FMO DATABASE

FMODB ID: R1RV8

Calculation Name: 7M8P-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YSJ

PDB ID: 7M8P

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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:

Apendix: None

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	335
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4388281.325888
FMO2-HF: Nuclear repulsion	4264387.949678
FMO2-HF: Total energy	-123893.37621
FMO2-MP2: Total energy	-124241.902941

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )

Summations of interaction energy for fragment #1(B:1:SER )

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.
-8.759	-4.474	2.252	-3.194	-3.34	-0.022

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.006

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].
3	B	3	PHE	0	0.015	0.004	3.780	-2.560	-0.759	-0.015	-0.943	-0.842	0.004
4	B	4	ARG	1	0.922	0.956	6.580	1.590	1.590	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.856	0.925	9.744	0.425	0.425	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.023	0.002	8.666	0.061	0.061	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.015	0.012	13.205	0.070	0.070	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.006	-0.006	15.674	-0.112	-0.112	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.028	0.019	16.622	0.039	0.039	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.030	-0.016	19.064	0.023	0.023	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.027	0.029	22.410	0.041	0.041	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.853	0.909	23.848	0.411	0.411	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.036	0.024	25.675	0.029	0.029	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.802	-0.867	24.182	-0.360	-0.360	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.068	-0.024	28.484	0.022	0.022	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.014	-0.007	30.920	0.018	0.018	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.049	0.016	30.699	0.008	0.008	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.002	0.003	33.670	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.004	-0.008	37.244	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.002	-0.003	39.541	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.008	0.006	42.259	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.029	-0.008	45.182	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.017	0.016	48.110	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.008	-0.015	48.758	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.016	0.009	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.014	-0.025	40.685	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.038	-0.019	38.471	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.042	-0.030	34.839	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.016	0.000	36.866	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.008	-0.006	31.702	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.023	-0.021	35.414	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.007	0.004	32.704	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.806	-0.908	36.810	-0.166	-0.166	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.819	-0.887	39.559	-0.129	-0.129	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.014	-0.003	40.893	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.012	-0.008	39.039	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.008	0.006	37.093	0.011	0.011	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.041	0.016	37.885	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.043	0.029	37.513	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.841	0.899	40.171	0.111	0.111	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.067	-0.040	39.416	0.009	0.009	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.041	0.015	42.926	0.004	0.004	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.060	-0.030	44.686	0.004	0.004	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.070	-0.025	47.299	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.015	-0.039	48.666	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.009	-0.018	50.098	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.891	-0.950	51.329	-0.062	-0.062	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.825	-0.874	51.176	-0.076	-0.076	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.033	-0.023	44.689	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.022	0.027	48.539	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.074	-0.052	50.914	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.017	0.045	48.313	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.038	0.018	51.599	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.011	-0.026	45.771	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.917	-0.953	50.862	-0.078	-0.078	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.820	-0.878	53.020	-0.066	-0.066	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.004	-0.016	50.975	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.048	-0.035	49.141	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.014	-0.001	52.516	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.764	0.855	56.061	0.066	0.066	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.842	0.953	51.557	0.085	0.085	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.032	0.005	54.458	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.029	0.006	51.816	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.014	-0.004	51.388	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.035	-0.008	52.390	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.000	0.005	47.018	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.004	0.020	45.852	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.036	0.007	42.072	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	0.026	0.021	41.409	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.049	0.043	38.792	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.004	0.002	38.008	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.001	-0.021	38.611	0.006	0.006	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.026	-0.001	41.484	0.008	0.008	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.058	-0.046	43.183	0.001	0.001	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.001	0.013	41.505	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.901	0.945	45.609	0.095	0.095	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.008	0.012	46.630	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.022	-0.023	48.975	0.007	0.007	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.022	-0.011	49.595	0.004	0.004	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.025	-0.002	48.090	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.003	