FMO DATABASE

FMODB ID: GQ131

Calculation Name: 7JST-A-Xray89

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 7JST

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-04-26

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	350
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4387959.619859
FMO2-HF: Nuclear repulsion	4263986.20589
FMO2-HF: Total energy	-123973.413969
FMO2-MP2: Total energy	-124321.526654

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.
-5.783	-2.358	0.101	-1.739	-1.788	-0.001

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 : -0.008 / q_NPA : -0.005

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	0.015	0.004	3.779	-2.530	-0.598	-0.012	-1.025	-0.895	0.005
4	A	4	ARG	1	0.856	0.912	6.510	1.755	1.755	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.986	9.628	0.445	0.445	0.000	0.000	0.000	0.000
6	A	6	MET	0	0.001	0.014	8.414	0.133	0.133	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.006	13.327	0.079	0.079	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.020	-0.023	15.606	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.029	0.006	16.052	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.020	-0.011	18.608	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.039	22.100	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.814	0.894	22.930	0.409	0.409	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.020	25.093	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.828	-0.900	23.786	-0.345	-0.345	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.017	28.067	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.039	-0.025	30.040	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.013	30.230	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	0.004	33.110	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.017	0.013	36.701	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.027	-0.017	38.993	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.014	-0.022	41.872	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	-0.012	44.857	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.028	0.021	47.863	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.013	48.579	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	0.004	43.868	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	-0.005	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.032	-0.013	38.410	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.038	-0.024	34.424	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.039	0.009	36.492	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.026	-0.010	31.187	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.018	34.945	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.006	32.038	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.770	-0.883	36.042	-0.162	-0.162	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.901	38.560	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	0.002	40.141	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.008	38.743	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.023	36.773	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.006	37.662	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.021	0.013	37.423	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.869	0.911	40.073	0.113	0.113	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.024	-0.017	39.186	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.001	-0.003	42.812	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.030	-0.013	44.549	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.056	-0.015	46.962	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.001	-0.008	47.907	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.014	48.678	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.902	-0.956	49.635	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.821	-0.902	50.977	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.017	-0.009	43.875	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.017	0.001	48.346	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.063	-0.033	50.794	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.005	0.037	48.338	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.028	0.010	51.233	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.008	-0.044	45.655	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.932	-0.958	50.640	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.819	-0.899	52.945	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.032	50.863	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.015	48.890	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.013	52.346	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.784	0.886	55.706	0.069	0.069	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.869	0.949	51.298	0.086	0.086	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.001	-0.002	54.384	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.030	0.016	51.261	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.022	0.008	50.982	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.011	52.119	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.005	0.000	46.769	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.015	45.373	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.043	0.019	41.260	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.005	-0.003	41.285	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.059	0.033	37.854	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.001	0.001	37.261	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.018	37.910	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.002	40.969	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	-0.005	42.337	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.021	-0.012	40.230	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.963	0.987	44.821	0.090	0.090	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.010	46.007	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.074	-0.050	48.306	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.004	-0.001	49.166	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.039	-0.022	47.742	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.009	46.934	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.013	0.009	45.696	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.002	40.419	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.019	-0.011	41.501	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.025	-0.004	40.427	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.016	0.003	37.739	