FMO DATABASE

FMODB ID: 8JYMY

Calculation Name: 7KX5-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-([1,1'-biphenyl]-4-yl)-n-[(1r)-2-oxo-2-{[(1s)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide

ligand 3-letter code: X7V

PDB ID: 7KX5

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	312
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4429984.368757
FMO2-HF: Nuclear repulsion	4306984.092041
FMO2-HF: Total energy	-123000.276716
FMO2-MP2: Total energy	-123348.029171

3D Structure

Snapshot

Ligand structure

X7V

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.
-150.290	-114.011	100.975	-36.456	-100.798	-0.069

Interactive mode: IFIE and PIEDA for fragment #312(A:401:X7V )

Summations of interaction energy for fragment #312(A:401:X7V )

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.
-150.29	-114.011	100.975	-36.456	-100.798	0.069

Interaction energy analysis for fragmet #312(A:401:X7V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.055

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].
1	A	1	SER	0	-0.001	-0.009	33.190	-0.010	-0.010	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.066	-0.029	29.910	0.011	0.011	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.015	-0.003	24.257	0.011	0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.961	0.985	22.240	-0.345	-0.345	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.930	0.964	16.429	-0.506	-0.506	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	0.001	18.863	0.041	0.041	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.014	0.012	16.682	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.019	18.623	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.007	19.512	0.056	0.056	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.018	17.127	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.030	0.038	18.966	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.842	0.902	21.578	-0.531	-0.531	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.022	16.000	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.813	-0.900	16.814	0.957	0.957	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.074	-0.028	17.024	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.009	17.336	-0.110	-0.110	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.002	11.459	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	0.003	12.066	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.017	-0.006	8.180	0.340	0.340	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.014	7.711	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.034	0.027	6.618	-0.405	-0.405	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.072	-0.022	7.236	0.211	0.211	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.014	0.006	7.702	-0.249	-0.249	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.005	-0.011	7.436	0.104	0.104	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.009	2.619	-0.418	0.146	0.522	-0.229	-0.857	0.000
26	A	26	THR	0	0.028	0.003	3.853	-0.037	0.360	0.000	-0.070	-0.327	0.000
27	A	27	LEU	0	-0.083	-0.040	2.266	-8.299	-5.618	3.611	-2.361	-3.932	-0.019
28	A	28	ASN	0	-0.039	-0.034	3.898	-1.009	-0.764	0.005	-0.069	-0.180	0.000
29	A	29	GLY	0	0.027	-0.003	7.412	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.008	10.483	0.098	0.098	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.049	-0.029	13.914	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.010	16.744	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.766	-0.870	20.062	0.367	0.367	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.877	-0.937	21.653	0.267	0.267	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	0.001	17.337	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.006	12.678	0.079	0.079	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.000	0.007	13.433	-0.110	-0.110	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.011	8.023	0.125	0.125	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.027	0.020	5.693	-0.230	-0.230	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.894	6.502	0.422	0.422	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.007	2.440	-10.980	-4.912	7.130	-2.937	-10.261	0.014
42	A	42	VAL	0	-0.009	-0.012	3.764	-0.849	-0.243	0.007	-0.108	-0.506	0.000
43	A	43	ILE	0	-0.034	-0.026	4.774	-0.414	-0.254	-0.001	-0.005	-0.154	0.000
44	A	44	CYS	0	-0.084	-0.016	2.125	-0.176	-2.752	9.661	-2.210	-4.875	0.008
45	A	45	THR	0	0.020	0.003	3.619	-0.879	-0.334	0.019	-0.067	-0.497	0.000
46	A	46	SER	0	0.003	-0.023	3.301	-2.584	-1.549	0.031	-0.443	-0.623	-0.004
47	A	47	GLU	-1	-0.934	-0.964	5.973	-1.136	-1.136	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.827	-0.915	3.303	-2.565	-2.067	0.023	-0.118	-0.404	-0.001
49	A	49	MET	0	-0.047	-0.017	2.421	-5.396	-3.119	10.445	-4.945	-7.777	0.009
50	A	50	LEU	0	-0.008	0.007	3.409	1.877	-0.385	0.035	3.719	-1.491	0.000
51	A	51	ASN	0	-0.004	-0.029	6.171	-0.136	-0.136	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.038	2.291	-0.624	0.200	0.905	-0.294	-1.435	-0.002
53	A	53	ASN	0	-0.023	-0.023	4.851	0.174	0.242	-0.001	-0.006	-0.061	0.000
54	A	54	TYR	0	0.063	-0.017	2.456	-0.038	1.205	0.526	-0.494	-1.274	-0.001
55	A	55	GLU	-1	-0.844	-0.937	8.077	-0.516	-0.516	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.836	-0.915	10.502	-0.647	-0.647	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.113	-0.079	5.029	0.074	0.074	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	-0.022	9.204	0.029	0.029	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.013	0.025	11.751	0.064	0.064	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.947	9.853	1.030	1.030	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.817	0.940	8.339	1.078	1.078	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.045	0.013	14.110	0.060	0.060	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.034	0.020	15.823	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.008	16.511	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.044	-0.022	13.516	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.023	0.015	10.038	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.004	-0.003	11.829	0.099	0.099	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.034	