FMO DATABASE

FMODB ID: N3YVQ

Calculation Name: 7KFI-B-Xray89

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether

ligand 3-letter code: PEG

PDB ID: 7KFI

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	334
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4335388.74259
FMO2-HF: Nuclear repulsion	4212631.999051
FMO2-HF: Total energy	-122756.743539
FMO2-MP2: Total energy	-123101.870874

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(B:1:SER )

Summations of interaction energy for fragment #1(B: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.
-2.008	0.838	0.759	-1.611	-1.993	-0.013

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	PHE	0	0.020	0.014	3.843	0.825	1.814	-0.016	-0.493	-0.479	0.000
4	B	4	ARG	1	0.957	0.986	6.246	1.199	1.199	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.878	0.931	9.578	0.552	0.552	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.046	-0.027	10.525	-0.053	-0.053	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.029	0.026	14.644	0.039	0.039	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.006	-0.009	17.467	0.000	0.000	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.008	-0.016	18.251	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.023	-0.019	20.768	0.010	0.010	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.021	0.025	24.321	0.010	0.010	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.902	0.950	25.126	0.033	0.033	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.048	0.031	27.185	0.007	0.007	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.795	-0.866	26.143	-0.114	-0.114	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.060	-0.015	30.306	0.003	0.003	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.035	-0.019	32.293	0.008	0.008	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.036	0.022	32.271	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.009	-0.004	35.168	0.002	0.002	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.007	0.007	38.816	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.022	-0.017	41.156	0.004	0.004	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.034	0.020	43.856	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.030	0.004	46.929	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.009	0.007	49.756	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.001	-0.012	49.854	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.025	0.014	45.212	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.008	-0.020	42.433	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.038	-0.013	39.937	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.053	-0.040	36.219	0.002	0.002	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.034	0.011	38.337	0.002	0.002	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.010	-0.004	33.141	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.023	-0.021	36.925	0.003	0.003	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.017	0.014	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.754	-0.855	38.159	-0.020	-0.020	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.826	-0.903	40.810	-0.024	-0.024	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.023	-0.010	42.222	0.000	0.000	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.000	-0.002	40.702	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.034	-0.019	38.465	0.002	0.002	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.029	0.005	39.299	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.042	0.026	38.671	0.003	0.003	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.823	0.876	41.315	0.044	0.044	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.044	-0.043	40.406	0.004	0.004	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.015	0.005	44.239	0.000	0.000	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.056	-0.040	45.830	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.079	-0.025	48.080	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.045	0.013	50.083	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.001	-0.027	51.682	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.982	-0.993	52.697	-0.037	-0.037	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.849	-0.893	52.541	-0.037	-0.037	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.013	-0.002	45.744	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.024	0.004	49.674	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.052	-0.029	51.288	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.082	0.065	49.498	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.011	-0.010	52.082	0.000	0.000	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.020	-0.031	46.561	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.850	-0.931	51.515	-0.028	-0.028	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.823	-0.878	53.074	-0.025	-0.025	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.018	0.005	53.157	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.020	0.018	49.688	0.000	0.000	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.029	-0.007	53.481	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.788	0.866	56.470	0.026	0.026	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.858	0.952	52.970	0.034	0.034	0.000	0.000	0.000	0.000
62	B	62	SER	0	-0.005	-0.019	55.962	0.001	0.001	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.044	0.005	53.253	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.035	0.013	52.639	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.016	0.015	53.972	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.007	-0.006	48.365	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.016	0.006	47.774	0.002	0.002	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.049	0.019	43.400	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.031	-0.021	43.821	0.003	0.003	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.076	0.043	40.352	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.006	0.003	39.885	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.009	-0.018	40.591	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.026	-0.004	43.611	0.003	0.003	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.021	-0.006	44.795	0.000	0.000	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.007	0.004	42.599	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.905	0.964	47.231	0.030	0.030	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.026	0.019	48.073	0.001	0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.039	-0.030	50.411	0.001	0.001	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.018	-0.015	51.217	0.002	0.002	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.830	0.910	49.405	0.027	0.027	