FMO DATABASE

FMODB ID: Z284N

Calculation Name: 7CMD-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: 7CMD

Chain ID: B

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	355
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4723094.210675
FMO2-HF: Nuclear repulsion	4594053.872146
FMO2-HF: Total energy	-129040.338529
FMO2-MP2: Total energy	-129409.423656

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.
-111.408	-82.313	66.655	-27.495	-68.256	0.007

Interactive mode: IFIE and PIEDA for fragment #355(B:502:TTT )

Summations of interaction energy for fragment #355(B:502: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.
-111.408	-82.313	66.655	-27.495	-68.256	-0.007

Interaction energy analysis for fragmet #355(B:502:TTT )

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 : 0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	B	0	ALA	1	0.839	0.902	51.410	0.054	0.054	0.000	0.000	0.000	0.000
2	B	1	GLU	-1	-0.810	-0.898	52.298	-0.067	-0.067	0.000	0.000	0.000	0.000
3	B	2	VAL	0	0.005	-0.006	49.056	-0.001	-0.001	0.000	0.000	0.000	0.000
4	B	3	ARG	1	0.884	0.947	46.259	0.077	0.077	0.000	0.000	0.000	0.000
5	B	4	THR	0	-0.029	-0.024	45.790	-0.003	-0.003	0.000	0.000	0.000	0.000
6	B	5	ILE	0	0.015	0.025	40.642	0.003	0.003	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.894	0.950	43.263	0.162	0.162	0.000	0.000	0.000	0.000
8	B	7	VAL	0	-0.017	-0.023	37.861	-0.001	-0.001	0.000	0.000	0.000	0.000
9	B	8	PHE	0	0.022	0.017	36.893	0.005	0.005	0.000	0.000	0.000	0.000
10	B	9	THR	0	-0.006	-0.010	34.073	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	10	THR	0	0.058	0.012	30.796	-0.010	-0.010	0.000	0.000	0.000	0.000
12	B	11	VAL	0	0.020	0.008	28.274	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	12	ASP	-1	-0.734	-0.858	27.390	-0.422	-0.422	0.000	0.000	0.000	0.000
14	B	13	ASN	0	-0.059	-0.017	29.045	0.008	0.008	0.000	0.000	0.000	0.000
15	B	14	ILE	0	-0.041	-0.007	30.611	0.010	0.010	0.000	0.000	0.000	0.000
16	B	15	ASN	0	-0.033	-0.020	33.392	0.037	0.037	0.000	0.000	0.000	0.000
17	B	16	LEU	0	-0.054	-0.006	34.325	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	17	HIS	0	-0.017	-0.019	35.282	0.029	0.029	0.000	0.000	0.000	0.000
19	B	18	THR	0	-0.045	-0.021	38.624	0.004	0.004	0.000	0.000	0.000	0.000
20	B	19	GLN	0	-0.006	0.001	38.003	0.016	0.016	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.005	0.001	41.365	0.002	0.002	0.000	0.000	0.000	0.000
22	B	21	VAL	0	-0.005	0.003	38.881	0.000	0.000	0.000	0.000	0.000	0.000
23	B	22	ASP	-1	-0.744	-0.872	42.273	-0.088	-0.088	0.000	0.000	0.000	0.000
24	B	23	MET	0	-0.068	-0.015	42.475	0.000	0.000	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.096	-0.056	43.491	0.008	0.008	0.000	0.000	0.000	0.000
26	B	25	MET	0	0.024	0.015	40.533	0.003	0.003	0.000	0.000	0.000	0.000
27	B	26	THR	0	-0.048	-0.061	35.721	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	27	TYR	0	0.079	0.008	33.943	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	28	GLY	0	-0.002	-0.008	33.297	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	29	GLN	0	-0.097	-0.023	33.999	0.002	0.002	0.000	0.000	0.000	0.000
31	B	30	GLN	0	-0.005	0.020	37.224	0.001	0.001	0.000	0.000	0.000	0.000
32	B	31	PHE	0	0.058	0.016	33.938	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.016	0.031	32.365	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	33	PRO	0	-0.023	-0.026	27.054	0.005	0.005	0.000	0.000	0.000	0.000
