FMO DATABASE

FMODB ID: 1JRZZ

Calculation Name: 7E35-B-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: B

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	296
LigandCharge	GYX=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4079863.799367
FMO2-HF: Nuclear repulsion	3962110.364232
FMO2-HF: Total energy	-117753.435135
FMO2-MP2: Total energy	-118090.797321

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.
-140.125	-97.903	54.664	-27.852	-69.035	0.195

Interactive mode: IFIE and PIEDA for fragment #296(B:402:GYX )

Summations of interaction energy for fragment #296(B: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.
-140.125	-97.903	54.664	-27.852	-69.035	-0.195

Interaction energy analysis for fragmet #296(B:402:GYX )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.901

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	B	10	THR	0	-0.009	-0.032	31.216	-0.018	-0.018	0.000	0.000	0.000	0.000
2	B	11	THR	0	-0.029	-0.027	27.969	-0.038	-0.038	0.000	0.000	0.000	0.000
3	B	12	VAL	0	0.013	0.007	25.095	-0.145	-0.145	0.000	0.000	0.000	0.000
4	B	13	ASP	-1	-0.753	-0.859	24.783	-9.899	-9.899	0.000	0.000	0.000	0.000
5	B	14	ASN	0	-0.099	-0.041	26.175	-0.392	-0.392	0.000	0.000	0.000	0.000
6	B	15	ILE	0	-0.026	0.000	29.091	0.125	0.125	0.000	0.000	0.000	0.000
7	B	16	ASN	0	-0.019	-0.023	31.093	0.565	0.565	0.000	0.000	0.000	0.000
8	B	17	LEU	0	-0.005	0.006	31.928	-0.130	-0.130	0.000	0.000	0.000	0.000
9	B	18	HIS	1	0.789	0.883	32.656	8.349	8.349	0.000	0.000	0.000	0.000
10	B	19	THR	0	0.037	0.042	35.262	-0.084	-0.084	0.000	0.000	0.000	0.000
11	B	20	GLN	0	0.007	-0.006	32.876	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	21	NME	0	0.034	0.030	37.527	0.000	0.000	0.000	0.000	0.000	0.000
13	B	31	ACE	0	-0.024	-0.021	32.852	0.018	0.018	0.000	0.000	0.000	0.000
14	B	32	PHE	0	0.005	-0.008	29.475	0.095	0.095	0.000	0.000	0.000	0.000
15	B	33	GLY	0	0.016	0.027	28.193	-0.067	-0.067	0.000	0.000	0.000	0.000
16	B	34	PRO	0	-0.019	-0.012	22.797	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	35	THR	0	0.049	0.051	24.782	0.100	0.100	0.000	0.000	0.000	0.000
18	B	36	TYR	0	0.001	-0.014	18.074	-0.187	-0.187	0.000	0.000	0.000	0.000
19	B	37	LEU	0	0.013	0.017	24.182	0.222	0.222	0.000	0.000	0.000	0.000
20	B	38	ASP	-1	-0.825	-0.916	24.813	-9.869	-9.869	0.000	0.000	0.000	0.000
21	B	39	GLY	0	0.035	0.018	20.507	-0.270	-0.270	0.000	0.000	0.000	0.000
22	B	40	ALA	0	-0.004	0.016	19.635	-0.417	-0.417	0.000	0.000	0.000	0.000
23	B	41	ASP	-1	-0.774	-0.878	19.546	-10.490	-10.490	0.000	0.000	0.000	0.000
24	B	42	VAL	0	-0.004	-0.003	21.436	0.123	0.123	0.000	0.000	0.000	0.000
25	B	43	THR	0	0.020	0.023	22.971	0.367	0.367	0.000	0.000	0.000	0.000
26	B	44	LYS	1	0.748	0.853	21.224	11.009	11.009	0.000	0.000	0.000	0.000
27	B	45	ILE	0	-0.035	-0.013	25.730	0.097	0.097	0.000	0.000	0.000	0.000
