FMO DATABASE

FMODB ID: 8JM9Y

Calculation Name: 7JRN-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: 7JRN

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-03

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:

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	-4814144.066068
FMO2-HF: Nuclear repulsion	4682532.754115
FMO2-HF: Total energy	-131611.311953
FMO2-MP2: Total energy	-131986.092865

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.
-117.362	-85.037	65.338	-28.403	-69.258	0.060

Interactive mode: IFIE and PIEDA for fragment #357(A:401:TTT )

Summations of interaction energy for fragment #357(A: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.
-117.362	-85.037	65.338	-28.403	-69.258	-0.06

Interaction energy analysis for fragmet #357(A:401:TTT )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.033

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	1	GLU	-1	-0.865	-0.932	51.535	-0.084	-0.084	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.017	-0.003	48.327	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	ARG	1	0.844	0.921	48.098	0.097	0.097	0.000	0.000	0.000	0.000
4	A	4	THR	0	-0.017	-0.020	45.784	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.001	0.010	40.538	0.003	0.003	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.910	0.962	42.130	0.191	0.191	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.021	-0.009	37.476	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	0.001	36.419	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.023	0.018	33.980	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.013	0.012	29.910	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.049	0.020	27.737	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.746	-0.855	26.776	-0.475	-0.475	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.098	-0.049	28.313	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.052	-0.017	29.793	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.026	-0.020	32.858	0.045	0.045	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.037	-0.013	33.773	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.017	-0.010	34.968	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.031	-0.022	38.073	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.005	0.006	37.545	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.021	-0.019	41.198	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.014	0.001	38.905	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.765	-0.876	42.297	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.043	-0.019	42.448	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.099	-0.063	43.272	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.020	-0.024	40.967	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.053	-0.027	35.847	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.067	0.017	34.214	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.002	-0.017	33.256	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.098	-0.043	34.052	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.019	-0.006	37.204	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.034	0.007	34.069	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.050	0.043	32.305	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.054	-0.047	27.237	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.022	0.024	29.270	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.044	-0.025	24.385	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.010	0.014	27.973	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.892	-0.946	26.688	-0.324	-0.324	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.027	0.007	23.275	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.061	-0.025	23.795	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.798	-0.874	25.135	-0.280	-0.280	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.029	-0.025	26.957	0.030	0.030	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.023	-0.004	28.788	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.901	0.923	28.703	0.158	0.158	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.021	0.006	31.494	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.949	0.977	34.807	0.105	0.105	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.004	0.015	37.949	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.043	0.040	38.686	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.059	0.010	40.423	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.037	-0.035	38.730	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.004	-0.003	35.434	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.809	-0.887	38.402	-0.165	-0.165	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.067	-0.038	40.359	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.882	0.954	34.786	0.194	0.194	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.020	0.004	31.666	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.048	-0.025	31.281	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.028	0.006	26.472	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.020	0.009	29.014	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.002	-0.010	24.557	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.016	0.014	26.663	0.021	0.021	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.100	-0.055	29.637	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.732	-0.872	32.115	-0.272	-0.272	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.907	-0.942	33.434	-0.328	-0.328	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.032	-0.021	34.371	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.004	0.002	31.345	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.877	0.937	28.713	0.331	0.331	