FMO DATABASE

FMODB ID: 2KQVR

Calculation Name: 7CMD-D-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: D

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	357
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4705348.042313
FMO2-HF: Nuclear repulsion	4576442.526521
FMO2-HF: Total energy	-128905.515793
FMO2-MP2: Total energy	-129273.971435

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.
-109.378	-78.814	69.561	-27.462	-72.662	0.045

Interactive mode: IFIE and PIEDA for fragment #357(D:601:TTT )

Summations of interaction energy for fragment #357(D: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.
-109.378	-78.814	69.561	-27.462	-72.662	-0.045

Interaction energy analysis for fragmet #357(D:601:TTT )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.007

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	D	0	ALA	1	0.841	0.903	51.456	0.060	0.060	0.000	0.000	0.000	0.000
2	D	1	GLU	-1	-0.795	-0.900	52.526	-0.073	-0.073	0.000	0.000	0.000	0.000
3	D	2	VAL	0	0.023	0.025	49.323	0.000	0.000	0.000	0.000	0.000	0.000
4	D	3	ARG	1	0.901	0.952	47.488	0.078	0.078	0.000	0.000	0.000	0.000
5	D	4	THR	0	0.017	0.000	46.010	-0.004	-0.004	0.000	0.000	0.000	0.000
6	D	5	ILE	0	0.011	0.016	40.440	0.003	0.003	0.000	0.000	0.000	0.000
7	D	6	LYS	1	0.911	0.955	43.005	0.154	0.154	0.000	0.000	0.000	0.000
8	D	7	VAL	0	-0.027	-0.019	37.745	0.000	0.000	0.000	0.000	0.000	0.000
9	D	8	PHE	0	0.038	0.016	36.807	0.005	0.005	0.000	0.000	0.000	0.000
10	D	9	THR	0	-0.008	-0.003	33.816	-0.010	-0.010	0.000	0.000	0.000	0.000
11	D	10	THR	0	0.030	-0.001	30.560	-0.007	-0.007	0.000	0.000	0.000	0.000
12	D	11	VAL	0	0.025	0.011	28.158	-0.009	-0.009	0.000	0.000	0.000	0.000
13	D	12	ASP	-1	-0.734	-0.848	27.290	-0.412	-0.412	0.000	0.000	0.000	0.000
14	D	13	ASN	0	-0.043	-0.011	28.891	0.010	0.010	0.000	0.000	0.000	0.000
15	D	14	ILE	0	-0.052	-0.018	30.331	0.005	0.005	0.000	0.000	0.000	0.000
16	D	15	ASN	0	-0.052	-0.025	33.181	0.037	0.037	0.000	0.000	0.000	0.000
17	D	16	LEU	0	-0.043	-0.007	34.299	-0.005	-0.005	0.000	0.000	0.000	0.000
18	D	17	HIS	0	-0.019	-0.021	35.200	0.027	0.027	0.000	0.000	0.000	0.000
19	D	18	THR	0	-0.065	-0.033	38.606	0.003	0.003	0.000	0.000	0.000	0.000
20	D	19	GLN	0	0.063	0.043	38.167	-0.002	-0.002	0.000	0.000	0.000	0.000
21	D	20	VAL	0	-0.015	-0.007	41.337	0.003	0.003	0.000	0.000	0.000	0.000
22	D	21	VAL	0	0.011	0.027	38.724	0.002	0.002	0.000	0.000	0.000	0.000
23	D	22	ASP	-1	-0.775	-0.883	42.120	-0.094	-0.094	0.000	0.000	0.000	0.000
24	D	23	MET	0	-0.024	-0.012	42.197	-0.002	-0.002	0.000	0.000	0.000	0.000
25	D	24	SER	0	-0.119	-0.076	42.745	0.006	0.006	0.000	0.000	0.000	0.000
26	D	25	MET	0	-0.004	0.008	40.734	0.006	0.006	0.000	0.000	0.000	0.000
27	D	26	THR	0	-0.023	-0.044	35.745	-0.006	-0.006	0.000	0.000	0.000	0.000
28	D	27	TYR	0	0.076	0.007	33.898	0.000	0.000	0.000	0.000	0.000	0.000
29	D	28	GLY	0	0.006	-0.002	33.012	-0.007	-0.007	0.000	0.000	0.000	0.000
30	D	29	GLN	0	-0.111	-0.048	33.734	-0.002	-0.002	0.000	0.000	0.000	0.000
31	D	30	GLN	0	-0.033	-0.004	36.888	0.004	0.004	0.000	0.000	0.000	0.000
32	D	31	PHE	0	0.033	-0.008	33.731	-0.001	-0.001	0.000	0.000	0.000	0.000
33	D	32	GLY	0	0.024	0.038	32.010	-0.012	-0.012	0.000	0.000	0.000	0.000
34	D	33	PRO	0	-0.019	-0.038	27.101	0.006	0.006	0.000	0.000	0.000	0.000
35	D	34	THR	0	0.004	0.005	29.020	-0.008	-0.008	0.000	0.000	0.000	0.000
