FMO DATABASE

FMODB ID: JM569

Calculation Name: 7KFI-A-Xray89

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether

ligand 3-letter code: PEG

PDB ID: 7KFI

Chain ID: A

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	340
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4382568.397924
FMO2-HF: Nuclear repulsion	4258410.88492
FMO2-HF: Total energy	-124157.513004
FMO2-MP2: Total energy	-124505.630177

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:-2:GLY )

Summations of interaction energy for fragment #1(A:-2:GLY )

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.
-5.026	-1.017	3.267	-3.594	-3.684	-0.013

Interaction energy analysis for fragmet #1(A:-2:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.014

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	0	MET	0	-0.014	0.006	3.875	0.245	1.897	-0.005	-0.913	-0.734	0.002
4	A	1	SER	0	0.002	-0.001	2.230	-1.070	-0.489	3.048	-1.681	-1.949	-0.008
5	A	2	GLY	0	-0.019	-0.004	4.271	0.341	0.415	0.000	-0.044	-0.030	0.000
6	A	3	PHE	0	-0.014	-0.002	7.601	0.353	0.353	0.000	0.000	0.000	0.000
7	A	4	ARG	1	0.937	0.968	9.313	1.013	1.013	0.000	0.000	0.000	0.000
8	A	5	LYS	1	0.838	0.916	12.989	0.472	0.472	0.000	0.000	0.000	0.000
9	A	6	MET	0	-0.029	-0.012	14.038	0.048	0.048	0.000	0.000	0.000	0.000
10	A	7	ALA	0	0.017	0.024	17.753	0.018	0.018	0.000	0.000	0.000	0.000
11	A	8	PHE	0	0.033	0.001	20.757	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	9	PRO	0	-0.009	-0.016	21.499	0.023	0.023	0.000	0.000	0.000	0.000
13	A	10	SER	0	0.015	-0.022	24.277	0.007	0.007	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.010	0.019	27.761	0.019	0.019	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.819	0.904	28.289	0.239	0.239	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.053	0.035	30.120	0.014	0.014	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.802	-0.872	29.809	-0.211	-0.211	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.074	-0.021	33.796	0.012	0.012	0.000	0.000	0.000	0.000
19	A	16	CYS	0	-0.037	-0.020	35.300	0.011	0.011	0.000	0.000	0.000	0.000
20	A	17	MET	0	-0.037	0.026	35.545	0.002	0.002	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.013	-0.006	38.431	0.005	0.005	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.008	0.006	41.936	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.022	-0.019	44.339	0.004	0.004	0.000	0.000	0.000	0.000
24	A	21	THR	0	0.034	0.022	46.887	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	22	CYS	0	-0.030	0.002	49.951	0.004	0.004	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.011	0.008	52.769	0.000	0.000	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.019	-0.023	52.966	0.000	0.000	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.031	0.000	48.313	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.010	-0.021	45.508	0.002	0.002	0.000	0.000	0.000	0.000
30	A	27	LEU	0	-0.032	-0.010	42.939	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	28	ASN	0	-0.076	-0.042	39.183	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	GLY	0	0.045	0.014	41.299	0.002	0.002	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.006	-0.002	35.891	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	31	TRP	0	-0.036	-0.025	39.730	0.005	0.005	0.000	0.000	0.000	0.000
35	A	32	LEU	0	0.018	0.014	36.547	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.805	-0.890	40.655	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	34	ASP	-1	-0.897	-0.947	43.206	-0.089	-0.089	0.000	0.000	0.000	0.000
38	A	35	VAL	0	-0.019	-0.005	44.497	0.005	0.005	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.005	-0.007	43.607	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	37	TYR	0	-0.055	-0.037	41.042	0.005	0.005	0.000	0.000	0.000	0.000