28	B	46	LYS	1	0.940	0.974	28.658	8.190	8.190	0.000	0.000	0.000	0.000
29	B	47	PRO	0	0.032	0.015	32.289	-0.089	-0.089	0.000	0.000	0.000	0.000
30	B	48	HIS	0	0.074	0.058	33.606	0.090	0.090	0.000	0.000	0.000	0.000
31	B	49	ASN	0	0.043	0.013	35.197	0.011	0.011	0.000	0.000	0.000	0.000
32	B	50	SER	0	-0.027	-0.036	35.003	-0.021	-0.021	0.000	0.000	0.000	0.000
33	B	51	HIS	0	-0.047	-0.032	30.848	-0.232	-0.232	0.000	0.000	0.000	0.000
34	B	52	GLU	-1	-0.937	-0.971	34.780	-7.132	-7.132	0.000	0.000	0.000	0.000
35	B	53	GLY	0	-0.009	-0.004	38.010	0.011	0.011	0.000	0.000	0.000	0.000
36	B	54	LYS	1	0.837	0.930	29.809	8.975	8.975	0.000	0.000	0.000	0.000
37	B	55	NME	0	-0.006	0.008	31.351	0.042	0.042	0.000	0.000	0.000	0.000
38	B	58	ACE	0	-0.032	-0.056	22.353	-0.088	-0.088	0.000	0.000	0.000	0.000
39	B	59	LEU	0	0.046	-0.010	20.522	0.044	0.044	0.000	0.000	0.000	0.000
40	B	60	PRO	0	-0.031	-0.013	23.086	0.337	0.337	0.000	0.000	0.000	0.000
41	B	61	ASN	0	-0.089	-0.035	26.098	0.101	0.101	0.000	0.000	0.000	0.000
42	B	62	ASP	-1	-0.761	-0.873	28.293	-7.678	-7.678	0.000	0.000	0.000	0.000
43	B	63	ASP	-1	-0.916	-0.947	30.320	-8.461	-8.461	0.000	0.000	0.000	0.000
44	B	64	THR	0	-0.004	-0.017	31.787	-0.189	-0.189	0.000	0.000	0.000	0.000
45	B	65	LEU	0	-0.023	0.003	27.941	-0.245	-0.245	0.000	0.000	0.000	0.000
46	B	66	ARG	1	0.854	0.910	22.211	10.151	10.151	0.000	0.000	0.000	0.000
47	B	67	VAL	0	0.046	0.024	27.477	-0.387	-0.387	0.000	0.000	0.000	0.000
48	B	68	GLU	-1	-0.794	-0.899	29.222	-8.678	-8.678	0.000	0.000	0.000	0.000
49	B	69	ALA	0	-0.034	-0.021	23.940	-0.323	-0.323	0.000	0.000	0.000	0.000
50	B	70	PHE	0	-0.076	-0.035	23.867	-0.526	-0.526	0.000	0.000	0.000	0.000
51	B	71	GLU	-1	-0.886	-0.944	25.572	-10.010	-10.010	0.000	0.000	0.000	0.000
52	B	72	TYR	0	-0.054	-0.064	24.178	-0.382	-0.382	0.000	0.000	0.000	0.000
53	B	73	TYR	0	-0.047	-0.058	20.453	-0.559	-0.559	0.000	0.000	0.000	0.000
54	B	74	HIS	0	-0.012	0.022	21.027	-1.063	-1.063	0.000	0.000	0.000	0.000
55	B	75	THR	0	0.046	0.013	17.218	-0.382	-0.382	0.000	0.000	0.000	0.000
56	B	76	THR	0	0.024	0.005	20.212	0.379	0.379	0.000	0.000	0.000	0.000
57	B	77	ASP	-1	-0.777	-0.843	14.774	-13.859	-13.859	0.000	0.000	0.000	0.000
58	B	78	PRO	0	0.016	0.003	18.140	0.016	0.016	0.000	0.000	0.000	0.000
59	B	79	SER	0	-0.064	-0.059	14.619	-0.008	-0.008	0.000	0.000	0.000	0.000
60	B	80	PHE	0	0.010	0.008	15.040	-0.405	-0.405	0.000	0.000	0.000	0.000
61	B	81	LEU	0	0.051	0.017	15.861	-0.434	-0.434	0.000	0.000	0.000	0.000
62	B	82	GLY	0	0.041	0.028	16.640	-0.031	-0.031	0.000	0.000	0.000	0.000
63	B	83	ARG	1	0.837	0.914	9.769	16.141	16.141	0.000	0.000	0.000	0.000
64	B	84	TYR	0	0.015	0.014	13.425	-0.706	-0.706	0.000	0.000	0.000	0.000
65	B	85	MET	0	0.004	0.000	15.649	-0.111	-0.111	0.000	0.000	0.000	0.000
66	B	86	SER	0	-0.032	-0.031	13.256	0.132	0.132	0.000	0.000	0.000	0.000