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.018	0.007	48.415	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.033	0.042	46.757	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.013	0.020	41.806	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.012	0.007	42.393	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.046	-0.031	41.326	0.000	0.000	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.011	0.020	38.953	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.044	-0.015	42.225	0.004	0.004	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.859	0.924	42.510	0.028	0.028	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.008	-0.018	44.664	0.002	0.002	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.856	0.934	45.533	0.021	0.021	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.004	-0.015	44.357	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.855	-0.938	47.618	-0.026	-0.026	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.051	-0.014	44.274	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.013	-0.005	42.717	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.032	-0.030	36.268	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.004	0.007	38.926	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.906	0.959	33.905	0.053	0.053	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.019	0.020	33.673	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.032	0.002	30.200	0.004	0.004	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.876	0.911	30.334	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.072	-0.051	30.592	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.891	0.939	27.719	0.012	0.012	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.002	0.005	32.071	-0.006	-0.006	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.007	-0.007	28.531	0.005	0.005	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.835	0.907	31.760	0.045	0.045	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.028	-0.014	26.483	0.005	0.005	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.025	-0.003	27.698	0.000	0.000	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.019	0.017	26.953	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.031	0.003	23.826	0.006	0.006	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.006	0.013	22.135	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.033	-0.031	18.377	0.000	0.000	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.015	-0.004	21.416	0.022	0.022	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.019	0.014	20.509	-0.026	-0.026	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.023	0.014	22.734	0.022	0.022	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.002	0.013	25.288	-0.015	-0.015	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.035	0.037	27.484	0.013	0.013	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.050	-0.010	29.473	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.050	-0.001	31.998	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.005	-0.002	36.045	0.001	0.001	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.032	0.016	37.109	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.028	-0.005	33.929	0.003	0.003	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.025	-0.035	29.562	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.060	-0.020	29.910	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.040	0.011	25.774	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.027	-0.011	21.235	0.014	0.014	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.024	-0.001	20.925	-0.028	-0.028	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.022	0.015	16.905	0.033	0.033	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.089	-0.027	19.897	-0.016	-0.016	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.059	0.018	20.933	0.011	0.011	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.004	0.022	22.699	0.001	0.001	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.700	0.810	22.456	0.172	0.172	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.039	0.023	26.102	0.011	0.011	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.031	0.020	29.134	0.007	0.007	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.012	0.000	30.806	0.006	0.006	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.011	0.005	30.695	0.001	0.001	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.007	-0.001	26.153	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.890	0.947	22.569	0.221	0.221	0.000	0.000	0.000	0.000
138	B	138	GLY	0	-0.029	-0.024	26.426	-0.009	-0.009	0.000	0.000	0.000	0.000
139	B	139	SER	0	0.014	-0.001	28.192	0.011	0.011	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.106	0.039	31.037	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	LEU	0	-0.044	0.008	31.036	0.006	0.006	0.000	0.000	0.000	0.000
142	B	142	ASN	0	-0.040	0.006	26.087	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.051	0.008	29.305	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.034	-0.006	31.860	0.004	0.004	0.000	0.000	0.000	0.000
145	B	145	CYS	0	0.006	0.001	34.780	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.045	0.010	36.371	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.069	-0.024	31.067	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.002	-0.014	30.123	0.002	0.002	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.006	-0.014	27.173	-0.012	-0.012	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.047	-0.042	23.725	0.013	0.013	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.066	0.023	21.802	-0.021	-0.021	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.036	-0.010	22.009	0.006	0.006	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.801	-0.900	21.763	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.024	0.011	22.349	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.836	-0.904	23.521	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.026	0.010	26.120	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.020	0.013	26.454	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.017	-0.007	26.822	0.006	0.006	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.047	0.018	27.783	-0.010	-0.010	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.018	0.025	27.471	0.005	0.005	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.012	-0.003	29.307	0.002	0.002	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.009	0.028	31.214	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.042	0.031	31.892	0.009	0.009	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.001	-0.005	34.152	0.006	0.006	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.001	0.005	36.513	0.004	0.004	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.783	-0.875	33.263	-0.125	-0.125	