FMO DATABASE

FMODB ID: LL4V9

Calculation Name: 6WQF-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6WQF

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4400852.902489
FMO2-HF: Nuclear repulsion	4276582.804782
FMO2-HF: Total energy	-124270.097707
FMO2-MP2: Total energy	-124619.398865

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.
-5.608	-1.55	0.399	-2.211	-2.246	-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 : -0.017 / q_NPA : -0.002

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	0.016	-0.003	3.795	-2.599	-0.588	-0.010	-1.104	-0.897	0.006
4	A	4	ARG	1	0.900	0.942	6.735	1.285	1.285	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.842	0.923	9.971	0.335	0.335	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.012	0.017	8.432	0.083	0.083	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.032	13.356	0.082	0.082	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.012	-0.016	15.710	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.004	16.513	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	0.002	19.072	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.050	0.040	22.327	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.868	0.919	22.981	0.312	0.312	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.012	0.010	25.381	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.851	-0.926	24.640	-0.262	-0.262	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.058	-0.022	28.564	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.045	-0.018	30.579	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.036	0.025	30.420	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.018	-0.006	33.539	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	-0.009	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.005	39.568	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.038	-0.012	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.058	-0.010	45.367	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	0.002	48.362	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.011	-0.010	49.086	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.046	0.001	44.042	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.015	0.029	41.159	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.044	-0.005	38.933	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.023	-0.011	35.016	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	0.006	36.731	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.005	32.013	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.058	-0.042	35.398	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.019	-0.019	32.472	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.869	36.447	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.882	-0.940	39.050	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.023	-0.005	40.608	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	-0.003	39.215	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.001	0.003	37.248	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.013	0.004	38.128	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.018	37.872	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.874	0.924	40.534	0.079	0.079	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.067	-0.036	39.845	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.019	0.007	43.287	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.043	-0.032	44.936	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.088	-0.021	47.267	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.010	-0.003	48.336	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.014	-0.030	48.108	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.938	-0.965	49.143	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.901	50.717	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.008	0.000	44.036	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.017	0.027	48.124	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.089	-0.051	50.223	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.042	48.038	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.037	0.011	51.331	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.035	45.729	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.873	-0.940	51.075	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.899	-0.948	53.725	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.106	-0.062	51.347	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.021	-0.013	50.138	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.036	0.033	53.238	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.877	0.944	56.373	0.052	0.052	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.910	0.959	51.655	0.061	0.061	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.008	54.723	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.047	0.026	51.727	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.006	0.000	51.293	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.008	52.516	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.001	0.002	46.939	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	-0.014	46.852	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.024	41.693	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.024	-0.012	41.686	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.057	0.023	38.225	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.031	0.017	38.071	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.026	38.692	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	0.000	41.548	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.016	-0.007	42.881	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.009	41.463	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.934	0.975	45.507	0.072	0.072	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.015	46.914	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.054	-0.038	48.960	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.020	-0.015	49.504	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.036	-0.010	48.242	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	-0.003	47.388	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.022	0.030	46.394	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.003	0.007	41.862	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.059	-0.037	42.096	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.004	0.003	41.010	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.002	0.007	38.521	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.016	41.800	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.928	0.968	41.969	0.088	0.088	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.012	43.488	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.929	0.974	44.062	0.078	0.078	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.012	-0.014	42.811	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.867	-0.949	46.005	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.061	-0.022	42.249	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.001	40.645	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.001	-0.005	34.156	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	-0.007	36.867	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.885	0.940	31.779	0.152	0.152	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.026	31.845	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.022	0.000	28.470	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.944	0.959	28.697	0.186	0.186	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.033	28.923	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.972	0.978	29.148	0.178	0.178	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.003	0.017	30.699	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.011	-0.020	27.742	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.908	30.904	0.108	0.108	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.012	26.098	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.035	0.001	27.739	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.000	-0.010	27.103	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.029	0.007	24.249	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.022	-0.006	22.328	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.061	-0.046	18.033	