67	B	87	ALA	0	-0.024	-0.013	12.257	-0.266	-0.266	0.000	0.000	0.000	0.000
68	B	88	LEU	0	0.029	0.021	13.852	-0.076	-0.076	0.000	0.000	0.000	0.000
69	B	89	ASN	0	-0.091	-0.052	17.156	0.610	0.610	0.000	0.000	0.000	0.000
70	B	90	HIS	0	0.063	0.010	13.565	0.780	0.780	0.000	0.000	0.000	0.000
71	B	91	THR	0	0.037	0.019	14.931	0.311	0.311	0.000	0.000	0.000	0.000
72	B	92	LYS	1	0.889	0.944	17.353	11.772	11.772	0.000	0.000	0.000	0.000
73	B	93	LYS	1	0.826	0.924	18.072	14.181	14.181	0.000	0.000	0.000	0.000
74	B	94	TRP	0	-0.060	-0.025	12.608	-0.214	-0.214	0.000	0.000	0.000	0.000
75	B	95	LYS	1	0.969	0.979	19.843	12.379	12.379	0.000	0.000	0.000	0.000
76	B	96	TYR	0	0.024	-0.014	18.050	-1.060	-1.060	0.000	0.000	0.000	0.000
77	B	97	PRO	0	-0.008	0.010	20.056	0.514	0.514	0.000	0.000	0.000	0.000
78	B	98	GLN	0	0.031	0.001	21.372	-0.309	-0.309	0.000	0.000	0.000	0.000
79	B	99	VAL	0	-0.019	0.001	18.726	0.401	0.401	0.000	0.000	0.000	0.000
80	B	100	ASN	0	0.007	-0.016	20.850	-0.313	-0.313	0.000	0.000	0.000	0.000
81	B	101	GLY	0	0.034	0.028	22.607	-0.107	-0.107	0.000	0.000	0.000	0.000
82	B	102	LEU	0	-0.043	-0.007	18.101	0.197	0.197	0.000	0.000	0.000	0.000
83	B	103	THR	0	0.000	0.000	20.080	0.171	0.171	0.000	0.000	0.000	0.000
84	B	104	SER	0	0.052	0.029	16.558	-1.143	-1.143	0.000	0.000	0.000	0.000
85	B	105	ILE	0	-0.016	-0.016	14.135	0.677	0.677	0.000	0.000	0.000	0.000
86	B	106	LYS	1	0.836	0.925	15.854	13.626	13.626	0.000	0.000	0.000	0.000
87	B	107	TRP	0	0.009	0.004	11.160	0.522	0.522	0.000	0.000	0.000	0.000
88	B	108	ALA	0	0.020	-0.002	14.508	1.236	1.236	0.000	0.000	0.000	0.000
89	B	109	ASP	-1	-0.862	-0.918	11.507	-18.753	-18.753	0.000	0.000	0.000	0.000
90	B	110	ASN	0	-0.021	-0.008	7.860	-0.131	-0.131	0.000	0.000	0.000	0.000
91	B	111	ASN	0	0.038	0.029	8.944	-2.762	-2.762	0.000	0.000	0.000	0.000
92	B	112	SER	0	0.043	0.028	7.619	-0.772	-0.772	0.000	0.000	0.000	0.000
93	B	113	TYR	0	0.049	0.034	5.521	0.153	0.153	0.000	0.000	0.000	0.000
94	B	114	LEU	0	0.006	0.010	7.388	1.026	1.026	0.000	0.000	0.000	0.000
95	B	115	ALA	0	-0.010	-0.011	10.736	1.391	1.391	0.000	0.000	0.000	0.000
96	B	116	THR	0	0.007	-0.003	8.325	1.355	1.355	0.000	0.000	0.000	0.000
97	B	117	ALA	0	0.022	0.023	9.893	0.900	0.900	0.000	0.000	0.000	0.000
98	B	118	LEU	0	0.008	0.006	11.332	1.421	1.421	0.000	0.000	0.000	0.000
99	B	119	LEU	0	0.006	0.013	13.583	1.214	1.214	0.000	0.000	0.000	0.000
100	B	120	THR	0	-0.015	-0.007	11.771	0.872	0.872	0.000	0.000	0.000	0.000
101	B	121	LEU	0	0.029	0.012	14.273	0.928	0.928	0.000	0.000	0.000	0.000
102	B	122	GLN	0	-0.081	-0.038	16.535	1.649	1.649	0.000	0.000	0.000	0.000
103	B	123	GLN	0	-0.030	-0.037	15.577	1.117	1.117	0.000	0.000	0.000	0.000
104	B	124	ILE	0	-0.042	-0.001	15.127	0.163	0.163	0.000	0.000	0.000	0.000
105	B	125	GLU	-1	-0.818	-0.893	19.194	-12.575	-12.575	0.000	0.000	0.000	0.000