36	D	35	TYR	0	-0.032	-0.005	24.297	0.000	0.000	0.000	0.000	0.000	0.000
37	D	36	LEU	0	0.015	0.016	28.065	0.006	0.006	0.000	0.000	0.000	0.000
38	D	37	ASP	-1	-0.872	-0.931	26.738	-0.296	-0.296	0.000	0.000	0.000	0.000
39	D	38	GLY	0	0.063	0.028	23.431	-0.006	-0.006	0.000	0.000	0.000	0.000
40	D	39	ALA	0	-0.057	-0.025	24.127	0.010	0.010	0.000	0.000	0.000	0.000
41	D	40	ASP	-1	-0.848	-0.896	25.068	-0.239	-0.239	0.000	0.000	0.000	0.000
42	D	41	VAL	0	-0.017	-0.028	26.941	0.026	0.026	0.000	0.000	0.000	0.000
43	D	42	THR	0	0.027	-0.002	28.442	0.012	0.012	0.000	0.000	0.000	0.000
44	D	43	LYS	1	0.915	0.954	28.456	0.127	0.127	0.000	0.000	0.000	0.000
45	D	44	ILE	0	-0.008	0.012	32.798	0.016	0.016	0.000	0.000	0.000	0.000
46	D	45	LYS	1	0.893	0.943	34.786	0.080	0.080	0.000	0.000	0.000	0.000
47	D	46	PRO	0	-0.006	0.025	38.051	0.000	0.000	0.000	0.000	0.000	0.000
48	D	47	HIS	0	-0.056	-0.032	36.711	0.010	0.010	0.000	0.000	0.000	0.000
49	D	48	ASN	0	0.054	0.001	40.222	-0.003	-0.003	0.000	0.000	0.000	0.000
50	D	49	SER	0	0.001	-0.001	38.587	-0.004	-0.004	0.000	0.000	0.000	0.000
51	D	50	HIS	0	0.012	0.026	35.298	-0.008	-0.008	0.000	0.000	0.000	0.000
52	D	51	GLU	-1	-0.790	-0.853	38.424	-0.144	-0.144	0.000	0.000	0.000	0.000
53	D	52	GLY	0	-0.014	-0.002	40.580	-0.002	-0.002	0.000	0.000	0.000	0.000
54	D	53	LYS	1	0.862	0.940	34.411	0.187	0.187	0.000	0.000	0.000	0.000
55	D	54	THR	0	0.030	0.018	32.159	0.006	0.006	0.000	0.000	0.000	0.000
56	D	55	PHE	0	-0.062	-0.039	31.729	-0.006	-0.006	0.000	0.000	0.000	0.000
57	D	56	TYR	0	0.037	0.009	26.327	0.004	0.004	0.000	0.000	0.000	0.000
58	D	57	VAL	0	0.019	0.005	29.472	0.016	0.016	0.000	0.000	0.000	0.000
59	D	58	LEU	0	-0.026	-0.013	24.816	-0.025	-0.025	0.000	0.000	0.000	0.000
60	D	59	PRO	0	0.017	-0.003	26.928	0.022	0.022	0.000	0.000	0.000	0.000
61	D	60	ASN	0	-0.031	0.012	29.888	-0.004	-0.004	0.000	0.000	0.000	0.000
62	D	61	ASP	-1	-0.728	-0.853	32.559	-0.233	-0.233	0.000	0.000	0.000	0.000
63	D	62	ASP	-1	-0.861	-0.940	33.875	-0.278	-0.278	0.000	0.000	0.000	0.000
64	D	63	THR	0	-0.015	0.001	35.206	-0.006	-0.006	0.000	0.000	0.000	0.000
65	D	64	LEU	0	-0.006	0.008	31.525	-0.020	-0.020	0.000	0.000	0.000	0.000
66	D	65	ARG	1	0.820	0.888	29.837	0.255	0.255	0.000	0.000	0.000	0.000
67	D	66	VAL	0	0.015	0.017	29.702	-0.030	-0.030	0.000	0.000	0.000	0.000
68	D	67	GLU	-1	-0.773	-0.872	30.585	-0.333	-0.333	0.000	0.000	0.000	0.000
69	D	68	ALA	0	-0.023	-0.015	26.498	-0.031	-0.031	0.000	0.000	0.000	0.000
70	D	69	PHE	0	-0.032	-0.012	24.717	-0.051	-0.051	0.000	0.000	0.000	0.000
71	D	70	GLU	-1	-0.860	-0.925	26.583	-0.413	-0.413	0.000	0.000	0.000	0.000
72	D	71	TYR	0	0.011	-0.007	26.035	-0.032	-0.032	0.000	0.000	0.000	0.000
73	D	72	TYR	0	-0.062	-0.065	21.927	-0.061	-0.061	0.000	0.000	0.000	0.000
74	D	73	HIS	0	-0.056	-0.011	21.886	-0.088	-0.088	0.000	0.000	0.000	0.000
75	D	74	THR	0	0.005	-0.008	19.359	-0.035	-0.035	0.000	0.000	0.000	0.000
76	D	75	THR	0	0.056	0.018	22.192	0.037	0.037	0.000	0.000	0.000	0.000
77	D	76	ASP	-1	-0.798	-0.840	17.400	-0.697	-0.697	0.000	0.000	0.000	0.000
78	D	77	PRO	0	0.032	0.011	20.997	0.003	0.003	0.000	0.000	0.000	0.000
79	D	78	SER	0	-0.088	-0.051	18.367	0.013	0.013	0.000	0.000	0.000	0.000
80	D	79	PHE	0	0.017	0.008	16.828	-0.015	-0.015	0.000	0.000	0.000	0.000
81	D	80	LEU	0	0.052	0.020	19.584	-0.019	-0.019	0.000	0.000	0.000	0.000
82	D	81	GLY	0	0.025	0.021	21.493	0.003	0.003	0.000	0.000	0.000	0.000