41	A	38	CYS	0	0.021	0.000	42.074	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.030	0.023	41.420	0.003	0.003	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.838	0.896	44.022	0.091	0.091	0.000	0.000	0.000	0.000
44	A	41	HIS	0	-0.029	-0.042	43.200	0.007	0.007	0.000	0.000	0.000	0.000
45	A	42	VAL	0	0.039	0.018	47.109	0.002	0.002	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.078	-0.048	48.652	0.003	0.003	0.000	0.000	0.000	0.000
47	A	44	CYS	0	-0.100	-0.021	50.516	0.004	0.004	0.000	0.000	0.000	0.000
48	A	45	THR	0	0.040	0.003	51.555	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	SER	0	0.017	-0.023	51.152	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.953	-0.970	52.158	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.816	-0.887	53.847	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	49	MET	0	0.016	0.012	46.818	0.000	0.000	0.000	0.000	0.000	0.000
53	A	50	LEU	0	-0.029	0.015	50.744	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	51	ASN	0	-0.005	-0.005	52.724	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	52	PRO	0	0.043	0.060	50.921	0.003	0.003	0.000	0.000	0.000	0.000
56	A	53	ASN	0	0.027	0.017	54.026	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.057	-0.022	48.746	0.001	0.001	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.799	-0.880	53.705	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.853	-0.883	56.559	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	57	LEU	0	0.016	-0.004	54.578	0.001	0.001	0.000	0.000	0.000	0.000
61	A	58	LEU	0	0.003	0.000	52.962	0.000	0.000	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.010	0.007	56.346	0.001	0.001	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.773	0.859	59.757	0.056	0.056	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.820	0.926	55.430	0.068	0.068	0.000	0.000	0.000	0.000
65	A	62	SER	0	0.015	-0.002	58.746	0.001	0.001	0.000	0.000	0.000	0.000
66	A	63	ASN	0	0.022	-0.002	55.919	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	64	HIS	0	-0.018	-0.013	55.843	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	65	ASN	0	-0.011	0.007	57.095	0.001	0.001	0.000	0.000	0.000	0.000
69	A	66	PHE	0	0.016	0.009	51.607	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	67	LEU	0	-0.005	0.008	51.015	0.001	0.001	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.031	0.013	46.538	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.013	-0.013	47.087	0.004	0.004	0.000	0.000	0.000	0.000
73	A	70	ALA	0	0.075	0.043	43.778	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.000	-0.003	43.442	0.003	0.003	0.000	0.000	0.000	0.000
75	A	72	ASN	0	-0.017	-0.020	44.155	0.002	0.002	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.032	-0.007	47.195	0.005	0.005	0.000	0.000	0.000	0.000
77	A	74	GLN	0	-0.019	-0.004	48.273	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.005	0.003	45.810	0.002	0.002	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.962	0.988	50.495	0.065	0.065	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.036	0.023	50.983	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	78	ILE	0	-0.092	-0.059	53.018	0.004	0.004	0.000	0.000	0.000	0.000
82	A	79	GLY	0	-0.020	-0.021	53.822	0.003	0.003	0.000	0.000	0.000	0.000
83	A	80	HIS	0	-0.022	-0.006	51.930	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	81	SER	0	-0.026	0.001	50.775	0.003	0.003	0.000	0.000	0.000	0.000
85	A	82	MET	0	0.006	0.028	49.271	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	83	GLN	0	-0.028	-0.012	43.963	0.002	0.002	0.000	0.000	0.000	0.000
87	A	84	ASN	0	-0.027	-0.011	44.507	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	CYS	0	-0.020	0.004	43.731	0.004	0.004	0.000	0.000	0.000	0.000
89	A	86	VAL	0	0.009	0.013	41.561	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.044	-0.016	44.856	0.006	0.006	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.902	0.950	44.700	0.095	0.095	0.000	0.000	0.000	0.000
