FMO DATABASE

FMODB ID: 2KQKR

Calculation Name: 6XKF-A-Xray89

Preferred Name:

Target Type:

Ligand Name: s-oxy cysteine

ligand 3-letter code: CSX

PDB ID: 6XKF

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-09

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	343
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4452157.670228
FMO2-HF: Nuclear repulsion	4327203.374834
FMO2-HF: Total energy	-124954.295394
FMO2-MP2: Total energy	-125305.612279

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.
-5.442	-1.405	0.469	-2.185	-2.32	-0.006

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 : -0.009 / q_NPA : 0.001

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	0.011	-0.001	3.788	-2.785	-0.780	-0.006	-1.101	-0.898	0.006
4	A	4	ARG	1	0.948	0.964	6.565	1.338	1.338	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.917	0.961	9.829	0.327	0.327	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.040	-0.017	8.511	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.015	13.535	0.057	0.057	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.010	15.803	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.030	0.007	16.301	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.014	-0.007	18.846	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.043	0.034	22.244	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.828	0.882	22.659	0.337	0.337	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.019	0.011	25.316	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.844	-0.904	24.211	-0.282	-0.282	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.083	-0.032	28.327	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.022	-0.009	30.406	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.014	30.442	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.008	33.323	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.019	0.004	36.991	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.020	-0.018	39.313	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.026	-0.007	42.072	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.024	0.005	45.154	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.023	-0.009	48.175	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.011	48.851	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.009	43.876	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.018	0.018	40.760	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.068	-0.027	38.691	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.015	34.721	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.027	0.002	36.744	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.009	31.356	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.027	-0.022	35.215	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.002	-0.006	32.244	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.889	36.287	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.848	-0.902	38.814	-0.097	-0.097	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.002	40.373	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	0.000	39.011	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.015	0.012	37.018	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.006	37.892	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.017	0.015	37.575	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.880	0.927	40.257	0.082	0.082	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.020	-0.017	39.238	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.006	-0.004	43.023	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.048	-0.031	44.609	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.021	46.931	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.029	-0.048	47.977	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.018	-0.020	48.237	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.934	-0.964	49.346	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.777	-0.854	50.411	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.004	0.007	43.692	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.003	0.022	47.652	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.057	-0.034	49.945	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.010	0.034	47.793	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.000	51.059	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.033	45.483	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.820	-0.901	50.668	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.866	-0.924	53.226	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.074	-0.052	51.032	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.021	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.006	0.016	52.620	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.887	0.953	55.829	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.832	0.942	50.981	0.067	0.067	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	-0.004	54.369	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.012	51.391	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.057	0.034	50.980	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.050	-0.017	52.253	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	-0.005	46.914	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.009	0.005	46.655	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.015	41.497	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.026	-0.010	40.962	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.057	0.026	37.915	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.018	37.385	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.001	-0.018	38.042	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.039	-0.006	40.565	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.015	-0.001	42.395	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.004	40.552	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.902	0.949	45.123	0.078	0.078	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.011	46.290	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.056	-0.045	48.582	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.005	49.383	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.002	47.999	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.002	0.002	47.391	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.008	0.023	45.961	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.019	-0.006	41.503	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.014	41.803	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.011	0.005	40.686	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.024	0.000	38.092	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.017	-0.014	41.456	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.923	0.960	41.583	0.093	0.093	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.012	0.011	43.164	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.837	0.908	43.836	0.085	0.085	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.004	-0.005	42.424	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.864	-0.930	45.729	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.013	42.149	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	-0.003	40.312	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.010	34.226	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.018	0.016	36.732	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.903	0.948	31.659	0.169	0.169	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.006	0.006	31.631	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.021	0.003	28.219	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.890	0.919	28.083	0.208	0.208	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.064	-0.041	28.732	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.938	0.960	27.519	0.212	0.212	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.015	30.600	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.010	28.068	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.849	0.908	30.898	0.116	0.116	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.019	25.726	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.004	27.293	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.006	-0.012	26.815	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.016	24.140	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.007	0.019	22.129	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.023	17.990	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.010	21.063	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.025	