FMO DATABASE

FMODB ID: GQ191

Calculation Name: 7E35-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-[(3-acetamidophenyl)methyl]-1-[(1r)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

ligand 3-letter code: GYX

PDB ID: 7E35

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-05-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	316
LigandCharge	CYM=-1,GYX=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4661462.044868
FMO2-HF: Nuclear repulsion	4532888.764157
FMO2-HF: Total energy	-128573.280711
FMO2-MP2: Total energy	-128941.500415

3D Structure

Snapshot

Ligand structure

GYX

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.
-129.696	-90.624	58.958	-24.987	-73.045	0.139

Interactive mode: IFIE and PIEDA for fragment #316(A:402:GYX )

Summations of interaction energy for fragment #316(A:402:GYX )

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.
-129.696	-90.624	58.958	-24.987	-73.045	-0.139

Interaction energy analysis for fragmet #316(A:402:GYX )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.943

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	2	GLU	-1	-0.954	-0.979	53.072	-5.335	-5.335	0.000	0.000	0.000	0.000
2	A	3	VAL	0	0.019	0.023	49.425	-0.106	-0.106	0.000	0.000	0.000	0.000
3	A	4	ARG	1	0.898	0.937	48.522	5.738	5.738	0.000	0.000	0.000	0.000
4	A	5	THR	0	0.023	0.010	46.167	-0.099	-0.099	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.013	0.011	41.112	0.066	0.066	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.882	0.938	43.933	6.613	6.613	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.004	-0.001	38.383	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.024	-0.001	37.778	0.173	0.173	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.043	-0.013	34.612	-0.232	-0.232	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.044	-0.002	31.648	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.008	0.006	29.229	-0.212	-0.212	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.747	-0.870	28.697	-9.672	-9.672	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.131	-0.061	30.353	-0.125	-0.125	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.032	-0.001	31.762	0.118	0.118	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.011	-0.020	34.673	0.323	0.323	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.066	-0.011	35.839	-0.167	-0.167	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.045	-0.023	36.172	0.398	0.398	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.008	0.021	39.360	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.036	0.013	38.891	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.060	-0.035	42.142	0.031	0.031	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.009	0.002	39.461	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.808	-0.923	42.899	-6.263	-6.263	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.016	-0.021	42.971	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.015	-0.006	43.035	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.078	-0.039	40.553	0.037	0.037	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.006	-0.014	35.142	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.037	-0.009	34.197	0.085	0.085	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.009	-0.019	33.527	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.087	-0.030	34.119	0.055	0.055	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.006	0.005	37.532	0.186	0.186	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.017	-0.003	34.471	0.075	0.075	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.017	0.026	32.464	-0.161	-0.161	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.017	-0.037	27.579	0.087	0.087	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.028	0.021	29.579	0.109	0.109	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.009	-0.009	23.713	-0.156	-0.156	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.032	0.025	28.899	0.214	0.214	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.827	-0.902	28.389	-9.500	-9.500	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.060	0.015	24.671	-0.246	-0.246	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.077	-0.033	24.369	-0.306	-0.306	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.793	-0.861	25.116	-9.899	-9.899	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.039	-0.036	26.885	0.133	0.133	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.058	0.018	28.465	0.317	0.317	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.828	0.918	26.731	10.171	10.171	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.004	0.013	32.853	0.126	0.126	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.882	0.956	35.048	7.056	7.056	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.008	0.006	38.609	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.037	0.021	39.388	0.086	0.086	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.070	0.018	40.979	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.048	-0.027	39.885	0.033	0.033	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.015	0.000	35.928	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.822	-0.898	39.775	-6.598	-6.598	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.006	0.003	41.913	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.828	0.915	33.055	8.653	8.653	