106	B	126	LEU	0	-0.004	-0.008	17.319	-0.239	-0.239	0.000	0.000	0.000	0.000
107	B	127	LYS	1	0.923	0.972	21.322	11.634	11.634	0.000	0.000	0.000	0.000
108	B	128	PHE	0	0.037	0.005	17.599	-0.273	-0.273	0.000	0.000	0.000	0.000
109	B	129	ASN	0	0.001	-0.006	22.979	0.887	0.887	0.000	0.000	0.000	0.000
110	B	130	PRO	0	0.057	0.045	21.182	0.439	0.439	0.000	0.000	0.000	0.000
111	B	131	PRO	0	0.011	0.028	24.317	-0.265	-0.265	0.000	0.000	0.000	0.000
112	B	132	ALA	0	0.050	0.039	21.805	-0.115	-0.115	0.000	0.000	0.000	0.000
113	B	133	LEU	0	-0.009	-0.012	18.003	-0.288	-0.288	0.000	0.000	0.000	0.000
114	B	134	GLN	0	0.007	0.014	22.224	-0.377	-0.377	0.000	0.000	0.000	0.000
115	B	135	ASP	-1	-0.779	-0.856	24.885	-10.773	-10.773	0.000	0.000	0.000	0.000
116	B	136	ALA	0	-0.085	-0.035	21.799	0.084	0.084	0.000	0.000	0.000	0.000
117	B	137	TYR	0	-0.020	-0.013	19.423	0.027	0.027	0.000	0.000	0.000	0.000
118	B	138	TYR	0	0.012	-0.010	22.391	-0.059	-0.059	0.000	0.000	0.000	0.000
119	B	139	ARG	1	0.935	0.957	25.157	11.699	11.699	0.000	0.000	0.000	0.000
120	B	140	ALA	0	0.024	0.019	20.766	0.047	0.047	0.000	0.000	0.000	0.000
121	B	141	ARG	1	0.825	0.933	22.908	12.644	12.644	0.000	0.000	0.000	0.000
122	B	142	ALA	0	-0.022	-0.019	23.893	0.174	0.174	0.000	0.000	0.000	0.000
123	B	143	GLY	0	0.000	0.003	24.352	0.310	0.310	0.000	0.000	0.000	0.000
124	B	144	GLU	-1	-0.882	-0.949	23.963	-12.683	-12.683	0.000	0.000	0.000	0.000
125	B	145	ALA	0	0.018	-0.005	19.517	-0.096	-0.096	0.000	0.000	0.000	0.000
126	B	146	ALA	0	0.024	0.054	19.596	-0.812	-0.812	0.000	0.000	0.000	0.000
127	B	147	ASN	0	-0.019	-0.022	18.705	-0.435	-0.435	0.000	0.000	0.000	0.000
128	B	148	PHE	0	0.046	0.019	17.845	-0.461	-0.461	0.000	0.000	0.000	0.000
129	B	149	CYS	0	-0.027	-0.027	15.449	-0.931	-0.931	0.000	0.000	0.000	0.000
130	B	150	ALA	0	-0.035	-0.005	14.342	-0.978	-0.978	0.000	0.000	0.000	0.000
131	B	151	LEU	0	0.032	0.010	14.343	-0.390	-0.390	0.000	0.000	0.000	0.000
132	B	152	ILE	0	-0.028	0.000	11.796	-0.514	-0.514	0.000	0.000	0.000	0.000
133	B	153	LEU	0	0.001	-0.003	8.787	-0.910	-0.910	0.000	0.000	0.000	0.000
134	B	154	ALA	0	-0.003	0.005	9.921	-0.605	-0.605	0.000	0.000	0.000	0.000
135	B	155	TYR	0	-0.033	-0.052	11.687	-0.153	-0.153	0.000	0.000	0.000	0.000
136	B	156	CYS	0	-0.071	0.008	8.795	-0.620	-0.620	0.000	0.000	0.000	0.000
137	B	157	ASN	0	-0.053	-0.021	8.002	-0.377	-0.377	0.000	0.000	0.000	0.000
138	B	158	LYS	1	0.853	0.942	2.957	36.454	37.267	0.025	-0.137	-0.700	0.001
139	B	159	THR	0	0.058	0.030	5.133	3.138	3.138	0.000	0.000	0.000	0.000
140	B	160	VAL	0	0.001	-0.012	7.110	-1.847	-1.847	0.000	0.000	0.000	0.000
141	B	161	GLY	0	0.003	-0.003	8.404	0.358	0.358	0.000	0.000	0.000	0.000
142	B	162	GLU	-1	-0.907	-0.932	1.809	-62.735	-63.853	14.836	-6.756	-6.963	-0.085
143	B	163	LEU	0	0.021	0.018	2.523	-2.644	2.103	2.825	-1.541	-6.031	0.014