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.010	0.016	29.107	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.721	-0.830	30.415	-0.378	-0.378	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.032	-0.018	26.182	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.035	-0.015	24.061	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.897	-0.952	25.705	-0.484	-0.484	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.049	-0.043	25.503	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.052	-0.069	21.439	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.057	-0.003	21.032	-0.109	-0.109	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.012	-0.010	18.661	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.046	0.022	21.342	0.044	0.044	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.800	-0.846	17.314	-0.849	-0.849	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.005	-0.010	20.764	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.059	-0.042	18.066	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.004	0.007	16.578	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.052	0.021	18.923	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.051	0.035	21.251	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.807	0.892	13.769	1.191	1.191	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.006	-0.008	16.741	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.026	0.007	18.585	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.017	-0.014	17.733	0.064	0.064	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.006	0.012	15.052	0.054	0.054	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.036	0.010	16.540	0.040	0.040	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.034	-0.019	19.566	0.065	0.065	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.032	-0.034	16.608	0.115	0.115	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.034	0.014	15.300	0.071	0.071	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.849	0.938	17.947	0.370	0.370	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.877	0.946	20.715	0.308	0.308	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.049	-0.025	12.266	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.877	0.940	19.317	0.295	0.295	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.037	-0.008	17.090	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.028	0.003	19.503	0.029	0.029	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.080	0.010	21.286	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.021	-0.001	19.874	0.054	0.054	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.017	-0.002	20.416	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.020	0.005	23.102	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.025	-0.006	18.972	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.013	0.014	19.673	0.059	0.059	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.009	-0.002	16.297	-0.148	-0.148	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.011	-0.007	13.080	0.041	0.041	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.929	0.967	15.592	0.171	0.171	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.004	0.007	9.652	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.014	-0.017	13.069	0.100	0.100	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.894	-0.942	12.078	-0.425	-0.425	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.024	-0.011	6.543	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.073	0.044	7.437	-0.398	-0.398	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.006	0.016	7.213	-0.237	-0.237	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.021	0.003	4.811	-0.195	-0.195	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.008	0.007	6.808	-0.147	-0.147	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.003	0.005	10.157	0.096	0.096	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.028	0.015	7.728	0.208	0.208	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.034	9.703	0.063	0.063	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.007	0.001	11.496	0.128	0.128	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.007	-0.008	14.203	0.108	0.108	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.009	-0.018	11.968	0.143	0.143	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.009	0.011	14.577	0.125	0.125	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.050	0.002	17.015	0.185	0.185	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.059	-0.016	16.375	0.172	0.172	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.065	-0.029	15.252	0.081	0.081	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.932	-0.963	19.368	-0.622	-0.622	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.007	0.005	17.243	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.927	0.971	21.107	0.691	0.691	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.015	-0.003	17.295	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.017	0.002	21.777	0.124	0.124	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.062	0.036	20.093	0.063	0.063	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.022	-0.013	23.420	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.056	0.054	22.306	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.016	-0.023	17.544	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.029	-0.006	21.561	0.038	0.038	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.802	-0.868	24.809	-0.540	-0.540	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.034	-0.026	21.226	0.020	0.020	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.037	-0.034	19.718	0.043	0.043	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.007	-0.002	22.374	0.021	0.021	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.839	