83	D	82	ARG	1	0.765	0.853	14.363	0.963	0.963	0.000	0.000	0.000	0.000
84	D	83	TYR	0	-0.003	-0.018	17.213	-0.048	-0.048	0.000	0.000	0.000	0.000
85	D	84	MET	0	0.009	0.030	18.947	0.023	0.023	0.000	0.000	0.000	0.000
86	D	85	SER	0	-0.035	-0.017	18.059	0.033	0.033	0.000	0.000	0.000	0.000
87	D	86	ALA	0	0.030	0.008	15.150	0.020	0.020	0.000	0.000	0.000	0.000
88	D	87	LEU	0	0.005	-0.001	16.640	0.015	0.015	0.000	0.000	0.000	0.000
89	D	88	ASN	0	-0.071	-0.049	19.615	0.049	0.049	0.000	0.000	0.000	0.000
90	D	89	HIS	0	0.018	0.008	16.663	0.054	0.054	0.000	0.000	0.000	0.000
91	D	90	THR	0	-0.009	-0.012	15.431	0.047	0.047	0.000	0.000	0.000	0.000
92	D	91	LYS	1	0.885	0.957	18.046	0.329	0.329	0.000	0.000	0.000	0.000
93	D	92	LYS	1	0.892	0.951	20.178	0.250	0.250	0.000	0.000	0.000	0.000
94	D	93	TRP	0	-0.059	-0.040	12.384	-0.008	-0.008	0.000	0.000	0.000	0.000
95	D	94	LYS	1	0.922	0.958	19.017	0.276	0.276	0.000	0.000	0.000	0.000
96	D	95	TYR	0	0.039	-0.019	16.914	-0.063	-0.063	0.000	0.000	0.000	0.000
97	D	96	PRO	0	-0.045	-0.004	19.437	0.029	0.029	0.000	0.000	0.000	0.000
98	D	97	GLN	0	0.081	0.021	21.437	-0.055	-0.055	0.000	0.000	0.000	0.000
99	D	98	VAL	0	-0.030	-0.014	19.873	0.048	0.048	0.000	0.000	0.000	0.000
100	D	99	ASN	0	-0.034	-0.024	21.458	-0.022	-0.022	0.000	0.000	0.000	0.000
101	D	100	GLY	0	0.006	0.001	22.959	-0.024	-0.024	0.000	0.000	0.000	0.000
102	D	101	LEU	0	-0.046	0.006	18.676	-0.022	-0.022	0.000	0.000	0.000	0.000
103	D	102	THR	0	0.008	0.007	19.787	0.054	0.054	0.000	0.000	0.000	0.000
104	D	103	SER	0	0.003	0.001	16.691	-0.128	-0.128	0.000	0.000	0.000	0.000
105	D	104	ILE	0	0.003	-0.006	13.085	0.041	0.041	0.000	0.000	0.000	0.000
106	D	105	LYS	1	0.858	0.945	15.345	0.224	0.224	0.000	0.000	0.000	0.000
107	D	106	TRP	0	0.017	0.021	9.625	-0.043	-0.043	0.000	0.000	0.000	0.000
108	D	107	ALA	0	-0.035	-0.042	12.787	0.128	0.128	0.000	0.000	0.000	0.000
109	D	108	ASP	-1	-0.844	-0.904	12.036	-0.484	-0.484	0.000	0.000	0.000	0.000
110	D	109	ASN	0	-0.015	-0.019	6.634	-0.039	-0.039	0.000	0.000	0.000	0.000
111	D	110	ASN	0	0.015	0.010	7.360	-0.452	-0.452	0.000	0.000	0.000	0.000
112	D	111	CYS	0	-0.007	0.000	7.186	-0.225	-0.225	0.000	0.000	0.000	0.000
113	D	112	TYR	0	0.038	0.015	4.923	-0.272	-0.272	0.000	0.000	0.000	0.000
114	D	113	LEU	0	0.032	0.021	6.983	-0.004	-0.004	0.000	0.000	0.000	0.000
115	D	114	ALA	0	0.008	0.019	10.325	0.107	0.107	0.000	0.000	0.000	0.000
116	D	115	THR	0	0.028	0.003	8.091	0.190	0.190	0.000	0.000	0.000	0.000
117	D	116	ALA	0	0.025	0.019	10.003	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	117	LEU	0	0.035	0.010	11.743	0.167	0.167	0.000	0.000	0.000	0.000
119	D	118	LEU	0	-0.018	-0.003	13.937	0.133	0.133	0.000	0.000	0.000	0.000
120	D	119	THR	0	-0.008	-0.016	11.750	0.137	0.137	0.000	0.000	0.000	0.000
121	D	120	LEU	0	-0.003	-0.011	14.320	0.092	0.092	0.000	0.000	0.000	0.000
122	D	121	GLN	0	-0.076	-0.027	16.950	0.176	0.176	0.000	0.000	0.000	0.000
123	D	122	GLN	0	-0.069	-0.042	16.362	0.188	0.188	0.000	0.000	0.000	0.000
124	D	123	ILE	0	-0.021	-0.005	15.303	0.060	0.060	0.000	0.000	0.000	0.000
125	D	124	GLU	-1	-0.916	-0.923	19.469	-0.606	-0.606	0.000	0.000	0.000	0.000
126	D	125	LEU	0	-0.025	-0.009	17.502	-0.036	-0.036	0.000	0.000	0.000	0.000
127	D	126	LYS	1	0.945	0.972	21.441	0.599	0.599	0.000	0.000	0.000	0.000
128	D	127	PHE	0	0.011	-0.001	18.241	-0.031	-0.031	0.000	0.000	0.000	0.000
129	D	128	ASN	0	0.037	0.012	22.566	0.103	0.103	0.000	0.000	0.000	0.000