0.021	11.511	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.018	12.457	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.033	13.292	0.119	0.119	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.039	0.017	15.177	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.038	-0.025	15.652	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.006	0.007	18.276	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.015	0.007	14.341	0.062	0.062	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	-0.003	16.891	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.901	0.955	18.059	-0.148	-0.148	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.038	0.029	15.227	0.025	0.025	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.083	-0.047	18.666	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.009	-0.009	19.814	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.016	-0.002	15.245	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.011	0.026	16.493	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.030	10.679	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.005	0.008	13.984	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.018	-0.013	12.835	0.026	0.026	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.015	-0.016	7.501	-0.122	-0.122	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	0.013	9.075	0.259	0.259	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.009	0.002	9.746	-0.183	-0.183	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.893	0.947	12.537	-0.133	-0.133	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.008	-0.025	11.234	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.892	0.966	15.669	-0.117	-0.117	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.014	17.507	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.947	20.303	0.184	0.184	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.058	-0.025	22.306	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.038	0.001	22.108	0.023	0.023	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.024	19.661	-0.051	-0.051	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	0.003	22.172	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.898	0.951	20.851	-0.583	-0.583	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.002	22.414	0.062	0.062	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.078	-0.016	22.094	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.907	0.921	24.844	-0.366	-0.366	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.057	22.313	0.060	0.060	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.904	0.952	23.460	-0.501	-0.501	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.002	19.335	0.093	0.093	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	0.000	20.477	-0.075	-0.075	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.821	0.878	15.362	-0.547	-0.547	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.057	-0.028	17.326	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.050	0.011	19.476	0.024	0.024	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	-0.003	18.686	0.065	0.065	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.045	0.006	18.789	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.033	-0.022	20.232	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.045	-0.051	17.352	0.081	0.081	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.005	-0.007	11.665	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.008	0.008	15.220	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.006	0.003	8.644	0.087	0.087	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.002	0.010	12.076	-0.234	-0.234	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.018	0.019	7.957	0.304	0.304	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.052	-0.002	8.804	-0.738	-0.738	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.056	0.035	5.737	1.074	1.074	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.005	6.663	-0.488	-0.488	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.041	0.006	8.300	-0.266	-0.266	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.018	10.483	-0.230	-0.230	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.009	-0.022	11.871	0.326	0.326	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.018	10.589	-0.082	-0.082	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.017	-0.005	11.997	-0.261	-0.261	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.001	-0.011	12.282	0.244	0.244	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.018	-0.004	6.919	-0.194	-0.194	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.042	0.043	13.427	0.216	0.216	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.038	-0.020	11.304	0.075	0.075	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.075	0.046	13.728	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.065	0.005	13.312	0.154	0.154	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.733	0.817	13.381	-0.681	-0.681	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.019	16.057	0.039	0.039	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.082	-0.012	14.309	0.096	0.096	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.039	-0.048	13.806	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.036	-0.019	10.276	0.172	0.172	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.018	-0.006	8.479	-0.174	-0.174	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.877	0.940	8.628	-0.145	-0.145	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.015	6.704	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.015	6.063	-0.799	-0.799	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.039	-0.030	2.228	0.236	1.092	1.727	-0.840	-1.744	0.005
141	A	141	LEU	0	0.078	0.045	2.494	-8.727	-6.781	2.452	-1.512	-2.886	-0.017
142	A	142	ASN	0	0.035	0.007	1.956	-9.046	-7.809	12.569	-5.066	-8.740	0.036
143	A	143	GLY	0	0.029	0.011	2.199	-11.013	-11.634	3.720	0.770	-3.870	0.021
144	A	144	SER	0	-0.032	-0.014	2.892	-3.859	-2.634	0.818	0.166	-2.209	0.005
145	A	145	CYS	0	-0.046	-0.008	2.730	-4.843	-2.576	5.277	-1.581	-5.963	0.008
146	A	146	GLY	0	0.056	0.004	5.311	-2.036	-1.895	-0.001	-0.012	-0.129	0.000