35	B	34	THR	0	0.023	0.006	29.069	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.014	-0.012	24.365	0.001	0.001	0.000	0.000	0.000	0.000
37	B	36	LEU	0	0.002	0.008	28.176	0.003	0.003	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.841	-0.921	27.229	-0.276	-0.276	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.056	0.023	23.694	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	39	ALA	0	-0.084	-0.029	23.785	0.003	0.003	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.843	-0.901	25.052	-0.220	-0.220	0.000	0.000	0.000	0.000
42	B	41	VAL	0	0.005	-0.010	26.920	0.026	0.026	0.000	0.000	0.000	0.000
43	B	42	THR	0	0.045	0.010	28.465	0.014	0.014	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.832	0.905	31.083	0.118	0.118	0.000	0.000	0.000	0.000
45	B	44	ILE	0	0.022	0.014	31.633	0.015	0.015	0.000	0.000	0.000	0.000
46	B	45	LYS	1	0.878	0.948	35.194	0.068	0.068	0.000	0.000	0.000	0.000
47	B	46	PRO	0	0.026	0.036	38.638	0.002	0.002	0.000	0.000	0.000	0.000
48	B	47	HIS	0	-0.040	-0.028	37.050	0.010	0.010	0.000	0.000	0.000	0.000
49	B	48	ASN	0	0.094	0.024	40.654	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	49	SER	0	-0.024	-0.019	38.762	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	50	HIS	0	0.005	0.018	35.538	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.806	-0.888	38.872	-0.144	-0.144	0.000	0.000	0.000	0.000
53	B	52	GLY	0	-0.031	-0.012	40.745	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	53	LYS	1	0.862	0.932	32.634	0.215	0.215	0.000	0.000	0.000	0.000
55	B	54	THR	0	0.025	0.010	32.414	0.012	0.012	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.065	-0.030	31.632	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	56	TYR	0	0.023	0.009	26.874	0.002	0.002	0.000	0.000	0.000	0.000
58	B	57	VAL	0	0.013	0.005	29.364	0.018	0.018	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.004	-0.005	24.603	-0.028	-0.028	0.000	0.000	0.000	0.000
60	B	59	PRO	0	0.041	0.010	26.872	0.022	0.022	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.025	-0.011	29.974	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.825	-0.907	32.732	-0.228	-0.228	0.000	0.000	0.000	0.000
63	B	62	ASP	-1	-0.854	-0.942	33.955	-0.275	-0.275	0.000	0.000	0.000	0.000
64	B	63	THR	0	-0.003	0.004	34.604	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	64	LEU	0	0.001	0.015	31.683	-0.017	-0.017	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.848	0.909	29.963	0.259	0.259	0.000	0.000	0.000	0.000
67	B	66	VAL	0	0.007	0.013	29.820	-0.031	-0.031	0.000	0.000	0.000	0.000
68	B	67	GLU	-1	-0.763	-0.869	30.852	-0.340	-0.340	0.000	0.000	0.000	0.000
69	B	68	ALA	0	-0.071	-0.040	26.782	-0.033	-0.033	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.051	-0.037	24.943	-0.052	-0.052	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.920	-0.970	26.937	-0.422	-0.422	0.000	0.000	0.000	0.000
72	B	71	TYR	0	-0.047	-0.048	26.226	-0.033	-0.033	0.000	0.000	0.000	0.000
73	B	72	TYR	0	-0.065	-0.059	22.003	-0.062	-0.062	0.000	0.000	0.000	0.000
74	B	73	HIS	0	0.005	0.023	22.002	-0.123	-0.123	0.000	0.000	0.000	0.000
75	B	74	THR	0	0.012	-0.005	19.492	-0.036	-0.036	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.052	0.024	22.319	0.037	0.037	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.821	-0.852	17.670	-0.647	-0.647	0.000	0.000	0.000	0.000
78	B	77	PRO	0	0.037	0.011	21.229	0.003	0.003	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.086	-0.061	18.603	0.007	0.007	0.000	0.000	0.000	0.000