92	A	89	LEU	0	-0.001	-0.013	47.234	0.006	0.006	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.948	0.989	48.097	0.073	0.073	0.000	0.000	0.000	0.000
94	A	91	VAL	0	-0.002	-0.016	47.221	0.003	0.003	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.889	-0.959	50.364	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.043	-0.012	47.240	0.002	0.002	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.028	0.006	45.216	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.034	-0.032	39.373	0.003	0.003	0.000	0.000	0.000	0.000
99	A	96	PRO	0	-0.003	0.006	41.738	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.902	0.957	37.118	0.131	0.131	0.000	0.000	0.000	0.000
101	A	98	THR	0	0.022	0.021	36.592	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.033	0.003	32.636	0.001	0.001	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.902	0.943	29.957	0.196	0.196	0.000	0.000	0.000	0.000
104	A	101	TYR	0	-0.039	-0.036	32.779	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.861	0.902	29.510	0.210	0.210	0.000	0.000	0.000	0.000
106	A	103	PHE	0	0.016	0.015	33.942	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.002	-0.002	30.186	0.004	0.004	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.827	0.899	33.608	0.134	0.134	0.000	0.000	0.000	0.000
109	A	106	ILE	0	-0.016	-0.009	28.633	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	107	GLN	0	0.002	-0.014	29.121	0.018	0.018	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.013	0.011	28.656	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.002	-0.009	25.201	0.002	0.002	0.000	0.000	0.000	0.000
113	A	110	GLN	0	-0.014	-0.006	23.655	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.009	-0.014	20.446	0.023	0.023	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.014	0.003	23.606	0.014	0.014	0.000	0.000	0.000	0.000
116	A	113	SER	0	0.038	0.021	23.459	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.001	0.007	25.642	0.025	0.025	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.007	0.011	28.292	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	116	ALA	0	0.024	0.021	30.486	0.016	0.016	0.000	0.000	0.000	0.000
120	A	117	CYS	0	-0.042	-0.011	32.561	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	118	TYR	0	0.036	0.014	34.834	0.004	0.004	0.000	0.000	0.000	0.000
122	A	119	ASN	0	0.006	0.001	39.156	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	GLY	0	0.052	0.025	40.285	0.004	0.004	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.068	-0.022	38.330	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	122	PRO	0	0.001	-0.022	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.066	-0.019	33.224	0.003	0.003	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.018	-0.002	29.104	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	125	VAL	0	-0.014	-0.005	24.470	0.010	0.010	0.000	0.000	0.000	0.000
129	A	126	TYR	0	-0.027	-0.003	23.982	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	127	GLN	0	0.042	0.019	19.671	0.044	0.044	0.000	0.000	0.000	0.000
131	A	128	CYS	0	-0.085	-0.026	22.794	0.009	0.009	0.000	0.000	0.000	0.000
132	A	129	ALA	0	0.053	0.018	22.847	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	130	MET	0	-0.025	0.019	24.742	0.019	0.019	0.000	0.000	0.000	0.000
134	A	131	ARG	1	0.723	0.835	23.660	0.249	0.249	0.000	0.000	0.000	0.000
135	A	132	PRO	0	0.039	0.011	27.382	0.009	0.009	0.000	0.000	0.000	0.000
136	A	133	ASN	0	-0.036	0.012	30.339	0.003	0.003	0.000	0.000	0.000	0.000
137	A	134	PHE	0	-0.026	-0.024	32.350	0.009	0.009	0.000	0.000	0.000	0.000
138	A	135	THR	0	-0.016	-0.011	32.472	0.003	0.003	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.037	0.012	29.400	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	137	LYS	1	0.958	0.982	25.521	0.256	0.256	0.000	0.000	0.000	0.000
