FMO DATABASE

FMODB ID: 3QK9L

Calculation Name: 7NBT-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(benzotriazol-1-yl)-1-[(4~{s})-4-methyl-6,7-dihydro-4~{h}-thieno[3,2-c]pyridin-5-yl]ethanone

ligand 3-letter code: U7W

PDB ID: 7NBT

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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	340
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4499283.139029
FMO2-HF: Nuclear repulsion	4373779.732804
FMO2-HF: Total energy	-125503.406225
FMO2-MP2: Total energy	-125855.878421

3D Structure

Snapshot

Ligand structure

U7W

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.
-87.822	-60.681	52.253	-21.295	-58.106	-0.011

Interactive mode: IFIE and PIEDA for fragment #340(A:402:U7W)

Summations of interaction energy for fragment #340(A:402:U7W)

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.
-87.822	-60.681	52.253	-21.295	-58.106	0.011

Interaction energy analysis for fragmet #340(A:402:U7W)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.027

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	SER	0	-0.011	-0.003	34.105	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.048	-0.023	30.981	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.000	-0.009	25.675	0.010	0.010	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.956	23.303	-0.369	-0.369	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.864	0.930	17.771	-0.733	-0.733	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.005	20.230	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.017	17.965	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.012	19.915	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.009	20.582	0.038	0.038	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.030	-0.018	18.290	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.020	0.018	19.971	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.871	0.939	22.373	-0.488	-0.488	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.056	0.032	16.281	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.803	-0.869	17.924	0.684	0.684	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.075	-0.029	18.980	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.015	18.795	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.016	12.638	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	15.517	-0.126	-0.126	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.018	0.000	13.495	0.196	0.196	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.008	-0.009	12.054	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.015	11.700	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.031	-0.001	10.836	0.147	0.147	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	-0.002	11.443	-0.242	-0.242	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.014	10.322	0.171	0.171	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	0.014	6.242	-0.076	-0.076	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.029	0.018	8.950	0.332	0.332	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.062	-0.022	5.790	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.030	-0.021	8.104	-0.510	-0.510	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.011	0.001	10.561	0.038	0.038	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.007	13.401	0.062	0.062	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.017	16.054	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	0.003	19.586	0.027	0.027	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.874	22.136	0.350	0.350	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.911	-0.952	24.470	0.218	0.218	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.024	-0.011	18.899	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.013	-0.011	15.494	0.064	0.064	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.037	-0.024	14.523	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	-0.004	10.167	0.096	0.096	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.029	5.909	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.888	7.438	-0.584	-0.584	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.046	-0.038	2.568	-6.712	-3.387	3.159	-1.508	-4.976	-0.015
42	A	42	VAL	0	0.014	0.009	5.038	-1.057	-0.998	-0.001	-0.004	-0.054	0.000
43	A	43	ILE	0	-0.065	-0.033	7.097	0.038	0.038	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.044	-0.011	5.273	0.505	0.505	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.027	-0.038	7.422	-0.349	-0.349	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.028	-0.018	6.556	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.962	-0.968	7.412	-1.017	-1.017	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.823	-0.891	8.291	-1.312	-1.312	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.012	0.007	2.529	-2.281	-1.831	5.127	-1.103	-4.474	0.005
50	A	50	LEU	0	0.002	0.002	5.635	0.569	0.569	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.063	-0.051	7.476	0.141	0.141	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.020	0.039	5.881	-0.068	0.034	-0.001	-0.003	-0.099	0.000
53	A	53	ASN	0	-0.020	-0.012	9.104	0.154	0.154	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.029	-0.025	4.390	-0.525	-0.218	0.004	-0.055	-0.256	0.000
55	A	55	GLU	-1	-0.873	-0.944	11.204	-0.181	-0.181	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.851	-0.924	14.905	-0.386	-0.386	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.107	-0.066	9.600	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.018	13.501	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.027	0.023	14.667	0.031	0.031	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.855	0.941	14.403	0.705	0.705	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.843	0.944	11.715	0.954	0.954	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.001	17.342	0.071	0.071	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.031	0.005	18.819	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.038	0.038	19.783	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.013	16.673	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.003	12.820	-0.090	-0.090	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	0.003	16.053	0.082	0.082	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.014	16.256	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.018	17.791	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.067	0.029	18.383	0.074	0.074	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.010	20.069	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.008	-0.013	21.511	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.040	-0.005	24.130	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.039	