FMO DATABASE

FMODB ID: 2242R

Calculation Name: 7VK5-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK5

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	326
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4211700.356263
FMO2-HF: Nuclear repulsion	4089796.365222
FMO2-HF: Total energy	-121903.991041
FMO2-MP2: Total energy	-122246.240666

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(A:1:SER)

Summations of interaction energy for fragment #1(A: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.
0.831	4.485	0.277	-1.728	-2.203	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.019

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	A	3	PHE	0	-0.005	0.019	3.796	-1.353	1.144	-0.033	-1.373	-1.090	0.002
4	A	4	ARG	1	0.953	0.971	7.284	0.909	0.909	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.818	0.888	9.781	0.132	0.132	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.038	-0.007	12.504	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.022	15.134	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.003	18.687	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.016	20.211	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.020	22.737	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.025	0.022	26.039	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.825	0.892	27.873	0.074	0.074	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.014	28.784	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.804	-0.867	27.851	-0.116	-0.116	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.101	-0.041	31.981	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.008	0.000	34.371	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.032	0.017	33.374	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.006	36.499	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.040	0.018	39.705	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.011	42.072	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.018	44.528	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.045	-0.011	47.222	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.027	0.017	49.888	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.010	49.697	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	0.003	44.982	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.024	42.337	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.015	40.005	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.055	-0.027	36.366	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.005	38.919	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.001	34.698	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.030	38.228	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.018	0.009	35.960	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.818	-0.896	40.105	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.775	-0.869	42.929	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.019	-0.013	43.690	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.005	41.992	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	-0.013	39.832	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.006	40.445	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.015	0.009	39.151	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.907	41.917	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.000	-0.005	40.261	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.008	0.003	44.655	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.066	-0.031	46.104	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.061	-0.014	47.752	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.011	-0.020	48.876	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.004	-0.033	48.027	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.883	-0.909	49.096	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.840	-0.913	50.971	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	-0.004	44.276	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.008	0.019	47.838	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.066	-0.038	49.737	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.055	0.053	48.542	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.017	0.014	51.766	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.019	46.286	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.833	-0.907	52.114	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.828	-0.861	54.842	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.002	-0.008	52.304	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.027	51.362	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.034	0.002	54.625	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.793	0.873	57.931	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.848	0.951	52.955	0.012	0.012	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	-0.011	56.949	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	0.006	54.643	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.020	0.017	54.206	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.011	54.686	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.010	49.421	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.011	48.649	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.005	44.596	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.012	-0.008	44.902	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.054	0.027	41.733	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.005	41.386	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.015	-0.016	42.094	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	-0.005	45.100	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.039	-0.021	46.396	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.011	44.303	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.888	0.933	48.865	0.024	0.024	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.002	-0.007	49.612	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.048	-0.038	52.083	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.004	-0.005	52.810	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.036	-0.015	50.816	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.030	0.001	49.732	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.011	47.771	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.015	0.022	43.289	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.021	-0.015	43.478	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.002	0.005	41.826	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.030	-0.015	40.070	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.029	-0.016	43.315	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.904	0.954	44.262	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.010	-0.005	46.058	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.829	0.919	47.014	0.014	0.014	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.007	46.318	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.809	-0.895	49.529	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.010	46.617	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.004	45.013	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.019	-0.014	38.192	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.000	-0.001	41.348	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.875	0.938	36.216	0.064	0.064	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.018	36.331	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.017	0.004	32.661	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.979	0.976	33.430	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.070	-0.048	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.852	0.904	29.472	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.002	33.779	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.007	30.006	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.811	0.889	32.833	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.016	0.005	27.023	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.047	0.031	28.442	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	-0.001	27.231	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.017	