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.006	-0.015	33.444	0.104	0.104	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.049	-0.032	32.239	-0.206	-0.206	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.012	0.008	26.753	0.166	0.166	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.016	0.005	29.891	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.005	0.002	25.553	-0.363	-0.363	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.013	-0.005	27.634	0.346	0.346	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.107	-0.046	30.098	0.071	0.071	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.792	-0.915	32.627	-7.582	-7.582	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.889	-0.930	34.044	-8.608	-8.608	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.046	0.021	34.674	-0.142	-0.142	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.009	0.014	32.715	-0.199	-0.199	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.822	0.894	29.999	8.376	8.376	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.025	0.020	30.342	-0.328	-0.328	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.751	-0.852	32.030	-8.658	-8.658	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.039	-0.023	27.721	-0.317	-0.317	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.030	-0.017	25.675	-0.508	-0.508	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.906	-0.957	28.294	-9.290	-9.290	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.049	-0.049	26.941	-0.369	-0.369	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.046	-0.051	23.246	-0.561	-0.561	0.000	0.000	0.000	0.000
73	A	74	HIS	0	-0.044	0.005	23.348	-0.703	-0.703	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.018	-0.006	20.051	-0.491	-0.491	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.034	0.002	22.154	0.591	0.591	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.821	-0.871	18.200	-13.877	-13.877	0.000	0.000	0.000	0.000
77	A	78	PRO	0	0.041	0.008	20.989	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.045	-0.023	19.372	0.226	0.226	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.007	0.009	18.235	-0.319	-0.319	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.064	0.026	20.598	-0.300	-0.300	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.028	0.020	22.413	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.813	0.897	14.589	15.870	15.870	0.000	0.000	0.000	0.000
83	A	84	TYR	0	0.009	-0.010	17.792	-0.477	-0.477	0.000	0.000	0.000	0.000
84	A	85	MET	0	0.003	0.017	19.416	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.088	-0.045	18.028	-0.103	-0.103	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.025	0.008	15.688	-0.170	-0.170	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.020	0.020	17.122	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.027	-0.022	20.187	0.514	0.514	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.057	0.009	16.247	0.643	0.643	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.036	0.031	15.988	0.398	0.398	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.902	0.944	18.513	11.255	11.255	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.814	0.910	20.437	13.066	13.066	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.064	-0.027	12.844	-0.237	-0.237	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.897	0.932	19.952	12.834	12.834	0.000	0.000	0.000	0.000
95	A	96	TYR	0	0.016	-0.023	17.524	-0.961	-0.961	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.009	0.017	20.003	0.480	0.480	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.062	0.017	21.576	-0.642	-0.642	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.026	-0.011	19.204	0.364	0.364	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.015	-0.003	21.761	-0.672	-0.672	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.003	0.000	23.537	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.046	-0.001	18.567	0.082	0.082	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.035	0.019	20.024	0.223	0.223	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.021	-0.005	16.638	-0.771	-0.771	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.016	-0.009	13.854	0.599	0.599	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.837	0.930	15.916	14.062	14.062	0.000	0.000	0.000	0.000
106	A	107	TRP	0	0.053	0.022	10.346	0.913	0.913	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.030	-0.026	14.191	1.382	1.382	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.822	-0.894	12.969	-17.249	-17.249	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.057	-0.035	7.761	-0.386	-0.386	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.032	0.029	8.427	-2.661	-2.661	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.015	-0.015	7.184	0.375	0.375	0.000	0.000	0.000	0.000
