FMO DATABASE

FMODB ID: 1454Z

Calculation Name: 7VJX-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VJX

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	332
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4234971.050564
FMO2-HF: Nuclear repulsion	4112610.836412
FMO2-HF: Total energy	-122360.214152
FMO2-MP2: Total energy	-122703.534112

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.
-11.663	-7.065	1.362	-2.541	-3.419	-0.016

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 : -0.006 / q_NPA : -0.009

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	0.027	0.010	3.794	-2.754	-1.151	-0.021	-0.811	-0.771	0.002
4	A	4	ARG	1	0.934	0.965	6.664	0.366	0.366	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.839	0.905	9.923	-0.198	-0.198	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	-0.012	13.090	0.063	0.063	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.038	0.025	15.131	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.006	18.910	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.008	-0.016	20.847	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.016	23.381	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.023	26.633	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.889	0.929	27.829	0.213	0.213	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.033	0.023	29.005	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.796	-0.863	28.431	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.033	32.571	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.002	0.007	34.986	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.025	0.027	33.699	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.006	36.859	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.023	0.009	39.851	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.012	42.177	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.020	-0.007	44.524	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.055	-0.019	47.251	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.013	0.009	49.865	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.004	-0.009	48.841	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.012	0.008	44.675	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.003	0.008	42.571	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.008	39.785	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.051	-0.028	36.424	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.022	0.006	38.803	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.015	-0.005	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.014	-0.017	38.286	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.018	0.005	36.050	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.802	-0.886	40.205	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.783	-0.877	43.139	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.017	-0.010	43.785	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.008	42.145	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.039	-0.023	39.547	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.034	0.012	40.290	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.020	0.005	38.819	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.874	0.925	41.601	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.007	-0.001	39.845	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.009	44.345	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.061	-0.033	45.825	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.053	-0.016	47.434	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.037	-0.001	48.246	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.005	-0.016	47.718	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.897	-0.931	48.715	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.827	-0.903	50.990	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.010	-0.006	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	0.020	47.399	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.047	-0.034	49.310	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.059	47.721	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.026	0.016	51.055	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.043	-0.013	45.860	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.893	-0.950	51.755	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.821	-0.863	54.660	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.019	-0.018	51.853	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.024	51.092	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.016	0.003	54.233	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.790	0.874	57.605	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.872	0.958	52.710	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	-0.002	56.696	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.027	-0.003	54.720	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.015	0.014	54.295	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.011	54.534	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.010	0.002	49.015	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.010	48.502	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.011	44.939	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.030	44.879	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.048	0.031	42.113	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.025	0.015	41.985	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.011	-0.014	42.637	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.016	0.003	45.700	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.018	-0.011	46.787	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.021	-0.003	45.257	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.967	0.990	49.325	0.032	0.032	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.008	0.004	49.767	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.050	-0.034	52.231	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.007	-0.002	52.770	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.024	-0.009	50.678	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.025	-0.001	49.776	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.003	0.006	47.547	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.005	0.030	43.203	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.018	-0.013	43.366	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.018	0.015	41.640	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.035	-0.017	40.437	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.018	-0.014	43.034	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.946	44.217	0.044	0.044	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	-0.012	45.851	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.819	0.917	46.954	0.048	0.048	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.014	46.581	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.874	-0.950	49.669	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.016	48.510	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.003	45.479	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.007	38.976	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.007	0.005	42.016	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.890	0.950	35.874	0.080	0.080	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.021	36.728	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	-0.002	33.150	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.971	0.978	32.855	0.168	0.168	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.042	33.061	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.905	0.952	29.524	0.181	0.181	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.004	-0.004	33.552	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.005	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.828	0.894	32.531	0.058	0.058	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.010	26.803	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.037	0.003	28.241	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.001	-0.006	26.950	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.036	0.021	22.824	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.008	0.008	21.737	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.011	-0.006	18.173	