0.039	20.894	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.012	0.007	20.791	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.916	0.966	22.582	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.013	18.898	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.058	-0.039	22.173	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.031	-0.018	22.194	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.017	17.072	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	-0.001	17.651	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.024	0.044	12.171	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.010	-0.007	14.310	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.059	-0.023	12.888	0.021	0.021	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.023	0.001	7.517	-0.155	-0.155	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.008	0.008	8.795	0.088	0.088	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.019	11.426	-0.148	-0.148	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.944	13.156	-0.278	-0.278	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.011	14.684	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.956	0.997	18.156	-0.077	-0.077	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	-0.005	20.807	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.875	-0.941	23.477	0.075	0.075	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.018	26.198	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.032	0.002	25.785	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.023	-0.015	22.104	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	-0.004	25.706	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.890	0.948	23.991	-0.359	-0.359	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.009	24.201	0.057	0.057	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.034	-0.003	23.015	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.901	0.927	26.026	-0.344	-0.344	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.049	22.395	0.062	0.062	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.952	0.969	23.543	-0.538	-0.538	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.013	19.227	0.093	0.093	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.013	20.357	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.850	0.908	14.460	-0.939	-0.939	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.023	16.489	-0.096	-0.096	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.007	-0.007	19.871	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.007	19.354	0.068	0.068	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.006	19.711	-0.104	-0.104	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.011	0.023	20.573	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.032	18.460	0.102	0.102	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.028	-0.007	12.330	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.023	16.232	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.012	0.014	9.608	0.090	0.090	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.011	12.788	-0.216	-0.216	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.032	8.884	0.303	0.303	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	-0.004	9.351	-0.647	-0.647	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.011	6.344	0.836	0.836	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.012	10.552	-0.326	-0.326	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.019	12.301	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.017	13.987	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.000	-0.024	13.617	0.159	0.159	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.065	-0.017	11.645	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	-0.003	13.274	-0.175	-0.175	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.008	13.465	0.225	0.225	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.002	7.917	-0.106	-0.106	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.021	0.010	14.798	0.210	0.210	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	-0.004	12.160	0.113	0.113	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.014	14.854	-0.118	-0.118	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.020	13.512	0.236	0.236	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.755	0.848	14.284	-1.202	-1.202	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.026	0.010	16.959	0.054	0.054	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.028	0.012	15.339	0.132	0.132	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.011	13.919	0.059	0.059	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.012	0.004	11.325	0.239	0.239	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.007	8.838	-0.400	-0.400	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.879	0.942	9.428	-0.711	-0.711	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.037	0.023	7.767	-0.258	-0.258	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.020	6.344	-0.776	-0.776	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.021	-0.010	3.025	-0.625	0.776	0.180	-0.404	-1.177	0.003
141	A	141	LEU	0	0.059	0.039	2.425	-7.774	-5.637	1.974	-1.372	-2.739	-0.010
142	A	142	ASN	0	0.052	0.019	3.284	-1.168	2.734	0.606	-1.285	-3.223	0.006
143	A	143	GLY	0	0.030	0.022	4.285	-1.168	-0.692	0.025	-0.048	-0.454	0.001
144	A	144	SER	0	0.010	0.007	3.456	0.254	1.181	0.053	-0.234	-0.746	0.001
145	A	145	CYS	0	-0.028	0.003	2.537	-6.192	-6.421	5.645	-1.713	-3.704	0.008
146	A	146	GLY	0	0.073	0.020	5.087	-1.952	-1.778	-0.001	-0.017	-0.157	0.000
147	A	147	SER	0	-0.053	-0.022	7.622	-0.840	-0.840	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.006	9.399	0.387	0.387	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.024	12.039	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.047	-0.039	13.872	-0.168	-0.168	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	0.002	17.644	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.059	-0.024	21.053	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.925	-0.955	24.102	0.451	0.451	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.041	0.017	27.683	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.808	-0.913	28.977	0.392	0.392	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.061	-0.018	25.909	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	0.000	20.461	0.025	0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.016	0.001	22.089	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.069	0.025	16.768	0.078	0.078	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.017	0.008	15.696	-0.105	-0.105	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.012	7.176	-0.466	-0.466	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.041	9.279	-0.259	-0.259	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.002	-0.005	1.985	-12.707	-14.719	8.290	-2.380	-3.899	0.025