0.888	24.856	0.504	0.504	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.022	0.012	20.143	0.027	0.027	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.890	0.944	22.278	0.606	0.606	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.029	0.000	23.938	0.030	0.030	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.040	0.020	23.441	0.041	0.041	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.887	-0.893	23.413	-0.426	-0.426	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.047	0.010	18.733	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.007	0.012	18.799	-0.095	-0.095	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.070	0.026	18.849	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.025	0.027	16.642	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.020	-0.019	14.599	-0.144	-0.144	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.021	0.003	14.049	-0.153	-0.153	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.037	0.022	15.826	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.005	0.008	10.970	-0.108	-0.108	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.011	-0.002	9.584	-0.248	-0.248	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.003	0.017	11.584	-0.100	-0.100	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.043	-0.057	13.889	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.082	-0.022	8.208	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.055	-0.021	8.481	-0.356	-0.356	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.843	0.934	3.482	5.498	5.721	0.002	-0.036	-0.189	0.000
158	A	158	THR	0	-0.030	-0.016	9.051	0.385	0.385	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.035	0.005	9.648	-0.189	-0.189	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.032	0.020	10.325	0.164	0.164	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.862	-0.896	5.280	-1.957	-1.957	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.017	0.016	2.268	-1.720	-0.994	1.651	-0.429	-1.947	0.000
163	A	163	GLY	0	0.040	0.021	2.374	-4.575	-2.354	1.822	-1.787	-2.256	-0.020
164	A	164	ASP	-1	-0.805	-0.894	1.789	-37.286	-36.506	21.676	-8.379	-14.076	-0.075
165	A	165	VAL	0	0.019	0.009	3.606	0.265	0.711	0.098	0.283	-0.827	0.003
166	A	166	ARG	1	0.923	0.951	4.742	6.241	6.601	0.000	-0.010	-0.350	0.000
167	A	167	GLU	-1	-0.798	-0.871	1.951	-21.865	-21.882	5.705	-2.571	-3.116	-0.036
168	A	168	THR	0	-0.029	-0.039	5.785	1.501	1.501	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.042	-0.036	8.291	0.768	0.768	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.011	0.018	8.838	0.730	0.730	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.021	0.013	6.490	0.830	0.830	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.022	-0.018	11.212	0.423	0.423	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.019	-0.032	13.263	0.254	0.254	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.026	-0.007	12.982	0.358	0.358	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.028	0.017	15.463	0.253	0.253	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.011	-0.007	18.274	0.077	0.077	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.067	-0.032	20.078	0.026	0.026	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.001	-0.015	18.083	0.022	0.022	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.816	-0.899	22.369	-0.731	-0.731	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.029	-0.024	25.107	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.033	0.017	21.772	0.028	0.028	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.897	0.926	23.802	0.415	0.415	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.863	0.958	15.262	0.943	0.943	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.021	0.004	22.527	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.004	0.000	18.035	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.032	-0.002	22.520	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.035	-0.032	20.784	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.021	0.001	23.392	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	CYM	-1	-0.764	-0.793	25.244	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.894	0.925	26.528	0.043	0.043	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.028	-0.045	28.981	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.036	-0.067	27.587	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.004	0.022	29.593	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.039	-0.033	28.262	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.004	0.003	24.878	0.018	0.018	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.003	0.011	25.332	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.025	-0.013	20.917	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.009	-0.001	23.406	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.014	-0.007	17.617	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.859	0.911	21.594	0.671	0.671	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.070	0.056	20.745	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.037	0.009	14.106	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.889	-0.955	15.750	-1.264	-1.264	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.056	-0.025	16.584	0.051	0.051	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.021	0.012	15.775	0.098	0.098	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.009	0.012	9.899	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.067	-0.030	11.920	0.185	0.185	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.011	0.015	3.135	-0.853	-0.314	0.073	-0.122	-0.491	0.000