130	D	129	PRO	0	0.047	0.026	20.784	0.050	0.050	0.000	0.000	0.000	0.000
131	D	130	PRO	0	0.027	0.017	24.084	-0.024	-0.024	0.000	0.000	0.000	0.000
132	D	131	ALA	0	0.029	0.023	22.651	-0.004	-0.004	0.000	0.000	0.000	0.000
133	D	132	LEU	0	-0.038	-0.028	18.081	-0.019	-0.019	0.000	0.000	0.000	0.000
134	D	133	GLN	0	-0.077	-0.031	22.022	0.022	0.022	0.000	0.000	0.000	0.000
135	D	134	ASP	-1	-0.773	-0.859	25.090	-0.462	-0.462	0.000	0.000	0.000	0.000
136	D	135	ALA	0	-0.025	-0.003	21.485	0.012	0.012	0.000	0.000	0.000	0.000
137	D	136	TYR	0	0.010	-0.023	20.722	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	137	TYR	0	-0.038	-0.014	22.413	0.030	0.030	0.000	0.000	0.000	0.000
139	D	138	ARG	1	0.908	0.927	25.400	0.469	0.469	0.000	0.000	0.000	0.000
140	D	139	ALA	0	0.021	0.020	20.631	0.015	0.015	0.000	0.000	0.000	0.000
141	D	140	ARG	1	0.864	0.938	22.724	0.572	0.572	0.000	0.000	0.000	0.000
142	D	141	ALA	0	-0.023	-0.001	23.903	0.030	0.030	0.000	0.000	0.000	0.000
143	D	142	GLY	0	0.017	0.003	23.296	0.035	0.035	0.000	0.000	0.000	0.000
144	D	143	GLU	-1	-0.954	-0.943	23.373	-0.427	-0.427	0.000	0.000	0.000	0.000
145	D	144	ALA	0	0.034	0.009	19.135	-0.026	-0.026	0.000	0.000	0.000	0.000
146	D	145	ALA	0	-0.002	0.013	19.234	-0.075	-0.075	0.000	0.000	0.000	0.000
147	D	146	ASN	0	0.066	0.034	19.052	-0.061	-0.061	0.000	0.000	0.000	0.000
148	D	147	PHE	0	0.034	0.031	17.325	-0.068	-0.068	0.000	0.000	0.000	0.000
149	D	148	CYS	0	-0.019	-0.008	14.645	-0.131	-0.131	0.000	0.000	0.000	0.000
150	D	149	ALA	0	-0.011	0.016	14.377	-0.126	-0.126	0.000	0.000	0.000	0.000
151	D	150	LEU	0	0.029	0.015	16.029	-0.045	-0.045	0.000	0.000	0.000	0.000
152	D	151	ILE	0	-0.011	0.004	11.328	-0.108	-0.108	0.000	0.000	0.000	0.000
153	D	152	LEU	0	-0.010	-0.008	9.756	-0.179	-0.179	0.000	0.000	0.000	0.000
154	D	153	ALA	0	0.014	0.023	11.804	-0.086	-0.086	0.000	0.000	0.000	0.000
155	D	154	TYR	0	-0.042	-0.054	14.242	0.020	0.020	0.000	0.000	0.000	0.000
156	D	155	CYS	0	-0.091	-0.040	8.774	-0.057	-0.057	0.000	0.000	0.000	0.000
157	D	156	ASN	0	-0.058	-0.024	8.800	-0.058	-0.058	0.000	0.000	0.000	0.000
158	D	157	LYS	1	0.866	0.955	3.470	4.823	5.061	0.002	-0.033	-0.207	0.000
159	D	158	THR	0	-0.017	-0.019	9.127	0.357	0.357	0.000	0.000	0.000	0.000
160	D	159	VAL	0	0.022	-0.004	9.644	-0.114	-0.114	0.000	0.000	0.000	0.000
161	D	160	GLY	0	0.019	0.019	10.563	0.166	0.166	0.000	0.000	0.000	0.000
162	D	161	GLU	-1	-0.816	-0.861	5.090	-2.077	-2.077	0.000	0.000	0.000	0.000
163	D	162	LEU	0	-0.030	-0.014	2.317	-1.784	-0.761	1.191	-0.410	-1.805	0.001
164	D	163	GLY	0	0.057	0.031	2.436	-4.678	-2.780	1.998	-1.406	-2.490	-0.020
165	D	164	ASP	-1	-0.754	-0.857	1.812	-35.815	-34.865	20.248	-7.285	-13.913	-0.072
166	D	165	VAL	0	0.029	0.003	3.485	0.625	0.844	0.135	0.515	-0.869	0.003
167	D	166	ARG	1	0.903	0.942	4.136	7.549	7.988	0.000	-0.021	-0.418	0.000
168	D	167	GLU	-1	-0.863	-0.923	3.486	-8.556	-7.500	0.009	-0.435	-0.631	-0.003
169	D	168	THR	0	0.005	-0.023	6.839	1.132	1.132	0.000	0.000	0.000	0.000
170	D	169	MET	0	-0.045	-0.005	9.032	0.696	0.696	0.000	0.000	0.000	0.000
171	D	170	SER	0	0.009	0.019	9.812	0.448	0.448	0.000	0.000	0.000	0.000
172	D	171	TYR	0	0.016	0.017	7.492	0.606	0.606	0.000	0.000	0.000	0.000
173	D	172	LEU	0	0.001	-0.009	12.237	0.321	0.321	0.000	0.000	0.000	0.000
174	D	173	PHE	0	-0.016	-0.028	13.030	0.199	0.199	0.000	0.000	0.000	0.000