141	A	138	GLY	0	0.052	0.033	28.517	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.030	-0.023	30.816	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	PHE	0	0.005	-0.011	31.845	0.006	0.006	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.022	0.004	34.544	0.008	0.008	0.000	0.000	0.000	0.000
145	A	142	ASN	0	-0.033	-0.035	37.004	0.010	0.010	0.000	0.000	0.000	0.000
146	A	143	GLY	0	0.062	0.046	40.147	0.005	0.005	0.000	0.000	0.000	0.000
147	A	144	SER	0	0.002	-0.001	36.076	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	145	CYS	0	0.007	0.023	37.730	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	146	GLY	0	0.061	0.013	39.257	0.003	0.003	0.000	0.000	0.000	0.000
150	A	147	SER	0	-0.063	-0.020	34.056	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	148	VAL	0	-0.004	-0.015	32.967	0.002	0.002	0.000	0.000	0.000	0.000
152	A	149	GLY	0	-0.020	-0.021	29.999	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	150	PHE	0	-0.029	-0.036	26.664	0.014	0.014	0.000	0.000	0.000	0.000
154	A	151	ASN	0	0.051	0.015	23.886	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.043	-0.014	24.330	0.028	0.028	0.000	0.000	0.000	0.000
156	A	153	ASP	-1	-0.811	-0.915	23.552	-0.314	-0.314	0.000	0.000	0.000	0.000
157	A	154	TYR	0	-0.012	-0.007	20.649	0.022	0.022	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.804	-0.914	25.400	-0.205	-0.205	0.000	0.000	0.000	0.000
159	A	156	CYM	-1	-0.920	-0.909	27.915	-0.168	-0.168	0.000	0.000	0.000	0.000
160	A	157	VAL	0	0.014	0.014	28.313	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	158	SER	0	-0.022	-0.003	28.535	0.025	0.025	0.000	0.000	0.000	0.000
162	A	159	PHE	0	0.053	0.018	29.975	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	160	CYS	0	0.003	0.015	29.874	0.006	0.006	0.000	0.000	0.000	0.000
164	A	161	TYR	0	-0.004	0.022	31.914	0.006	0.006	0.000	0.000	0.000	0.000
165	A	162	MET	0	0.021	0.031	33.771	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	163	HIS	0	-0.024	-0.035	35.251	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	164	HIS	0	-0.009	-0.001	36.914	0.012	0.012	0.000	0.000	0.000	0.000
168	A	165	MET	0	0.002	0.011	39.283	0.007	0.007	0.000	0.000	0.000	0.000
169	A	166	GLU	-1	-0.797	-0.882	38.157	-0.136	-0.136	0.000	0.000	0.000	0.000
170	A	167	LEU	0	-0.008	-0.003	37.469	0.008	0.008	0.000	0.000	0.000	0.000
171	A	168	PRO	0	-0.013	-0.027	39.386	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	169	THR	0	-0.045	-0.022	36.300	0.002	0.002	0.000	0.000	0.000	0.000
173	A	170	GLY	0	-0.002	0.008	35.630	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	171	VAL	0	-0.059	-0.017	32.371	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	172	HIS	0	0.003	0.010	33.544	0.011	0.011	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.051	0.021	34.662	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.029	0.003	36.798	0.003	0.003	0.000	0.000	0.000	0.000
178	A	175	THR	0	-0.025	-0.006	37.609	0.003	0.003	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.723	-0.828	36.069	-0.141	-0.141	0.000	0.000	0.000	0.000
180	A	177	LEU	0	-0.008	-0.013	35.403	0.006	0.006	0.000	0.000	0.000	0.000
181	A	178	GLU	-1	-0.915	-0.936	38.606	-0.107	-0.107	0.000	0.000	0.000	0.000
182	A	179	GLY	0	0.006	0.007	40.725	0.008	0.008	0.000	0.000	0.000	0.000
183	A	180	ASN	0	-0.025	-0.036	40.245	0.011	0.011	0.000	0.000	0.000	0.000
184	A	181	PHE	0	0.052	0.004	39.378	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	182	TYR	0	-0.075	-0.017	33.718	0.001	0.001	0.000	0.000	0.000	0.000
186	A	183	GLY	0	0.067	0.025	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	184	PRO	0	-0.068	-0.024	38.177	0.003	0.003	0.000	0.000	0.000	0.000
188	A	185	PHE	0	-0.024	-0.009	36.730	0.003	0.003	0.000	0.000	0.000	0.000
189	A	186	VAL	0	0.013	0.003	42.220	0.001	0.001	0.000	0.000	0.000	0.000
190	A	187	ASP	-1	-0.692	-0.751	44.550	-0.096	-0.096	0.000	0.000	0.000	0.000
191	A	188	ARG	1	0.861	0.919	45.708	0.077	0.077	0.000	0.000	0.000	0.000