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.018	41.088	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.865	0.931	40.481	0.133	0.133	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.005	42.933	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.847	0.922	43.589	0.109	0.109	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.007	42.240	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.890	-0.959	45.497	-0.104	-0.104	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.019	-0.006	41.708	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.006	-0.005	40.256	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.016	-0.022	33.891	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.007	0.010	36.427	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.868	0.937	31.294	0.200	0.200	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.021	31.313	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	0.006	27.961	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.945	0.952	28.327	0.252	0.252	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.046	-0.033	28.492	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.932	0.963	26.194	0.305	0.305	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.012	0.010	30.407	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.003	27.275	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.897	30.422	0.164	0.164	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.016	0.002	25.350	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.021	26.800	0.027	0.027	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.003	-0.006	26.410	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.042	0.025	23.806	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.006	20.702	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.031	-0.031	17.678	0.026	0.026	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	-0.010	20.826	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.018	19.157	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.019	21.366	0.039	0.039	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.008	23.630	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.050	25.632	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.061	-0.009	27.837	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.053	0.024	29.963	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	0.009	33.948	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.017	34.865	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.059	-0.021	32.441	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.026	-0.037	27.199	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.050	-0.024	27.569	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.010	23.538	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.009	19.141	0.012	0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	-0.009	19.314	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.005	0.001	15.977	0.038	0.038	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.030	-0.010	19.299	0.041	0.041	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.051	0.033	20.860	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.031	0.011	22.566	0.030	0.030	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.757	0.851	23.224	0.226	0.226	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.057	0.032	26.584	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.062	-0.007	29.631	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.009	30.895	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.004	0.006	30.683	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.010	26.333	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.900	0.959	25.229	0.214	0.214	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.041	0.024	25.057	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.017	26.076	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.035	-0.023	27.833	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.069	0.048	31.083	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.046	0.016	33.847	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.052	0.023	36.655	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.016	-0.012	32.000	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.047	-0.012	33.508	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.044	0.003	35.167	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.051	-0.016	29.655	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.001	-0.015	28.395	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.022	-0.018	25.835	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.041	21.597	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.038	0.008	20.402	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.023	19.935	0.044	0.044	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.898	-0.946	19.745	-0.438	-0.438	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.030	0.013	19.006	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.821	-0.901	21.618	-0.360	-0.360	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.052	0.003	23.575	0.045	0.045	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	0.006	24.380	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.016	-0.011	25.137	0.038	0.038	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.023	26.252	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.018	26.363	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.000	0.033	28.230	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.024	0.034	30.111	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.043	0.025	31.305	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.781	0.892	33.085	0.167	0.167	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.009	0.010	35.599	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.863	-0.916	33.936	-0.158	-0.158	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.025	-0.001	35.144	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.040	0.003	36.825	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.065	-0.044	34.381	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.036	0.032	33.417	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.057	-0.008	30.228	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.029	-0.033	30.038	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.019	31.879	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.009	-0.011	33.566	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.052	-0.018	34.337	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.712	-0.818	32.703	-0.184	-0.184	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.008	