175	D	174	GLN	0	0.005	0.008	14.333	0.264	0.264	0.000	0.000	0.000	0.000
176	D	175	HIS	0	-0.020	0.002	16.155	0.190	0.190	0.000	0.000	0.000	0.000
177	D	176	ALA	0	-0.009	-0.006	19.146	0.085	0.085	0.000	0.000	0.000	0.000
178	D	177	ASN	0	-0.040	-0.012	21.065	0.033	0.033	0.000	0.000	0.000	0.000
179	D	178	LEU	0	-0.010	-0.004	18.366	0.030	0.030	0.000	0.000	0.000	0.000
180	D	179	ASP	-1	-0.765	-0.871	22.774	-0.656	-0.656	0.000	0.000	0.000	0.000
181	D	180	SER	0	-0.036	-0.009	25.836	0.026	0.026	0.000	0.000	0.000	0.000
182	D	181	CYS	0	-0.061	-0.043	21.904	-0.011	-0.011	0.000	0.000	0.000	0.000
183	D	182	LYS	1	0.838	0.907	23.575	0.393	0.393	0.000	0.000	0.000	0.000
184	D	183	ARG	1	0.896	0.970	15.324	0.862	0.862	0.000	0.000	0.000	0.000
185	D	184	VAL	0	-0.015	-0.003	22.113	0.003	0.003	0.000	0.000	0.000	0.000
186	D	185	LEU	0	-0.008	0.003	18.105	0.002	0.002	0.000	0.000	0.000	0.000
187	D	186	ASN	0	0.022	-0.008	22.337	0.000	0.000	0.000	0.000	0.000	0.000
188	D	187	VAL	0	-0.031	-0.028	20.569	-0.001	-0.001	0.000	0.000	0.000	0.000
189	D	188	VAL	0	0.005	0.009	23.528	0.006	0.006	0.000	0.000	0.000	0.000
190	D	189	CYM	-1	-0.792	-0.807	25.664	-0.036	-0.036	0.000	0.000	0.000	0.000
191	D	190	LYS	1	0.900	0.930	27.518	0.032	0.032	0.000	0.000	0.000	0.000
192	D	191	THR	0	-0.066	-0.060	29.216	0.005	0.005	0.000	0.000	0.000	0.000
193	D	192	CYS	0	-0.031	-0.047	27.821	-0.005	-0.005	0.000	0.000	0.000	0.000
194	D	193	GLY	0	0.047	0.019	29.975	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	194	GLN	0	0.005	-0.001	27.861	-0.013	-0.013	0.000	0.000	0.000	0.000
196	D	195	GLN	0	-0.033	-0.012	23.011	-0.013	-0.013	0.000	0.000	0.000	0.000
197	D	196	GLN	0	0.034	0.015	24.862	-0.011	-0.011	0.000	0.000	0.000	0.000
198	D	197	THR	0	-0.042	-0.013	20.429	-0.010	-0.010	0.000	0.000	0.000	0.000
199	D	198	THR	0	-0.010	-0.008	23.455	0.013	0.013	0.000	0.000	0.000	0.000
200	D	199	LEU	0	-0.017	-0.010	17.476	-0.003	-0.003	0.000	0.000	0.000	0.000
201	D	200	LYS	1	0.847	0.891	21.580	0.608	0.608	0.000	0.000	0.000	0.000
202	D	201	GLY	0	0.083	0.058	20.770	-0.046	-0.046	0.000	0.000	0.000	0.000
203	D	202	VAL	0	0.022	0.011	15.098	-0.025	-0.025	0.000	0.000	0.000	0.000
204	D	203	GLU	-1	-0.898	-0.958	15.680	-1.240	-1.240	0.000	0.000	0.000	0.000
205	D	204	ALA	0	-0.056	-0.029	16.557	0.046	0.046	0.000	0.000	0.000	0.000
206	D	205	VAL	0	0.022	0.016	15.519	0.075	0.075	0.000	0.000	0.000	0.000
207	D	206	MET	0	-0.008	0.016	10.133	-0.048	-0.048	0.000	0.000	0.000	0.000
208	D	207	TYR	0	-0.042	-0.031	11.793	0.145	0.145	0.000	0.000	0.000	0.000
209	D	208	MET	0	-0.008	0.019	3.355	-0.706	-0.186	0.046	-0.113	-0.454	0.000
210	D	209	GLY	0	0.018	0.008	8.483	0.183	0.183	0.000	0.000	0.000	0.000
211	D	210	THR	0	-0.074	-0.056	9.623	0.231	0.231	0.000	0.000	0.000	0.000
212	D	211	LEU	0	0.081	0.066	7.746	-0.179	-0.179	0.000	0.000	0.000	0.000
213	D	212	SER	0	-0.029	-0.003	11.841	-0.077	-0.077	0.000	0.000	0.000	0.000
214	D	213	TYR	0	0.018	-0.049	15.622	-0.012	-0.012	0.000	0.000	0.000	0.000
215	D	214	GLU	-1	-0.783	-0.891	17.885	-0.215	-0.215	0.000	0.000	0.000	0.000
216	D	215	GLN	0	0.010	-0.002	17.681	0.021	0.021	0.000	0.000	0.000	0.000
217	D	216	PHE	0	-0.011	0.004	16.896	0.005	0.005	0.000	0.000	0.000	0.000
218	D	217	LYS	1	0.897	0.969	18.860	0.382	0.382	0.000	0.000	0.000	0.000
219	D	218	LYS	1	0.827	0.931	22.267	0.222	0.222	0.000	0.000	0.000	0.000
220	D	219	GLY	0	0.030	0.009	21.597	0.008	0.008	0.000	0.000	0.000	0.000
