FMO DATABASE

FMODB ID: 59MYZ

Calculation Name: 7BAJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7BAJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	328
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4383443.359217
FMO2-HF: Nuclear repulsion	4259705.29767
FMO2-HF: Total energy	-123738.061547
FMO2-MP2: Total energy	-124086.631495

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.
-4.68	-0.899	0.666	-2.129	-2.317	-0.009

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 : -0.005 / 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	A	3	PHE	0	-0.022	-0.020	3.828	-2.723	-0.688	-0.007	-1.092	-0.936	0.005
4	A	4	ARG	1	0.940	0.961	6.621	1.501	1.501	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.824	0.889	9.761	0.353	0.353	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.008	8.542	0.101	0.101	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.045	0.031	13.119	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.009	15.668	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.003	-0.007	16.273	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.017	18.735	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.027	22.186	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.782	0.873	23.583	0.287	0.287	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.027	0.014	25.273	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.852	-0.908	24.127	-0.293	-0.293	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.068	-0.027	28.240	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.031	-0.016	30.298	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.016	30.399	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	33.279	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.028	0.016	36.936	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.018	39.280	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.009	-0.009	42.126	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	-0.001	45.250	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.004	48.164	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.016	49.030	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.031	0.000	43.840	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.020	-0.014	41.111	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.016	-0.002	38.401	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.053	-0.034	34.705	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.013	0.005	36.720	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.002	31.267	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.018	35.116	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	-0.001	32.217	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.793	-0.891	36.267	-0.116	-0.116	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.815	-0.887	38.866	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.012	40.292	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.002	38.929	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.011	36.772	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	-0.002	37.743	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.039	0.022	37.419	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.846	0.896	40.048	0.079	0.079	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.054	39.359	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.014	42.736	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.060	-0.039	44.315	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.030	46.635	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.015	-0.011	47.364	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.046	-0.011	47.183	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.969	-0.974	48.184	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.782	-0.869	50.061	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.002	0.005	43.225	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.015	47.593	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.108	-0.069	49.816	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.042	47.583	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.000	0.001	50.886	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.048	-0.022	45.329	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.859	-0.936	50.464	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.813	-0.897	53.047	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.040	-0.024	50.937	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.019	49.059	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.025	52.311	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.753	0.865	55.674	0.052	0.052	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.856	0.959	50.781	0.068	0.068	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.028	0.002	54.067	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.022	0.006	51.325	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	0.002	50.994	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.014	52.231	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.001	46.751	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.006	46.753	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.010	41.452	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.011	41.305	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.061	0.026	38.030	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.014	0.003	37.438	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.009	38.000	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.042	0.000	40.617	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.011	0.006	42.544	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.005	0.000	40.592	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.890	0.944	45.185	0.077	0.077	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.021	46.396	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.064	-0.051	48.627	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.013	49.504	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.013	-0.001	47.793	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.036	-0.004	46.870	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.025	0.035	45.769	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.027	-0.004	41.120	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.013	41.473	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	0.014	40.469	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.001	37.884	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.019	41.250	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.950	41.267	0.085	0.085	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.013	43.025	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.809	0.907	43.769	0.083	0.083	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	0.001	42.523	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.865	-0.932	45.806	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.015	42.086	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.006	40.304	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.022	-0.014	34.211	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	-0.008	36.668	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.899	0.952	31.634	0.169	0.169	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.004	0.010	31.583	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.032	0.000	28.241	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.913	28.293	0.184	0.184	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.043	28.698	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.949	0.967	27.054	0.184	0.184	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.010	30.272	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.008	-0.005	27.720	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.810	0.892	30.578	0.102	0.102	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.020	25.634	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.015	-0.004	27.123	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.020	0.011	26.809	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.004	24.246	