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.021	-0.011	35.300	0.006	0.006	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.015	-0.016	36.043	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.041	-0.016	33.755	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.007	0.025	31.689	-0.007	-0.007	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.022	-0.013	29.639	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	172	HIS	0	0.037	0.051	28.177	0.019	0.019	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.022	0.006	32.169	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.025	-0.010	34.389	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.022	-0.001	35.234	0.002	0.002	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.691	-0.817	33.645	-0.050	-0.050	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.017	-0.021	32.903	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.900	-0.917	36.205	-0.026	-0.026	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.017	0.011	38.387	0.002	0.002	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.005	-0.014	38.008	0.002	0.002	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.047	0.009	37.111	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.045	0.003	31.449	0.005	0.005	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.039	0.006	34.933	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.070	-0.020	36.363	0.003	0.003	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.015	-0.012	34.902	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.009	-0.005	40.354	0.004	0.004	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.735	-0.788	42.325	-0.051	-0.051	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.906	0.954	43.692	0.046	0.046	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.014	-0.007	44.768	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.026	-0.023	45.680	0.004	0.004	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.015	-0.002	44.896	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.017	0.013	41.093	0.002	0.002	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.003	-0.008	39.126	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.013	0.019	34.094	0.003	0.003	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.018	0.013	36.045	0.001	0.001	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.027	-0.019	34.139	-0.005	-0.005	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.783	-0.892	27.914	-0.130	-0.130	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.047	-0.039	28.553	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.036	-0.021	22.221	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.013	0.002	21.822	0.017	0.017	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.010	-0.034	21.266	-0.020	-0.020	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.030	0.011	20.739	-0.009	-0.009	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.002	-0.003	18.055	0.024	0.024	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.007	0.024	16.446	-0.031	-0.031	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.019	-0.012	16.106	-0.027	-0.027	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.012	0.014	15.146	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.007	0.005	10.912	0.023	0.023	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.013	0.007	11.330	-0.090	-0.090	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.013	-0.038	12.056	-0.032	-0.032	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.031	0.015	8.506	0.039	0.039	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.012	-0.007	7.354	-0.161	-0.161	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.020	-0.003	7.975	-0.140	-0.140	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.048	-0.017	6.660	-0.027	-0.027	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.081	-0.051	2.636	-2.800	-1.077	0.776	-1.092	-1.407	-0.013
215	B	215	GLY	0	-0.021	-0.002	4.226	-0.962	-0.828	-0.001	-0.026	-0.107	0.000
216	B	216	ASP	-1	-0.883	-0.941	6.563	-0.437	-0.437	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.988	0.963	8.798	0.054	0.054	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.047	-0.031	12.108	0.087	0.087	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.030	0.019	11.872	0.036	0.036	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.010	0.024	13.883	0.016	0.016	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.010	-0.014	17.418	0.020	0.020	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.919	0.951	21.094	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.046	-0.016	23.630	0.012	0.012	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.045	0.017	24.293	0.002	0.002	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.045	-0.020	26.202	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.024	-0.007	28.847	0.003	0.003	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.066	0.016	27.980	-0.005	-0.005	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.007	0.002	30.259	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.822	-0.901	31.793	-0.034	-0.034	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.054	-0.024	23.902	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.045	0.015	29.152	-0.013	-0.013	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.017	-0.005	30.757	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.046	-0.020	28.835	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.035	0.010	27.269	-0.005	-0.005	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.028	0.013	28.558	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.909	0.963	31.559	0.064	0.064	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.019	-0.010	27.511	0.001	0.001	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.019	0.002	28.312	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.004	-0.001	21.774	-0.016	-0.016	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.813	-0.872	26.400	-0.077	-0.077	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.027	-0.005	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.025	-0.010	23.616	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.049	0.007	27.495	0.008	0.008	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.005	-0.031	27.696	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.851	-0.913	27.921	-0.015	-0.015	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.010	0.008	24.130	0.001	0.001	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.027	-0.014	23.288	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.837	-0.918	23.609	0.016	0.016	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.058	-0.034	20.824	0.010	0.010	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.039	-0.020	18.015	0.007	0.007	