-0.008	31.431	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.812	-0.851	34.985	-0.156	-0.156	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.004	0.001	37.265	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.010	-0.021	37.696	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.001	36.463	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.066	-0.010	30.420	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.083	0.035	34.516	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.066	-0.021	36.290	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.014	-0.004	34.741	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.023	-0.009	40.063	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.706	-0.775	41.505	-0.114	-0.114	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.928	0.952	42.867	0.093	0.093	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.017	0.024	43.911	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.008	44.968	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.006	-0.008	45.206	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.008	0.009	40.892	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.040	0.000	39.272	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.001	0.008	34.364	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.018	0.015	36.342	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.002	35.013	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.801	-0.920	28.900	-0.178	-0.178	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.015	0.009	29.665	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.003	-0.001	23.552	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.038	-0.012	22.447	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.021	-0.025	22.066	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.007	20.367	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.013	0.004	18.218	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.014	0.029	17.046	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.009	17.059	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.014	14.894	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.013	0.002	12.643	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	-0.002	12.260	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.018	-0.033	12.526	0.051	0.051	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.044	0.019	8.727	0.015	0.015	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.003	7.754	-0.059	-0.059	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	0.010	8.367	0.216	0.216	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.022	0.007	5.631	0.277	0.277	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.072	-0.046	3.130	-2.349	-0.902	0.115	-0.706	-0.856	-0.006
215	A	215	GLY	0	-0.002	0.011	4.879	0.744	0.727	-0.001	-0.002	0.020	0.000
216	A	216	ASP	-1	-0.872	-0.945	7.525	0.403	0.403	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.942	0.936	10.262	-0.511	-0.511	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.049	-0.025	13.429	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.001	12.857	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.004	0.006	14.513	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.021	-0.015	18.384	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.981	0.990	21.955	-0.105	-0.105	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.051	-0.015	24.386	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.084	0.040	24.680	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.028	-0.014	26.365	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.007	-0.027	28.605	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.072	0.022	27.997	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.002	30.399	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.898	32.008	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.035	-0.017	24.800	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	0.009	29.683	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.017	0.001	31.434	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.035	-0.015	29.183	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.020	0.011	28.827	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.027	0.009	29.907	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.971	32.896	0.025	0.025	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.030	-0.025	28.770	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.045	-0.020	29.517	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.024	-0.006	23.013	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.907	26.601	-0.174	-0.174	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.003	28.120	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	-0.003	23.704	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.021	-0.012	27.325	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.011	-0.029	27.134	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.871	-0.931	26.895	-0.189	-0.189	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.035	0.017	23.756	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.046	-0.025	22.533	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.917	22.504	-0.135	-0.135	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.045	-0.018	19.725	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.051	-0.026	17.435	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.025	18.048	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.015	16.078	0.022	0.022	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.041	0.028	11.794	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.049	-0.039	14.586	0.051	0.051	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.039	-0.026	17.303	0.045	0.045	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.063	-0.030	8.812	0.032	0.032	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.038	-0.036	11.512	0.080	0.080	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.012	0.006	13.956	0.070	0.070	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.024	0.006	14.868	0.021	0.021	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.059	0.058	18.353	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.090	0.039	20.194	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.015	21.649	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.952	-0.971	20.727	0.067	0.067	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.049	0.031	14.914	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.075	-0.040	20.090	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.004	