23.140	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.006	0.014	21.935	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.015	0.012	18.447	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	0.003	21.770	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.040	0.020	21.363	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.006	0.001	23.388	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.005	25.504	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.029	27.577	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.052	-0.014	29.351	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.008	0.008	32.756	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.022	-0.027	35.418	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.017	37.861	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.024	0.007	34.250	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.029	-0.037	30.422	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.011	29.610	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.033	0.004	25.791	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.010	22.080	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	0.005	20.661	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.054	0.029	17.396	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.069	-0.026	19.815	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.057	0.019	20.255	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.020	22.214	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.755	0.861	20.675	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.057	0.018	24.874	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	-0.004	28.025	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.019	29.903	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.009	29.474	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.031	0.011	26.304	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.929	0.967	20.908	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.007	24.040	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.034	-0.011	24.964	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.045	-0.038	26.712	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.042	30.405	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.023	0.000	33.115	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.059	0.025	36.685	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.009	0.014	32.408	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.023	-0.003	34.474	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.049	0.011	36.408	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.016	31.273	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.012	-0.015	31.052	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.024	-0.018	27.942	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.036	-0.034	25.028	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.044	0.016	23.119	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.029	-0.006	23.757	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.791	-0.889	23.536	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.034	-0.025	23.917	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.795	-0.880	26.256	-0.065	-0.065	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.074	-0.002	28.740	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.024	0.019	28.585	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.018	28.341	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.028	0.006	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.009	28.477	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.005	0.018	29.888	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.029	31.873	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.018	32.435	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.802	0.892	34.196	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.020	0.009	36.317	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.881	-0.931	33.575	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.038	-0.020	34.251	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.047	0.012	34.904	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.058	-0.034	31.665	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.020	30.957	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.054	-0.015	28.500	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.019	-0.004	28.988	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.017	31.581	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	0.003	34.057	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.046	-0.022	35.133	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.747	-0.848	34.684	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.012	-0.017	34.056	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.968	-0.972	37.562	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.025	-0.003	39.391	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.008	-0.032	38.863	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.039	0.000	37.258	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.021	32.259	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.073	0.033	35.023	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.059	-0.023	36.041	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.039	-0.013	34.060	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.015	0.002	39.654	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.728	-0.802	42.066	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.858	0.924	43.263	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.020	0.013	41.785	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.014	-0.022	44.241	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.006	-0.006	42.854	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.007	0.003	39.828	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.007	-0.004	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.024	0.014	33.165	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.007	34.174	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.014	30.192	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.871	-0.922	25.920	0.067	0.067	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.043	26.237	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.004	19.781	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.015	-0.010	20.480	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.038	19.863	0.028	0.028	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.010	19.511	0.031	0.031	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.024	0.009	17.233	0.032	0.032	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.017	0.026	15.126	0.047	0.047	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.016	-0.009	14.591	0.072	0.072	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.032	0.016	15.158	0.047	0.047	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.004	8.518	0.120	0.120	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.002	-0.006	10.210	0.173	0.173	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.031	-0.051	11.292	0.083	0.083	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.049	0.029	9.028	0.019	0.019	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.003	6.782	0.327	0.327	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.044	-0.019	7.612	0.098	0.098	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.009	9.195	-0.091	-0.091	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.026	4.209	1.085	1.273	0.000	-0.023	-0.164	0.000