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.034	0.030	19.117	0.011	0.011	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.016	-0.025	17.916	0.012	0.012	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.034	0.030	13.055	0.023	0.023	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.058	-0.016	15.789	0.009	0.009	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.016	-0.020	18.543	0.008	0.008	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.007	0.005	10.767	-0.066	-0.066	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.045	-0.044	12.270	0.020	0.020	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.024	-0.002	14.735	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.008	0.015	14.793	-0.015	-0.015	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.030	0.037	18.677	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.075	0.036	20.861	-0.014	-0.014	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.001	-0.013	21.945	-0.015	-0.015	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.889	-0.926	20.917	-0.017	-0.017	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.077	0.039	14.717	-0.021	-0.021	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.089	-0.046	19.935	-0.020	-0.020	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.022	-0.002	22.860	-0.009	-0.009	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.031	0.009	18.870	0.003	0.003	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.015	-0.011	19.588	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.890	0.943	21.246	0.052	0.052	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.899	-0.934	22.368	-0.087	-0.087	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.001	-0.004	17.429	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.062	-0.015	21.808	-0.006	-0.006	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.061	-0.032	24.621	0.007	0.007	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.053	-0.029	24.629	0.008	0.008	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.022	0.033	22.806	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.010	-0.015	15.659	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.050	-0.027	19.096	-0.004	-0.004	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.030	0.016	19.901	0.008	0.008	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.872	0.959	13.428	0.194	0.194	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.007	-0.002	11.367	0.008	0.008	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.009	0.002	10.970	0.023	0.023	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.003	-0.006	6.063	-0.070	-0.070	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.035	-0.006	8.169	-0.158	-0.158	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.036	-0.012	9.651	0.117	0.117	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.040	0.002	12.956	0.030	0.030	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.036	-0.013	16.084	0.052	0.052	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.008	0.007	15.837	-0.056	-0.056	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.756	-0.855	14.015	-0.377	-0.377	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.724	-0.809	16.286	-0.195	-0.195	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.767	-0.861	17.409	-0.188	-0.188	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.004	-0.002	11.238	-0.010	-0.010	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.003	0.001	15.596	0.024	0.024	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.052	-0.001	15.650	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.016	0.012	15.468	0.030	0.030	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.698	-0.802	14.250	-0.110	-0.110	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.008	0.004	10.313	-0.002	-0.002	0.000	0.000	0.000	0.000
297	B	297	VAL	0	-0.008	-0.004	11.045	0.090	0.090	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.825	0.912	13.216	0.094	0.094	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.075	-0.037	7.950	-0.159	-0.159	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.084	-0.054	6.452	0.108	0.108	0.000	0.000	0.000	0.000
301	B	301	SER	-1	-0.888	-0.914	8.407	0.512	0.512	0.000	0.000	0.000	0.000
302	B	601	HOH	0	-0.016	-0.024	19.703	-0.005	-0.005	0.000	0.000	0.000	0.000
303	B	603	HOH	0	-0.022	-0.033	33.279	0.000	0.000	0.000	0.000	0.000	0.000
304	B	604	HOH	0	-0.057	-0.054	31.223	-0.001	-0.001	0.000	0.000	0.000	0.000
305	B	605	HOH	0	0.022	0.008	41.940	0.000	0.000	0.000	0.000	0.000	0.000
306	B	606	HOH	0	-0.022	-0.028	16.401	-0.007	-0.007	0.000	0.000	0.000	0.000
307	B	607	HOH	0	-0.020	-0.032	39.795	0.001	0.001	0.000	0.000	0.000	0.000
308	B	611	HOH	0	-0.050	-0.042	42.236	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	613	HOH	0	-0.059	-0.043	38.409	0.001	0.001	0.000	0.000	0.000	0.000
310	B	615	HOH	0	-0.044	-0.046	41.836	0.000	0.000	0.000	0.000	0.000	0.000
311	B	618	HOH	0	-0.055	-0.051	18.905	0.004	0.004	0.000	0.000	0.000	0.000
312	B	620	HOH	0	-0.023	-0.030	30.678	0.002	0.002	0.000	0.000	0.000	0.000
313	B	621	HOH	0	-0.016	-0.016	18.647	0.006	0.006	0.000	0.000	0.000	0.000
314	B	622	HOH	0	-0.031	-0.037	32.750	0.000	0.000	0.000	0.000	0.000	0.000
315	B	627	HOH	0	0.001	0.005	39.913	0.000	0.000	0.000	0.000	0.000	0.000
316	B	631	HOH	0	-0.059	-0.041	36.670	0.000	0.000	0.000	0.000	0.000	0.000
317	B	632	HOH	0	-0.015	-0.017	34.941	0.000	0.000	0.000	0.000	0.000	0.000
318	B	636	HOH	0	-0.022	-0.026	23.658	0.003	0.003	0.000	0.000	0.000	0.000
319	B	639	HOH	0	-0.063	-0.047	25.525	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	640	HOH	0	-0.019	-0.024	19.435	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	652	HOH	0	-0.031	-0.032	33.162	0.001	0.001	0.000	0.000	0.000	0.000
322	B	653	HOH	0	-0.038	-0.030	30.180	0.001	0.001	0.000	0.000	0.000	0.000
323	B	655	HOH	0	0.025	0.013	35.061	0.000	0.000	0.000	0.000	0.000	0.000
324	B	656	HOH	0	-0.008	-0.036	15.889	-0.004	-0.004	0.000	0.000	0.000	0.000
325	B	660	HOH	0	-0.003	-0.034	43.828	0.000	0.000	0.000	0.000	0.000	0.000
326	B	664	HOH	0	0.009	0.006	29.592	0.002	0.002	0.000	0.000	0.000	0.000
327	B	668	HOH	0	-0.053	-0.043	21.211	0.008	0.008	0.000	0.000	0.000	0.000
328	B	669	HOH	0	-0.008	-0.013	48.070	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	672	HOH	0	-0.003	-0.009	26.551	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	674	HOH	0	-0.025	-0.025	20.941	0.001	0.001	0.000	0.000	0.000	0.000
331	B	686	HOH	0	-0.032	-0.034	29.121	-0.003	-0.003	0.000	0.000	0.000	0.000
332	B	695	HOH	0	0.006	-0.001	25.097	-0.005	-0.005	0.000	0.000	0.000	0.000
333	B	703	HOH	0	-0.073	-0.068	34.301	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	704	HOH	0	-0.007	-0.004	14.466	-0.028	-0.028	0.000	0.000	0.000	0.000

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