164	A	164	HIS	0	-0.019	-0.013	4.532	-1.568	-0.968	0.006	-0.071	-0.535	0.000
165	A	165	MET	0	-0.011	0.002	2.683	-12.632	-7.614	10.273	-4.519	-10.772	0.006
166	A	166	GLU	-1	-0.833	-0.906	1.902	-19.666	-17.045	10.050	-3.690	-8.981	0.004
167	A	167	LEU	0	0.001	0.008	3.709	-2.125	-0.979	0.025	-0.272	-0.899	0.000
168	A	168	PRO	0	0.015	-0.012	5.465	-0.510	-0.510	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.027	7.829	-0.249	-0.249	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.019	6.307	-0.334	-0.334	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.048	-0.008	6.964	-0.250	-0.250	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.028	3.394	1.530	2.172	0.006	-0.127	-0.523	0.000
173	A	173	ALA	0	0.026	0.009	6.559	-1.755	-1.755	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.038	0.003	6.930	1.958	1.958	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	0.000	8.676	-0.582	-0.582	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.846	11.274	1.189	1.189	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.001	-0.016	13.623	0.062	0.062	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.920	-0.929	15.687	0.407	0.407	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.009	11.844	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.029	-0.031	11.322	-0.098	-0.098	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.036	0.003	5.044	-0.152	0.035	0.000	-0.017	-0.170	0.000
182	A	182	TYR	0	-0.064	-0.011	10.712	-0.426	-0.426	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.025	11.081	0.245	0.245	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.016	11.024	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.017	0.000	6.171	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.026	5.039	0.101	0.101	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.692	-0.793	2.521	-3.352	-1.447	1.520	-1.325	-2.101	-0.006
188	A	188	ARG	1	0.907	0.945	2.362	0.771	1.208	2.486	0.014	-2.937	-0.009
189	A	189	GLN	0	-0.015	0.002	2.459	-5.604	-2.483	2.779	-1.301	-4.599	-0.009
190	A	190	THR	0	-0.001	-0.007	3.498	0.275	0.446	0.046	0.171	-0.388	0.001
191	A	191	ALA	0	0.003	-0.003	5.389	0.026	0.026	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.010	0.005	3.513	0.651	0.873	0.002	-0.025	-0.199	0.000
193	A	193	ALA	0	-0.006	0.001	8.713	0.241	0.241	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.019	11.591	0.072	0.072	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.021	-0.017	12.948	-0.136	-0.136	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.020	-0.002	16.504	0.064	0.064	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.901	17.202	1.031	1.031	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.024	-0.040	19.786	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.005	21.096	0.077	0.077	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.029	-0.010	19.688	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.037	23.979	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.008	26.962	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.025	0.015	22.197	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.018	25.273	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	0.000	27.139	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.015	0.016	27.877	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.025	-0.020	26.043	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.001	28.439	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.019	-0.034	31.608	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.020	29.626	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	-0.006	31.068	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.019	0.001	32.552	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.008	33.997	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.042	-0.036	32.104	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.004	0.008	35.095	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.855	-0.938	32.656	0.224	0.224	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.932	0.947	35.683	-0.174	-0.174	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.071	-0.042	32.676	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.025	0.018	33.969	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.011	37.191	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.001	39.521	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.949	42.281	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.010	41.991	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.053	0.001	42.631	0.008	0.008	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.050	-0.046	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.019	41.788	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.074	0.035	36.268	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.002	38.053	0.012	0.012	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.804	-0.871	39.168	0.191	0.191	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.018	32.025	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	0.001	34.124	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.002	34.524	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.005	33.655	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.003	30.815	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.008	0.001	30.158	0.010	0.010	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.964	30.575	-0.192	-0.192	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.019	-0.017	28.920	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.005	25.106	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	0.005	25.181	0.048	0.048	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.866	-0.887	24.728	0.524	0.524	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.013	-0.001	27.453	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.004	30.623	0.023	0.023	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.035	0.000	31.918	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.036	34.596	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.923	33.242	0.334	0.334	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.003	-0.001	28.857	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.016	32.955	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.827	-0.900	36.143	0.269	0.269	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.063	-0.022	29.724	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.022	31.171	0.008	0.008	