19.280	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.006	21.516	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.013	23.846	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.036	25.901	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.008	28.294	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.036	0.013	30.563	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	-0.012	34.535	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.022	35.327	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.016	32.888	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.025	27.586	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.053	-0.014	28.229	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.020	0.000	24.107	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.009	19.496	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.013	-0.009	19.444	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.043	0.023	16.658	0.028	0.028	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	-0.003	19.324	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.025	0.018	21.002	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.027	22.736	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.764	0.855	23.289	0.153	0.153	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.055	0.029	26.572	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.040	0.003	29.583	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.014	30.955	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.006	30.872	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.001	26.630	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.940	25.486	0.142	0.142	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.029	0.016	25.244	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.028	-0.016	26.471	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.023	28.148	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.043	31.398	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.046	0.013	34.222	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.034	37.130	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.017	0.011	32.337	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CSO	0	-0.017	0.003	33.747	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.051	0.003	35.364	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.046	-0.016	29.888	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.002	-0.009	28.541	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.016	25.988	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.037	21.884	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.016	-0.002	20.653	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.011	20.132	0.035	0.035	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.904	-0.948	19.998	-0.333	-0.333	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.013	-0.004	18.086	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.816	-0.889	21.092	-0.239	-0.239	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.061	-0.023	24.240	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.008	24.523	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.014	25.400	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.078	0.034	26.440	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.014	0.021	26.587	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.007	0.026	28.339	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.040	30.229	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.031	0.023	31.520	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.778	0.883	33.280	0.125	0.125	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.016	0.001	35.747	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.858	-0.911	34.040	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.003	0.007	36.029	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	-0.002	37.541	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.035	-0.024	35.926	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.019	34.421	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.006	30.343	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.018	-0.024	30.181	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.014	32.097	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	-0.010	33.801	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.049	-0.016	34.575	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.842	33.005	-0.134	-0.134	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.023	31.877	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.914	-0.942	35.356	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.010	-0.002	37.598	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.031	37.894	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.023	-0.005	36.743	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.016	30.686	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.020	34.762	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.035	-0.007	36.470	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.002	34.873	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.075	0.036	40.065	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.716	-0.804	41.523	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.866	0.932	42.864	0.062	0.062	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.001	-0.001	44.041	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.003	-0.007	44.679	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.005	-0.004	43.621	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.001	-0.004	40.827	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.013	0.020	40.332	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.024	35.210	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.015	-0.012	36.504	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.024	0.001	34.231	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.819	-0.898	29.117	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.027	29.442	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.011	23.169	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.014	22.347	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.027	21.909	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.032	0.011	20.364	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	0.007	18.201	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.012	0.017	16.994	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.000	-0.003	16.783	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.013	14.799	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.008	0.003	12.323	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.007	11.957	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.030	12.248	0.048	0.048	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.014	8.535	0.037	0.037	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	-0.007	7.467	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	-0.001	8.153	0.209	0.209	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.067	-0.034	5.608	0.208	0.208	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.061	-0.046	2.757	-3.053	-1.028	0.475	-1.080	-1.419	-0.012
215	A	215	GLY	0	-0.025	0.000	4.617	0.832	0.839	0.000	-0.004	-0.003	0.000