221	D	220	VAL	0	-0.087	-0.039	16.124	0.032	0.032	0.000	0.000	0.000	0.000
222	D	221	GLN	0	0.063	0.027	17.368	-0.030	-0.030	0.000	0.000	0.000	0.000
223	D	222	NME	0	-0.010	0.019	14.200	0.004	0.004	0.000	0.000	0.000	0.000
224	D	230	ACE	0	0.026	0.010	22.552	0.001	0.001	0.000	0.000	0.000	0.000
225	D	231	THR	0	-0.029	-0.032	21.624	0.018	0.018	0.000	0.000	0.000	0.000
226	D	232	LYS	1	0.848	0.935	14.787	0.487	0.487	0.000	0.000	0.000	0.000
227	D	233	TYR	0	0.050	0.027	20.533	0.013	0.013	0.000	0.000	0.000	0.000
228	D	234	LEU	0	-0.035	-0.011	20.322	-0.019	-0.019	0.000	0.000	0.000	0.000
229	D	235	VAL	0	0.020	0.013	22.254	0.036	0.036	0.000	0.000	0.000	0.000
230	D	236	GLN	0	0.009	-0.008	25.122	0.018	0.018	0.000	0.000	0.000	0.000
231	D	237	GLN	0	-0.023	-0.013	20.031	-0.025	-0.025	0.000	0.000	0.000	0.000
232	D	238	GLU	-1	-0.823	-0.871	24.110	-0.374	-0.374	0.000	0.000	0.000	0.000
233	D	239	SER	0	0.024	0.006	20.289	-0.027	-0.027	0.000	0.000	0.000	0.000
234	D	240	PRO	0	0.056	0.033	21.155	0.027	0.027	0.000	0.000	0.000	0.000
235	D	241	PHE	0	-0.005	-0.006	15.522	0.022	0.022	0.000	0.000	0.000	0.000
236	D	242	VAL	0	-0.032	-0.008	16.545	-0.018	-0.018	0.000	0.000	0.000	0.000
237	D	243	MET	0	-0.022	0.005	7.919	0.074	0.074	0.000	0.000	0.000	0.000
238	D	244	MET	0	-0.101	-0.033	11.718	-0.076	-0.076	0.000	0.000	0.000	0.000
239	D	245	SER	0	0.036	-0.015	6.307	0.039	0.039	0.000	0.000	0.000	0.000
240	D	246	ALA	0	-0.004	-0.029	6.365	0.159	0.159	0.000	0.000	0.000	0.000
241	D	247	PRO	0	0.001	0.014	2.787	-3.016	-0.365	0.712	-0.880	-2.483	0.010
242	D	248	PRO	0	-0.003	0.020	2.571	-6.264	-2.666	3.500	-1.319	-5.779	0.013
243	D	249	ALA	0	0.014	0.013	5.225	0.131	0.261	0.000	-0.009	-0.121	0.000
244	D	250	GLN	0	-0.005	-0.002	8.677	-0.252	-0.252	0.000	0.000	0.000	0.000
245	D	251	TYR	0	-0.020	-0.017	11.176	-0.032	-0.032	0.000	0.000	0.000	0.000
246	D	252	GLU	-1	-0.829	-0.912	13.027	-0.028	-0.028	0.000	0.000	0.000	0.000
247	D	253	LEU	0	-0.040	0.002	12.458	-0.025	-0.025	0.000	0.000	0.000	0.000
248	D	254	LYS	1	0.864	0.904	16.384	0.119	0.119	0.000	0.000	0.000	0.000
249	D	255	HIS	0	0.031	0.008	20.090	-0.062	-0.062	0.000	0.000	0.000	0.000
250	D	256	GLY	0	0.029	0.025	21.775	0.021	0.021	0.000	0.000	0.000	0.000
251	D	257	THR	0	-0.113	-0.067	19.885	-0.005	-0.005	0.000	0.000	0.000	0.000
252	D	258	PHE	0	-0.033	-0.023	14.938	-0.010	-0.010	0.000	0.000	0.000	0.000
253	D	259	THR	0	-0.016	-0.004	17.387	0.040	0.040	0.000	0.000	0.000	0.000
254	D	260	CYS	0	-0.030	-0.018	13.384	0.045	0.045	0.000	0.000	0.000	0.000
255	D	261	ALA	0	0.007	0.006	10.791	-0.039	-0.039	0.000	0.000	0.000	0.000
256	D	262	SER	0	-0.004	-0.005	6.370	0.232	0.232	0.000	0.000	0.000	0.000
257	D	263	GLU	-1	-0.844	-0.913	7.119	-0.115	-0.115	0.000	0.000	0.000	0.000
258	D	264	TYR	0	-0.004	-0.014	2.512	-10.213	-3.715	5.618	-2.767	-9.349	-0.030
259	D	265	THR	0	-0.004	-0.003	5.123	0.588	0.715	0.000	-0.003	-0.123	0.000
260	D	266	GLY	0	0.012	0.012	5.866	0.185	0.185	0.000	0.000	0.000	0.000
261	D	267	ASN	0	-0.001	-0.013	3.325	-2.056	-1.078	0.029	-0.377	-0.630	-0.002
262	D	268	TYR	0	0.055	0.031	2.422	-13.397	-3.335	7.449	-4.320	-13.191	0.014
263	D	269	GLN	0	0.025	0.003	1.833	-22.882	-27.794	25.584	-7.142	-13.530	0.056
264	D	270	CYS	0	-0.048	-0.021	3.137	-6.571	-6.887	0.048	1.210	-0.941	0.003
265	D	271	GLY	0	0.000	0.025	3.703	-1.732	-1.467	0.001	-0.040	-0.225	0.000