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.016	0.025	22.165	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.035	17.854	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	0.001	20.864	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.015	19.069	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.003	0.005	21.308	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.011	23.698	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.041	25.811	0.024	0.024	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.006	28.137	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.044	0.021	30.754	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	0.005	34.592	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.019	35.234	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.024	32.677	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.003	27.121	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.078	-0.043	28.074	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	0.003	23.986	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.007	19.395	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.016	0.016	19.366	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.004	-0.006	16.170	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.054	-0.016	18.949	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.047	0.014	21.079	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.000	0.028	22.602	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.696	0.808	23.287	0.145	0.145	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.022	0.014	26.539	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.012	29.490	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.011	30.827	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.017	30.988	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	0.005	26.634	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.939	0.968	25.589	0.143	0.143	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.011	25.433	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.036	-0.027	26.325	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.022	28.082	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.050	0.039	31.392	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.046	0.010	34.425	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.058	0.031	37.074	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.039	-0.024	32.228	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.025	0.000	33.547	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.015	35.181	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.024	29.712	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.004	-0.009	28.332	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.036	-0.026	25.721	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.030	21.847	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.039	0.008	20.438	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.063	-0.022	20.102	0.029	0.029	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.921	-0.953	19.928	-0.263	-0.263	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.056	0.013	19.918	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.772	-0.863	21.324	-0.217	-0.217	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.054	-0.023	24.383	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.009	-0.008	24.557	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.004	25.148	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.061	0.023	26.147	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.010	-0.003	26.285	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.011	0.020	28.176	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.040	30.040	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.033	0.018	31.360	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.004	-0.003	33.133	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.005	0.014	35.827	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.861	-0.913	34.215	-0.128	-0.128	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.020	-0.002	36.085	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.020	-0.008	37.705	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.012	36.185	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.010	0.013	34.687	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.053	-0.012	30.835	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.032	30.406	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.016	32.130	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	0.002	33.539	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.003	34.391	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.740	-0.842	32.779	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.020	31.472	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.921	-0.942	35.100	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	0.003	37.312	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.026	37.636	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.039	-0.001	36.524	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.073	-0.016	30.520	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.058	0.022	34.609	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.034	-0.007	36.380	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.021	0.002	34.768	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.049	0.027	39.911	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.716	-0.787	41.462	-0.085	-0.085	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.915	0.959	42.767	0.060	0.060	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	-0.002	43.998	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.011	44.531	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.005	43.936	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.002	-0.006	40.933	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.015	0.002	40.392	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.029	0.022	35.129	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.004	-0.008	36.468	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.003	-0.014	34.070	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.822	-0.893	28.791	-0.111	-0.111	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.039	-0.048	29.140	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.007	22.911	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.007	22.335	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.023	21.736	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.011	20.567	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.026	0.014	18.258	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.022	16.847	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.008	16.378	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.018	14.952	0.024	0.024	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	0.000	12.107	0.015	0.015	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.000	11.567	0.016	0.016	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.007	-0.021	12.028	0.070	0.070	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.016	8.525	0.080	0.080	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.007	7.096	0.028	0.028	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.018	0.000	7.879	0.264	0.264	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.047	-0.013	5.235	0.244	0.244	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.046	2.647	-2.739	-0.988	0.674	-1.033	-1.392	-0.014
215	A	215	GLY	0	-0.008	0.008	4.428	1.078	1.073	-0.001	-0.004	0.011	0.000