215	A	215	GLY	0	0.010	-0.003	6.030	-0.485	-0.485	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.896	-0.944	5.493	2.819	2.819	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.971	0.960	7.855	-0.705	-0.705	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.079	-0.038	9.114	-0.298	-0.298	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.022	0.008	9.874	-0.098	-0.098	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	0.003	13.748	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.040	-0.025	16.676	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.951	20.430	-0.201	-0.201	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.057	-0.024	23.332	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.032	0.006	23.901	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.066	-0.023	25.247	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	-0.022	27.853	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.075	0.022	27.338	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.015	-0.013	29.405	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.833	-0.890	30.303	0.130	0.130	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.027	-0.016	22.386	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.059	0.018	27.400	0.011	0.011	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.015	0.009	29.101	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.006	26.436	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.039	0.030	25.673	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.028	0.002	26.680	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.803	0.908	29.035	-0.123	-0.123	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.007	-0.001	24.395	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.031	-0.005	25.343	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.014	19.133	0.015	0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.864	-0.886	24.703	0.095	0.095	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	0.006	25.743	0.016	0.016	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.017	23.116	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.021	-0.048	26.802	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.000	-0.022	27.739	0.012	0.012	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.810	-0.888	28.602	0.108	0.108	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	-0.005	23.934	0.015	0.015	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.009	23.700	0.020	0.020	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.916	24.331	0.142	0.142	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.023	21.644	0.005	0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.028	-0.016	18.196	0.016	0.016	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.039	20.339	0.023	0.023	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.001	0.000	20.326	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.022	0.020	14.841	0.013	0.013	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.087	-0.047	17.447	0.021	0.021	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.009	19.695	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.027	13.906	0.032	0.032	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.027	14.091	0.014	0.014	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.039	0.019	16.858	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.055	-0.014	15.892	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.098	0.055	19.503	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.090	0.042	20.890	0.019	0.019	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.006	-0.003	21.753	0.013	0.013	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.858	-0.929	21.276	0.268	0.268	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.016	0.013	14.444	0.027	0.027	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.088	-0.043	19.125	0.010	0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.015	-0.005	21.643	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.055	0.037	17.234	0.004	0.004	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.008	17.191	0.015	0.015	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.951	0.975	18.929	-0.210	-0.210	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.810	-0.875	20.052	0.291	0.291	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.012	-0.002	14.450	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.048	-0.012	18.567	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.101	-0.046	21.281	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.046	-0.015	20.390	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.018	18.997	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.002	-0.015	11.510	0.009	0.009	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.032	14.552	0.039	0.039	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.007	0.007	14.460	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.907	0.976	10.711	-0.817	-0.817	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.009	6.243	-0.152	-0.152	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.011	7.078	0.304	0.304	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.028	0.012	2.719	-0.903	-0.223	0.310	-0.273	-0.717	0.000
283	A	283	GLY	0	-0.007	0.008	3.695	-1.528	-1.298	0.001	-0.044	-0.188	0.000
284	A	284	SER	0	-0.006	0.008	4.387	-0.904	-0.845	-0.001	-0.015	-0.044	0.000
285	A	285	ALA	0	0.021	-0.008	8.141	0.282	0.282	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.031	-0.016	11.137	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.011	0.005	12.404	0.051	0.051	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.773	-0.860	11.875	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.758	-0.837	14.019	0.181	0.181	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.792	-0.886	15.761	-0.013	-0.013	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.004	-0.005	10.830	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.041	-0.029	15.280	0.035	0.035	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.059	0.001	16.557	0.028	0.028	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.040	-0.003	17.557	0.018	0.018	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.812	-0.899	15.512	0.108	0.108	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.019	0.000	12.026	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.006	-0.009	13.709	0.032	0.032	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.860	0.940	16.201	-0.153	-0.153	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.075	-0.032	9.380	-0.079	-0.079	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.938	-0.955	9.013	1.000	1.000	0.000	0.000	0.000	0.000
301	A	402	HOH	0	-0.049	-0.045	22.635	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	405	HOH	0	-0.033	-0.036	56.912	0.000	0.000	0.000	0.000	0.000	0.000
303	A	408	HOH	0	-0.008	-0.014	34.591	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	409	HOH	0	-0.052	-0.042	21.978	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	410	HOH	0	-0.058	-0.044	27.622	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	414	HOH	0	0.016	0.000	34.136	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	415	HOH	0	-0.018	-0.042	14.441	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	417	HOH	0	-0.001	0.003	53.533	0.000	0.000	0.000	0.000	0.000	0.000
309	A	418	HOH	0	-0.022	-0.027	23.325	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	419	HOH	0	-0.041	-0.044	46.054	0.001	0.001	0.000	0.000	0.000	0.000
311	A	420	HOH	0	-0.008	-0.020	31.211	0.003	0.003	0.000	0.000	0.000	0.000
312	A	422	HOH	0	0.009	0.003	20.238	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	423	HOH	0	-0.020	-0.026	33.022	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	425	HOH	0	-0.067	-0.056	20.955	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	426	HOH	0	-0.010	-0.023	32.293	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	429	HOH	0	0.009	0.011	27.412	0.003	0.003	0.000	0.000	0.000	0.000
317	A	431	HOH	0	0.038	0.022	42.019	0.000	0.000	0.000	0.000	0.000	0.000
318	A	433	HOH	0	-0.039	-0.042	31.932	0.000	0.000	0.000	0.000	0.000	0.000
319	A	434	HOH	0	0.028	0.019	52.631	0.000	0.000	0.000	0.000	0.000	0.000
320	A	437	HOH	0	0.001	0.005	41.598	0.001	0.001	0.000	0.000	0.000	0.000
321	A	438	HOH	0	-0.009	-0.024	45.019	0.001	0.001	0.000	0.000	0.000	0.000
322	A	440	HOH	0	0.021	0.015	17.130	0.014	0.014	0.000	0.000	0.000	0.000
323	A	442	HOH	0	0.031	0.018	37.719	0.000	0.000	0.000	0.000	0.000	0.000
324	A	443	HOH	0	-0.012	-0.017	15.025	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	444	HOH	0	-0.044	-0.045	51.859	0.000	0.000	0.000	0.000	0.000	0.000
326	A	448	HOH	0	0.000	0.000	33.989	-0.002	-0.002	0.000	0.000	0.000	0.000

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