0.002	23.207	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.015	0.003	19.480	0.018	0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	0.005	20.679	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.907	0.952	22.113	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.876	-0.936	23.752	0.042	0.042	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.039	-0.015	18.441	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.020	23.017	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.072	-0.033	25.826	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.066	-0.035	25.891	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.005	0.015	24.550	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.010	-0.001	17.956	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.072	-0.041	21.471	0.032	0.032	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.010	22.275	0.019	0.019	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.964	17.319	-0.166	-0.166	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	-0.002	14.103	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	-0.002	12.460	0.074	0.074	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.018	-0.005	7.167	-0.099	-0.099	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.004	10.364	-0.102	-0.102	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.064	-0.040	12.839	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.001	-0.010	15.815	0.048	0.048	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.047	-0.022	18.662	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.005	18.053	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.798	-0.866	15.400	-0.293	-0.293	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.730	-0.812	17.789	-0.266	-0.266	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.838	-0.919	18.232	-0.349	-0.349	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.022	-0.023	12.428	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.003	0.008	15.791	0.031	0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.067	0.010	14.971	-0.085	-0.085	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.014	0.009	14.310	-0.075	-0.075	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.822	13.310	-0.782	-0.782	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.017	0.012	9.739	-0.238	-0.238	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.031	0.009	9.315	-0.217	-0.217	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.886	0.957	10.128	0.988	0.988	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.077	-0.069	6.361	-0.471	-0.471	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.079	-0.019	5.196	-1.115	-1.052	-0.001	-0.006	-0.057	0.000
301	A	301	SER	-1	-0.911	-0.932	6.593	-0.763	-0.763	0.000	0.000	0.000	0.000
302	A	509	HOH	0	-0.022	-0.012	18.380	-0.025	-0.025	0.000	0.000	0.000	0.000
303	A	512	HOH	0	-0.004	-0.023	38.281	0.003	0.003	0.000	0.000	0.000	0.000
304	A	513	HOH	0	-0.010	-0.011	9.548	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	516	HOH	0	-0.013	-0.007	21.479	0.015	0.015	0.000	0.000	0.000	0.000
306	A	517	HOH	0	-0.028	-0.029	36.590	0.004	0.004	0.000	0.000	0.000	0.000
307	A	518	HOH	0	-0.004	-0.013	26.888	0.005	0.005	0.000	0.000	0.000	0.000
308	A	522	HOH	0	-0.010	-0.022	28.831	0.003	0.003	0.000	0.000	0.000	0.000
309	A	523	HOH	0	-0.010	-0.021	13.771	0.009	0.009	0.000	0.000	0.000	0.000
310	A	524	HOH	0	-0.042	-0.043	23.907	0.010	0.010	0.000	0.000	0.000	0.000
311	A	528	HOH	0	-0.019	-0.019	35.112	0.003	0.003	0.000	0.000	0.000	0.000
312	A	529	HOH	0	-0.060	-0.051	29.084	0.001	0.001	0.000	0.000	0.000	0.000
313	A	531	HOH	0	-0.020	-0.044	16.577	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	532	HOH	0	0.011	-0.010	45.470	0.002	0.002	0.000	0.000	0.000	0.000
315	A	536	HOH	0	-0.020	-0.020	15.907	-0.031	-0.031	0.000	0.000	0.000	0.000
316	A	537	HOH	0	-0.024	-0.034	33.096	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	539	HOH	0	0.021	0.019	32.455	0.002	0.002	0.000	0.000	0.000	0.000
318	A	540	HOH	0	0.029	0.019	49.634	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	542	HOH	0	-0.012	-0.025	31.580	0.001	0.001	0.000	0.000	0.000	0.000
320	A	545	HOH	0	0.005	0.000	17.290	0.031	0.031	0.000	0.000	0.000	0.000
321	A	546	HOH	0	-0.011	-0.012	38.010	0.000	0.000	0.000	0.000	0.000	0.000
322	A	552	HOH	0	-0.017	-0.031	41.801	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	558	HOH	0	0.001	-0.007	30.443	0.004	0.004	0.000	0.000	0.000	0.000
324	A	559	HOH	0	0.002	-0.003	41.608	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	564	HOH	0	-0.014	-0.023	25.117	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	566	HOH	0	-0.009	-0.040	43.015	0.001	0.001	0.000	0.000	0.000	0.000
327	A	567	HOH	0	-0.006	-0.021	31.701	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	569	HOH	0	-0.012	-0.024	25.212	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	570	HOH	0	-0.005	0.001	37.988	0.002	0.002	0.000	0.000	0.000	0.000
330	A	573	HOH	0	0.004	-0.007	41.151	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	575	HOH	0	-0.008	-0.011	11.380	-0.046	-0.046	0.000	0.000	0.000	0.000
332	A	577	HOH	0	0.037	0.017	25.585	0.002	0.002	0.000	0.000	0.000	0.000
333	A	578	HOH	0	-0.039	-0.033	34.530	0.001	0.001	0.000	0.000	0.000	0.000
334	A	579	HOH	0	-0.020	-0.023	19.739	0.021	0.021	0.000	0.000	0.000	0.000
335	A	581	HOH	0	0.016	0.002	33.974	0.001	0.001	0.000	0.000	0.000	0.000
336	A	584	HOH	0	-0.021	-0.022	21.401	0.020	0.020	0.000	0.000	0.000	0.000
337	A	586	HOH	0	-0.003	-0.017	20.184	-0.020	-0.020	0.000	0.000	0.000	0.000
338	A	587	HOH	0	-0.017	-0.012	30.039	0.002	0.002	0.000	0.000	0.000	0.000
339	A	590	HOH	0	0.001	-0.006	13.728	-0.061	-0.061	0.000	0.000	0.000	0.000
340	A	594	HOH	0	0.038	0.020	34.829	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	595	HOH	0	-0.004	-0.010	50.252	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	597	HOH	0	-0.003	-0.005	51.726	0.000	0.000	0.000	0.000	0.000	0.000
343	A	598	HOH	0	0.003	0.002	31.539	0.005	0.005	0.000	0.000	0.000	0.000
344	A	599	HOH	0	0.030	0.022	12.873	-0.076	-0.076	0.000	0.000	0.000	0.000
345	A	601	HOH	0	-0.005	-0.010	32.107	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	608	HOH	0	-0.003	-0.007	36.060	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	610	HOH	0	0.001	-0.009	18.415	0.020	0.020	0.000	0.000	0.000	0.000
348	A	627	HOH	0	-0.013	-0.010	33.912	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	636	HOH	0	0.033	0.030	15.815	-0.028	-0.028	0.000	0.000	0.000	0.000
350	A	642	HOH	0	0.003	-0.004	23.906	0.007	0.007	0.000	0.000	0.000	0.000

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