80	B	79	PHE	0	0.014	0.008	17.058	-0.010	-0.010	0.000	0.000	0.000	0.000
81	B	80	LEU	0	0.047	0.015	19.656	-0.024	-0.024	0.000	0.000	0.000	0.000
82	B	81	GLY	0	0.029	0.026	21.722	0.014	0.014	0.000	0.000	0.000	0.000
83	B	82	ARG	1	0.799	0.872	14.779	0.908	0.908	0.000	0.000	0.000	0.000
84	B	83	TYR	0	-0.014	-0.018	17.543	-0.032	-0.032	0.000	0.000	0.000	0.000
85	B	84	MET	0	-0.018	0.002	18.903	0.021	0.021	0.000	0.000	0.000	0.000
86	B	85	SER	0	-0.023	-0.004	18.115	0.036	0.036	0.000	0.000	0.000	0.000
87	B	86	ALA	0	0.021	0.001	15.416	0.022	0.022	0.000	0.000	0.000	0.000
88	B	87	LEU	0	0.017	0.016	16.929	0.025	0.025	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.031	-0.023	19.816	0.043	0.043	0.000	0.000	0.000	0.000
90	B	89	HIS	0	0.015	-0.002	16.608	0.057	0.057	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.025	0.003	15.298	0.048	0.048	0.000	0.000	0.000	0.000
92	B	91	LYS	1	0.842	0.941	17.899	0.323	0.323	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.889	0.941	20.482	0.283	0.283	0.000	0.000	0.000	0.000
94	B	93	TRP	0	-0.056	-0.022	12.284	-0.031	-0.031	0.000	0.000	0.000	0.000
95	B	94	LYS	1	0.940	0.964	18.959	0.320	0.320	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.025	-0.008	16.933	-0.067	-0.067	0.000	0.000	0.000	0.000
97	B	96	PRO	0	-0.029	0.003	19.024	0.033	0.033	0.000	0.000	0.000	0.000
98	B	97	GLN	0	0.122	0.065	21.122	-0.077	-0.077	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.014	-0.005	19.498	0.054	0.054	0.000	0.000	0.000	0.000
100	B	99	ASN	0	-0.016	-0.024	20.794	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	100	GLY	0	0.002	0.006	23.620	-0.016	-0.016	0.000	0.000	0.000	0.000
102	B	101	LEU	0	-0.013	0.016	19.264	-0.020	-0.020	0.000	0.000	0.000	0.000
103	B	102	THR	0	-0.006	-0.020	19.434	0.044	0.044	0.000	0.000	0.000	0.000
104	B	103	SER	0	-0.006	-0.019	16.148	-0.155	-0.155	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.012	-0.018	12.929	0.043	0.043	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.870	0.929	15.125	0.210	0.210	0.000	0.000	0.000	0.000
107	B	106	TRP	0	0.001	0.017	9.727	-0.013	-0.013	0.000	0.000	0.000	0.000
108	B	107	ALA	0	0.027	0.011	13.027	0.141	0.141	0.000	0.000	0.000	0.000
109	B	108	ASP	-1	-0.820	-0.883	12.611	-0.478	-0.478	0.000	0.000	0.000	0.000
110	B	109	ASN	0	0.009	0.007	7.368	-0.060	-0.060	0.000	0.000	0.000	0.000
111	B	110	ASN	0	0.032	0.019	7.818	-0.505	-0.505	0.000	0.000	0.000	0.000
112	B	111	CYS	0	0.007	0.014	6.866	-0.322	-0.322	0.000	0.000	0.000	0.000
113	B	112	TYR	0	0.024	0.006	4.528	-0.483	-0.319	0.000	-0.012	-0.152	0.000
114	B	113	LEU	0	0.021	0.010	6.609	0.024	0.024	0.000	0.000	0.000	0.000
115	B	114	ALA	0	0.012	0.018	10.066	0.128	0.128	0.000	0.000	0.000	0.000
116	B	115	THR	0	0.013	0.001	8.689	0.206	0.206	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.032	0.030	9.792	-0.049	-0.049	0.000	0.000	0.000	0.000
118	B	117	LEU	0	0.041	0.013	11.539	0.184	0.184	0.000	0.000	0.000	0.000
119	B	118	LEU	0	-0.010	-0.003	14.208	0.135	0.135	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.001	-0.018	11.884	0.148	0.148	0.000	0.000	0.000	0.000
121	B	120	LEU	0	-0.021	-0.015	14.090	0.073	0.073	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.077	-0.030	16.797	0.197	0.197	0.000	0.000	0.000	0.000
123	B	122	GLN	0	-0.042	-0.011	16.616	0.177	0.177	0.000	0.000	0.000	0.000
124	B	123	ILE	0	-0.027	-0.004	15.661	0.047	0.047	0.000	0.000	0.000	0.000
125	B	124	GLU	-1	-0.965	-0.980	19.596	-0.643	-0.643	0.000	0.000	0.000	0.000