144	B	164	GLY	0	0.006	-0.027	2.710	-6.818	-4.068	0.838	-1.565	-2.023	-0.016
145	B	165	ASP	-1	-0.740	-0.880	1.892	-101.080	-97.162	14.475	-7.442	-10.951	-0.056
146	B	166	VAL	0	0.015	0.006	2.951	7.771	7.046	0.135	1.286	-0.695	0.001
147	B	167	ARG	1	0.918	0.952	4.195	52.839	53.483	0.001	-0.043	-0.602	0.000
148	B	168	GLU	-1	-0.860	-0.922	4.028	-32.946	-32.441	0.001	-0.059	-0.447	0.000
149	B	169	THR	0	-0.049	-0.039	6.945	4.681	4.681	0.000	0.000	0.000	0.000
150	B	170	MET	0	0.012	-0.001	8.870	3.522	3.522	0.000	0.000	0.000	0.000
151	B	171	SER	0	-0.057	-0.034	9.876	2.464	2.464	0.000	0.000	0.000	0.000
152	B	172	TYR	0	-0.006	-0.013	7.883	2.641	2.641	0.000	0.000	0.000	0.000
153	B	173	LEU	0	0.011	-0.009	13.113	1.787	1.787	0.000	0.000	0.000	0.000
154	B	174	PHE	0	-0.012	-0.024	13.594	1.096	1.096	0.000	0.000	0.000	0.000
155	B	175	GLN	0	-0.012	-0.002	13.870	1.527	1.527	0.000	0.000	0.000	0.000
156	B	176	HIS	0	-0.035	0.003	17.255	1.273	1.273	0.000	0.000	0.000	0.000
157	B	177	ALA	0	-0.026	-0.018	19.135	0.474	0.474	0.000	0.000	0.000	0.000
158	B	178	ASN	0	-0.054	-0.024	20.880	0.137	0.137	0.000	0.000	0.000	0.000
159	B	179	LEU	0	0.025	-0.008	18.758	0.028	0.028	0.000	0.000	0.000	0.000
160	B	180	ASP	-1	-0.861	-0.909	22.572	-10.878	-10.878	0.000	0.000	0.000	0.000
161	B	181	SER	0	-0.027	-0.027	25.823	0.188	0.188	0.000	0.000	0.000	0.000
162	B	182	CYS	0	-0.046	0.006	21.739	-0.030	-0.030	0.000	0.000	0.000	0.000
163	B	183	LYS	1	0.879	0.949	23.840	11.101	11.101	0.000	0.000	0.000	0.000
164	B	184	ARG	1	0.863	0.930	15.013	16.123	16.123	0.000	0.000	0.000	0.000
165	B	185	VAL	0	-0.013	-0.005	22.343	0.072	0.072	0.000	0.000	0.000	0.000
166	B	186	LEU	0	-0.002	-0.004	17.814	-0.183	-0.183	0.000	0.000	0.000	0.000
167	B	187	ASN	0	0.005	-0.015	22.290	0.359	0.359	0.000	0.000	0.000	0.000
168	B	188	VAL	0	0.011	-0.006	20.705	-0.450	-0.450	0.000	0.000	0.000	0.000
169	B	189	VAL	0	0.057	0.040	23.216	0.406	0.406	0.000	0.000	0.000	0.000
170	B	190	CYS	0	-0.061	-0.003	24.631	-0.250	-0.250	0.000	0.000	0.000	0.000
171	B	191	LYS	1	0.999	0.990	25.997	9.758	9.758	0.000	0.000	0.000	0.000
172	B	192	THR	0	-0.025	-0.025	27.967	0.153	0.153	0.000	0.000	0.000	0.000
173	B	193	CYS	0	0.031	-0.016	27.444	0.129	0.129	0.000	0.000	0.000	0.000
174	B	194	GLY	0	0.057	0.051	29.313	0.197	0.197	0.000	0.000	0.000	0.000
175	B	195	GLN	0	0.003	0.009	27.614	-0.580	-0.580	0.000	0.000	0.000	0.000
176	B	196	GLN	0	-0.008	-0.010	25.619	0.030	0.030	0.000	0.000	0.000	0.000
177	B	197	GLN	0	0.035	0.025	25.203	-0.685	-0.685	0.000	0.000	0.000	0.000
178	B	198	THR	0	-0.022	-0.012	21.900	-0.171	-0.171	0.000	0.000	0.000	0.000
179	B	199	THR	0	0.028	-0.002	23.422	-0.048	-0.048	0.000	0.000	0.000	0.000
180	B	200	LEU	0	-0.019	-0.008	17.315	-0.074	-0.074	0.000	0.000	0.000	0.000
181	B	201	LYS	1	0.855	0.896	20.919	11.766	11.766	0.000	0.000	0.000	0.000