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.031	-0.011	21.456	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.041	0.019	21.153	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.004	23.237	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.006	25.427	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.058	0.041	27.755	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.063	-0.016	29.552	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.019	33.034	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.017	0.006	35.881	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.016	37.981	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.016	36.002	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.025	-0.033	30.731	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.016	30.236	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.008	26.204	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.012	22.351	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	0.004	20.591	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.044	0.025	17.189	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.052	-0.013	19.190	0.040	0.040	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.057	0.022	19.849	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.045	0.014	21.853	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.774	0.864	19.946	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.074	0.024	24.391	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.059	0.002	27.573	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.042	0.014	29.467	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.035	-0.019	28.806	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.028	0.014	25.888	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.899	0.931	23.412	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.059	0.026	23.312	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.051	-0.015	25.151	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.038	-0.031	27.068	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.053	30.633	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.035	0.009	33.452	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.057	0.025	37.049	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.041	-0.024	32.708	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	0.008	0.016	34.340	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.044	0.016	36.158	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.050	-0.016	31.092	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.011	31.177	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.018	27.800	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.037	25.241	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.038	0.010	22.735	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.007	23.847	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.835	-0.925	23.576	-0.264	-0.264	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.034	-0.017	24.642	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.925	-0.969	26.362	-0.197	-0.197	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.059	-0.018	28.914	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.016	0.000	28.441	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.020	28.130	0.015	0.015	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.024	0.005	29.015	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.036	0.013	28.265	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.001	0.018	29.688	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.042	0.030	31.685	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.020	31.503	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.772	0.880	33.846	0.020	0.020	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.021	0.005	35.882	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.895	-0.938	33.382	0.054	0.054	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.043	-0.026	33.494	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.038	0.001	34.690	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.026	32.076	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.035	0.029	30.667	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.065	-0.018	28.065	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.044	0.030	28.663	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.033	0.005	30.899	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.009	-0.006	33.428	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.041	-0.016	34.649	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.745	-0.844	34.481	-0.061	-0.061	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.002	-0.014	33.782	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.926	-0.927	37.213	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	0.000	39.222	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.022	-0.031	39.005	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.059	0.014	36.812	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.076	-0.019	32.081	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.068	0.028	34.633	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.049	-0.026	35.708	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.042	-0.013	33.474	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.012	39.032	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.743	-0.808	41.414	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.882	0.935	42.737	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.017	0.006	41.377	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.018	-0.017	43.944	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.018	-0.016	42.280	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.010	0.006	39.309	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	-0.002	37.477	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.005	0.000	32.560	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.009	33.446	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.010	29.340	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.839	-0.897	25.295	0.061	0.061	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.039	25.344	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.014	-0.005	18.911	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.012	20.014	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.039	19.381	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.012	19.249	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	-0.007	16.901	-0.063	-0.063	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.021	0.030	14.631	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.007	14.321	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.033	0.016	15.004	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.000	7.588	-0.100	-0.100	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.008	-0.012	10.144	-0.095	-0.095	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.029	-0.047	11.205	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.019	8.664	-0.099	-0.099	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	-0.007	6.592	-0.434	-0.434	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.048	-0.024	7.280	-0.179	-0.179	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.054	-0.013	9.102	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.047	-0.022	2.560	-5.093	-3.199	0.939	-1.303	-1.530	-0.014
215	A	215	GLY	0	0.028	0.019	4.741	-1.039	-0.882	-0.001	-0.009	-0.147	0.000