147	A	147	SER	0	-0.016	-0.012	7.755	-1.115	-1.115	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.030	-0.007	9.502	0.309	0.309	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.008	-0.010	12.196	0.028	0.028	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.045	13.345	-0.144	-0.144	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.054	0.014	17.136	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.078	-0.021	20.452	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.875	-0.933	23.488	0.398	0.398	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.087	0.034	27.006	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.901	-0.948	27.128	0.419	0.419	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.032	0.033	25.688	0.019	0.019	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.005	20.109	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.016	21.921	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.037	0.000	16.668	0.067	0.067	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.034	15.526	-0.080	-0.080	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.039	0.012	7.161	-0.406	-0.406	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.042	0.048	9.413	-0.154	-0.154	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	0.001	1.955	-16.742	-19.685	10.436	-3.372	-4.121	0.036
164	A	164	HIS	1	0.743	0.860	4.714	-2.873	-2.549	-0.001	-0.046	-0.277	0.000
165	A	165	MET	0	0.040	0.021	2.344	-10.471	-3.854	4.764	-3.509	-7.871	-0.001
166	A	166	GLU	-1	-0.828	-0.901	1.819	-21.405	-21.053	14.951	-4.882	-10.420	0.012
167	A	167	LEU	0	0.001	-0.007	2.313	-10.999	-7.501	2.332	-2.224	-3.606	-0.033
168	A	168	PRO	0	-0.018	-0.024	4.689	-0.987	-0.731	-0.001	-0.008	-0.247	0.000
169	A	169	THR	0	-0.022	-0.015	5.594	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	0.027	6.362	0.387	0.387	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.032	0.004	6.695	0.212	0.212	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.010	3.135	0.534	1.912	0.143	-0.422	-1.099	0.001
173	A	173	ALA	0	0.052	0.027	6.363	-1.550	-1.550	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	-0.009	6.760	1.832	1.832	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.050	-0.021	8.977	-0.525	-0.525	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.688	-0.818	11.737	0.977	0.977	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.016	13.755	0.080	0.080	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.906	-0.940	15.834	0.296	0.296	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.008	12.450	-0.125	-0.125	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.041	-0.032	12.077	-0.179	-0.179	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.011	5.850	0.186	0.186	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.020	11.742	-0.306	-0.306	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.043	0.010	11.871	0.127	0.127	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.054	-0.040	11.934	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.000	6.798	-0.105	-0.105	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.013	0.004	6.388	0.038	0.038	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.715	-0.825	3.510	-1.904	-1.069	0.013	-0.224	-0.624	0.000
188	A	188	ARG	1	0.901	0.961	2.397	-4.967	-2.742	2.151	-1.603	-2.773	-0.020
189	A	189	GLN	0	0.020	0.016	2.390	-7.795	-2.729	6.481	-2.992	-8.554	0.007
190	A	190	THR	0	0.004	-0.015	3.256	-0.691	-1.654	0.226	1.562	-0.825	0.005
191	A	191	ALA	0	-0.020	-0.016	6.084	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.000	0.007	4.084	0.133	0.343	0.000	-0.024	-0.186	0.000
193	A	193	ALA	0	0.002	0.004	7.692	-0.078	-0.078	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.038	0.017	10.501	0.111	0.111	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.023	0.012	11.824	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.022	-0.007	15.438	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.757	-0.824	15.425	0.469	0.469	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.011	0.007	17.995	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.012	20.180	0.048	0.048	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	0.014	18.440	-0.022	-0.022	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.024	-0.030	22.866	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.021	0.012	25.714	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	-0.019	21.010	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.023	24.226	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.038	-0.021	25.967	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.043	0.029	26.629	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.009	0.000	24.664	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	-0.002	27.029	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.018	-0.024	30.330	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.019	28.280	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.027	-0.017	29.708	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.041	-0.024	31.203	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.039	-0.009	32.765	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.024	30.786	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.002	0.007	33.750	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.863	-0.936	31.527	0.149	0.149	0.000	0.000	0.000	0.000