112	A	113	TYR	0	0.025	0.031	5.100	0.240	0.240	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.033	0.025	7.061	1.071	1.071	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.004	0.012	10.265	1.371	1.371	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.025	0.005	8.695	1.135	1.135	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.014	0.004	9.572	1.001	1.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.037	0.010	11.141	1.365	1.365	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.020	-0.008	14.059	1.263	1.263	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.006	-0.016	11.514	0.790	0.790	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.041	0.016	13.946	1.113	1.113	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.073	-0.032	16.030	1.804	1.804	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.009	0.021	16.964	0.377	0.377	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.075	-0.043	14.715	0.213	0.213	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.947	-0.971	18.752	-12.187	-12.187	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.023	0.012	16.980	-0.522	-0.522	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.873	0.940	20.964	11.900	11.900	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.001	-0.026	17.495	-0.398	-0.398	0.000	0.000	0.000	0.000
128	A	129	ASN	0	0.038	0.025	22.910	0.875	0.875	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.053	0.046	21.852	0.412	0.412	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.026	0.019	24.887	-0.285	-0.285	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.045	0.044	23.719	-0.121	-0.121	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.052	-0.027	18.565	-0.244	-0.244	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.044	0.022	22.315	-0.628	-0.628	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.808	-0.884	24.824	-10.516	-10.516	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.058	-0.039	21.961	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.015	-0.021	19.223	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.012	0.006	22.210	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.908	0.963	24.578	11.161	11.161	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.010	-0.006	19.983	0.018	0.018	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.862	0.958	21.375	13.378	13.378	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.018	0.000	23.505	0.149	0.149	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.008	-0.001	23.746	0.314	0.314	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-1.000	-0.985	24.274	-12.038	-12.038	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.044	0.004	19.418	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.014	0.035	19.561	-0.726	-0.726	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.031	0.019	19.474	-0.497	-0.497	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.066	0.042	15.900	-0.418	-0.418	0.000	0.000	0.000	0.000
148	A	149	CYS	0	-0.022	-0.021	15.383	-0.952	-0.952	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.024	-0.008	15.115	-0.805	-0.805	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.030	0.016	16.548	-0.385	-0.385	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.011	0.013	12.372	-0.530	-0.530	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.043	-0.001	10.528	-1.030	-1.030	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.002	0.005	13.020	-0.474	-0.474	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.024	-0.054	15.424	-0.156	-0.156	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.100	-0.042	9.857	-0.758	-0.758	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.075	-0.032	10.390	-0.514	-0.514	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.884	0.957	4.327	33.955	34.190	-0.001	-0.012	-0.223	0.000
158	A	159	THR	0	-0.052	-0.050	9.429	1.841	1.841	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.016	-0.034	9.656	-1.077	-1.077	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.013	0.016	10.110	0.736	0.736	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.849	-0.885	5.134	-25.915	-25.915	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.002	-0.009	2.256	-1.274	-1.236	3.266	-0.860	-2.444	0.000
163	A	164	GLY	0	0.023	-0.007	3.006	-1.431	0.656	0.284	-1.061	-1.309	-0.007
164	A	165	ASP	-1	-0.780	-0.920	2.144	-99.328	-93.347	13.466	-7.212	-12.234	-0.056
165	A	166	VAL	0	0.036	0.019	2.745	9.036	7.281	0.170	2.315	-0.730	0.000
166	A	167	ARG	1	0.909	0.965	2.433	55.526	57.116	0.765	-0.387	-1.968	0.001
167	A	168	GLU	-1	-0.888	-0.932	4.722	-40.743	-40.441	-0.001	-0.014	-0.288	0.000
168	A	169	THR	0	-0.025	-0.023	7.009	4.296	4.296	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.025	0.004	8.921	3.237	3.237	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.028	-0.015	9.662	2.294	2.294	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.006	-0.009	8.433	2.295	2.295	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.008	-0.013	13.127	1.648	1.648	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.004	-0.022	12.985	1.110	1.110	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.047	-0.004	13.912	1.656	1.656	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.013	0.008	17.650	1.274	1.274	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.018	-0.016	18.856	0.506	0.506	0.000	0.000	0.000	0.000
177	A	178	ASN	0	0.012	0.010	20.563	0.118	0.118	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.004	-0.014	18.406	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.863	-0.912	22.328	-11.479	-11.479	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.073	-0.048	25.753	0.070	0.070	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.047	0.002	21.420	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.938	0.979	23.565	10.695	10.695	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.846	0.934	15.278	16.331	16.331	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.021	-0.011	22.588	0.211	0.211	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.014	-0.011	18.813	-0.226	-0.226	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.042	0.012	23.260	0.383	0.383	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.025	-0.010	21.081	-0.506	-0.506	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.072	0.042	23.789	0.382	0.382	0.000	0.000	0.000	0.000