126	B	125	LEU	0	-0.015	-0.001	17.617	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	126	LYS	1	0.885	0.938	21.556	0.663	0.663	0.000	0.000	0.000	0.000
128	B	127	PHE	0	0.011	-0.004	18.076	-0.015	-0.015	0.000	0.000	0.000	0.000
129	B	128	ASN	0	0.058	0.022	22.806	0.103	0.103	0.000	0.000	0.000	0.000
130	B	129	PRO	0	0.013	0.017	21.012	0.062	0.062	0.000	0.000	0.000	0.000
131	B	130	PRO	0	-0.013	0.000	24.229	-0.035	-0.035	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.070	0.053	22.817	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.017	-0.003	17.970	-0.019	-0.019	0.000	0.000	0.000	0.000
134	B	133	GLN	0	-0.014	0.004	21.959	0.025	0.025	0.000	0.000	0.000	0.000
135	B	134	ASP	-1	-0.830	-0.886	24.925	-0.507	-0.507	0.000	0.000	0.000	0.000
136	B	135	ALA	0	-0.082	-0.049	21.313	0.014	0.014	0.000	0.000	0.000	0.000
137	B	136	TYR	0	0.023	-0.009	20.325	-0.012	-0.012	0.000	0.000	0.000	0.000
138	B	137	TYR	0	-0.003	-0.006	22.164	0.015	0.015	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.922	0.963	24.791	0.543	0.543	0.000	0.000	0.000	0.000
140	B	139	ALA	0	-0.008	-0.004	20.102	0.017	0.017	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.854	0.937	22.246	0.625	0.625	0.000	0.000	0.000	0.000
142	B	141	ALA	0	-0.032	-0.005	23.434	0.031	0.031	0.000	0.000	0.000	0.000
143	B	142	GLY	0	0.017	0.018	23.719	0.047	0.047	0.000	0.000	0.000	0.000
144	B	143	GLU	-1	-0.953	-0.969	22.875	-0.456	-0.456	0.000	0.000	0.000	0.000
145	B	144	ALA	0	0.055	0.015	18.803	-0.020	-0.020	0.000	0.000	0.000	0.000
146	B	145	ALA	0	-0.008	0.014	19.012	-0.076	-0.076	0.000	0.000	0.000	0.000
147	B	146	ASN	0	0.031	0.013	19.032	-0.047	-0.047	0.000	0.000	0.000	0.000
148	B	147	PHE	0	0.035	0.023	17.798	-0.064	-0.064	0.000	0.000	0.000	0.000
149	B	148	CYS	0	-0.002	-0.012	14.353	-0.134	-0.134	0.000	0.000	0.000	0.000
150	B	149	ALA	0	-0.021	0.003	14.381	-0.113	-0.113	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.032	0.012	16.188	-0.031	-0.031	0.000	0.000	0.000	0.000
152	B	151	ILE	0	-0.006	0.021	11.180	-0.081	-0.081	0.000	0.000	0.000	0.000
153	B	152	LEU	0	0.008	0.010	9.755	-0.130	-0.130	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.000	0.013	11.790	-0.032	-0.032	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.039	-0.060	14.008	0.013	0.013	0.000	0.000	0.000	0.000
156	B	155	CYS	0	-0.065	-0.022	8.799	-0.100	-0.100	0.000	0.000	0.000	0.000
157	B	156	ASN	0	-0.043	-0.026	8.835	-0.291	-0.291	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.804	0.909	4.171	2.936	3.037	0.000	-0.008	-0.092	0.000
159	B	158	THR	0	-0.031	-0.026	9.039	0.282	0.282	0.000	0.000	0.000	0.000
160	B	159	VAL	0	0.023	-0.011	9.860	-0.169	-0.169	0.000	0.000	0.000	0.000
161	B	160	GLY	0	0.014	0.009	10.393	0.169	0.169	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.837	-0.871	5.487	-1.246	-1.246	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.031	-0.020	2.223	-0.825	-1.968	4.385	-0.685	-2.556	-0.003
164	B	163	GLY	0	0.038	0.013	2.639	-3.266	-1.324	0.966	-1.005	-1.903	-0.011
165	B	164	ASP	-1	-0.799	-0.883	1.762	-37.228	-36.920	19.415	-7.375	-12.348	-0.067
166	B	165	VAL	0	0.036	0.010	3.693	0.967	1.186	0.123	0.369	-0.711	0.003
167	B	166	ARG	1	0.892	0.940	4.335	8.183	8.586	0.000	-0.013	-0.391	0.000
168	B	167	GLU	-1	-0.916	-0.961	4.619	-4.070	-3.843	0.000	-0.009	-0.218	0.000
169	B	168	THR	0	-0.027	-0.032	6.890	1.161	1.161	0.000	0.000	0.000	0.000
170	B	169	MET	0	-0.064	-0.005	9.193	0.737	0.737	0.000	0.000	0.000	0.000
171	B	170	SER	0	0.020	0.019	10.043	0.617	0.617	0.000	0.000	0.000	0.000
172	B	171	TYR	0	0.029	0.017	8.179	0.551	0.551	0.000	0.000	0.000	0.000
173	B	172	LEU	0	-0.017	-0.015	12.289	0.341	0.341	0.000	0.000	0.000	0.000
174	B	173	PHE	0	-0.039	-0.044	12.967	0.189	0.189	0.000	0.000	0.000	0.000
175	B	174	GLN	0	0.004	0.013	13.940	0.312	0.312	0.000	0.000	0.000	0.000
176	B	175	HIS	0	-0.038	-0.002	16.449	0.224	0.224	0.000	0.000	0.000	0.000
177	B	176	ALA	0	0.020	-0.005	19.452	0.066	0.066	0.000	0.000	0.000	0.000
178	B	177	ASN	0	0.035	0.059	21.374	-0.015	-0.015	0.000	0.000	0.000	0.000
179	B	178	LEU	0	0.019	-0.007	18.471	-0.009	-0.009	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.844	-0.924	22.934	-0.702	-0.702	0.000	0.000	0.000	0.000
181	B	180	SER	0	-0.099	-0.047	25.968	0.023	0.023	0.000	0.000	0.000	0.000
182	B	181	CYS	0	-0.053	0.002	21.780	0.000	0.000	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.833	0.889	23.921	0.464	0.464	0.000	0.000	0.000	0.000
184	B	183	ARG	1	0.886	0.968	15.552	1.002	1.002	0.000	0.000	0.000	0.000
185	B	184	VAL	0	-0.042	-0.007	22.812	0.002	0.002	0.000	0.000	0.000	0.000
186	B	185	LEU	0	0.004	-0.005	18.260	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	186	ASN	0	0.032	-0.009	22.590	0.019	0.019	0.000	0.000	0.000	0.000
188	B	187	VAL	0	-0.021	-0.010	20.309	0.000	0.000	0.000	0.000	0.000	0.000
189	B	188	VAL	0	0.037	0.003	23.044	0.021	0.021	0.000	0.000	0.000	0.000
190	B	189	CYM	-1	-0.798	-0.647	24.455	-0.088	-0.088	0.000	0.000	0.000	0.000
191	B	190	LYS	1	0.916	0.939	25.867	0.080	0.080	0.000	0.000	0.000	0.000
192	B	191	THR	0	-0.039	-0.141	26.693	0.007	0.007	0.000	0.000	0.000	0.000
193	B	192	CYS	0	-0.015	-0.031	26.955	0.003	0.003	0.000	0.000	0.000	0.000
194	B	193	GLY	0	0.028	0.020	28.854	-0.017	-0.017	0.000	0.000	0.000	0.000
195	B	194	GLN	0	-0.018	-0.004	27.508	-0.024	-0.024	0.000	0.000	0.000	0.000
196	B	195	GLN	0	0.014	0.031	24.244	-0.022	-0.022	0.000	0.000	0.000	0.000
197	B	196	GLN	0	0.027	0.016	25.426	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	197	THR	0	-0.028	-0.014	21.896	-0.015	-0.015	0.000	0.000	0.000	0.000
199	B	198	THR	0	-0.017	-0.017	23.489	-0.006	-0.006	0.000	0.000	0.000	0.000
200	B	199	LEU	0	0.001	0.002	17.841	0.006	0.006	0.000	0.000	0.000	0.000
201	B	200	LYS	1	0.973	0.969	21.961	0.592	0.592	0.000	0.000	0.000	0.000
202	B	201	GLY	0	0.037	0.036	21.167	-0.046	-0.046	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.041	0.014	14.916	-0.031	-0.031	0.000	0.000	0.000	0.000
204	B	203	GLU	-1	-0.918	-0.964	16.118	-1.164	-1.164	0.000	0.000	0.000	0.000
205	B	204	ALA	0	-0.062	-0.025	17.199	0.039	0.039	0.000	0.000	0.000	0.000
206	B	205	VAL	0	0.009	-0.005	15.573	0.070	0.070	0.000	0.000	0.000	0.000
207	B	206	MET	0	-0.027	0.006	9.948	-0.057	-0.057	0.000	0.000	0.000	0.000
208	B	207	TYR	0	-0.007	-0.003	11.781	0.208	0.208	0.000	0.000	0.000	0.000
209	B	208	MET	0	-0.001	0.010	3.531	-0.660	-0.233	0.018	-0.066	-0.379	0.000
210	B	209	GLY	0	-0.037	-0.030	8.498	0.254	0.254	0.000	0.000	0.000	0.000
211	B	210	THR	0	-0.027	-0.027	9.317	0.309	0.309	0.000	0.000	0.000	0.000
212	B	211	LEU	0	0.048	0.048	7.362	-0.209	-0.209	0.000	0.000	0.000	0.000
213	B	212	SER	0	-0.009	0.014	11.291	-0.088	-0.088	0.000	0.000	0.000	0.000
214	B	213	TYR	0	0.027	-0.030	15.108	-0.009	-0.009	0.000	0.000	0.000	0.000
215	B	214	GLU	-1	-0.801	-0.903	17.277	-0.305	-0.305	0.000	0.000	0.000	0.000
216	B	215	GLN	0	-0.074	-0.034	16.619	0.044	0.044	0.000	0.000	0.000	0.000