216	A	216	ASP	-1	-0.891	-0.948	7.458	0.390	0.390	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.996	0.973	9.746	-0.988	-0.988	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.018	12.794	-0.075	-0.075	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.010	12.345	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.007	14.121	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.011	0.002	17.896	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.953	0.975	21.693	-0.121	-0.121	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.070	-0.035	24.411	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.051	-0.003	24.489	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.061	-0.058	25.948	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.014	0.004	28.569	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.041	27.782	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.011	30.013	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.841	-0.892	30.940	0.040	0.040	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.047	0.025	24.442	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.041	0.004	29.056	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.002	30.902	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.038	-0.017	28.372	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.027	0.013	28.214	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.003	29.301	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.849	0.928	32.329	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.002	0.007	28.066	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.040	-0.007	28.997	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.009	-0.010	22.362	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.869	-0.896	26.698	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.008	27.739	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	0.003	23.576	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	-0.006	27.511	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.014	-0.038	27.271	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.911	27.158	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.001	0.005	23.912	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.028	-0.016	22.825	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.845	-0.915	22.791	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.064	-0.028	19.880	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.047	-0.024	17.569	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.032	18.393	0.018	0.018	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.026	16.363	0.026	0.026	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.026	12.138	0.020	0.020	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.023	14.681	0.051	0.051	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.036	-0.025	17.194	0.036	0.036	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.034	-0.013	9.135	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.044	11.192	0.065	0.065	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.022	13.704	0.044	0.044	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.001	14.461	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.065	0.057	18.002	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.027	20.106	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.014	21.306	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.802	-0.890	21.012	0.122	0.122	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.030	0.007	14.457	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.055	-0.035	19.648	-0.011	-0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.011	0.015	22.741	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	-0.006	19.108	0.011	0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	-0.001	20.061	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.862	0.936	21.480	-0.056	-0.056	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.842	-0.935	23.547	0.077	0.077	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.015	0.004	18.108	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.063	-0.023	22.733	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.096	-0.042	25.508	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.051	25.444	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.025	0.032	24.464	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.014	18.088	0.022	0.022	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.026	21.216	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.012	0.007	22.552	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.843	0.938	16.056	-0.296	-0.296	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.021	0.001	14.031	-0.037	-0.037	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.030	-0.008	12.089	0.079	0.079	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.030	-0.013	6.678	-0.093	-0.093	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.000	10.064	-0.139	-0.139	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.006	12.682	-0.053	-0.053	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.054	0.007	15.509	0.055	0.055	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.061	-0.020	18.382	0.014	0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.004	17.592	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.778	-0.871	14.699	-0.316	-0.316	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.824	17.342	-0.151	-0.151	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.747	-0.827	17.924	-0.277	-0.277	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.042	-0.010	11.767	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.013	15.700	0.051	0.051	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.041	-0.005	15.173	-0.048	-0.048	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.007	14.548	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.718	-0.803	13.596	-0.467	-0.467	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.009	0.006	9.786	-0.162	-0.162	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.038	0.027	9.528	-0.129	-0.129	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.852	0.936	10.451	0.522	0.522	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.007	-0.002	6.496	-0.408	-0.408	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.063	-0.041	5.565	-0.447	-0.447	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.068	-0.049	6.536	0.191	0.191	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.012	0.009	8.507	0.081	0.081	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.034	-0.018	9.368	0.120	0.120	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.030	-0.010	12.922	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.045	-0.029	14.947	0.049	0.049	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.842	-0.906	18.520	-0.273	-0.273	0.000	0.000	0.000	0.000
307	A	428	HOH	0	-0.010	-0.012	18.333	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	436	HOH	0	-0.015	-0.030	22.799	0.010	0.010	0.000	0.000	0.000	0.000
309	A	439	HOH	0	-0.007	-0.024	28.997	0.003	0.003	0.000	0.000	0.000	0.000
310	A	446	HOH	0	-0.014	-0.019	24.553	0.004	0.004	0.000	0.000	0.000	0.000
311	A	448	HOH	0	-0.051	-0.038	39.742	0.001	0.001	0.000	0.000	0.000	0.000
312	A	449	HOH	0	-0.025	-0.039	15.891	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	453	HOH	0	-0.012	-0.020	35.284	0.002	0.002	0.000	0.000	0.000	0.000
314	A	455	HOH	0	-0.017	-0.026	33.177	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	461	HOH	0	-0.068	-0.056	21.221	0.004	0.004	0.000	0.000	0.000	0.000
316	A	476	HOH	0	-0.023	-0.039	16.338	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	491	HOH	0	-0.007	-0.008	41.689	0.000	0.000	0.000	0.000	0.000	0.000
318	A	496	HOH	0	-0.010	-0.047	43.147	0.001	0.001	0.000	0.000	0.000	0.000
319	A	501	HOH	0	-0.006	-0.003	15.151	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	509	HOH	0	0.024	0.002	31.767	0.000	0.000	0.000	0.000	0.000	0.000
321	A	517	HOH	0	-0.003	-0.010	25.154	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	524	HOH	0	-0.023	-0.015	13.557	-0.044	-0.044	0.000	0.000	0.000	0.000
323	A	527	HOH	0	-0.042	-0.040	40.809	0.000	0.000	0.000	0.000	0.000	0.000
324	A	529	HOH	0	0.023	0.017	55.561	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	536	HOH	0	0.007	-0.005	41.184	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	545	HOH	0	0.032	0.019	24.565	0.001	0.001	0.000	0.000	0.000	0.000
327	A	584	HOH	0	0.013	0.002	17.954	0.015	0.015	0.000	0.000	0.000	0.000
328	A	625	HOH	0	-0.032	-0.032	53.313	0.001	0.001	0.000	0.000	0.000	0.000

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