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.045	0.036	34.541	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.022	35.837	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.009	31.612	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.034	-0.018	36.343	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.034	-0.022	39.070	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.023	36.465	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.029	-0.032	37.319	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.022	40.512	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.015	0.010	39.082	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.052	40.061	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.022	35.934	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.005	-0.011	37.820	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.781	-0.876	39.953	0.187	0.187	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.034	0.006	34.687	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.038	35.283	0.012	0.012	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.018	36.311	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.000	-0.006	36.298	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	0.001	29.814	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.858	0.927	33.414	-0.185	-0.185	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.846	-0.933	35.497	0.173	0.173	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.004	0.013	31.870	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.006	28.889	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.082	-0.029	32.170	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.079	-0.048	35.197	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.006	0.021	31.540	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.013	28.132	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.036	-0.015	32.554	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.001	32.008	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.887	0.965	33.022	-0.179	-0.179	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.012	28.765	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.009	0.009	29.203	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.013	-0.001	27.929	0.021	0.021	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.001	26.922	0.023	0.023	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.020	23.146	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.008	25.126	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.011	20.677	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.020	25.331	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.790	-0.863	20.925	0.572	0.572	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.747	-0.829	20.070	0.729	0.729	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.792	-0.887	15.713	1.132	1.132	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.026	-0.008	20.316	0.040	0.040	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.022	0.014	23.033	-0.060	-0.060	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.046	-0.007	25.394	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.027	0.013	26.656	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.704	-0.820	23.142	0.706	0.706	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.014	0.013	26.454	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.043	0.029	28.958	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.863	0.968	24.103	-0.635	-0.635	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.003	-0.004	24.945	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.059	-0.034	29.323	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.091	-0.063	32.700	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.022	0.000	31.741	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.019	30.603	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.011	-0.007	30.064	0.015	0.015	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.936	-0.966	26.755	0.409	0.409	0.000	0.000	0.000	0.000
306	A	511	HOH	0	-0.006	-0.024	12.134	0.056	0.056	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.031	-0.040	20.969	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	520	HOH	0	-0.050	-0.036	44.079	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	521	HOH	0	-0.023	-0.021	8.690	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	525	HOH	0	-0.021	-0.043	24.361	0.021	0.021	0.000	0.000	0.000	0.000
311	A	528	HOH	0	-0.050	-0.039	30.057	0.005	0.005	0.000	0.000	0.000	0.000
312	A	529	HOH	0	-0.006	-0.019	17.751	-0.032	-0.032	0.000	0.000	0.000	0.000
313	A	536	HOH	0	-0.009	-0.017	14.102	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	539	HOH	0	-0.004	-0.003	21.782	0.014	0.014	0.000	0.000	0.000	0.000
315	A	542	HOH	0	-0.013	-0.015	21.754	-0.016	-0.016	0.000	0.000	0.000	0.000
316	A	544	HOH	0	0.027	0.015	24.537	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	548	HOH	0	-0.067	-0.055	23.783	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	551	HOH	0	-0.035	-0.032	13.996	0.042	0.042	0.000	0.000	0.000	0.000
319	A	552	HOH	0	-0.037	-0.030	9.672	-0.062	-0.062	0.000	0.000	0.000	0.000
320	A	554	HOH	0	-0.019	-0.027	10.590	0.285	0.285	0.000	0.000	0.000	0.000
321	A	556	HOH	0	-0.013	-0.008	21.307	0.017	0.017	0.000	0.000	0.000	0.000
322	A	560	HOH	0	0.023	-0.003	23.753	0.007	0.007	0.000	0.000	0.000	0.000
323	A	569	HOH	0	-0.041	-0.044	20.938	0.009	0.009	0.000	0.000	0.000	0.000
324	A	571	HOH	0	-0.018	-0.026	18.067	0.014	0.014	0.000	0.000	0.000	0.000
325	A	573	HOH	0	-0.003	-0.010	19.978	0.007	0.007	0.000	0.000	0.000	0.000
326	A	575	HOH	0	-0.004	-0.006	10.204	0.070	0.070	0.000	0.000	0.000	0.000
327	A	576	HOH	0	0.000	0.003	22.371	0.007	0.007	0.000	0.000	0.000	0.000
328	A	582	HOH	0	-0.038	-0.038	5.515	-0.389	-0.337	0.000	-0.007	-0.044	0.000
329	A	583	HOH	0	0.000	-0.017	7.526	-0.109	-0.109	0.000	0.000	0.000	0.000
330	A	585	HOH	0	-0.003	-0.007	24.620	0.008	0.008	0.000	0.000	0.000	0.000
331	A	588	HOH	0	-0.064	-0.046	21.491	-0.024	-0.024	0.000	0.000	0.000	0.000
332	A	592	HOH	0	0.007	-0.006	5.455	-0.069	-0.069	0.000	0.000	0.000	0.000
333	A	597	HOH	0	0.013	0.002	8.427	-0.035	-0.035	0.000	0.000	0.000	0.000
334	A	607	HOH	0	-0.014	-0.011	25.599	0.001	0.001	0.000	0.000	0.000	0.000
335	A	616	HOH	0	0.003	-0.010	25.597	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	620	HOH	0	-0.003	-0.017	42.306	0.001	0.001	0.000	0.000	0.000	0.000
337	A	622	HOH	0	0.014	0.005	28.391	0.009	0.009	0.000	0.000	0.000	0.000
338	A	626	HOH	0	-0.008	-0.013	22.262	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	641	HOH	0	0.008	0.008	24.758	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #340(A:402:U7W)