266	D	272	HIS	0	-0.032	-0.036	5.521	-0.830	-0.830	0.000	0.000	0.000	0.000
267	D	273	TYR	0	0.032	0.013	2.608	-2.839	-1.260	1.350	-0.632	-2.297	-0.005
268	D	274	LYS	1	0.838	0.921	7.200	0.389	0.389	0.000	0.000	0.000	0.000
269	D	275	HIS	0	0.055	0.031	9.261	-0.103	-0.103	0.000	0.000	0.000	0.000
270	D	276	ILE	0	-0.010	-0.003	11.560	0.174	0.174	0.000	0.000	0.000	0.000
271	D	277	THR	0	-0.023	-0.026	14.183	-0.061	-0.061	0.000	0.000	0.000	0.000
272	D	278	SER	0	0.023	0.007	17.084	0.091	0.091	0.000	0.000	0.000	0.000
273	D	279	LYS	1	0.856	0.936	20.095	0.518	0.518	0.000	0.000	0.000	0.000
274	D	280	GLU	-1	-0.770	-0.871	23.377	-0.266	-0.266	0.000	0.000	0.000	0.000
275	D	281	THR	0	-0.020	-0.014	23.674	0.032	0.032	0.000	0.000	0.000	0.000
276	D	282	LEU	0	-0.018	0.019	17.844	-0.042	-0.042	0.000	0.000	0.000	0.000
277	D	283	TYR	0	-0.057	-0.063	18.869	0.044	0.044	0.000	0.000	0.000	0.000
278	D	284	CYS	0	-0.022	-0.009	14.602	-0.094	-0.094	0.000	0.000	0.000	0.000
279	D	285	ILE	0	0.015	0.003	15.230	0.065	0.065	0.000	0.000	0.000	0.000
280	D	286	ASP	-1	-0.748	-0.847	13.462	-0.444	-0.444	0.000	0.000	0.000	0.000
281	D	287	GLY	0	0.093	0.066	14.149	0.096	0.096	0.000	0.000	0.000	0.000
282	D	288	ALA	0	-0.060	-0.040	15.344	0.011	0.011	0.000	0.000	0.000	0.000
283	D	289	LEU	0	-0.047	-0.007	17.090	0.051	0.051	0.000	0.000	0.000	0.000
284	D	290	LEU	0	0.021	0.008	18.510	-0.058	-0.058	0.000	0.000	0.000	0.000
285	D	291	THR	0	-0.036	-0.011	18.798	0.057	0.057	0.000	0.000	0.000	0.000
286	D	292	LYS	1	0.998	1.004	20.196	0.077	0.077	0.000	0.000	0.000	0.000
287	D	293	SER	0	-0.046	-0.034	20.201	0.043	0.043	0.000	0.000	0.000	0.000
288	D	294	SER	0	0.045	0.030	22.031	-0.028	-0.028	0.000	0.000	0.000	0.000
289	D	295	GLU	-1	-0.869	-0.919	20.007	-0.046	-0.046	0.000	0.000	0.000	0.000
290	D	296	TYR	0	0.001	-0.022	12.677	0.002	0.002	0.000	0.000	0.000	0.000
291	D	297	LYS	1	0.846	0.917	15.253	-0.058	-0.058	0.000	0.000	0.000	0.000
292	D	298	GLY	0	-0.003	-0.001	12.213	0.002	0.002	0.000	0.000	0.000	0.000
293	D	299	PRO	0	0.025	0.023	7.143	0.005	0.005	0.000	0.000	0.000	0.000
294	D	300	ILE	0	0.000	0.004	7.343	-0.320	-0.320	0.000	0.000	0.000	0.000
295	D	301	THR	0	-0.034	-0.033	2.767	-1.515	-0.288	0.524	-0.461	-1.289	-0.003
296	D	302	ASP	-1	-0.745	-0.858	5.122	-4.365	-4.287	0.000	-0.002	-0.076	0.000
297	D	303	VAL	0	-0.026	-0.013	7.847	0.216	0.216	0.000	0.000	0.000	0.000
298	D	304	PHE	0	0.020	0.005	9.905	-0.033	-0.033	0.000	0.000	0.000	0.000
299	D	305	TYR	0	-0.011	-0.046	14.091	0.168	0.168	0.000	0.000	0.000	0.000
300	D	306	LYS	1	0.917	0.968	17.664	0.569	0.569	0.000	0.000	0.000	0.000
301	D	307	GLU	-1	-0.745	-0.783	20.752	-0.433	-0.433	0.000	0.000	0.000	0.000
302	D	308	ASN	0	-0.015	-0.013	23.161	0.024	0.024	0.000	0.000	0.000	0.000
303	D	309	SER	0	-0.002	-0.020	26.181	-0.003	-0.003	0.000	0.000	0.000	0.000
304	D	310	TYR	0	0.002	-0.009	24.965	0.025	0.025	0.000	0.000	0.000	0.000
305	D	311	THR	0	-0.004	-0.020	27.174	-0.013	-0.013	0.000	0.000	0.000	0.000
306	D	312	THR	0	-0.065	-0.020	26.812	0.025	0.025	0.000	0.000	0.000	0.000
307	D	313	THR	0	-0.016	-0.025	28.675	0.008	0.008	0.000	0.000	0.000	0.000
308	D	314	ILE	0	-0.038	-0.001	26.634	0.015	0.015	0.000	0.000	0.000	0.000
309	D	315	LYS	0	0.007	0.009	30.747	0.028	0.028	0.000	0.000	0.000	0.000
310	D	702	HOH	0	-0.028	-0.024	30.671	0.008	0.008	0.000	0.000	0.000	0.000
311	D	703	HOH	0	-0.012	-0.018	24.497	-0.019	-0.019	0.000	0.000	0.000	0.000