217	A	217	ARG	1	1.008	0.984	34.106	-0.113	-0.113	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.065	-0.031	31.996	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.013	-0.007	32.538	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.012	0.015	35.919	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.005	-0.002	38.439	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.905	0.944	41.070	-0.065	-0.065	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.049	-0.019	41.029	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.005	41.337	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.050	37.610	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.023	0.010	40.776	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.097	0.040	35.165	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	0.009	36.667	0.007	0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.791	-0.868	37.647	0.066	0.066	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.040	0.016	30.846	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.012	-0.012	33.080	0.008	0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.048	-0.013	33.021	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.009	33.296	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.022	0.004	29.932	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.008	0.011	28.900	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.913	0.963	28.556	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.024	-0.012	27.990	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	-0.007	23.557	0.011	0.011	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	-0.001	24.248	0.035	0.035	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.910	-0.959	22.892	0.326	0.326	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.036	-0.007	26.317	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.003	0.011	29.402	0.019	0.019	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.007	-0.038	30.852	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.018	33.377	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.784	-0.860	31.762	0.200	0.200	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.025	0.015	27.152	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.005	-0.005	31.432	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.807	-0.893	34.806	0.170	0.170	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.090	-0.049	28.925	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.016	29.780	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.025	0.025	33.084	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.033	-0.022	33.937	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.060	0.046	30.086	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.023	34.792	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.015	-0.026	37.690	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.053	-0.022	34.656	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.060	35.784	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.011	38.899	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.017	0.002	37.956	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.064	0.065	38.822	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.022	34.523	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.021	-0.012	36.272	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.776	-0.879	38.606	0.104	0.104	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	0.018	33.321	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.054	-0.029	34.027	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.012	0.023	35.101	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	-0.006	35.288	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.025	-0.005	28.784	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.880	0.947	32.415	-0.073	-0.073	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.859	-0.936	34.632	0.056	0.056	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.006	0.005	30.773	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.018	27.896	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.107	-0.058	31.409	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.090	-0.052	34.631	-0.017	-0.017	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.040	0.036	30.867	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.009	28.099	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.059	-0.030	31.753	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.004	-0.001	31.492	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.875	0.945	31.849	-0.096	-0.096	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.001	28.018	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.041	-0.010	28.275	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.003	0.012	26.597	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.053	-0.024	25.685	0.019	0.019	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	-0.027	22.177	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.002	-0.008	24.351	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.034	-0.021	20.152	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.015	-0.009	24.608	0.017	0.017	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.816	-0.883	19.760	0.346	0.346	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.709	-0.823	19.317	0.385	0.385	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.849	-0.928	14.775	0.776	0.776	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.040	-0.026	19.019	0.049	0.049	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.021	0.006	21.704	-0.054	-0.054	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.036	-0.004	24.090	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.026	24.674	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.731	-0.821	21.768	0.588	0.588	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.020	-0.010	24.855	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.064	0.024	27.540	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.884	0.969	20.914	-0.606	-0.606	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.020	-0.022	23.718	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.059	-0.025	27.855	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.094	-0.069	31.308	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.076	-0.020	30.619	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	303	VAL	-1	-0.954	-0.964	29.166	0.386	0.386	0.000	0.000	0.000	0.000
304	A	501	HOH	0	-0.042	-0.029	8.118	0.140	0.140	0.000	0.000	0.000	0.000
305	A	502	HOH	0	-0.038	-0.031	36.249	0.003	0.003	0.000	0.000	0.000	0.000
306	A	503	HOH	0	-0.035	-0.034	15.697	0.004	0.004	0.000	0.000	0.000	0.000
307	A	504	HOH	0	-0.018	-0.021	13.118	-0.066	-0.066	0.000	0.000	0.000	0.000
308	A	505	HOH	0	-0.048	-0.039	39.181	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	506	HOH	0	-0.031	-0.028	18.995	0.005	0.005	0.000	0.000	0.000	0.000
310	A	507	HOH	0	-0.038	-0.033	25.813	0.002	0.002	0.000	0.000	0.000	0.000
311	A	508	HOH	0	-0.004	-0.003	36.100	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #312(A:401:X7V )