217	B	216	PHE	0	-0.017	-0.023	16.609	0.017	0.017	0.000	0.000	0.000	0.000
218	B	217	LYS	1	0.879	0.947	18.423	0.498	0.498	0.000	0.000	0.000	0.000
219	B	218	LYS	1	0.819	0.917	21.777	0.288	0.288	0.000	0.000	0.000	0.000
220	B	219	GLY	0	0.038	0.014	20.872	0.000	0.000	0.000	0.000	0.000	0.000
221	B	220	VAL	0	-0.015	-0.004	15.177	0.014	0.014	0.000	0.000	0.000	0.000
222	B	221	GLN	0	0.006	0.003	16.856	-0.016	-0.016	0.000	0.000	0.000	0.000
223	B	222	ILE	0	-0.026	-0.015	14.564	-0.027	-0.027	0.000	0.000	0.000	0.000
224	B	223	NME	0	0.027	0.035	16.934	0.012	0.012	0.000	0.000	0.000	0.000
225	B	230	ACE	0	0.073	0.031	21.412	0.001	0.001	0.000	0.000	0.000	0.000
226	B	231	THR	0	-0.114	-0.088	20.650	0.030	0.030	0.000	0.000	0.000	0.000
227	B	232	LYS	1	0.917	0.975	14.680	0.646	0.646	0.000	0.000	0.000	0.000
228	B	233	TYR	0	0.049	0.040	19.928	0.012	0.012	0.000	0.000	0.000	0.000
229	B	234	LEU	0	-0.032	-0.003	20.243	-0.013	-0.013	0.000	0.000	0.000	0.000
230	B	235	VAL	0	-0.011	-0.012	22.352	0.039	0.039	0.000	0.000	0.000	0.000
231	B	236	GLN	0	0.033	0.025	25.054	0.041	0.041	0.000	0.000	0.000	0.000
232	B	237	GLN	0	0.010	0.012	20.014	-0.045	-0.045	0.000	0.000	0.000	0.000
233	B	238	GLU	-1	-0.780	-0.875	24.010	-0.429	-0.429	0.000	0.000	0.000	0.000
234	B	239	SER	0	0.013	-0.007	20.046	-0.018	-0.018	0.000	0.000	0.000	0.000
235	B	240	PRO	0	0.069	0.044	21.436	0.027	0.027	0.000	0.000	0.000	0.000
236	B	241	PHE	0	-0.020	-0.019	15.637	0.007	0.007	0.000	0.000	0.000	0.000
237	B	242	VAL	0	-0.033	0.002	16.283	-0.025	-0.025	0.000	0.000	0.000	0.000
238	B	243	MET	0	-0.026	0.006	7.875	0.077	0.077	0.000	0.000	0.000	0.000
239	B	244	MET	0	-0.076	-0.029	11.461	-0.085	-0.085	0.000	0.000	0.000	0.000
240	B	245	SER	0	0.045	0.000	6.047	0.036	0.036	0.000	0.000	0.000	0.000
241	B	246	ALA	0	-0.001	-0.004	6.267	0.221	0.221	0.000	0.000	0.000	0.000
242	B	247	PRO	0	0.012	0.013	2.632	-2.606	-0.325	0.774	-0.822	-2.233	0.009
243	B	248	PRO	0	0.016	0.030	2.516	-6.162	-2.488	4.150	-1.462	-6.363	0.014
244	B	249	ALA	0	0.012	0.015	5.028	0.382	0.538	0.000	-0.014	-0.141	0.000
245	B	250	GLN	0	-0.010	0.002	8.650	-0.298	-0.298	0.000	0.000	0.000	0.000
246	B	251	TYR	0	-0.030	-0.035	11.326	-0.055	-0.055	0.000	0.000	0.000	0.000
247	B	252	GLU	-1	-0.786	-0.881	13.161	-0.065	-0.065	0.000	0.000	0.000	0.000
248	B	253	LEU	0	-0.032	0.014	12.320	-0.031	-0.031	0.000	0.000	0.000	0.000
249	B	254	LYS	1	0.818	0.891	16.328	0.171	0.171	0.000	0.000	0.000	0.000
250	B	255	HIS	0	0.027	-0.005	20.028	-0.036	-0.036	0.000	0.000	0.000	0.000
251	B	256	GLY	0	-0.001	0.008	21.872	0.028	0.028	0.000	0.000	0.000	0.000
252	B	257	THR	0	-0.083	-0.038	18.766	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	258	PHE	0	-0.029	-0.014	14.886	-0.016	-0.016	0.000	0.000	0.000	0.000
254	B	259	THR	0	-0.045	-0.014	17.331	0.051	0.051	0.000	0.000	0.000	0.000
255	B	260	CYS	0	0.006	0.006	13.409	0.064	0.064	0.000	0.000	0.000	0.000
256	B	261	ALA	0	0.000	-0.005	10.808	-0.060	-0.060	0.000	0.000	0.000	0.000
257	B	262	SER	0	-0.039	-0.023	6.333	0.227	0.227	0.000	0.000	0.000	0.000
258	B	263	GLU	-1	-0.818	-0.905	7.157	-0.305	-0.305	0.000	0.000	0.000	0.000
259	B	264	TYR	0	-0.023	-0.029	2.494	-8.263	-2.957	3.861	-2.198	-6.969	-0.020
260	B	265	THR	0	-0.017	-0.018	6.049	0.845	0.845	0.000	0.000	0.000	0.000
261	B	266	GLY	0	0.033	0.009	4.961	-0.064	-0.064	0.000	0.000	0.000	0.000
262	B	267	ASN	0	-0.005	-0.007	2.888	-3.218	-1.468	0.194	-0.829	-1.116	-0.008