312	D	705	HOH	0	-0.023	-0.019	24.899	-0.001	-0.001	0.000	0.000	0.000	0.000
313	D	706	HOH	0	0.011	0.006	13.327	0.067	0.067	0.000	0.000	0.000	0.000
314	D	708	HOH	0	-0.004	-0.013	23.161	-0.020	-0.020	0.000	0.000	0.000	0.000
315	D	709	HOH	0	0.034	0.031	17.388	0.006	0.006	0.000	0.000	0.000	0.000
316	D	711	HOH	0	-0.005	-0.012	5.129	-0.753	-0.753	0.000	0.000	0.000	0.000
317	D	712	HOH	0	-0.052	-0.042	32.935	0.003	0.003	0.000	0.000	0.000	0.000
318	D	713	HOH	0	-0.011	-0.017	23.014	0.004	0.004	0.000	0.000	0.000	0.000
319	D	714	HOH	0	-0.016	-0.025	14.275	0.006	0.006	0.000	0.000	0.000	0.000
320	D	715	HOH	0	-0.003	-0.017	22.365	-0.010	-0.010	0.000	0.000	0.000	0.000
321	D	716	HOH	0	0.032	0.023	35.306	-0.003	-0.003	0.000	0.000	0.000	0.000
322	D	719	HOH	0	-0.043	-0.033	35.246	0.003	0.003	0.000	0.000	0.000	0.000
323	D	720	HOH	0	-0.041	-0.028	44.251	0.001	0.001	0.000	0.000	0.000	0.000
324	D	721	HOH	0	-0.029	-0.034	22.289	-0.014	-0.014	0.000	0.000	0.000	0.000
325	D	722	HOH	0	-0.023	-0.027	21.534	-0.017	-0.017	0.000	0.000	0.000	0.000
326	D	723	HOH	0	-0.061	-0.058	23.776	0.007	0.007	0.000	0.000	0.000	0.000
327	D	725	HOH	0	-0.007	-0.015	2.398	0.523	2.421	1.083	-1.384	-1.597	-0.010
328	D	726	HOH	0	0.033	0.013	20.458	-0.030	-0.030	0.000	0.000	0.000	0.000
329	D	727	HOH	0	-0.050	-0.047	25.803	0.008	0.008	0.000	0.000	0.000	0.000
330	D	728	HOH	0	0.023	0.013	21.293	0.034	0.034	0.000	0.000	0.000	0.000
331	D	729	HOH	0	0.000	-0.001	22.802	0.003	0.003	0.000	0.000	0.000	0.000
332	D	730	HOH	0	0.016	0.003	15.887	-0.021	-0.021	0.000	0.000	0.000	0.000
333	D	731	HOH	0	0.012	0.003	12.600	0.024	0.024	0.000	0.000	0.000	0.000
334	D	732	HOH	0	-0.028	-0.032	36.664	0.004	0.004	0.000	0.000	0.000	0.000
335	D	733	HOH	0	-0.033	-0.024	13.510	0.014	0.014	0.000	0.000	0.000	0.000
336	D	734	HOH	0	-0.029	-0.023	11.779	0.019	0.019	0.000	0.000	0.000	0.000
337	D	735	HOH	0	-0.068	-0.056	5.585	0.375	0.375	0.000	0.000	0.000	0.000
338	D	736	HOH	0	-0.033	-0.028	8.528	0.131	0.131	0.000	0.000	0.000	0.000
339	D	738	HOH	0	0.013	0.009	12.870	-0.040	-0.040	0.000	0.000	0.000	0.000
340	D	739	HOH	0	-0.012	-0.020	7.470	0.146	0.146	0.000	0.000	0.000	0.000
341	D	740	HOH	0	-0.056	-0.043	33.910	-0.001	-0.001	0.000	0.000	0.000	0.000
342	D	741	HOH	0	0.018	0.009	10.933	0.008	0.008	0.000	0.000	0.000	0.000
343	D	742	HOH	0	-0.046	-0.032	14.586	0.033	0.033	0.000	0.000	0.000	0.000
344	D	743	HOH	0	-0.001	-0.003	38.112	-0.001	-0.001	0.000	0.000	0.000	0.000
345	D	744	HOH	0	-0.022	-0.025	24.450	-0.009	-0.009	0.000	0.000	0.000	0.000
346	D	745	HOH	0	-0.036	-0.028	47.725	0.002	0.002	0.000	0.000	0.000	0.000
347	D	746	HOH	0	-0.025	-0.027	46.424	-0.002	-0.002	0.000	0.000	0.000	0.000
348	D	747	HOH	0	-0.056	-0.041	3.041	1.230	1.588	0.034	-0.148	-0.244	0.000
349	D	748	HOH	0	-0.009	-0.021	12.455	-0.053	-0.053	0.000	0.000	0.000	0.000
350	D	749	HOH	0	0.012	0.000	30.130	-0.010	-0.010	0.000	0.000	0.000	0.000
351	D	754	HOH	0	0.025	0.022	21.800	-0.023	-0.023	0.000	0.000	0.000	0.000
352	D	755	HOH	0	0.015	0.008	10.515	-0.198	-0.198	0.000	0.000	0.000	0.000
353	D	756	HOH	0	-0.023	-0.027	43.967	-0.002	-0.002	0.000	0.000	0.000	0.000
354	D	757	HOH	0	-0.002	-0.005	8.103	-0.251	-0.251	0.000	0.000	0.000	0.000
355	D	758	HOH	0	0.035	0.028	29.638	-0.004	-0.004	0.000	0.000	0.000	0.000
356	D	760	HOH	0	0.026	0.022	36.314	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #357(D:601:TTT )