.036	9.908	0.036	0.036	0.000	0.000	0.000	0.000
324	A	717	HOH	0	0.023	0.019	32.872	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	718	HOH	0	-0.028	-0.028	2.405	-0.029	2.143	0.882	-1.433	-1.621	-0.013
326	A	720	HOH	0	-0.052	-0.046	5.451	-0.152	-0.152	0.000	0.000	0.000	0.000
327	A	721	HOH	0	-0.002	-0.010	23.979	0.008	0.008	0.000	0.000	0.000	0.000
328	A	722	HOH	0	0.003	-0.016	7.442	0.036	0.036	0.000	0.000	0.000	0.000
329	A	723	HOH	0	-0.007	-0.022	7.915	0.040	0.040	0.000	0.000	0.000	0.000
330	A	724	HOH	0	0.009	0.012	22.692	0.004	0.004	0.000	0.000	0.000	0.000
331	A	725	HOH	0	-0.029	-0.025	30.488	0.006	0.006	0.000	0.000	0.000	0.000
332	A	726	HOH	0	-0.042	-0.040	5.869	-0.261	-0.261	0.000	0.000	0.000	0.000
333	A	727	HOH	0	0.039	0.018	9.267	-0.053	-0.053	0.000	0.000	0.000	0.000
334	A	728	HOH	0	-0.020	-0.018	16.827	0.012	0.012	0.000	0.000	0.000	0.000
335	A	729	HOH	0	-0.015	-0.012	4.203	-0.276	-0.238	0.000	-0.003	-0.035	0.000
336	A	731	HOH	0	-0.053	-0.039	32.795	0.002	0.002	0.000	0.000	0.000	0.000
337	A	732	HOH	0	-0.020	-0.029	22.455	-0.011	-0.011	0.000	0.000	0.000	0.000
338	A	733	HOH	0	0.043	0.026	20.306	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	734	HOH	0	0.050	0.036	4.774	0.335	0.361	0.000	-0.001	-0.026	0.000
340	A	735	HOH	0	0.041	0.028	43.367	0.000	0.000	0.000	0.000	0.000	0.000
341	A	736	HOH	0	0.007	-0.011	21.612	0.019	0.019	0.000	0.000	0.000	0.000
342	A	737	HOH	0	-0.030	-0.024	26.365	0.001	0.001	0.000	0.000	0.000	0.000
343	A	738	HOH	0	0.012	0.008	24.963	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	739	HOH	0	0.013	0.003	8.877	-0.027	-0.027	0.000	0.000	0.000	0.000
345	A	740	HOH	0	-0.019	-0.015	27.882	0.000	0.000	0.000	0.000	0.000	0.000
346	A	741	HOH	0	0.039	0.026	29.419	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	742	HOH	0	0.051	0.040	16.574	-0.006	-0.006	0.000	0.000	0.000	0.000
348	A	744	HOH	0	0.004	0.004	10.099	0.061	0.061	0.000	0.000	0.000	0.000
349	A	745	HOH	0	0.003	0.004	23.871	0.013	0.013	0.000	0.000	0.000	0.000
350	A	746	HOH	0	-0.064	-0.052	22.226	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	748	HOH	0	0.007	-0.002	14.990	-0.024	-0.024	0.000	0.000	0.000	0.000
352	A	749	HOH	0	0.034	0.029	13.165	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #353(A:601:TTT )