0.006	47.213	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.012	0.019	45.629	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.032	0.032	41.097	0.004	0.004	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.002	0.007	41.443	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.043	-0.017	40.570	0.006	0.006	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.014	0.017	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.042	-0.023	41.167	0.007	0.007	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.889	0.931	41.664	0.122	0.122	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.003	-0.010	43.165	0.008	0.008	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.832	0.915	43.950	0.115	0.115	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.013	-0.020	43.003	0.006	0.006	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.844	-0.910	46.153	-0.115	-0.115	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.014	-0.034	44.074	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	-0.019	-0.015	40.914	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.033	-0.019	34.676	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.001	0.006	37.177	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.908	0.958	32.077	0.218	0.218	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.016	0.016	32.197	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.028	0.000	28.881	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.850	0.866	29.155	0.262	0.262	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.031	-0.023	29.181	-0.023	-0.023	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.873	0.883	27.115	0.317	0.317	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.008	-0.004	30.710	-0.015	-0.015	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.009	0.000	27.681	0.005	0.005	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.805	0.895	30.890	0.162	0.162	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.029	-0.004	25.811	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.052	0.013	27.422	0.025	0.025	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.008	0.005	26.858	-0.020	-0.020	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.002	-0.010	24.011	0.005	0.005	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.005	0.008	22.233	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.041	-0.036	17.965	0.027	0.027	0.000	0.000	0.000	0.000
112	B	112	PHE	0	0.002	0.005	21.017	0.007	0.007	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.011	0.014	19.203	-0.037	-0.037	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.011	0.011	21.412	0.037	0.037	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.013	0.012	23.725	-0.026	-0.026	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.046	0.036	25.891	0.029	0.029	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.059	-0.019	28.208	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.060	0.025	30.128	0.013	0.013	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.018	-0.007	34.369	0.001	0.001	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.026	0.014	35.543	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.024	0.000	31.814	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.021	-0.035	27.807	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.060	-0.015	27.900	0.006	0.006	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.024	0.003	23.877	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.020	-0.009	19.692	0.016	0.016	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.004	0.011	19.413	-0.030	-0.030	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.014	-0.004	16.311	0.032	0.032	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.049	-0.012	19.103	0.030	0.030	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.036	0.013	21.055	-0.022	-0.022	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.000	0.029	22.699	0.028	0.028	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.700	0.808	22.958	0.211	0.211	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.057	0.019	26.674	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.054	-0.001	29.742	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.030	-0.027	31.006	0.006	0.006	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.034	-0.017	30.952	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.026	0.014	26.456	-0.013	-0.013	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.944	0.965	25.270	0.183	0.183	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.030	0.023	25.125	-0.024	-0.024	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.037	-0.029	25.943	0.019	0.019	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.060	-0.036	27.835	-0.018	-0.018	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.072	0.048	30.984	0.014	0.014	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.047	0.009	33.982	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.047	0.023	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.004	-0.001	32.187	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.061	-0.021	33.496	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.057	0.007	35.185	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.059	-0.022	29.626	-0.010	-0.010	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.007	-0.005	28.433	0.008	0.008	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.026	-0.024	25.890	-0.021	-0.021	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.038	-0.031	21.941	0.022	0.022	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.013	-0.005	20.997	-0.063	-0.063	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.043	-0.009	20.393	0.039	0.039	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.901	-0.944	20.358	-0.447	-0.447	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.009	-0.002	20.930	0.031	0.031	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.853	-0.929	21.809	-0.346	-0.346	0.000	0.000	0.000	0.000