182	B	202	GLY	0	0.055	0.038	20.085	-0.311	-0.311	0.000	0.000	0.000	0.000
183	B	203	VAL	0	0.071	0.029	13.829	-0.085	-0.085	0.000	0.000	0.000	0.000
184	B	204	GLU	-1	-0.872	-0.947	13.952	-19.197	-19.197	0.000	0.000	0.000	0.000
185	B	205	ALA	0	-0.068	-0.025	16.022	0.148	0.148	0.000	0.000	0.000	0.000
186	B	206	VAL	0	0.023	0.009	15.471	0.345	0.345	0.000	0.000	0.000	0.000
187	B	207	MET	0	-0.014	0.009	10.621	-1.009	-1.009	0.000	0.000	0.000	0.000
188	B	208	TYR	0	-0.037	-0.009	11.778	1.306	1.306	0.000	0.000	0.000	0.000
189	B	209	MET	0	0.008	0.014	6.651	-3.103	-3.103	0.000	0.000	0.000	0.000
190	B	210	GLY	0	-0.002	-0.007	8.207	1.498	1.498	0.000	0.000	0.000	0.000
191	B	211	THR	0	-0.031	-0.023	9.162	0.421	0.421	0.000	0.000	0.000	0.000
192	B	212	LEU	0	0.083	0.057	7.209	-0.055	-0.055	0.000	0.000	0.000	0.000
193	B	213	SER	0	-0.014	0.016	11.283	0.975	0.975	0.000	0.000	0.000	0.000
194	B	214	TYR	0	-0.002	-0.044	15.081	0.000	0.000	0.000	0.000	0.000	0.000
195	B	215	GLU	-1	-0.803	-0.890	17.268	-11.798	-11.798	0.000	0.000	0.000	0.000
196	B	216	GLN	0	-0.015	-0.020	16.758	0.647	0.647	0.000	0.000	0.000	0.000
197	B	217	PHE	0	0.012	0.006	15.745	0.353	0.353	0.000	0.000	0.000	0.000
198	B	218	LYS	1	0.844	0.909	17.684	12.946	12.946	0.000	0.000	0.000	0.000
199	B	219	LYS	1	0.863	0.950	21.134	13.057	13.057	0.000	0.000	0.000	0.000
200	B	220	GLY	0	-0.002	-0.004	20.192	0.471	0.471	0.000	0.000	0.000	0.000
201	B	221	VAL	0	-0.046	-0.018	13.946	-0.188	-0.188	0.000	0.000	0.000	0.000
202	B	222	GLN	0	-0.015	-0.014	16.943	0.157	0.157	0.000	0.000	0.000	0.000
203	B	223	ILE	0	0.002	0.000	13.782	-0.832	-0.832	0.000	0.000	0.000	0.000
204	B	224	PRO	0	0.036	0.026	14.283	0.812	0.812	0.000	0.000	0.000	0.000
205	B	225	CYS	0	-0.054	-0.019	17.335	0.103	0.103	0.000	0.000	0.000	0.000
206	B	226	THR	0	0.090	0.023	20.536	0.013	0.013	0.000	0.000	0.000	0.000
207	B	227	CYS	0	-0.028	0.006	21.896	0.239	0.239	0.000	0.000	0.000	0.000
208	B	228	GLY	0	0.036	0.020	21.160	0.370	0.370	0.000	0.000	0.000	0.000
209	B	229	LYS	1	0.855	0.907	20.991	9.949	9.949	0.000	0.000	0.000	0.000
210	B	230	GLN	0	0.052	0.032	16.611	-0.808	-0.808	0.000	0.000	0.000	0.000
211	B	231	ALA	0	-0.044	-0.015	19.641	0.561	0.561	0.000	0.000	0.000	0.000
212	B	232	THR	0	0.040	0.019	19.500	-0.453	-0.453	0.000	0.000	0.000	0.000
213	B	233	LYS	1	0.865	0.948	17.381	14.018	14.018	0.000	0.000	0.000	0.000
214	B	234	TYR	0	0.032	0.018	19.323	-0.441	-0.441	0.000	0.000	0.000	0.000
215	B	235	LEU	0	-0.018	0.008	19.222	0.233	0.233	0.000	0.000	0.000	0.000
216	B	236	VAL	0	0.001	0.009	21.734	0.323	0.323	0.000	0.000	0.000	0.000
217	B	237	GLN	0	0.008	-0.008	24.388	0.165	0.165	0.000	0.000	0.000	0.000
218	B	238	GLN	0	0.023	0.019	19.960	-0.614	-0.614	0.000	0.000	0.000	0.000
219	B	239	GLU	-1	-0.813	-0.876	23.794	-10.092	-10.092	0.000	0.000	0.000	0.000