263	B	268	TYR	0	0.067	0.032	2.414	-13.224	-2.977	7.456	-4.435	-13.269	0.018
264	B	269	GLN	0	0.021	0.018	1.926	-27.579	-31.520	23.520	-6.553	-13.026	0.073
265	B	270	CYS	0	-0.082	-0.044	3.443	-6.862	-6.394	0.046	0.418	-0.932	0.003
266	B	271	GLY	0	0.001	0.017	3.548	-1.547	-1.272	0.002	-0.037	-0.239	0.000
267	B	272	HIS	0	-0.035	-0.028	5.246	-1.173	-1.059	0.000	-0.003	-0.111	0.000
268	B	273	TYR	0	0.060	0.020	2.541	-2.954	-0.928	0.843	-0.731	-2.138	-0.005
269	B	274	LYS	1	0.848	0.940	7.442	0.599	0.599	0.000	0.000	0.000	0.000
270	B	275	HIS	0	0.057	0.036	9.834	-0.119	-0.119	0.000	0.000	0.000	0.000
271	B	276	ILE	0	-0.023	-0.004	12.023	0.231	0.231	0.000	0.000	0.000	0.000
272	B	277	THR	0	-0.017	-0.033	14.298	-0.078	-0.078	0.000	0.000	0.000	0.000
273	B	278	SER	0	0.019	0.004	17.143	0.117	0.117	0.000	0.000	0.000	0.000
274	B	279	LYS	1	0.830	0.927	20.162	0.387	0.387	0.000	0.000	0.000	0.000
275	B	280	GLU	-1	-0.750	-0.857	23.583	-0.329	-0.329	0.000	0.000	0.000	0.000
276	B	281	THR	0	-0.028	-0.015	24.131	0.035	0.035	0.000	0.000	0.000	0.000
277	B	282	LEU	0	-0.002	0.019	18.405	-0.049	-0.049	0.000	0.000	0.000	0.000
278	B	283	TYR	0	-0.063	-0.071	19.420	0.063	0.063	0.000	0.000	0.000	0.000
279	B	284	CYS	0	-0.017	-0.001	15.277	-0.107	-0.107	0.000	0.000	0.000	0.000
280	B	285	ILE	0	-0.006	-0.011	15.724	0.083	0.083	0.000	0.000	0.000	0.000
281	B	286	ASP	-1	-0.722	-0.817	13.226	-0.518	-0.518	0.000	0.000	0.000	0.000
282	B	287	GLY	0	0.054	0.036	13.532	0.107	0.107	0.000	0.000	0.000	0.000
283	B	288	ALA	0	-0.042	-0.026	14.766	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	289	LEU	0	-0.053	-0.016	17.049	0.054	0.054	0.000	0.000	0.000	0.000
285	B	290	LEU	0	-0.001	0.000	18.391	-0.072	-0.072	0.000	0.000	0.000	0.000
286	B	291	THR	0	-0.017	-0.002	19.302	0.068	0.068	0.000	0.000	0.000	0.000
287	B	292	LYS	1	0.978	0.997	20.479	0.143	0.143	0.000	0.000	0.000	0.000
288	B	293	SER	0	-0.042	-0.031	20.477	0.039	0.039	0.000	0.000	0.000	0.000
289	B	294	SER	0	0.008	-0.008	22.546	-0.036	-0.036	0.000	0.000	0.000	0.000
290	B	295	GLU	-1	-0.833	-0.899	20.628	-0.075	-0.075	0.000	0.000	0.000	0.000
291	B	296	TYR	0	0.005	-0.028	12.866	-0.009	-0.009	0.000	0.000	0.000	0.000
292	B	297	LYS	1	0.816	0.896	15.422	-0.018	-0.018	0.000	0.000	0.000	0.000
293	B	298	GLY	0	0.019	0.008	12.364	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	299	PRO	0	0.024	0.022	7.161	-0.052	-0.052	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.011	0.001	7.466	-0.388	-0.388	0.000	0.000	0.000	0.000
296	B	301	THR	0	0.035	0.009	2.876	-1.354	-0.093	0.493	-0.506	-1.248	-0.005
297	B	302	ASP	-1	-0.772	-0.861	5.080	-5.706	-5.610	0.000	-0.002	-0.094	0.000
298	B	303	VAL	0	-0.029	-0.011	7.663	0.349	0.349	0.000	0.000	0.000	0.000
299	B	304	PHE	0	0.022	0.007	9.913	-0.045	-0.045	0.000	0.000	0.000	0.000
300	B	305	TYR	0	0.003	-0.029	14.034	0.202	0.202	0.000	0.000	0.000	0.000
301	B	306	LYS	1	0.939	0.967	17.693	0.715	0.715	0.000	0.000	0.000	0.000
302	B	307	GLU	-1	-0.740	-0.796	20.872	-0.533	-0.533	0.000	0.000	0.000	0.000
303	B	308	ASN	0	-0.025	-0.021	23.251	0.020	0.020	0.000	0.000	0.000	0.000
304	B	309	SER	0	0.017	0.003	26.225	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	310	TYR	0	0.002	0.008	24.567	0.029	0.029	0.000	0.000	0.000	0.000
306	B	311	THR	0	-0.019	-0.042	27.041	-0.016	-0.016	0.000	0.000	0.000	0.000
307	B	312	THR	0	-0.031	0.005	26.613	0.025	0.025	0.000	0.000	0.000	0.000
308	B	313	THR	0	-0.019	-0.024	28.795	0.014	0.014	0.000	0.000	0.000	0.000