156	B	156	CYM	-1	-0.823	-0.778	24.554	-0.265	-0.265	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.011	0.002	25.098	-0.029	-0.029	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.013	-0.014	25.569	0.035	0.035	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.037	0.009	26.480	-0.021	-0.021	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.028	0.013	26.458	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.010	0.016	28.319	0.015	0.015	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.020	0.030	30.203	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.016	0.014	31.288	0.006	0.006	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.001	0.007	33.156	0.015	0.015	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.003	0.003	35.807	0.010	0.010	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.862	-0.918	33.754	-0.152	-0.152	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.018	-0.002	35.345	0.010	0.010	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.023	-0.001	36.834	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.049	-0.031	35.084	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.028	0.024	33.418	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.059	-0.012	30.077	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.038	-0.034	29.966	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.041	0.014	31.930	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.027	-0.005	33.577	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.024	-0.002	34.421	0.007	0.007	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.734	-0.843	32.856	-0.181	-0.181	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.001	-0.010	31.632	0.009	0.009	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.898	-0.912	35.163	-0.152	-0.152	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.015	0.002	37.477	0.011	0.011	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.059	-0.053	37.540	0.017	0.017	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.052	0.004	36.603	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.053	-0.003	30.660	0.002	0.002	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.039	0.011	34.709	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.069	-0.028	36.367	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.017	-0.016	35.033	0.005	0.005	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.002	0.002	40.511	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.694	-0.771	41.663	-0.111	-0.111	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.919	0.973	43.056	0.083	0.083	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.005	0.009	44.824	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.002	-0.014	45.324	0.007	0.007	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.028	-0.007	44.706	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.017	0.006	41.291	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.013	-0.002	39.245	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.023	0.023	34.825	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.008	0.009	36.732	0.007	0.007	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.009	-0.017	33.758	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.801	-0.885	28.368	-0.161	-0.161	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.043	-0.051	29.234	0.010	0.010	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.019	-0.003	22.983	-0.015	-0.015	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.004	-0.001	22.385	0.011	0.011	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.012	-0.031	21.967	-0.017	-0.017	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.020	0.005	20.478	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.006	-0.004	18.250	-0.026	-0.026	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.004	0.025	17.004	-0.039	-0.039	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.003	-0.004	16.535	0.004	0.004	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.009	0.012	14.890	0.003	0.003	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.008	0.001	12.120	-0.027	-0.027	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.010	0.006	11.756	0.008	0.008	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.008	-0.028	11.934	0.067	0.067	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.013	0.015	8.648	0.020	0.020	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.004	0.001	7.217	-0.083	-0.083	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.007	-0.001	7.940	0.294	0.294	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.049	-0.007	5.561	0.294	0.294	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.049	-0.043	2.586	-3.213	-1.451	0.857	-1.080	-1.538	-0.015
215	B	215	GLY	0	-0.020	-0.007	4.598	1.059	1.040	-0.001	-0.003	0.023	0.000
216	B	216	ASP	-1	-0.850	-0.922	7.468	0.580	0.580	0.000	0.000	0.000	0.000
217	B	217	ARG	1	1.004	0.977	9.729	-0.705	-0.705	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.059	-0.034	12.860	-0.083	-0.083	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.034	0.013	12.511	-0.035	-0.035	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.012	0.025	14.466	-0.039	-0.039	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.027	-0.017	18.096	0.014	0.014	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.950	0.973	21.799	-0.164	-0.164	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.029	-0.006	24.420	-0.008	-0.008	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.021	0.004	24.377	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.034	-0.028	25.979	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.037	0.004	28.298	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.091	0.055	27.468	0.003	0.003	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.029	-0.012	30.093	0.004	0.004	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.796	-0.887	31.496	0.008	0.008	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.017	-0.007	24.363	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.024	-0.017	29.309	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.026	0.002	31.117	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.027	-0.018	29.498	0.001	0.001	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.029	0.017	28.099	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.026	0.005	29.474	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.902	0.966	32.403	0.008	0.008	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.019	-0.010	28.738	0.005	0.005	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.045	-0.014	29.502	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	239	TYR	0	-0.009	-0.015	22.763	-0.015	-0.015	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.861	-0.889	26.957	-0.117	-0.117	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.016	0.003	27.918	0.005	0.005	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.012	-0.002	23.779	-0.014	-0.014	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.020	-0.010	27.555	0.014	0.014	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.013	-0.032	27.381	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.878	-0.939	27.280	-0.189	-0.189	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.032	0.013	23.801	-0.008	-0.008	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.030	-0.011	22.645	-0.015	-0.015	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.842	-0.917	22.474	-0.138	-0.138	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.033	-0.009	19.982	-0.024	-0.024	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.031	-0.019	17.487	-0.046	-0.046	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.002	0.017	17.893	