220	B	240	SER	0	0.002	-0.013	20.264	-0.123	-0.123	0.000	0.000	0.000	0.000
221	B	241	PRO	0	0.065	0.041	21.526	0.122	0.122	0.000	0.000	0.000	0.000
222	B	242	PHE	0	-0.015	-0.015	14.938	-0.191	-0.191	0.000	0.000	0.000	0.000
223	B	243	VAL	0	-0.021	0.002	15.231	0.109	0.109	0.000	0.000	0.000	0.000
224	B	244	MET	0	-0.023	0.003	7.956	0.529	0.529	0.000	0.000	0.000	0.000
225	B	245	MET	0	-0.075	-0.013	11.181	0.513	0.513	0.000	0.000	0.000	0.000
226	B	246	SER	0	0.004	-0.037	5.806	0.501	0.501	0.000	0.000	0.000	0.000
227	B	247	ALA	0	-0.045	-0.030	5.655	2.830	2.830	0.000	0.000	0.000	0.000
228	B	248	PRO	0	0.001	-0.001	2.453	-6.336	-3.614	1.429	-0.890	-3.261	0.008
229	B	249	PRO	0	0.000	0.013	2.651	-1.557	2.253	1.922	-1.014	-4.718	0.010
230	B	250	ALA	0	0.026	0.019	5.144	1.909	2.019	-0.001	-0.008	-0.101	0.000
231	B	251	GLN	0	0.011	-0.007	8.949	0.002	0.002	0.000	0.000	0.000	0.000
232	B	252	TYR	0	-0.061	-0.029	11.037	0.935	0.935	0.000	0.000	0.000	0.000
233	B	253	NME	0	0.074	0.038	12.834	0.649	0.649	0.000	0.000	0.000	0.000
234	B	256	ACE	0	0.003	-0.031	21.079	-0.032	-0.032	0.000	0.000	0.000	0.000
235	B	257	GLY	0	0.041	0.032	20.993	0.277	0.277	0.000	0.000	0.000	0.000
236	B	258	THR	0	-0.029	-0.016	19.575	0.137	0.137	0.000	0.000	0.000	0.000
237	B	259	PHE	0	-0.054	-0.016	14.447	-0.307	-0.307	0.000	0.000	0.000	0.000
238	B	260	THR	0	-0.010	0.024	16.480	0.445	0.445	0.000	0.000	0.000	0.000
239	B	261	CYS	0	-0.007	-0.014	13.948	-0.030	-0.030	0.000	0.000	0.000	0.000
240	B	262	ALA	0	0.040	0.027	10.566	-0.309	-0.309	0.000	0.000	0.000	0.000
241	B	263	SER	0	-0.001	0.015	6.407	0.567	0.567	0.000	0.000	0.000	0.000
242	B	264	GLU	-1	-0.819	-0.889	7.065	-24.643	-24.643	0.000	0.000	0.000	0.000
243	B	265	TYR	0	-0.012	-0.022	2.553	-11.980	-7.096	4.946	-2.413	-7.417	-0.027
244	B	266	THR	0	-0.028	-0.007	5.412	2.607	2.607	0.000	0.000	0.000	0.000
245	B	267	GLY	0	0.046	0.005	5.981	-0.351	-0.351	0.000	0.000	0.000	0.000
246	B	268	ASN	0	0.008	0.010	2.690	-2.328	-1.668	0.220	-0.194	-0.687	-0.001
247	B	269	TYR	0	0.016	0.000	2.417	-22.974	-12.558	7.907	-3.778	-14.544	-0.002
248	B	270	GLN	0	0.006	-0.005	2.831	-14.356	-10.311	0.918	-1.364	-3.600	-0.019
249	B	271	CYS	0	0.005	0.009	4.284	3.144	3.581	-0.001	-0.017	-0.419	0.000
250	B	272	GLY	0	0.022	0.002	4.981	0.040	0.040	0.000	0.000	0.000	0.000
251	B	273	HIS	0	-0.108	-0.053	5.806	-0.657	-0.657	0.000	0.000	0.000	0.000
252	B	274	TYR	0	0.017	-0.001	2.350	-10.457	-8.628	2.995	-1.145	-3.680	-0.013
253	B	275	LYS	1	0.863	0.938	7.315	27.654	27.654	0.000	0.000	0.000	0.000
254	B	276	HIS	0	0.026	0.021	9.242	-2.779	-2.779	0.000	0.000	0.000	0.000
255	B	277	ILE	0	0.004	0.007	11.824	1.515	1.515	0.000	0.000	0.000	0.000
256	B	278	THR	0	-0.035	-0.038	13.963	-0.021	-0.021	0.000	0.000	0.000	0.000
257	B	279	SER	0	-0.037	-0.017	16.968	0.639	0.639	0.000	0.000	0.000	0.000
258	B	280	LYS	1	0.904	0.936	19.703	14.270	14.270	0.000	0.000	0.000	0.000