216	A	216	ASP	-1	-0.868	-0.920	7.421	0.661	0.661	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.977	0.966	8.703	-0.757	-0.757	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.037	-0.021	12.877	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	0.012	12.603	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.009	0.031	14.341	-0.036	-0.036	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	0.000	18.096	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.952	21.841	-0.159	-0.159	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.015	24.466	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.041	-0.010	24.667	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.027	26.189	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.006	0.010	28.745	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.057	0.029	28.004	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.021	-0.016	30.215	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.881	-0.933	31.163	0.017	0.017	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.009	24.651	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	-0.001	29.403	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.032	0.001	31.210	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.011	-0.004	28.648	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	-0.003	28.392	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.018	0.005	29.565	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.963	32.503	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.031	-0.022	28.398	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.017	29.165	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	0.000	21.958	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.892	26.822	-0.083	-0.083	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	0.005	27.947	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	0.002	23.713	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.004	-0.032	27.580	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.045	0.003	27.176	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.804	-0.884	27.103	-0.084	-0.084	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.005	0.004	23.827	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.012	22.708	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.893	22.791	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.038	-0.019	19.856	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.018	17.550	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.032	18.209	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.019	16.226	0.020	0.020	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.023	0.016	11.902	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.026	14.796	0.047	0.047	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.015	-0.011	17.458	0.035	0.035	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.012	9.042	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.055	-0.048	11.535	0.067	0.067	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.017	13.990	0.047	0.047	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	0.001	14.870	0.014	0.014	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.052	0.046	18.260	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.072	0.027	20.222	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.017	21.633	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.755	-0.836	21.424	0.070	0.070	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.005	14.747	0.021	0.021	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.035	19.883	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.021	22.938	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.020	-0.013	19.238	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.008	0.000	20.233	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.893	0.951	21.632	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.816	-0.913	23.641	0.058	0.058	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	0.002	18.181	0.005	0.005	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.045	-0.014	22.793	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.113	-0.053	25.564	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.076	-0.043	25.549	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.019	24.642	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.007	-0.003	17.164	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.028	21.139	0.035	0.035	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.035	0.019	22.316	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.856	0.946	17.480	-0.166	-0.166	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.012	-0.003	13.919	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.044	-0.015	12.172	0.072	0.072	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.019	-0.010	6.819	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.005	10.063	-0.112	-0.112	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.025	12.474	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.007	-0.006	15.432	0.045	0.045	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.027	-0.011	18.246	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.008	17.684	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.851	-0.894	14.827	-0.228	-0.228	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.747	-0.832	17.641	-0.174	-0.174	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.813	-0.900	18.034	-0.269	-0.269	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.019	11.995	-0.063	-0.063	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.021	-0.011	15.704	0.047	0.047	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	-0.001	15.135	-0.061	-0.061	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.036	0.019	14.557	-0.058	-0.058	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.777	-0.854	13.470	-0.600	-0.600	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.020	0.012	9.845	-0.189	-0.189	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.015	9.578	-0.153	-0.153	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.896	0.949	10.492	0.649	0.649	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	-0.024	6.916	-0.395	-0.395	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.085	-0.023	5.789	-0.788	-0.788	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.049	-0.017	6.856	0.381	0.381	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	-0.002	8.656	0.033	0.033	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.044	-0.016	9.223	0.153	0.153	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.006	-0.004	12.715	-0.096	-0.096	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.072	-0.045	14.565	0.052	0.052	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.810	-0.879	18.235	-0.377	-0.377	0.000	0.000	0.000	0.000
307	A	504	HOH	0	0.000	-0.011	23.358	0.006	0.006	0.000	0.000	0.000	0.000
308	A	505	HOH	0	-0.039	-0.040	23.775	0.008	0.008	0.000	0.000	0.000	0.000
309	A	510	HOH	0	-0.032	-0.038	21.480	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	513	HOH	0	0.006	0.002	41.894	0.000	0.000	0.000	0.000	0.000	0.000
311	A	515	HOH	0	-0.027	-0.026	20.463	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	516	HOH	0	0.007	-0.015	29.662	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	517	HOH	0	-0.008	-0.024	29.068	0.003	0.003	0.000	0.000	0.000	0.000
314	A	519	HOH	0	-0.020	-0.028	31.752	0.004	0.004	0.000	0.000	0.000	0.000
315	A	520	HOH	0	-0.026	-0.022	41.194	0.002	0.002	0.000	0.000	0.000	0.000
316	A	521	HOH	0	-0.025	-0.024	18.769	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	522	HOH	0	-0.009	-0.010	37.503	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	523	HOH	0	-0.020	-0.025	21.637	0.016	0.016	0.000	0.000	0.000	0.000
319	A	524	HOH	0	-0.008	-0.037	43.422	0.001	0.001	0.000	0.000	0.000	0.000
320	A	525	HOH	0	-0.036	-0.031	39.909	0.001	0.001	0.000	0.000	0.000	0.000
321	A	526	HOH	0	-0.022	-0.019	37.441	0.003	0.003	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.008	-0.017	35.294	0.003	0.003	0.000	0.000	0.000	0.000
323	A	528	HOH	0	-0.031	-0.020	46.698	0.001	0.001	0.000	0.000	0.000	0.000
324	A	530	HOH	0	-0.024	-0.043	16.448	-0.019	-0.019	0.000	0.000	0.000	0.000
325	A	531	HOH	0	-0.013	-0.014	28.146	0.002	0.002	0.000	0.000	0.000	0.000
326	A	532	HOH	0	-0.008	-0.021	55.727	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	533	HOH	0	-0.066	-0.041	23.529	0.002	0.002	0.000	0.000	0.000	0.000
328	A	534	HOH	0	-0.016	-0.023	33.237	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	535	HOH	0	-0.063	-0.050	21.080	0.002	0.002	0.000	0.000	0.000	0.000
330	A	543	HOH	0	0.000	-0.009	41.387	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	544	HOH	0	0.004	0.004	16.263	0.020	0.020	0.000	0.000	0.000	0.000
332	A	546	HOH	0	-0.042	-0.041	48.250	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	549	HOH	0	0.017	0.012	55.747	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	551	HOH	0	0.004	-0.008	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	552	HOH	0	-0.010	-0.026	25.436	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	554	HOH	0	0.031	0.016	19.377	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	557	HOH	0	-0.027	-0.038	41.791	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	558	HOH	0	0.033	0.019	24.921	0.000	0.000	0.000	0.000	0.000	0.000
339	A	562	HOH	0	-0.033	-0.018	11.531	-0.063	-0.063	0.000	0.000	0.000	0.000
340	A	568	HOH	0	0.001	-0.004	25.234	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	570	HOH	0	0.017	0.011	30.865	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	576	HOH	0	-0.018	-0.016	27.889	0.002	0.002	0.000	0.000	0.000	0.000
343	A	582	HOH	0	0.013	0.003	52.889	0.000	0.000	0.000	0.000	0.000	0.000

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