216	A	216	ASP	-1	-0.882	-0.938	5.308	1.739	1.739	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.995	0.964	7.280	0.215	0.215	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.085	-0.040	8.474	-0.120	-0.120	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.025	0.011	9.542	0.013	0.013	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.028	0.004	13.256	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.020	-0.014	16.213	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.945	0.971	19.935	-0.077	-0.077	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.065	-0.026	23.028	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.045	-0.001	23.711	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.051	-0.022	24.944	0.019	0.019	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.001	-0.024	27.580	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.025	27.275	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.015	29.282	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.837	-0.894	30.063	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.011	-0.003	21.878	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.063	0.031	26.938	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.004	0.007	28.738	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.032	-0.013	25.543	0.011	0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.044	0.024	24.862	0.015	0.015	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.003	25.880	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.805	0.908	28.137	-0.056	-0.056	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.001	-0.004	23.459	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.045	-0.017	24.385	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.003	18.276	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.881	24.168	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.028	0.004	25.254	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.031	-0.017	22.985	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.017	-0.043	26.629	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.024	27.630	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.826	-0.896	28.339	-0.110	-0.110	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.011	0.001	23.718	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.016	23.368	-0.022	-0.022	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.912	24.060	-0.167	-0.167	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.046	-0.019	21.199	-0.025	-0.025	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.051	-0.025	17.982	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.060	0.041	20.095	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.008	-0.001	19.476	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.001	0.012	14.110	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.082	-0.042	16.848	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.001	19.300	0.016	0.016	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.034	-0.022	13.478	-0.084	-0.084	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.053	-0.037	13.795	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.035	0.016	16.596	0.031	0.031	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.065	-0.020	16.321	0.041	0.041	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.092	0.058	19.265	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.070	0.025	20.819	0.012	0.012	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.008	21.807	0.018	0.018	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.812	-0.900	21.189	-0.086	-0.086	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.000	0.012	14.408	0.049	0.049	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.027	18.855	0.036	0.036	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.012	21.369	0.032	0.032	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.036	0.006	16.830	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.000	0.007	16.561	0.047	0.047	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.949	0.969	18.356	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.866	-0.914	19.586	0.162	0.162	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.018	0.003	13.772	0.038	0.038	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.042	-0.003	17.833	0.041	0.041	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.100	-0.048	20.347	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.036	-0.005	19.445	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.013	0.017	17.825	0.029	0.029	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.019	10.448	-0.060	-0.060	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.072	-0.044	14.272	0.051	0.051	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.010	0.007	14.524	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.911	0.979	10.236	-0.687	-0.687	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.010	6.237	0.104	0.104	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.022	-0.008	6.410	0.044	0.044	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.029	0.013	2.641	-0.665	-0.058	0.351	-0.354	-0.604	-0.002
283	A	283	GLY	0	-0.025	-0.004	3.389	0.524	0.817	0.093	-0.047	-0.339	-0.002
284	A	284	SER	0	-0.022	-0.002	4.210	-0.925	-0.881	0.001	-0.017	-0.028	0.000
285	A	285	ALA	0	0.015	-0.008	7.612	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.030	-0.016	10.680	-0.175	-0.175	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.013	0.010	11.192	0.043	0.043	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.794	-0.885	10.875	0.139	0.139	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.758	-0.831	13.158	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.792	-0.878	15.230	0.009	0.009	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.007	-0.007	11.089	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.024	-0.018	15.147	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.075	0.010	16.251	-0.066	-0.066	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.031	-0.005	17.197	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.816	-0.886	15.071	-0.451	-0.451	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.017	-0.004	11.745	-0.112	-0.112	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.044	-0.022	13.268	-0.122	-0.122	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.789	0.886	14.750	0.666	0.666	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.101	-0.051	10.598	0.193	0.193	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.894	-0.917	9.486	-1.928	-1.928	0.000	0.000	0.000	0.000
301	A	401	HOH	0	-0.045	-0.045	38.151	0.002	0.002	0.000	0.000	0.000	0.000
302	A	403	HOH	0	-0.054	-0.046	34.110	0.001	0.001	0.000	0.000	0.000	0.000
303	A	405	HOH	0	-0.011	-0.018	56.587	0.000	0.000	0.000	0.000	0.000	0.000
304	A	408	HOH	0	-0.057	-0.046	28.251	0.002	0.002	0.000	0.000	0.000	0.000
305	A	409	HOH	0	0.039	0.024	25.479	0.006	0.006	0.000	0.000	0.000	0.000
306	A	410	HOH	0	-0.010	-0.022	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	411	HOH	0	-0.025	-0.030	32.478	0.000	0.000	0.000	0.000	0.000	0.000
308	A	415	HOH	0	-0.050	-0.049	21.489	0.007	0.007	0.000	0.000	0.000	0.000
309	A	416	HOH	0	-0.015	-0.042	14.101	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	417	HOH	0	0.030	0.021	19.766	0.007	0.007	0.000	0.000	0.000	0.000
311	A	418	HOH	0	-0.042	-0.024	38.780	0.001	0.001	0.000	0.000	0.000	0.000
312	A	419	HOH	0	0.001	0.000	51.669	0.000	0.000	0.000	0.000	0.000	0.000
313	A	420	HOH	0	0.011	0.015	26.630	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	421	HOH	0	0.012	-0.005	33.830	0.002	0.002	0.000	0.000	0.000	0.000
315	A	424	HOH	0	-0.036	-0.030	21.152	0.005	0.005	0.000	0.000	0.000	0.000
316	A	426	HOH	0	-0.052	-0.039	19.569	0.001	0.001	0.000	0.000	0.000	0.000
317	A	427	HOH	0	-0.017	-0.019	14.783	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	428	HOH	0	-0.028	-0.034	42.607	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	429	HOH	0	-0.062	-0.041	54.549	0.000	0.000	0.000	0.000	0.000	0.000
320	A	430	HOH	0	-0.004	0.004	41.683	0.002	0.002	0.000	0.000	0.000	0.000
321	A	433	HOH	0	-0.017	-0.025	54.153	0.000	0.000	0.000	0.000	0.000	0.000
322	A	434	HOH	0	-0.031	-0.026	22.913	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	435	HOH	0	0.030	0.020	52.551	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	436	HOH	0	-0.018	-0.020	33.080	0.002	0.002	0.000	0.000	0.000	0.000
325	A	437	HOH	0	-0.021	-0.026	45.798	0.000	0.000	0.000	0.000	0.000	0.000
326	A	438	HOH	0	0.004	-0.020	44.337	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	440	HOH	0	0.020	0.015	16.856	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	441	HOH	0	0.030	0.014	21.166	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	442	HOH	0	0.006	0.002	39.412	0.000	0.000	0.000	0.000	0.000	0.000
330	A	444	HOH	0	0.031	0.019	37.314	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	446	HOH	0	-0.042	-0.029	23.676	0.003	0.003	0.000	0.000	0.000	0.000
332	A	449	HOH	0	0.002	-0.004	46.542	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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