189	A	190	CYM	-1	-0.830	-0.805	24.956	-10.808	-10.808	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.861	0.909	24.766	11.014	11.014	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.023	-0.055	27.907	0.357	0.357	0.000	0.000	0.000	0.000
192	A	193	CYS	0	-0.021	-0.063	26.729	0.202	0.202	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.026	0.037	29.281	0.190	0.190	0.000	0.000	0.000	0.000
194	A	195	GLN	0	0.007	-0.001	28.066	-0.533	-0.533	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.009	0.006	25.668	-0.100	-0.100	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.001	-0.005	25.775	-0.300	-0.300	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.014	-0.007	21.774	0.098	0.098	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.012	-0.017	24.400	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.002	0.007	18.377	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.876	0.906	21.768	11.880	11.880	0.000	0.000	0.000	0.000
201	A	202	GLY	0	0.068	0.045	20.317	-0.404	-0.404	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.059	0.024	13.700	-0.184	-0.184	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.901	-0.959	15.006	-17.461	-17.461	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.041	-0.012	16.340	0.119	0.119	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.045	0.018	15.339	0.310	0.310	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.029	-0.016	8.973	-0.478	-0.478	0.000	0.000	0.000	0.000
207	A	208	TYR	0	-0.025	-0.012	11.928	1.204	1.204	0.000	0.000	0.000	0.000
208	A	209	MET	0	0.001	0.008	3.285	-1.933	-1.561	0.015	-0.047	-0.340	0.000
209	A	210	GLY	0	-0.004	-0.013	8.699	1.175	1.175	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.050	-0.027	9.506	0.718	0.718	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.077	0.043	8.377	-0.215	-0.215	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.023	0.025	11.451	1.011	1.011	0.000	0.000	0.000	0.000
213	A	214	TYR	0	0.020	-0.040	15.262	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.770	-0.892	17.192	-13.243	-13.243	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.020	-0.014	17.083	0.692	0.692	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.004	0.002	16.282	0.276	0.276	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.842	0.918	18.279	13.563	13.563	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.857	0.931	21.627	13.053	13.053	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.019	0.003	21.053	0.531	0.531	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.068	-0.024	14.731	-0.091	-0.091	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.025	-0.013	16.931	0.308	0.308	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.017	0.009	14.258	-0.937	-0.937	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.046	0.011	15.047	0.802	0.802	0.000	0.000	0.000	0.000
224	A	225	CYS	0	0.005	0.000	17.948	-0.158	-0.158	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.044	0.012	20.853	0.034	0.034	0.000	0.000	0.000	0.000
226	A	227	CYS	0	-0.056	-0.016	22.180	0.237	0.237	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.011	0.011	22.473	0.353	0.353	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.881	0.932	22.435	9.544	9.544	0.000	0.000	0.000	0.000
229	A	230	GLN	0	0.041	0.027	20.045	-0.063	-0.063	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.028	-0.009	20.472	0.556	0.556	0.000	0.000	0.000	0.000
231	A	232	THR	0	0.000	-0.010	20.142	-0.418	-0.418	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.956	0.983	16.297	15.784	15.784	0.000	0.000	0.000	0.000
233	A	234	TYR	0	0.031	0.028	19.692	-0.511	-0.511	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.028	0.005	19.836	0.161	0.161	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.008	0.002	22.425	0.367	0.367	0.000	0.000	0.000	0.000
236	A	237	GLN	0	0.022	-0.012	24.963	0.278	0.278	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.008	0.015	19.628	-0.906	-0.906	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.859	-0.893	23.714	-9.899	-9.899	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.010	-0.023	19.687	-0.179	-0.179	0.000	0.000	0.000	0.000
240	A	241	PRO	0	0.088	0.049	21.223	0.180	0.180	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.050	-0.027	14.930	-0.245	-0.245	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.003	0.015	14.660	0.146	0.146	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.029	0.010	7.581	0.390	0.390	0.000	0.000	0.000	0.000
244	A	245	MET	0	-0.061	-0.009	10.508	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.023	-0.026	4.973	0.061	0.061	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.052	-0.025	5.162	2.718	2.718	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.005	-0.005	2.811	-7.691	-4.640	1.000	-0.918	-3.133	0.008
248	A	249	PRO	0	-0.011	0.014	2.755	-0.552	1.688	6.354	-1.293	-7.302	0.011