259	B	281	GLU	-1	-0.808	-0.883	23.069	-11.395	-11.395	0.000	0.000	0.000	0.000
260	B	282	THR	0	-0.025	-0.014	23.445	0.358	0.358	0.000	0.000	0.000	0.000
261	B	283	LEU	0	-0.008	0.026	17.674	-0.311	-0.311	0.000	0.000	0.000	0.000
262	B	284	TYR	0	-0.030	-0.033	19.032	0.391	0.391	0.000	0.000	0.000	0.000
263	B	285	CYS	0	0.008	-0.002	14.463	-1.122	-1.122	0.000	0.000	0.000	0.000
264	B	286	ILE	0	-0.016	-0.007	15.061	0.933	0.933	0.000	0.000	0.000	0.000
265	B	287	ASP	-1	-0.804	-0.887	12.638	-23.250	-23.250	0.000	0.000	0.000	0.000
266	B	288	GLY	0	0.113	0.068	14.150	0.738	0.738	0.000	0.000	0.000	0.000
267	B	289	NME	0	-0.080	-0.030	15.354	0.904	0.904	0.000	0.000	0.000	0.000
268	B	289	ACE	0	-0.047	-0.054	17.088	-0.027	-0.027	0.000	0.000	0.000	0.000
269	B	290	LEU	0	-0.040	-0.029	17.659	0.994	0.994	0.000	0.000	0.000	0.000
270	B	291	LEU	0	0.030	0.008	18.208	-0.659	-0.659	0.000	0.000	0.000	0.000
271	B	292	THR	0	-0.018	0.004	18.670	0.636	0.636	0.000	0.000	0.000	0.000
272	B	293	LYS	1	0.873	0.924	19.937	11.109	11.109	0.000	0.000	0.000	0.000
273	B	294	SER	0	-0.010	-0.015	20.409	0.443	0.443	0.000	0.000	0.000	0.000
274	B	295	SER	0	0.025	0.001	22.320	-0.072	-0.072	0.000	0.000	0.000	0.000
275	B	296	GLU	-1	-0.889	-0.924	20.300	-13.309	-13.309	0.000	0.000	0.000	0.000
276	B	297	TYR	0	-0.089	-0.074	13.070	0.243	0.243	0.000	0.000	0.000	0.000
277	B	298	LYS	1	0.930	0.979	14.866	16.710	16.710	0.000	0.000	0.000	0.000
278	B	299	GLY	0	0.024	0.012	12.311	0.262	0.262	0.000	0.000	0.000	0.000
279	B	300	PRO	0	-0.018	0.001	7.483	0.560	0.560	0.000	0.000	0.000	0.000
280	B	301	ILE	0	-0.013	0.000	7.040	-2.851	-2.851	0.000	0.000	0.000	0.000
281	B	302	THR	0	-0.009	-0.028	2.778	-6.698	-5.140	1.194	-0.754	-1.998	-0.010
282	B	303	ASP	-1	-0.767	-0.867	4.465	-46.868	-46.651	-0.001	-0.018	-0.198	0.000
283	B	304	VAL	0	-0.038	-0.018	7.171	1.250	1.250	0.000	0.000	0.000	0.000
284	B	305	PHE	0	0.022	-0.001	10.022	0.093	0.093	0.000	0.000	0.000	0.000
285	B	306	TYR	0	-0.017	-0.048	13.778	1.232	1.232	0.000	0.000	0.000	0.000
286	B	307	LYS	1	0.841	0.896	17.362	12.700	12.700	0.000	0.000	0.000	0.000
287	B	308	GLU	-1	-0.837	-0.894	20.731	-12.387	-12.387	0.000	0.000	0.000	0.000
288	B	309	ASN	0	-0.019	0.004	22.903	0.279	0.279	0.000	0.000	0.000	0.000
289	B	310	SER	0	-0.046	-0.051	26.214	-0.004	-0.004	0.000	0.000	0.000	0.000
290	B	311	TYR	0	0.007	0.006	24.200	0.196	0.196	0.000	0.000	0.000	0.000
291	B	312	THR	0	-0.045	-0.037	26.565	0.061	0.061	0.000	0.000	0.000	0.000
292	B	313	THR	0	-0.002	-0.005	24.632	0.132	0.132	0.000	0.000	0.000	0.000
293	B	314	THR	0	-0.014	-0.014	27.587	0.204	0.204	0.000	0.000	0.000	0.000
294	B	315	ILE	0	-0.031	-0.003	26.928	0.209	0.209	0.000	0.000	0.000	0.000
295	B	316	LYS	0	-0.016	0.000	30.494	0.696	0.696	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #296(B:402:GYX )