192	A	189	GLN	0	0.041	0.021	45.272	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	190	THR	0	-0.006	-0.011	47.674	0.005	0.005	0.000	0.000	0.000	0.000
194	A	191	ALA	0	-0.045	-0.019	46.881	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	192	GLN	0	0.021	0.020	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.006	-0.011	41.103	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.019	0.022	35.852	0.001	0.001	0.000	0.000	0.000	0.000
198	A	195	GLY	0	0.021	0.016	37.459	0.005	0.005	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.009	-0.014	34.644	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	197	ASP	-1	-0.820	-0.905	28.982	-0.193	-0.193	0.000	0.000	0.000	0.000
201	A	198	THR	0	-0.047	-0.049	29.073	0.004	0.004	0.000	0.000	0.000	0.000
202	A	199	THR	0	-0.037	-0.019	22.670	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	200	ILE	0	-0.012	0.001	22.796	0.019	0.019	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.003	-0.040	21.916	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	202	VAL	0	0.023	0.007	20.978	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	203	ASN	0	-0.020	-0.023	18.874	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	204	VAL	0	0.003	0.020	17.126	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.017	-0.016	16.204	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	206	ALA	0	0.028	0.023	15.613	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	207	TRP	0	0.004	0.009	10.900	-0.138	-0.138	0.000	0.000	0.000	0.000
211	A	208	LEU	0	-0.004	-0.007	11.338	-0.123	-0.123	0.000	0.000	0.000	0.000
212	A	209	TYR	0	-0.003	-0.034	11.559	0.004	0.004	0.000	0.000	0.000	0.000
213	A	210	ALA	0	0.039	0.018	9.282	0.008	0.008	0.000	0.000	0.000	0.000
214	A	211	ALA	0	-0.003	0.000	7.274	-0.392	-0.392	0.000	0.000	0.000	0.000
215	A	212	VAL	0	-0.034	-0.010	6.984	0.105	0.105	0.000	0.000	0.000	0.000
216	A	213	ILE	0	-0.019	-0.005	6.094	0.312	0.312	0.000	0.000	0.000	0.000
217	A	214	ASN	0	-0.074	-0.038	2.964	-3.416	-2.336	0.213	-0.646	-0.648	-0.005
218	A	215	GLY	0	-0.005	0.006	3.476	0.234	0.856	0.011	-0.310	-0.323	-0.002
219	A	216	ASP	-1	-0.837	-0.897	6.211	-0.114	-0.114	0.000	0.000	0.000	0.000
220	A	217	ARG	1	0.978	0.960	7.698	-0.490	-0.490	0.000	0.000	0.000	0.000
221	A	218	TRP	0	-0.053	-0.036	11.278	0.001	0.001	0.000	0.000	0.000	0.000
222	A	219	PHE	0	0.018	0.009	10.910	0.014	0.014	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.020	0.001	13.453	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.020	-0.011	16.636	0.028	0.028	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.928	0.955	20.306	-0.096	-0.096	0.000	0.000	0.000	0.000
226	A	223	PHE	0	-0.067	-0.020	22.619	0.003	0.003	0.000	0.000	0.000	0.000
227	A	224	THR	0	0.081	0.031	23.324	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	225	THR	0	-0.020	-0.017	25.389	0.003	0.003	0.000	0.000	0.000	0.000
229	A	226	THR	0	0.007	-0.012	27.930	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	227	LEU	0	0.079	0.022	27.745	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	228	ASN	0	-0.017	-0.013	29.839	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.815	-0.879	30.977	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	230	PHE	0	-0.042	-0.022	23.732	0.000	0.000	0.000	0.000	0.000	0.000
234	A	231	ASN	0	0.026	0.007	28.597	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	232	LEU	0	-0.003	0.001	30.477	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	233	VAL	0	-0.051	-0.029	28.331	0.002	0.002	0.000	0.000	0.000	0.000
237	A	234	ALA	0	0.057	0.027	26.936	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	235	MET	0	0.021	0.011	28.247	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	236	LYS	1	0.876	0.951	31.451	0.057	0.057	0.000	0.000	0.000	0.000
240	A	237	TYR	0	-0.011	-0.007	27.251	0.006	0.006	0.000	0.000	0.000	0.000