209	A	209	GLY	0	-0.013	-0.011	8.500	0.193	0.193	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.028	-0.016	9.739	0.302	0.302	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.080	0.055	7.703	-0.217	-0.217	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.007	0.020	11.781	-0.098	-0.098	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.006	-0.058	15.589	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.792	-0.872	17.918	-0.227	-0.227	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.020	-0.017	17.327	0.026	0.026	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.003	0.009	16.225	0.014	0.014	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.887	0.965	18.576	0.405	0.405	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.880	0.940	22.265	0.178	0.178	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.035	0.017	21.273	0.010	0.010	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.058	-0.023	15.770	0.041	0.041	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.023	-0.020	17.740	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.004	-0.011	15.205	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.001	0.006	15.665	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	CYS	0	0.013	0.025	18.575	-0.040	-0.040	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.048	0.004	21.645	0.031	0.031	0.000	0.000	0.000	0.000
226	A	226	CYS	0	-0.032	-0.036	23.245	0.016	0.016	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.002	0.025	22.750	0.016	0.016	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.904	0.956	23.691	0.012	0.012	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.013	-0.017	18.125	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.011	0.018	21.139	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.022	0.018	20.650	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.912	0.965	16.033	0.449	0.449	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.030	0.018	19.848	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.043	-0.012	20.251	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.015	-0.021	22.223	0.033	0.033	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.023	0.008	24.720	0.015	0.015	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.029	-0.021	20.239	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.832	-0.920	24.020	-0.407	-0.407	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.006	-0.025	20.330	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.048	0.042	21.170	0.034	0.034	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.019	-0.011	15.425	0.014	0.014	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.020	0.010	16.487	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.020	0.011	7.930	0.087	0.087	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.078	-0.017	11.741	-0.134	-0.134	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.032	-0.004	6.434	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.008	-0.009	6.303	0.164	0.164	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.029	0.030	2.578	-2.961	-0.302	1.520	-1.057	-3.121	0.012
248	A	248	PRO	0	0.002	0.029	2.420	-7.543	-3.524	3.537	-1.476	-6.079	0.019
249	A	249	ALA	0	0.031	0.028	5.091	0.015	0.157	0.000	-0.011	-0.131	0.000
250	A	250	GLN	0	-0.023	-0.018	8.678	-0.248	-0.248	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.017	0.005	11.167	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.835	-0.895	12.933	0.049	0.049	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.048	-0.009	12.286	-0.045	-0.045	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.930	0.945	16.328	0.050	0.050	0.000	0.000	0.000	0.000
255	A	255	HIS	0	0.003	-0.003	20.070	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.035	0.026	21.714	0.023	0.023	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.105	-0.069	19.718	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.017	-0.007	14.942	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.019	0.001	17.325	0.033	0.033	0.000	0.000	0.000	0.000
260	A	260	CYS	0	0.010	0.009	13.331	0.050	0.050	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.001	0.002	10.815	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.016	-0.002	6.171	0.264	0.264	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.772	-0.877	6.742	0.211	0.211	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.026	-0.019	2.562	-8.116	-1.923	4.201	-2.227	-8.167	-0.020
265	A	265	THR	0	0.003	-0.008	5.202	0.642	0.742	0.000	-0.004	-0.097	0.000
266	A	266	GLY	0	0.027	0.018	5.980	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	267	ASN	0	0.021	0.004	3.136	-0.845	-0.080	0.035	-0.230	-0.569	-0.001
268	A	268	TYR	0	0.056	0.025	2.657	-8.988	-0.020	3.556	-3.133	-9.391	0.017
269	A	269	GLN	0	0.009	-0.003	1.808	-19.028	-20.191	17.792	-6.004	-10.625	0.051
270	A	270	CYS	0	-0.103	-0.048	3.221	-7.079	-7.576	0.075	1.537	-1.116	0.003
271	A	271	GLY	0	0.006	0.009	3.753	-1.262	-1.034	0.001	-0.029	-0.200	0.000
272	A	272	HIS	0	-0.040	-0.042	5.506	-0.742	-0.742	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.030	0.006	2.548	-2.553	-0.844	1.541	-0.726	-2.524	-0.005
274	A	274	LYS	1	0.827	0.908	7.066	-0.044	-0.044	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.023	0.013	9.333	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.002	0.010	11.242	0.171	0.171	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.026	-0.036	13.973	-0.084	-0.084	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.039	0.021	16.954	0.109	0.109	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.859	0.942	19.997	0.416	0.416	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.789	-0.864	23.411	-0.229	-0.229	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.029	-0.017	23.734	0.036	0.036	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.048	-0.006	18.138	-0.050	-0.050	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.031	-0.054	19.023	0.060	0.060	0.000	0.000	0.000	0.000