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	-0.008	21.141	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.009	0.004	19.341	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.009	21.659	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.008	24.076	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.027	0.023	26.125	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.024	0.000	28.525	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.008	30.861	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.010	0.000	34.711	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.010	35.367	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.040	-0.006	32.137	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.004	-0.023	27.704	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.068	-0.016	28.427	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.029	-0.001	24.303	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.011	-0.001	19.741	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.001	0.006	19.758	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.040	0.030	16.762	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.037	0.001	19.382	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.010	21.210	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.032	22.925	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.794	0.887	23.166	0.151	0.151	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.056	0.021	26.922	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.048	0.024	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.027	-0.004	31.298	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.006	0.006	31.211	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.027	0.008	26.871	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.922	0.964	25.660	0.131	0.131	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.026	25.547	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.013	26.453	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	-0.014	28.200	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.054	0.037	31.521	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.015	-0.010	34.621	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.067	0.031	37.584	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.042	-0.008	32.542	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.040	-0.017	33.908	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.045	0.014	35.581	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.058	-0.024	30.068	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.009	-0.001	28.465	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.020	26.199	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.033	22.061	0.015	0.015	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	-0.001	21.110	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.032	-0.012	20.056	0.026	0.026	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.936	-0.959	20.291	-0.301	-0.301	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.028	0.008	20.307	0.030	0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.806	-0.921	21.391	-0.237	-0.237	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.091	-0.031	24.432	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.001	24.671	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.021	25.571	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.031	0.001	26.627	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.026	0.007	26.792	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.017	28.603	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.035	0.038	30.500	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.014	31.758	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.011	0.001	33.569	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.005	0.010	36.364	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.862	-0.911	34.567	-0.111	-0.111	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.003	0.006	36.183	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.010	-0.009	37.687	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.019	36.145	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.024	34.346	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.053	-0.005	31.086	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.005	-0.004	30.301	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.022	32.222	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.005	33.919	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.014	34.735	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.752	-0.852	33.177	-0.128	-0.128	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.028	32.181	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.978	-0.978	35.488	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.015	0.001	37.911	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.017	-0.022	38.146	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	-0.004	36.953	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.070	-0.031	30.949	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.003	34.995	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.068	-0.030	36.796	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.024	-0.011	35.269	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.006	-0.002	40.328	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.712	-0.857	41.740	-0.082	-0.082	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.892	0.945	43.041	0.059	0.059	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.009	44.309	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.009	-0.014	44.784	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.002	0.001	44.183	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.004	0.001	41.131	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.011	-0.001	40.410	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.007	0.005	35.451	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.008	-0.008	36.611	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.020	33.025	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.819	-0.901	28.796	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.050	-0.061	29.479	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.000	0.004	23.284	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.024	0.002	22.490	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.019	-0.036	22.038	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.001	20.601	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.002	18.397	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.015	17.069	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.016	-0.010	16.702	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.018	14.816	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.025	-0.010	12.175	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	-0.003	11.840	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.020	12.096	0.050	0.050	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.020	8.445	0.029	0.029	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.018	0.000	7.329	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.023	-0.008	7.855	0.194	0.194	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.019	5.355	0.182	0.182	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.056	-0.044	2.804	-3.332	-1.292	0.409	-1.102	-1.347	-0.012
215	A	215	GLY	0	0.016	0.023	4.409	0.981	0.988	0.000	-0.005	-0.002	0.000