309	B	314	ILE	0	-0.060	-0.020	26.091	0.023	0.023	0.000	0.000	0.000	0.000
310	B	315	LYS	0	0.036	0.031	30.229	-0.033	-0.033	0.000	0.000	0.000	0.000
311	B	601	HOH	0	-0.060	-0.043	42.114	0.004	0.004	0.000	0.000	0.000	0.000
312	B	602	HOH	0	-0.053	-0.050	25.510	0.025	0.025	0.000	0.000	0.000	0.000
313	B	603	HOH	0	0.013	-0.001	17.088	-0.034	-0.034	0.000	0.000	0.000	0.000
314	B	604	HOH	0	-0.029	-0.028	2.641	0.570	2.980	0.392	-1.399	-1.403	-0.008
315	B	605	HOH	0	0.035	0.025	31.566	-0.015	-0.015	0.000	0.000	0.000	0.000
316	B	606	HOH	0	-0.001	-0.011	22.970	-0.018	-0.018	0.000	0.000	0.000	0.000
317	B	608	HOH	0	-0.069	-0.119	25.279	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	609	HOH	0	-0.060	-0.059	10.661	-0.026	-0.026	0.000	0.000	0.000	0.000
319	B	610	HOH	0	-0.043	-0.035	12.305	-0.022	-0.022	0.000	0.000	0.000	0.000
320	B	612	HOH	0	0.008	0.005	24.067	0.023	0.023	0.000	0.000	0.000	0.000
321	B	613	HOH	0	-0.047	-0.041	5.926	-0.525	-0.525	0.000	0.000	0.000	0.000
322	B	614	HOH	0	0.017	0.013	23.625	-0.010	-0.010	0.000	0.000	0.000	0.000
323	B	615	HOH	0	-0.034	-0.033	21.794	-0.003	-0.003	0.000	0.000	0.000	0.000
324	B	616	HOH	0	0.006	0.002	17.536	-0.015	-0.015	0.000	0.000	0.000	0.000
325	B	617	HOH	0	-0.045	-0.053	22.498	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	618	HOH	0	0.011	-0.006	3.646	-0.583	-0.259	0.017	-0.118	-0.224	0.000
327	B	619	HOH	0	0.016	0.010	42.241	0.005	0.005	0.000	0.000	0.000	0.000
328	B	620	HOH	0	-0.004	-0.007	8.682	-0.039	-0.039	0.000	0.000	0.000	0.000
329	B	621	HOH	0	-0.018	-0.016	16.879	0.004	0.004	0.000	0.000	0.000	0.000
330	B	622	HOH	0	-0.012	-0.006	26.357	-0.006	-0.006	0.000	0.000	0.000	0.000
331	B	623	HOH	0	-0.030	-0.019	19.565	0.004	0.004	0.000	0.000	0.000	0.000
332	B	624	HOH	0	-0.037	-0.036	15.941	0.007	0.007	0.000	0.000	0.000	0.000
333	B	627	HOH	0	-0.031	-0.033	6.974	-0.199	-0.199	0.000	0.000	0.000	0.000
334	B	628	HOH	0	0.009	0.006	35.952	-0.003	-0.003	0.000	0.000	0.000	0.000
335	B	629	HOH	0	0.033	0.031	22.164	0.015	0.015	0.000	0.000	0.000	0.000
336	B	630	HOH	0	0.035	0.014	23.634	0.005	0.005	0.000	0.000	0.000	0.000
337	B	631	HOH	0	-0.025	-0.026	27.544	0.020	0.020	0.000	0.000	0.000	0.000
338	B	632	HOH	0	-0.045	-0.046	23.715	0.005	0.005	0.000	0.000	0.000	0.000
339	B	633	HOH	0	-0.048	-0.036	33.495	0.006	0.006	0.000	0.000	0.000	0.000
340	B	634	HOH	0	-0.001	0.007	10.722	0.006	0.006	0.000	0.000	0.000	0.000
341	B	635	HOH	0	0.014	0.014	23.254	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	636	HOH	0	-0.049	-0.040	25.826	0.007	0.007	0.000	0.000	0.000	0.000
343	B	637	HOH	0	0.023	0.012	6.335	-0.268	-0.268	0.000	0.000	0.000	0.000
344	B	638	HOH	0	0.027	-0.002	12.502	0.041	0.041	0.000	0.000	0.000	0.000
345	B	639	HOH	0	0.002	-0.010	21.139	-0.002	-0.002	0.000	0.000	0.000	0.000
346	B	640	HOH	0	0.001	-0.006	44.359	0.002	0.002	0.000	0.000	0.000	0.000
347	B	641	HOH	0	0.022	0.012	5.322	-0.412	-0.412	0.000	0.000	0.000	0.000
348	B	642	HOH	0	0.006	-0.007	7.571	-0.173	-0.173	0.000	0.000	0.000	0.000
349	B	644	HOH	0	0.005	0.005	16.140	0.009	0.009	0.000	0.000	0.000	0.000
350	B	645	HOH	0	0.020	0.008	14.760	-0.003	-0.003	0.000	0.000	0.000	0.000
351	B	646	HOH	0	-0.056	-0.040	17.166	0.006	0.006	0.000	0.000	0.000	0.000
352	B	647	HOH	0	0.018	0.006	9.088	-0.269	-0.269	0.000	0.000	0.000	0.000
353	B	649	HOH	0	-0.011	-0.004	35.974	0.000	0.000	0.000	0.000	0.000	0.000
354	B	650	HOH	0	-0.007	-0.002	29.492	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #355(B:502:TTT )