284	A	284	CYS	0	-0.043	-0.013	13.691	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.006	-0.012	15.302	0.056	0.056	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.790	-0.870	13.524	-0.224	-0.224	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.052	0.025	14.188	0.079	0.079	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.026	-0.014	15.214	-0.034	-0.034	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.044	-0.007	17.754	0.034	0.034	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.001	0.000	18.288	-0.057	-0.057	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.004	0.004	18.363	0.048	0.048	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.912	0.960	19.629	0.107	0.107	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.035	-0.027	19.997	0.030	0.030	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.042	0.016	22.221	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.870	-0.905	21.135	0.047	0.047	0.000	0.000	0.000	0.000
296	A	296	TYR	0	0.030	0.003	12.041	-0.013	-0.013	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.848	0.914	15.362	-0.172	-0.172	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.024	0.014	12.048	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	299	PRO	0	0.002	0.012	7.160	-0.042	-0.042	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.001	0.010	6.996	-0.160	-0.160	0.000	0.000	0.000	0.000
301	A	301	THR	0	-0.047	-0.036	2.613	-1.361	-0.253	0.862	-0.442	-1.529	-0.002
302	A	302	ASP	-1	-0.757	-0.887	5.001	-4.962	-4.868	0.000	-0.004	-0.090	0.000
303	A	303	VAL	0	-0.026	-0.016	7.685	0.315	0.315	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.025	0.002	9.787	-0.069	-0.069	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.002	-0.041	13.944	0.197	0.197	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.946	0.972	17.568	0.586	0.586	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.838	-0.886	20.721	-0.454	-0.454	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.028	-0.013	23.057	0.004	0.004	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.061	0.024	26.331	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.025	-0.003	24.692	0.037	0.037	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.001	-0.024	27.056	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.027	0.010	26.845	0.025	0.025	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.013	-0.018	28.679	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.053	-0.015	26.404	0.019	0.019	0.000	0.000	0.000	0.000
315	A	315	LYS	0	0.026	0.024	30.569	0.027	0.027	0.000	0.000	0.000	0.000
316	A	501	HOH	0	-0.022	-0.037	32.453	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	503	HOH	0	-0.018	-0.006	22.043	0.024	0.024	0.000	0.000	0.000	0.000
318	A	504	HOH	0	0.046	0.030	6.860	-0.255	-0.255	0.000	0.000	0.000	0.000
319	A	505	HOH	0	-0.028	-0.022	20.963	0.008	0.008	0.000	0.000	0.000	0.000
320	A	506	HOH	0	-0.032	-0.029	6.718	-0.102	-0.102	0.000	0.000	0.000	0.000
321	A	507	HOH	0	0.029	0.013	26.051	0.015	0.015	0.000	0.000	0.000	0.000
322	A	509	HOH	0	-0.006	-0.011	9.184	-0.034	-0.034	0.000	0.000	0.000	0.000
323	A	511	HOH	0	-0.028	-0.022	4.252	-0.147	-0.099	0.000	-0.004	-0.045	0.000
324	A	512	HOH	0	-0.010	-0.027	2.546	0.258	1.303	0.548	-0.638	-0.956	-0.002
325	A	513	HOH	0	-0.039	-0.051	7.459	0.007	0.007	0.000	0.000	0.000	0.000
326	A	514	HOH	0	0.034	0.020	32.748	0.000	0.000	0.000	0.000	0.000	0.000
327	A	515	HOH	0	-0.038	-0.030	12.656	0.005	0.005	0.000	0.000	0.000	0.000
328	A	516	HOH	0	-0.016	-0.020	23.245	0.027	0.027	0.000	0.000	0.000	0.000
329	A	517	HOH	0	-0.004	-0.012	12.041	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	518	HOH	0	-0.012	-0.015	22.642	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	519	HOH	0	-0.020	-0.012	10.571	-0.053	-0.053	0.000	0.000	0.000	0.000
332	A	520	HOH	0	0.032	0.021	27.911	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	521	HOH	0	-0.018	-0.006	25.122	0.021	0.021	0.000	0.000	0.000	0.000
334	A	522	HOH	0	0.042	0.028	18.083	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	523	HOH	0	0.006	-0.016	20.213	0.023	0.023	0.000	0.000	0.000	0.000
336	A	524	HOH	0	-0.030	-0.025	25.100	0.007	0.007	0.000	0.000	0.000	0.000
337	A	525	HOH	0	-0.034	-0.015	24.368	0.005	0.005	0.000	0.000	0.000	0.000
338	A	526	HOH	0	-0.014	-0.017	15.918	0.030	0.030	0.000	0.000	0.000	0.000
339	A	527	HOH	0	0.023	0.009	17.310	0.010	0.010	0.000	0.000	0.000	0.000
340	A	528	HOH	0	-0.040	-0.034	35.674	0.007	0.007	0.000	0.000	0.000	0.000
341	A	529	HOH	0	-0.029	-0.034	4.971	0.041	0.041	0.000	0.000	0.000	0.000
342	A	530	HOH	0	0.018	0.013	32.427	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	531	HOH	0	0.026	0.004	9.172	-0.186	-0.186	0.000	0.000	0.000	0.000
344	A	533	HOH	0	-0.027	-0.014	22.069	-0.022	-0.022	0.000	0.000	0.000	0.000
345	A	534	HOH	0	-0.046	-0.037	29.829	0.005	0.005	0.000	0.000	0.000	0.000
346	A	535	HOH	0	-0.011	-0.005	23.392	0.005	0.005	0.000	0.000	0.000	0.000
347	A	536	HOH	0	-0.009	-0.027	12.825	0.009	0.009	0.000	0.000	0.000	0.000
348	A	539	HOH	0	-0.013	-0.012	3.431	-0.182	0.391	0.110	-0.271	-0.411	-0.001
349	A	540	HOH	0	-0.044	-0.037	32.698	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	541	HOH	0	-0.031	-0.037	22.852	0.012	0.012	0.000	0.000	0.000	0.000
351	A	542	HOH	0	0.042	0.029	31.135	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	543	HOH	0	0.022	0.014	40.104	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	544	HOH	0	-0.049	-0.041	24.869	0.012	0.012	0.000	0.000	0.000	0.000
354	A	545	HOH	0	0.001	-0.001	37.129	0.002	0.002	0.000	0.000	0.000	0.000
355	A	546	HOH	0	-0.022	-0.017	2.615	-1.728	-0.672	0.533	-0.633	-0.955	-0.003
356	A	547	HOH	0	0.000	0.000	46.117	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #357(A:401:TTT )