216	A	216	ASP	-1	-0.925	-0.963	7.185	0.671	0.671	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.980	0.961	9.846	-0.716	-0.716	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.073	-0.037	12.881	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.004	0.001	12.367	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.019	14.081	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.023	-0.022	17.867	0.019	0.019	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.926	0.953	21.244	-0.177	-0.177	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.006	24.379	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.022	24.718	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.029	26.329	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.014	-0.012	28.658	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.067	0.019	28.024	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.007	30.269	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.859	-0.916	31.958	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.025	-0.007	24.388	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.063	0.026	29.457	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.003	31.047	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.019	29.092	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	0.003	28.187	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.044	0.011	29.442	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.909	0.976	32.653	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.055	-0.032	28.636	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	-0.001	29.365	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.013	-0.008	22.382	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.875	-0.890	26.909	-0.080	-0.080	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	0.015	27.930	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.031	-0.026	23.834	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.024	0.000	27.846	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.034	0.000	27.583	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.845	-0.918	27.345	-0.084	-0.084	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.015	-0.021	24.011	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.017	22.835	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.869	-0.927	22.930	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.033	-0.021	19.801	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.046	-0.023	17.607	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.038	0.034	18.492	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.002	-0.014	16.468	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.015	12.105	0.009	0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.020	14.859	0.041	0.041	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.015	17.562	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.015	8.909	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.053	-0.043	11.433	0.062	0.062	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.025	13.817	0.047	0.047	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.000	14.820	0.014	0.014	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.046	0.035	18.212	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.025	20.470	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.011	21.640	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.811	-0.907	21.394	0.068	0.068	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.008	14.830	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.048	-0.025	19.849	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.024	22.865	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.019	-0.006	19.224	0.016	0.016	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.014	0.009	20.319	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.916	0.941	21.596	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.933	-0.970	23.299	0.080	0.080	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.036	-0.016	18.175	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.067	-0.028	22.838	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.050	0.003	25.492	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.005	-0.002	25.551	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.002	0.016	24.461	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.003	-0.005	16.699	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.040	-0.025	20.993	0.028	0.028	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	-0.001	22.047	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.897	0.959	17.263	-0.209	-0.209	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.013	-0.004	14.350	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.008	0.011	12.077	0.066	0.066	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.023	0.018	6.934	-0.083	-0.083	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.007	0.001	9.992	-0.112	-0.112	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.012	0.000	12.356	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.003	15.296	0.042	0.042	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.014	18.058	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.012	-0.011	17.531	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.830	-0.905	15.266	-0.256	-0.256	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.765	-0.875	17.660	-0.167	-0.167	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.819	-0.917	18.083	-0.269	-0.269	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.052	-0.025	12.210	-0.066	-0.066	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.020	0.010	15.827	0.047	0.047	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	-0.003	15.215	-0.061	-0.061	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.022	0.013	14.675	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.781	-0.846	13.727	-0.538	-0.538	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.014	0.010	9.615	-0.166	-0.166	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.028	0.018	9.633	-0.161	-0.161	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.873	0.919	10.704	0.588	0.588	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.004	-0.027	6.789	-0.417	-0.417	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.077	-0.039	5.709	-0.654	-0.654	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.016	-0.003	6.761	0.320	0.320	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.042	0.002	8.906	0.079	0.079	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.014	-0.006	9.483	0.170	0.170	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.045	-0.020	13.204	-0.053	-0.053	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.046	-0.034	15.109	0.035	0.035	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.920	-0.952	18.603	-0.351	-0.351	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.026	-0.035	33.276	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	403	HOH	0	-0.082	-0.061	38.267	0.001	0.001	0.000	0.000	0.000	0.000
309	A	404	HOH	0	-0.020	-0.025	23.920	0.006	0.006	0.000	0.000	0.000	0.000
310	A	405	HOH	0	-0.011	-0.011	15.480	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	407	HOH	0	-0.021	-0.022	29.201	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	408	HOH	0	-0.054	-0.033	21.304	0.003	0.003	0.000	0.000	0.000	0.000
313	A	409	HOH	0	-0.021	-0.019	39.947	0.001	0.001	0.000	0.000	0.000	0.000
314	A	410	HOH	0	-0.004	-0.025	29.366	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	411	HOH	0	-0.010	0.007	11.760	-0.081	-0.081	0.000	0.000	0.000	0.000
316	A	413	HOH	0	-0.035	-0.024	25.990	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	414	HOH	0	-0.008	-0.008	35.458	0.002	0.002	0.000	0.000	0.000	0.000
318	A	415	HOH	0	-0.013	-0.018	13.809	-0.048	-0.048	0.000	0.000	0.000	0.000
319	A	416	HOH	0	-0.018	-0.019	15.923	-0.028	-0.028	0.000	0.000	0.000	0.000
320	A	417	HOH	0	-0.031	-0.022	41.273	0.000	0.000	0.000	0.000	0.000	0.000
321	A	418	HOH	0	-0.006	-0.012	16.544	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	419	HOH	0	0.009	0.012	32.278	0.004	0.004	0.000	0.000	0.000	0.000
323	A	420	HOH	0	0.037	0.031	41.465	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	423	HOH	0	0.008	0.006	11.983	-0.036	-0.036	0.000	0.000	0.000	0.000
325	A	424	HOH	0	-0.003	0.001	21.778	0.013	0.013	0.000	0.000	0.000	0.000
326	A	425	HOH	0	0.050	0.049	25.302	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	427	HOH	0	-0.018	-0.011	30.281	0.003	0.003	0.000	0.000	0.000	0.000
328	A	429	HOH	0	-0.022	-0.013	23.254	0.003	0.003	0.000	0.000	0.000	0.000
329	A	430	HOH	0	0.011	0.004	20.752	0.014	0.014	0.000	0.000	0.000	0.000
330	A	431	HOH	0	0.030	0.016	36.159	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	432	HOH	0	0.037	0.018	39.562	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	434	HOH	0	0.044	0.018	13.538	-0.051	-0.051	0.000	0.000	0.000	0.000
333	A	435	HOH	0	0.026	0.010	22.495	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	436	HOH	0	0.007	0.003	18.438	0.013	0.013	0.000	0.000	0.000	0.000
335	A	437	HOH	0	-0.029	-0.033	25.718	-0.004	-0.004	0.000	0.000	0.000	0.000

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