249	A	250	ALA	0	0.019	0.013	5.617	2.316	2.316	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.026	-0.019	8.723	0.472	0.472	0.000	0.000	0.000	0.000
251	A	252	TYR	0	-0.007	-0.008	11.792	0.681	0.681	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.825	-0.889	13.819	-14.243	-14.243	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.044	-0.009	12.950	0.134	0.134	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.859	0.916	16.743	14.170	14.170	0.000	0.000	0.000	0.000
255	A	256	HIS	0	0.021	-0.008	20.139	-0.254	-0.254	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.010	-0.001	21.956	0.336	0.336	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.058	-0.036	19.813	0.019	0.019	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.041	-0.011	15.002	-0.409	-0.409	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.047	-0.023	16.872	0.694	0.694	0.000	0.000	0.000	0.000
260	A	261	CYS	0	-0.015	-0.012	13.082	0.649	0.649	0.000	0.000	0.000	0.000
261	A	262	ALA	0	-0.002	0.002	10.920	-0.306	-0.306	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.025	-0.019	5.820	0.890	0.890	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.771	-0.889	7.888	-24.034	-24.034	0.000	0.000	0.000	0.000
264	A	265	TYR	0	0.003	-0.020	2.401	-14.623	-9.042	5.193	-2.687	-8.088	-0.037
265	A	266	THR	0	-0.026	-0.010	5.877	2.572	2.572	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.036	-0.005	5.280	-0.182	-0.030	-0.001	-0.018	-0.133	0.000
267	A	268	ASN	0	-0.006	-0.017	2.707	-2.524	-1.621	0.254	-0.308	-0.850	-0.001
268	A	269	TYR	0	0.031	0.019	2.603	-26.571	-14.406	10.261	-4.749	-17.677	0.004
269	A	270	GLN	0	0.010	0.020	1.824	-19.599	-18.126	13.043	-6.386	-8.129	-0.028
270	A	271	CYS	0	0.001	-0.009	2.822	-1.209	0.411	0.606	0.295	-2.522	-0.016
271	A	272	GLY	0	0.019	0.021	5.010	0.671	0.815	-0.001	-0.019	-0.124	0.000
272	A	273	HIS	0	-0.030	0.012	5.732	-1.173	-1.173	0.000	0.000	0.000	0.000
273	A	274	TYR	0	0.025	0.010	2.459	-12.755	-10.106	2.316	-1.265	-3.699	-0.015
274	A	275	LYS	1	0.844	0.930	7.159	25.185	25.185	0.000	0.000	0.000	0.000
275	A	276	HIS	0	0.026	0.010	9.973	-2.979	-2.979	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.016	-0.008	12.378	1.584	1.584	0.000	0.000	0.000	0.000
277	A	278	THR	0	-0.017	-0.044	14.501	0.100	0.100	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.041	0.031	17.243	0.590	0.590	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.854	0.921	20.057	13.903	13.903	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.757	-0.850	23.322	-11.472	-11.472	0.000	0.000	0.000	0.000
281	A	282	THR	0	0.003	-0.003	24.177	0.350	0.350	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.031	0.008	18.041	-0.307	-0.307	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.041	-0.043	19.877	0.367	0.367	0.000	0.000	0.000	0.000
284	A	285	CYS	0	-0.062	-0.018	14.374	-0.956	-0.956	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.004	-0.013	15.708	0.801	0.801	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.841	-0.920	13.048	-22.998	-22.998	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.074	0.039	14.434	0.752	0.752	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.036	-0.030	15.762	0.559	0.559	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.026	0.001	17.434	0.865	0.865	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.010	0.010	18.411	-0.755	-0.755	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.020	-0.010	19.530	0.584	0.584	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.860	0.920	20.937	11.240	11.240	0.000	0.000	0.000	0.000
293	A	294	SER	0	-0.020	-0.024	21.309	0.492	0.492	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.035	0.005	23.353	-0.093	-0.093	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.822	-0.898	21.914	-13.327	-13.327	0.000	0.000	0.000	0.000
296	A	297	TYR	0	-0.027	-0.024	13.494	0.292	0.292	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.892	0.923	15.709	15.918	15.918	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.020	0.019	13.037	0.492	0.492	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.021	-0.009	7.289	0.611	0.611	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.011	0.015	7.864	-2.948	-2.948	0.000	0.000	0.000	0.000
301	A	302	THR	0	-0.028	-0.014	2.413	-4.949	-4.925	1.970	-0.357	-1.637	-0.003
302	A	303	ASP	-1	-0.750	-0.842	4.971	-43.625	-43.405	-0.001	-0.004	-0.215	0.000
303	A	304	VAL	0	-0.025	-0.007	7.377	1.332	1.332	0.000	0.000	0.000	0.000
304	A	305	PHE	0	0.024	0.008	9.365	0.217	0.217	0.000	0.000	0.000	0.000
305	A	306	TYR	0	-0.007	-0.040	13.767	1.121	1.121	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.908	0.954	17.255	14.167	14.167	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.839	-0.880	20.685	-12.537	-12.537	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.015	-0.012	22.595	0.199	0.199	0.000	0.000	0.000	0.000
309	A	310	SER	0	-0.034	-0.055	25.909	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	311	TYR	0	-0.009	0.003	24.326	0.206	0.206	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.026	-0.002	26.494	0.012	0.012	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.035	0.011	26.427	0.236	0.236	0.000	0.000	0.000	0.000
313	A	314	THR	0	0.001	-0.023	28.087	0.245	0.245	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.026	-0.014	27.536	0.296	0.296	0.000	0.000	0.000	0.000
315	A	316	LYS	0	-0.031	0.001	30.207	0.160	0.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #316(A:402:GYX )