241	A	238	ASN	0	-0.027	-0.004	28.306	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	239	TYR	0	0.014	0.002	21.739	-0.024	-0.024	0.000	0.000	0.000	0.000
243	A	240	GLU	-1	-0.855	-0.894	26.941	-0.139	-0.139	0.000	0.000	0.000	0.000
244	A	241	PRO	0	-0.023	-0.004	27.588	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.014	-0.006	23.773	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	243	THR	0	0.030	0.003	27.643	0.016	0.016	0.000	0.000	0.000	0.000
247	A	244	GLN	0	-0.004	-0.031	27.765	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.851	-0.912	27.727	-0.127	-0.127	0.000	0.000	0.000	0.000
249	A	246	HIS	0	-0.002	0.001	24.466	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	247	VAL	0	-0.022	-0.015	23.292	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	248	ASP	-1	-0.838	-0.920	23.228	-0.112	-0.112	0.000	0.000	0.000	0.000
252	A	249	ILE	0	-0.069	-0.036	20.986	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.024	-0.013	17.944	-0.027	-0.027	0.000	0.000	0.000	0.000
254	A	251	GLY	0	0.029	0.028	18.576	0.001	0.001	0.000	0.000	0.000	0.000
255	A	252	PRO	0	-0.016	-0.024	17.262	0.022	0.022	0.000	0.000	0.000	0.000
256	A	253	LEU	0	0.044	0.033	12.896	0.006	0.006	0.000	0.000	0.000	0.000
257	A	254	SER	0	-0.072	-0.033	14.800	0.039	0.039	0.000	0.000	0.000	0.000
258	A	255	ALA	0	-0.018	-0.023	17.276	0.040	0.040	0.000	0.000	0.000	0.000
259	A	256	GLN	0	-0.056	-0.038	10.611	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	257	THR	0	-0.034	-0.035	11.105	0.068	0.068	0.000	0.000	0.000	0.000
261	A	258	GLY	0	-0.013	0.007	13.492	0.070	0.070	0.000	0.000	0.000	0.000
262	A	259	ILE	0	-0.018	0.008	14.445	0.020	0.020	0.000	0.000	0.000	0.000
263	A	260	ALA	0	0.054	0.055	17.804	-0.042	-0.042	0.000	0.000	0.000	0.000
264	A	261	VAL	0	0.079	0.031	20.370	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	262	LEU	0	-0.012	-0.007	21.375	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	263	ASP	-1	-0.919	-0.937	20.113	0.025	0.025	0.000	0.000	0.000	0.000
267	A	264	MET	0	0.070	0.039	14.036	0.005	0.005	0.000	0.000	0.000	0.000
268	A	265	CYS	0	-0.075	-0.040	19.180	-0.016	-0.016	0.000	0.000	0.000	0.000
269	A	266	ALA	0	-0.015	0.002	22.252	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	267	SER	0	0.021	0.010	17.885	0.012	0.012	0.000	0.000	0.000	0.000
271	A	268	LEU	0	0.003	-0.001	19.201	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	269	LYS	1	0.876	0.933	20.485	0.050	0.050	0.000	0.000	0.000	0.000
273	A	270	GLU	-1	-0.795	-0.848	21.710	0.020	0.020	0.000	0.000	0.000	0.000
274	A	271	LEU	0	0.019	0.006	16.356	0.001	0.001	0.000	0.000	0.000	0.000
275	A	272	LEU	0	-0.058	-0.015	20.895	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	273	GLN	0	-0.064	-0.014	23.922	0.005	0.005	0.000	0.000	0.000	0.000
277	A	274	ASN	0	-0.032	-0.009	22.180	0.008	0.008	0.000	0.000	0.000	0.000
278	A	275	GLY	0	0.023	0.023	22.454	0.005	0.005	0.000	0.000	0.000	0.000
279	A	276	MET	0	-0.051	-0.026	14.826	0.020	0.020	0.000	0.000	0.000	0.000
280	A	277	ASN	0	-0.035	-0.020	19.631	0.000	0.000	0.000	0.000	0.000	0.000
281	A	278	GLY	0	0.024	0.005	19.369	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	279	ARG	1	0.879	0.944	15.203	0.009	0.009	0.000	0.000	0.000	0.000
283	A	280	THR	0	0.014	0.020	11.148	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	281	ILE	0	0.006	0.006	10.317	0.080	0.080	0.000	0.000	0.000	0.000
285	A	282	LEU	0	-0.002	-0.004	5.512	-0.076	-0.076	0.000	0.000	0.000	0.000
286	A	283	GLY	0	-0.007	0.004	7.829	-0.192	-0.192	0.000	0.000	0.000	0.000
287	A	284	SER	0	-0.020	0.001	9.851	0.150	0.150	0.000	0.000	0.000	0.000
288	A	285	ALA	0	0.028	-0.001	13.030	0.043	0.043	0.000	0.000	0.000	0.000
289	A	286	LEU	0	-0.022	-0.006	16.016	0.059	0.059	0.000	0.000	0.000	0.000
290	A	287	LEU	0	0.001	0.001	15.742	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	288	GLU	-1	-0.739	-0.850	14.850	-0.506	-0.506	0.000	0.000	0.000	0.000
292	A	289	ASP	-1	-0.755	-0.822	16.811	-0.305	-0.305	0.000	0.000	0.000	0.000
293	A	290	GLU	-1	-0.808	-0.901	18.693	-0.321	-0.321	0.000	0.000	0.000	0.000
294	A	291	PHE	0	-0.006	-0.002	12.695	-0.044	-0.044	0.000	0.000	0.000	0.000
295	A	292	THR	0	0.005	0.004	17.068	0.037	0.037	0.000	0.000	0.000	0.000
296	A	293	PRO	0	0.051	0.013	16.829	-0.060	-0.060	0.000	0.000	0.000	0.000
297	A	294	PHE	0	-0.055	-0.013	16.781	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	295	ASP	-1	-0.752	-0.846	15.483	-0.560	-0.560	0.000	0.000	0.000	0.000
299	A	296	VAL	0	-0.026	-0.015	11.312	-0.097	-0.097	0.000	0.000	0.000	0.000
300	A	297	VAL	0	-0.010	-0.018	12.112	-0.059	-0.059	0.000	0.000	0.000	0.000
301	A	298	ARG	1	0.893	0.959	13.755	0.387	0.387	0.000	0.000	0.000	0.000
302	A	299	GLN	0	-0.063	-0.038	10.084	0.066	0.066	0.000	0.000	0.000	0.000
303	A	300	CYS	0	-0.087	-0.030	8.424	-0.405	-0.405	0.000	0.000	0.000	0.000
304	A	301	SER	-1	-0.889	-0.917	9.874	-0.154	-0.154	0.000	0.000	0.000	0.000
305	A	501	HOH	0	0.010	0.002	20.217	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.051	-0.049	22.871	0.005	0.005	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.015	-0.031	18.536	0.015	0.015	0.000	0.000	0.000	0.000
308	A	512	HOH	0	-0.055	-0.054	34.343	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	515	HOH	0	-0.039	-0.030	28.447	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	519	HOH	0	-0.011	-0.016	31.452	0.004	0.004	0.000	0.000	0.000	0.000
311	A	523	HOH	0	-0.023	-0.029	18.501	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	529	HOH	0	0.004	-0.003	21.643	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	532	HOH	0	-0.016	-0.028	33.633	0.001	0.001	0.000	0.000	0.000	0.000
314	A	534	HOH	0	-0.019	-0.028	35.511	0.000	0.000	0.000	0.000	0.000	0.000
315	A	538	HOH	0	-0.013	-0.023	42.015	0.001	0.001	0.000	0.000	0.000	0.000
316	A	544	HOH	0	-0.025	-0.035	19.696	0.007	0.007	0.000	0.000	0.000	0.000
317	A	550	HOH	0	-0.021	-0.032	9.790	0.011	0.011	0.000	0.000	0.000	0.000
318	A	553	HOH	0	-0.039	-0.042	25.595	0.008	0.008	0.000	0.000	0.000	0.000
319	A	554	HOH	0	0.002	-0.005	51.196	0.000	0.000	0.000	0.000	0.000	0.000
320	A	557	HOH	0	-0.004	0.001	42.000	0.001	0.001	0.000	0.000	0.000	0.000
321	A	563	HOH	0	-0.024	-0.023	24.467	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	565	HOH	0	-0.045	-0.044	44.407	0.001	0.001	0.000	0.000	0.000	0.000
323	A	566	HOH	0	-0.069	-0.053	19.016	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	568	HOH	0	-0.027	-0.024	54.724	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	571	HOH	0	-0.028	-0.033	34.922	0.004	0.004	0.000	0.000	0.000	0.000
326	A	580	HOH	0	-0.013	-0.037	16.711	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	586	HOH	0	-0.065	-0.048	29.397	0.001	0.001	0.000	0.000	0.000	0.000
328	A	588	HOH	0	-0.023	-0.030	51.202	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	602	HOH	0	0.001	-0.008	43.910	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	605	HOH	0	-0.007	-0.008	28.604	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	609	HOH	0	-0.008	-0.045	45.857	0.000	0.000	0.000	0.000	0.000	0.000
332	A	621	HOH	0	0.003	0.003	18.189	0.020	0.020	0.000	0.000	0.000	0.000
333	A	623	HOH	0	-0.032	-0.024	51.657	0.001	0.001	0.000	0.000	0.000	0.000
334	A	632	HOH	0	0.007	0.002	25.555	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	634	HOH	0	0.025	0.010	21.102	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	638	HOH	0	0.000	-0.003	44.087	0.000	0.000	0.000	0.000	0.000	0.000
337	A	641	HOH	0	-0.019	-0.025	17.696	-0.027	-0.027	0.000	0.000	0.000	0.000
338	A	642	HOH	0	-0.006	-0.003	28.163	0.004	0.004	0.000	0.000	0.000	0.000
339	A	645	HOH	0	-0.021	-0.039	48.221	0.001	0.001	0.000	0.000	0.000	0.000
340	A	662	HOH	0	-0.028	-0.033	53.687	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLY )