FMO DATABASE

FMODB ID: 6397Z

Calculation Name: 7NUK-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-[2-chloranylethanoyl(propyl)amino]-~{n}-(2-methoxyphenyl)ethanamide

ligand 3-letter code: USH

PDB ID: 7NUK

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	351
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4470643.516209
FMO2-HF: Nuclear repulsion	4345533.652618
FMO2-HF: Total energy	-125109.863591
FMO2-MP2: Total energy	-125461.7134

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.
-5.748	-1.862	0.209	-2.166	-1.929	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 : 0.009 / 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	A	3	PHE	0	0.000	-0.008	3.850	-3.500	-1.185	-0.009	-1.353	-0.952	0.007
4	A	4	ARG	1	0.941	0.960	6.701	1.364	1.364	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.881	0.942	9.982	0.321	0.321	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	-0.001	7.776	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.022	12.956	0.060	0.060	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.001	15.082	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	0.011	15.732	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.034	-0.007	18.175	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.033	21.616	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.896	0.943	20.900	0.316	0.316	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.026	24.642	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.790	-0.861	23.471	-0.262	-0.262	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.026	0.008	27.543	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.023	29.759	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.024	0.017	29.657	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.008	32.536	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.008	0.000	36.221	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.011	38.610	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.010	41.327	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.024	44.428	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	0.008	47.452	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.017	48.079	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.040	0.001	43.338	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	-0.002	39.917	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.009	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.029	-0.021	33.974	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.038	0.010	36.015	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.012	30.636	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.019	34.421	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.017	0.012	31.502	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.763	-0.869	35.569	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.837	-0.901	38.204	-0.086	-0.086	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	-0.005	39.722	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.023	-0.015	38.045	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.019	-0.017	36.079	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.047	0.016	37.053	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.032	0.017	37.117	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.909	39.707	0.083	0.083	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.047	-0.051	39.279	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.030	0.013	42.258	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.051	-0.025	44.005	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.084	-0.025	46.830	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.019	-0.010	47.538	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.031	-0.019	47.816	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.943	-0.961	49.415	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.771	-0.844	50.571	-0.058	-0.058	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.023	-0.010	43.976	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.008	0.007	48.438	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.071	-0.054	50.901	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.044	48.030	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.029	0.012	51.305	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.015	-0.014	45.648	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.899	-0.954	50.486	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.886	-0.919	52.644	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.043	-0.005	50.951	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.026	48.863	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	-0.002	52.050	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.784	0.882	55.293	0.050	0.050	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.842	0.940	50.900	0.065	0.065	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.004	53.855	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	-0.003	50.816	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.036	0.004	50.184	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.047	0.007	51.589	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.045	0.024	46.042	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.005	46.062	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.051	0.021	40.749	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.041	-0.021	40.425	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.047	0.033	37.483	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.024	0.008	36.771	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.051	-0.035	37.428	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.000	0.010	40.622	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.028	0.023	42.092	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	-0.001	39.760	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.851	0.907	44.337	0.066	0.066	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.039	0.024	45.412	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.100	-0.065	47.652	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.005	48.809	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.022	-0.003	47.124	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.005	0.007	46.354	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.010	-0.003	45.171	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.025	40.473	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.001	0.016	41.048	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	-0.014	40.341	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.013	37.332	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	-0.025	40.712	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.946	40.841	0.088	0.088	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.018	0.004	42.330	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.916	42.878	0.075	0.075	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.008	-0.008	41.676	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.830	-0.898	44.983	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.011	41.463	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.015	-0.004	39.825	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	-0.005	33.283	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.002	0.006	35.964	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.813	0.904	30.919	0.138	0.138	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.007	0.000	30.785	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.062	-0.006	27.512	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.886	0.929	27.006	0.174	0.174	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.089	-0.068	27.998	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.950	0.972	26.878	0.198	0.198	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.005	0.010	29.945	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.014	27.311	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.805	0.893	30.531	0.119	0.119	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.024	-0.005	25.535	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.048	0.018	27.368	0.016	0.016	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.000	26.767	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.004	23.841	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.016	0.024	22.046	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.007	-0.024	17.893	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.007	20.982	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.016	18.784	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.007	21.051	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.007	23.238	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.011	0.013	25.188	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.002	27.586	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.016	29.842	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.012	0.000	33.984	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.011	34.566	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.018	-0.001	31.613	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.018	-0.036	27.188	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.022	27.663	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.015	0.006	23.604	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.007	19.088	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.019	-0.003	19.106	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.024	0.019	16.286	0.033	0.033	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	0.000	19.021	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.034	0.029	21.121	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.001	0.040	22.775	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.717	0.831	23.115	0.176	0.176	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.004	26.651	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.010	0.027	29.638	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.010	30.918	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	0.000	30.779	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.006	26.316	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.880	0.927	24.649	0.170	0.170	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.043	0.030	24.955	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.041	-0.033	25.843	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.066	-0.039	27.733	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.075	0.052	30.891	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.021	-0.004	34.015	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.050	0.019	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.008	0.005	31.978	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.053	0.000	33.055	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.062	0.014	34.632	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.042	-0.023	29.130	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.007	27.607	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.008	-0.016	25.401	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.029	21.075	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	0.012	20.531	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.013	19.285	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.898	-0.948	19.391	-0.278	-0.278	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.021	0.004	19.882	0.030	0.030	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.802	-0.897	20.846	-0.205	-0.205	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.069	-0.021	23.620	0.015	0.015	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.023	0.017	24.055	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.038	-0.024	24.655	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.077	0.030	25.789	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.012	0.009	26.107	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.014	0.030	28.050	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.035	29.848	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.026	0.017	31.162	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.006	0.006	32.974	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.006	0.015	35.683	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.848	-0.897	34.017	-0.129	-0.129	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.010	0.000	34.826	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.025	-0.006	36.608	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.015	34.308	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.021	33.217	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.006	29.642	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.037	-0.032	29.985	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.017	31.865	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	-0.003	33.516	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.004	34.360	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.851	32.573	-0.133	-0.133	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.021	31.091	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.883	-0.898	34.610	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.010	37.108	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.042	-0.041	37.390	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.045	0.011	36.374	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.002	30.539	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.014	34.525	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.085	-0.030	36.245	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.014	34.774	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.007	-0.002	40.203	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.723	-0.785	41.496	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.941	0.984	42.990	0.068	0.068	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	0.006	44.644	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.018	-0.022	45.293	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.011	0.005	44.832	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.006	-0.001	41.073	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.016	-0.003	39.231	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.022	0.022	34.143	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.017	36.222	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.019	-0.026	34.336	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.824	-0.902	28.624	-0.141	-0.141	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.030	-0.044	29.419	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.012	23.326	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.036	-0.011	22.365	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.024	21.917	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.035	0.014	20.510	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	0.006	18.212	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.021	17.048	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.006	16.864	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.013	0.006	15.018	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.001	12.543	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	0.000	12.021	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.025	-0.043	12.067	0.018	0.018	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.021	0.012	8.695	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	0.005	7.373	-0.191	-0.191	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.033	-0.006	7.913	0.111	0.111	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.017	5.471	0.156	0.156	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.081	-0.047	2.939	-2.697	-1.139	0.219	-0.812	-0.966	-0.006
215	A	215	GLY	0	-0.010	0.005	4.411	1.168	1.181	-0.001	-0.001	-0.011	0.000
216	A	216	ASP	-1	-0.860	-0.937	7.155	0.457	0.457	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.976	0.959	9.732	-0.251	-0.251	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.050	-0.020	12.733	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.044	0.018	12.488	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.026	13.920	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.007	0.000	17.919	0.015	0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.935	0.966	21.568	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.018	24.107	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.016	24.215	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.047	-0.027	26.313	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.016	0.005	28.690	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.031	28.243	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	-0.001	30.336	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.887	30.932	-0.022	-0.022	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.060	0.019	24.775	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.018	-0.025	29.366	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	-0.001	31.207	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.030	-0.014	28.448	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	-0.005	28.430	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.029	0.006	29.431	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.959	32.337	0.027	0.027	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.003	0.002	28.436	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.002	0.011	29.288	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.005	0.008	22.764	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.891	27.070	-0.102	-0.102	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.010	0.002	28.247	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.030	-0.004	23.767	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	0.000	27.667	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.030	27.522	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.894	27.488	-0.138	-0.138	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.029	0.019	23.951	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.005	22.767	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.842	-0.915	22.797	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.041	-0.019	20.139	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.019	17.662	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.026	18.457	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.034	-0.038	16.397	0.012	0.012	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.001	0.010	12.105	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.009	14.967	0.020	0.020	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.001	-0.004	17.763	0.027	0.027	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.018	9.946	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.034	11.229	0.028	0.028	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.008	0.007	13.777	0.038	0.038	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.020	0.004	14.260	0.022	0.022	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.054	17.952	-0.032	-0.032	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.038	0.021	20.444	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.006	21.501	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.798	-0.892	20.593	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.012	0.008	14.434	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.035	19.659	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.014	22.868	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.025	-0.035	19.019	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.019	0.005	20.366	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.860	0.918	21.703	0.017	0.017	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.856	-0.935	23.293	0.010	0.010	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.020	-0.005	18.041	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.037	-0.011	22.638	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.144	-0.063	25.587	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.055	25.537	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.031	0.041	24.471	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.029	-0.020	17.006	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.024	-0.011	20.766	0.016	0.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	-0.002	22.185	0.015	0.015	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.885	0.966	16.771	-0.126	-0.126	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.029	-0.021	14.718	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.011	0.005	12.284	0.050	0.050	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.004	0.003	7.104	-0.058	-0.058	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	-0.002	10.373	-0.103	-0.103	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.011	0.002	12.661	-0.060	-0.060	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.037	-0.009	15.755	0.035	0.035	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.003	18.780	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.018	0.005	17.829	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.770	-0.868	14.863	-0.343	-0.343	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.706	-0.809	17.581	-0.207	-0.207	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.745	-0.828	18.196	-0.253	-0.253	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.008	11.630	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.019	-0.002	15.775	0.029	0.029	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.061	0.008	15.128	-0.063	-0.063	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.016	0.013	14.572	-0.042	-0.042	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.710	-0.785	13.674	-0.555	-0.555	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.001	0.006	9.759	-0.167	-0.167	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.007	0.000	9.562	-0.196	-0.196	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.887	0.927	10.493	0.511	0.511	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	-0.006	6.667	-0.296	-0.296	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.029	5.757	-0.719	-0.719	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.054	-0.038	6.799	0.431	0.431	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.026	0.015	8.295	0.112	0.112	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.028	-0.013	8.772	0.133	0.133	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.007	-0.008	12.450	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.931	-0.967	14.281	-0.315	-0.315	0.000	0.000	0.000	0.000
306	A	701	HOH	0	-0.029	-0.026	24.898	0.002	0.002	0.000	0.000	0.000	0.000
307	A	702	HOH	0	-0.026	-0.027	38.822	0.002	0.002	0.000	0.000	0.000	0.000
308	A	703	HOH	0	-0.027	-0.011	11.896	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	705	HOH	0	-0.016	-0.031	17.676	0.004	0.004	0.000	0.000	0.000	0.000
310	A	706	HOH	0	-0.065	-0.056	20.891	0.002	0.002	0.000	0.000	0.000	0.000
311	A	707	HOH	0	-0.041	-0.040	40.686	0.000	0.000	0.000	0.000	0.000	0.000
312	A	708	HOH	0	-0.047	-0.046	26.663	0.008	0.008	0.000	0.000	0.000	0.000
313	A	709	HOH	0	-0.031	-0.032	31.068	0.004	0.004	0.000	0.000	0.000	0.000
314	A	710	HOH	0	-0.013	-0.017	35.054	0.002	0.002	0.000	0.000	0.000	0.000
315	A	711	HOH	0	-0.036	-0.023	18.533	-0.019	-0.019	0.000	0.000	0.000	0.000
316	A	712	HOH	0	-0.013	-0.010	37.834	0.001	0.001	0.000	0.000	0.000	0.000
317	A	714	HOH	0	-0.039	-0.050	23.998	0.006	0.006	0.000	0.000	0.000	0.000
318	A	715	HOH	0	-0.049	-0.047	19.771	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	716	HOH	0	-0.061	-0.058	28.616	0.001	0.001	0.000	0.000	0.000	0.000
320	A	717	HOH	0	-0.032	-0.020	27.868	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	718	HOH	0	-0.023	-0.033	32.904	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	720	HOH	0	-0.027	-0.037	15.977	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	721	HOH	0	-0.016	-0.040	16.446	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	722	HOH	0	-0.053	-0.046	28.373	0.000	0.000	0.000	0.000	0.000	0.000
325	A	723	HOH	0	-0.020	-0.025	20.740	0.016	0.016	0.000	0.000	0.000	0.000
326	A	725	HOH	0	0.025	0.017	38.967	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	726	HOH	0	0.004	-0.004	13.759	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	727	HOH	0	-0.037	-0.039	54.549	0.000	0.000	0.000	0.000	0.000	0.000
329	A	729	HOH	0	-0.028	-0.029	31.596	0.004	0.004	0.000	0.000	0.000	0.000
330	A	731	HOH	0	-0.003	-0.004	32.497	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	733	HOH	0	0.030	0.018	32.660	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	734	HOH	0	-0.004	-0.009	39.034	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	735	HOH	0	0.031	0.020	49.603	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	736	HOH	0	-0.009	-0.011	51.199	0.000	0.000	0.000	0.000	0.000	0.000
335	A	737	HOH	0	0.031	0.016	34.728	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	738	HOH	0	-0.001	-0.003	20.826	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	739	HOH	0	-0.024	-0.024	45.760	0.001	0.001	0.000	0.000	0.000	0.000
338	A	740	HOH	0	0.018	0.010	26.328	0.003	0.003	0.000	0.000	0.000	0.000
339	A	741	HOH	0	-0.009	-0.012	45.289	0.000	0.000	0.000	0.000	0.000	0.000
340	A	742	HOH	0	-0.013	-0.009	15.827	0.024	0.024	0.000	0.000	0.000	0.000
341	A	743	HOH	0	-0.006	-0.035	43.218	0.001	0.001	0.000	0.000	0.000	0.000
342	A	744	HOH	0	-0.009	-0.026	34.058	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	745	HOH	0	-0.001	-0.008	25.463	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	746	HOH	0	0.005	-0.004	18.197	0.015	0.015	0.000	0.000	0.000	0.000
345	A	747	HOH	0	-0.036	-0.023	39.513	0.001	0.001	0.000	0.000	0.000	0.000
346	A	748	HOH	0	-0.047	-0.041	34.394	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	749	HOH	0	-0.002	-0.012	50.754	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	750	HOH	0	0.018	-0.006	37.807	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	751	HOH	0	-0.048	-0.023	8.998	0.109	0.109	0.000	0.000	0.000	0.000
350	A	752	HOH	0	0.021	0.006	32.739	0.002	0.002	0.000	0.000	0.000	0.000
351	A	753	HOH	0	-0.009	-0.014	27.241	-0.005	-0.005	0.000	0.000	0.000	0.000

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