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.014	-0.007	16.119	0.020	0.020	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.008	0.008	11.875	-0.009	-0.009	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.026	-0.026	14.464	0.050	0.050	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.018	-0.009	16.569	0.047	0.047	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.051	-0.028	9.427	-0.022	-0.022	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.034	-0.020	10.937	0.096	0.096	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.018	0.002	13.201	0.090	0.090	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.045	-0.009	15.265	0.026	0.026	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.054	0.048	17.615	-0.052	-0.052	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.057	0.026	19.900	0.012	0.012	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.005	-0.005	21.188	0.004	0.004	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.858	-0.925	20.198	0.091	0.091	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.059	0.040	14.377	0.027	0.027	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.065	-0.043	19.668	-0.004	-0.004	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.015	0.008	22.681	0.000	0.000	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.003	-0.013	19.031	0.010	0.010	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.020	-0.007	20.054	0.006	0.006	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.844	0.922	21.539	-0.012	-0.012	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.856	-0.924	23.623	0.067	0.067	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.011	-0.003	18.254	0.007	0.007	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.055	0.001	22.857	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.089	-0.046	25.655	-0.006	-0.006	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.106	-0.060	25.520	0.007	0.007	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.012	0.015	24.123	0.007	0.007	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.050	-0.024	17.835	0.031	0.031	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.006	-0.002	21.433	0.024	0.024	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.038	0.024	22.063	-0.016	-0.016	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.820	0.914	16.967	-0.302	-0.302	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.037	0.016	14.665	-0.019	-0.019	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.007	-0.002	12.051	0.079	0.079	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.013	0.000	6.561	-0.101	-0.101	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.035	-0.009	9.966	-0.128	-0.128	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.041	-0.015	12.495	-0.052	-0.052	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.051	0.003	15.304	0.049	0.049	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.034	-0.008	18.277	0.004	0.004	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.016	0.006	17.453	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.792	-0.882	15.053	-0.398	-0.398	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.724	-0.806	17.271	-0.243	-0.243	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.767	-0.865	17.975	-0.319	-0.319	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.050	-0.021	11.816	-0.082	-0.082	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.032	0.013	15.711	0.049	0.049	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.047	-0.001	15.111	-0.088	-0.088	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.034	0.014	14.544	-0.067	-0.067	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.729	-0.793	13.535	-0.757	-0.757	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.020	-0.013	9.675	-0.217	-0.217	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.013	0.007	9.656	-0.224	-0.224	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.893	0.977	10.699	0.849	0.849	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.003	-0.021	6.775	-0.516	-0.516	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.078	-0.042	5.616	-0.866	-0.866	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.064	-0.059	6.651	0.298	0.298	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.005	0.011	8.851	0.113	0.113	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.046	-0.008	9.497	0.166	0.166	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.021	-0.010	12.991	-0.091	-0.091	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.975	-0.980	15.034	-0.527	-0.527	0.000	0.000	0.000	0.000
306	B	401	HOH	0	-0.037	-0.045	23.927	0.008	0.008	0.000	0.000	0.000	0.000
307	B	402	HOH	0	-0.020	-0.030	29.134	0.003	0.003	0.000	0.000	0.000	0.000
308	B	404	HOH	0	-0.002	-0.014	19.874	0.014	0.014	0.000	0.000	0.000	0.000
309	B	406	HOH	0	-0.037	-0.022	54.167	0.000	0.000	0.000	0.000	0.000	0.000
310	B	408	HOH	0	-0.026	-0.029	17.198	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	411	HOH	0	-0.006	-0.025	32.024	0.000	0.000	0.000	0.000	0.000	0.000
312	B	412	HOH	0	-0.012	-0.042	16.457	-0.023	-0.023	0.000	0.000	0.000	0.000
313	B	413	HOH	0	-0.029	-0.020	34.570	-0.006	-0.006	0.000	0.000	0.000	0.000
314	B	414	HOH	0	-0.023	-0.029	15.917	-0.035	-0.035	0.000	0.000	0.000	0.000
315	B	415	HOH	0	-0.032	-0.024	36.042	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	418	HOH	0	0.008	0.006	13.803	-0.065	-0.065	0.000	0.000	0.000	0.000
317	B	419	HOH	0	0.028	0.020	41.182	-0.003	-0.003	0.000	0.000	0.000	0.000
318	B	422	HOH	0	-0.058	-0.048	29.807	0.001	0.001	0.000	0.000	0.000	0.000
319	B	425	HOH	0	-0.056	-0.049	27.253	0.010	0.010	0.000	0.000	0.000	0.000
320	B	427	HOH	0	0.012	-0.002	11.756	-0.061	-0.061	0.000	0.000	0.000	0.000
321	B	429	HOH	0	-0.025	-0.023	22.098	0.019	0.019	0.000	0.000	0.000	0.000
322	B	431	HOH	0	0.028	0.014	34.776	-0.002	-0.002	0.000	0.000	0.000	0.000
323	B	432	HOH	0	-0.035	-0.027	11.300	-0.009	-0.009	0.000	0.000	0.000	0.000
324	B	433	HOH	0	-0.027	-0.025	2.524	-2.374	-1.633	1.411	-1.168	-0.983	-0.011
325	B	434	HOH	0	-0.023	-0.032	33.006	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	441	HOH	0	-0.012	-0.015	27.665	0.000	0.000	0.000	0.000	0.000	0.000
327	B	443	HOH	0	-0.025	-0.022	21.210	0.013	0.013	0.000	0.000	0.000	0.000
328	B	445	HOH	0	0.033	0.021	32.872	-0.006	-0.006	0.000	0.000	0.000	0.000
329	B	446	HOH	0	-0.040	-0.041	40.942	0.000	0.000	0.000	0.000	0.000	0.000
330	B	447	HOH	0	-0.018	-0.043	43.133	0.002	0.002	0.000	0.000	0.000	0.000
331	B	449	HOH	0	-0.017	-0.032	45.718	0.002	0.002	0.000	0.000	0.000	0.000
332	B	458	HOH	0	0.041	0.019	12.774	-0.074	-0.074	0.000	0.000	0.000	0.000
333	B	460	HOH	0	-0.032	-0.029	31.725	0.005	0.005	0.000	0.000	0.000	0.000
334	B	461	HOH	0	-0.005	-0.008	45.706	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	470	HOH	0	0.000	-0.009	50.897	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )