FMO DATABASE

FMODB ID: K3743

Calculation Name: 2YN7-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YN7

Chain ID: A

ChEMBL ID:

UniProt ID: O50955

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2717039.89512
FMO2-HF: Nuclear repulsion	2627240.058889
FMO2-HF: Total energy	-89799.836231
FMO2-MP2: Total energy	-90061.521498

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:192:ACE )

Summations of interaction energy for fragment #1(A:192:ACE )

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.
3.179	3.889	-0.008	-0.312	-0.391	0

Interaction energy analysis for fragmet #1(A:192:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.025

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].
3	A	194	LYS	1	0.991	1.013	3.782	1.644	2.354	-0.008	-0.312	-0.391
4	A	195	LEU	0	0.007	0.018	6.783	0.233	0.233	0.000	0.000	0.000
5	A	196	GLN	0	0.100	0.026	5.339	0.279	0.279	0.000	0.000	0.000
6	A	197	THR	0	-0.001	0.013	5.897	0.381	0.381	0.000	0.000	0.000
7	A	198	LEU	0	-0.022	-0.003	8.051	0.121	0.121	0.000	0.000	0.000
8	A	199	LYS	1	0.889	0.935	10.855	0.501	0.501	0.000	0.000	0.000
9	A	200	ASN	0	0.018	0.000	8.618	0.043	0.043	0.000	0.000	0.000
10	A	201	GLU	-1	-0.959	-0.980	11.766	-0.056	-0.056	0.000	0.000	0.000
11	A	202	LEU	0	-0.039	-0.016	13.670	0.029	0.029	0.000	0.000	0.000
12	A	203	ILE	0	0.036	0.022	13.869	0.018	0.018	0.000	0.000	0.000
13	A	204	ARG	1	0.860	0.938	14.846	0.023	0.023	0.000	0.000	0.000
14	A	205	ALA	0	-0.003	-0.008	17.255	0.013	0.013	0.000	0.000	0.000
15	A	206	ILE	0	0.027	0.006	19.554	0.008	0.008	0.000	0.000	0.000
16	A	207	SER	0	0.026	0.004	19.840	0.009	0.009	0.000	0.000	0.000
17	A	208	GLU	-1	-0.908	-0.942	19.498	-0.001	-0.001	0.000	0.000	0.000
18	A	209	GLU	-1	-0.880	-0.957	23.229	-0.028	-0.028	0.000	0.000	0.000
19	A	210	LYS	1	0.934	0.959	24.522	0.060	0.060	0.000	0.000	0.000
20	A	211	ASN	0	0.002	0.012	23.893	0.001	0.001	0.000	0.000	0.000
21	A	212	LYS	1	0.922	0.971	26.447	0.022	0.022	0.000	0.000	0.000
22	A	213	THR	0	-0.076	-0.023	29.427	0.002	0.002	0.000	0.000	0.000
23	A	214	GLN	0	-0.037	-0.029	28.909	0.001	0.001	0.000	0.000	0.000
24	A	215	ASN	0	-0.036	-0.012	30.654	0.003	0.003	0.000	0.000	0.000
25	A	216	ASN	0	-0.010	0.006	32.713	0.004	0.004	0.000	0.000	0.000
26	A	217	PHE	0	-0.038	-0.033	32.809	0.002	0.002	0.000	0.000	0.000
27	A	218	GLY	0	0.001	0.011	36.497	0.002	0.002	0.000	0.000	0.000
28	A	219	PHE	0	0.005	0.015	39.205	0.000	0.000	0.000	0.000	0.000
29	A	220	ARG	1	0.909	0.941	40.858	0.004	0.004	0.000	0.000	0.000
30	A	221	GLU	-1	-0.749	-0.798	44.281	-0.010	-0.010	0.000	0.000	0.000
31	A	222	THR	0	-0.012	0.007	46.107	0.001	0.001	0.000	0.000	0.000
32	A	223	TYR	0	0.021	-0.007	49.451	-0.001	-0.001	0.000	0.000	0.000
33	A	224	ASP	-1	-0.856	-0.938	52.629	-0.006	-0.006	0.000	0.000	0.000
34	A	225	GLN	0	0.005	-0.033	49.210	-0.001	-0.001	0.000	0.000	0.000
35	A	226	PHE	0	0.012	-0.017	45.123	-0.001	-0.001	0.000	0.000	0.000
36	A	227	LYS	1	0.872	0.939	49.735	0.004	0.004	0.000	0.000	0.000
37	A	228	MET	0	-0.039	-0.005	46.549	-0.001	-0.001	0.000	0.000	0.000
38	A	229	LYS	1	0.867	0.955	51.850	0.007	0.007	0.000	0.000	0.000
39	A	230	ASP	-1	-0.862	-0.923	53.365	-0.008	-0.008	0.000	0.000	0.000
40	A	231	SER	0	0.066	0.011	54.000	0.000	0.000	0.000	0.000	0.000
41	A	232	ALA	0	-0.022	-0.015	50.036	-0.001	-0.001	0.000	0.000	0.000
42	A	233	PHE	0	-0.043	-0.026	45.730	-0.001	-0.001	0.000	0.000	0.000
43	A	234	GLU	-1	-0.863	-0.912	50.781	-0.011	-0.011	0.000	0.000	0.000
44	A	235	LEU	0	-0.083	-0.022	52.693	-0.001	-0.001	0.000	0.000	0.000
45	A	236	LEU	0	-0.034	-0.028	47.107	-0.001	-0.001	0.000	0.000	0.000
46	A	237	ASP	-1	-0.856	-0.911	50.111	-0.017	-0.017	0.000	0.000	0.000
47	A	238	VAL	0	-0.076	-0.035	44.239	-0.001	-0.001	0.000	0.000	0.000
48	A	239	ILE	0	0.045	0.016	41.969	-0.001	-0.001	0.000	0.000	0.000
49	A	240	SER	0	-0.138	-0.075	39.675	-0.002	-0.002	0.000	0.000	0.000
50	A	241	SER	0	-0.113	-0.093	41.692	-0.001	-0.001	0.000	0.000	0.000
51	A	242	ALA	0	0.065	0.057	42.467	0.001	0.001	0.000	0.000	0.000
52	A	243	LYS	1	0.849	0.925	38.867	0.029	0.029	0.000	0.000	0.000
53	A	244	VAL	0	0.043	0.023	42.113	0.001	0.001	0.000	0.000	0.000
54	A	245	TYR	0	-0.064	-0.037	45.627	-0.002	-0.002	0.000	0.000	0.000
55	A	246	ASP	-1	-0.818	-0.919	47.629	-0.021	-0.021	0.000	0.000	0.000
56	A	247	ARG	1	0.971	0.978	47.428	0.027	0.027	0.000	0.000	0.000
57	A	248	SER	0	-0.022	-0.015	50.121	0.001	0.001	0.000	0.000	0.000
58	A	249	TYR	0	-0.058	-0.022	50.669	0.001	0.001	0.000	0.000	0.000
59	A	250	ALA	0	-0.027	-0.001	48.516	0.000	0.000	0.000	0.000	0.000
60	A	251	PRO	0	0.030	0.021	48.205	0.001	0.001	0.000	0.000	0.000
61	A	252	GLN	0	0.050	0.024	50.039	-0.001	-0.001	0.000	0.000	0.000
62	A	253	LEU	0	-0.011	0.017	45.382	0.000	0.000	0.000	0.000	0.000
63	A	254	ASN	0	0.054	0.032	48.703	0.000	0.000	0.000	0.000	0.000
64	A	255	SER	0	-0.039	-0.029	51.067	0.001	0.001	0.000	0.000	0.000
65	A	256	ASN	0	-0.026	-0.022	50.361	0.000	0.000	0.000	0.000	0.000
66	A	257	THR	0	0.006	0.010	49.312	0.000	0.000	0.000	0.000	0.000
67	A	258	PRO	0	0.040	0.004	45.207	0.000	0.000	0.000	0.000	0.000
68	A	259	GLU	-1	-0.894	-0.953	43.845	-0.019	-0.019	0.000	0.000	0.000
69	A	260	ALA	0	0.019	0.013	44.186	-0.001	-0.001	0.000	0.000	0.000
70	A	261	GLU	-1	-0.925	-0.949	44.278	-0.010	-0.010	0.000	0.000	0.000
71	A	262	ASN	0	-0.065	-0.034	37.927	-0.002	-0.002	0.000	0.000	0.000
72	A	263	GLU	-1	-0.705	-0.848	40.297	-0.026	-0.026	0.000	0.000	0.000
73	A	264	ARG	1	0.799	0.864	41.737	0.012	0.012	0.000	0.000	0.000
74	A	265	ASN	0	-0.022	-0.032	39.181	0.001	0.001	0.000	0.000	0.000
75	A	266	LYS	1	0.883	0.967	35.721	0.028	0.028	0.000	0.000	0.000
76	A	267	PHE	0	0.034	0.009	38.299	-0.001	-0.001	0.000	0.000	0.000
77	A	268	TYR	0	-0.028	-0.060	40.132	0.000	0.000	0.000	0.000	0.000
78	A	269	ALA	0	0.046	0.033	34.635	0.001	0.001	0.000	0.000	0.000
79	A	270	LEU	0	-0.086	-0.017	35.402	-0.001	-0.001	0.000	0.000	0.000
80	A	271	MET	0	-0.085	-0.028	36.844	0.000	0.000	0.000	0.000	0.000
81	A	272	ASP	-1	-0.891	-0.943	33.815	-0.011	-0.011	0.000	0.000	0.000
82	A	273	PHE	0	-0.082	-0.052	34.219	0.002	0.002	0.000	0.000	0.000
83	A	274	ASP	-1	-0.871	-0.914	38.372	0.000	0.000	0.000	0.000	0.000
84	A	275	GLN	0	0.014	-0.017	40.263	-0.001	-0.001	0.000	0.000	0.000
85	A	276	TYR	0	-0.007	-0.013	43.691	0.000	0.000	0.000	0.000	0.000
86	A	277	LYS	1	0.908	0.975	39.372	0.010	0.010	0.000	0.000	0.000
87	A	278	ILE	0	-0.041	-0.024	41.037	-0.001	-0.001	0.000	0.000	0.000
88	A	279	GLU	-1	-0.865	-0.917	44.889	-0.005	-0.005	0.000	0.000	0.000
89	A	280	GLN	0	0.039	0.010	46.499	-0.001	-0.001	0.000	0.000	0.000
90	A	281	PHE	0	0.005	-0.019	45.818	-0.001	-0.001	0.000	0.000	0.000
91	A	282	GLY	0	0.032	-0.006	47.941	-0.001	-0.001	0.000	0.000	0.000
92	A	283	SER	0	-0.025	-0.001	50.067	0.000	0.000	0.000	0.000	0.000
93	A	284	ILE	0	-0.003	0.001	49.749	0.000	0.000	0.000	0.000	0.000
94	A	285	MET	0	-0.083	-0.039	49.501	-0.001	-0.001	0.000	0.000	0.000
95	A	286	GLU	-1	-0.887	-0.951	52.859	-0.006	-0.006	0.000	0.000	0.000
96	A	287	ALA	0	-0.020	-0.002	55.803	0.000	0.000	0.000	0.000	0.000
97	A	288	LEU	0	-0.042	-0.030	53.261	0.000	0.000	0.000	0.000	0.000
98	A	289	TYR	0	-0.018	-0.031	56.451	-0.001	-0.001	0.000	0.000	0.000
99	A	290	ASN	0	-0.010	0.015	58.269	0.000	0.000	0.000	0.000	0.000
100	A	291	GLU	-1	-0.934	-0.954	61.219	-0.008	-0.008	0.000	0.000	0.000
101	A	292	ASN	0	0.046	0.001	60.811	0.000	0.000	0.000	0.000	0.000
102	A	293	GLN	0	-0.019	0.002	60.666	0.000	0.000	0.000	0.000	0.000
103	A	294	ASN	0	-0.062	-0.047	56.993	-0.001	-0.001	0.000	0.000	0.000
104	A	295	HIS	0	-0.016	-0.010	55.952	-0.001	-0.001	0.000	0.000	0.000
105	A	296	SER	0	-0.026	-0.024	54.686	-0.001	-0.001	0.000	0.000	0.000
106	A	297	LEU	0	0.036	0.033	51.635	-0.001	-0.001	0.000	0.000	0.000
107	A	298	ILE	0	0.031	0.033	51.121	-0.001	-0.001	0.000	0.000	0.000
108	A	299	ARG	1	0.926	0.952	50.059	0.016	0.016	0.000	0.000	0.000
109	A	300	GLU	-1	-0.897	-0.935	48.224	-0.024	-0.024	0.000	0.000	0.000
110	A	301	LEU	0	-0.030	-0.033	46.910	-0.001	-0.001	0.000	0.000	0.000
111	A	302	MET	0	0.013	0.015	45.364	-0.001	-0.001	0.000	0.000	0.000
112	A	303	ILE	0	0.015	0.021	44.408	-0.001	-0.001	0.000	0.000	0.000
113	A	304	SER	0	-0.048	-0.015	42.684	-0.002	-0.002	0.000	0.000	0.000
114	A	305	GLY	0	0.070	0.036	40.612	-0.002	-0.002	0.000	0.000	0.000
115	A	306	LEU	0	0.029	0.009	39.481	-0.002	-0.002	0.000	0.000	0.000
116	A	307	GLY	0	-0.021	-0.012	39.329	-0.002	-0.002	0.000	0.000	0.000
117	A	308	THR	0	-0.059	-0.064	35.682	-0.004	-0.004	0.000	0.000	0.000
118	A	309	GLN	0	-0.013	-0.019	33.009	-0.003	-0.003	0.000	0.000	0.000
119	A	310	ILE	0	0.024	0.014	34.446	-0.003	-0.003	0.000	0.000	0.000
120	A	311	SER	0	0.003	0.001	34.286	-0.004	-0.004	0.000	0.000	0.000
121	A	312	PHE	0	-0.025	-0.010	28.228	-0.006	-0.006	0.000	0.000	0.000
122	A	313	GLU	-1	-0.801	-0.904	29.874	-0.036	-0.036	0.000	0.000	0.000
123	A	314	LEU	0	-0.021	-0.008	30.014	-0.004	-0.004	0.000	0.000	0.000
124	A	315	ALA	0	0.033	0.018	28.667	-0.006	-0.006	0.000	0.000	0.000
125	A	316	LEU	0	-0.030	-0.014	24.972	-0.010	-0.010	0.000	0.000	0.000
126	A	317	GLU	-1	-0.880	-0.946	24.925	-0.075	-0.075	0.000	0.000	0.000
127	A	318	GLU	-1	-0.910	-0.967	26.083	-0.090	-0.090	0.000	0.000	0.000
128	A	319	ILE	0	-0.046	-0.032	21.260	-0.013	-0.013	0.000	0.000	0.000
129	A	320	ASN	0	-0.005	-0.005	21.321	-0.023	-0.023	0.000	0.000	0.000
130	A	321	LYS	1	0.988	0.995	21.497	0.062	0.062	0.000	0.000	0.000
131	A	322	LYS	1	0.843	0.942	22.612	0.098	0.098	0.000	0.000	0.000
132	A	323	ILE	0	-0.027	-0.014	16.418	-0.027	-0.027	0.000	0.000	0.000
133	A	324	GLU	-1	-0.968	-0.973	18.187	-0.149	-0.149	0.000	0.000	0.000
134	A	325	ILE	0	0.011	0.004	19.890	-0.011	-0.011	0.000	0.000	0.000
135	A	326	PHE	0	0.030	0.001	18.573	-0.012	-0.012	0.000	0.000	0.000
136	A	327	ASN	0	0.044	0.012	13.842	-0.095	-0.095	0.000	0.000	0.000
137	A	328	GLN	0	0.020	0.008	16.689	-0.021	-0.021	0.000	0.000	0.000
138	A	329	ASP	-1	-0.890	-0.933	19.339	-0.178	-0.178	0.000	0.000	0.000
139	A	330	TYR	0	-0.073	-0.043	10.246	-0.029	-0.029	0.000	0.000	0.000
140	A	331	LEU	0	-0.048	-0.022	13.866	-0.018	-0.018	0.000	0.000	0.000
141	A	332	ASN	0	-0.076	-0.037	16.772	0.014	0.014	0.000	0.000	0.000
142	A	333	ALA	0	-0.034	-0.017	18.181	0.016	0.016	0.000	0.000	0.000
143	A	334	LYS	1	0.948	0.978	19.078	0.151	0.151	0.000	0.000	0.000
144	A	335	ILE	0	-0.035	-0.009	17.652	0.009	0.009	0.000	0.000	0.000
145	A	336	ASN	0	0.097	0.061	16.354	-0.053	-0.053	0.000	0.000	0.000
146	A	337	SER	0	0.036	-0.014	11.447	0.031	0.031	0.000	0.000	0.000
147	A	338	PHE	0	0.011	0.015	13.580	-0.023	-0.023	0.000	0.000	0.000
148	A	339	ASP	-1	-0.853	-0.935	15.760	-0.218	-0.218	0.000	0.000	0.000
149	A	340	PHE	0	0.036	0.008	12.777	0.014	0.014	0.000	0.000	0.000
150	A	341	THR	0	-0.040	-0.033	12.872	-0.015	-0.015	0.000	0.000	0.000
151	A	342	MET	0	-0.049	-0.024	14.948	0.029	0.029	0.000	0.000	0.000
152	A	343	LYS	1	0.987	1.009	18.601	0.214	0.214	0.000	0.000	0.000
153	A	344	LEU	0	0.007	0.009	13.454	0.018	0.018	0.000	0.000	0.000
154	A	345	LYS	1	0.910	0.954	15.403	0.295	0.295	0.000	0.000	0.000
155	A	346	GLU	-1	-0.923	-0.962	18.422	-0.113	-0.113	0.000	0.000	0.000
156	A	347	LEU	0	0.015	0.008	19.325	0.016	0.016	0.000	0.000	0.000
157	A	348	LYS	1	0.946	0.973	16.747	0.149	0.149	0.000	0.000	0.000
158	A	349	SER	0	-0.078	-0.039	20.291	0.021	0.021	0.000	0.000	0.000
159	A	350	LYS	1	0.963	0.977	23.284	0.109	0.109	0.000	0.000	0.000
160	A	351	LEU	0	0.017	0.012	21.019	0.009	0.009	0.000	0.000	0.000
161	A	352	ASN	0	-0.009	-0.025	21.488	0.015	0.015	0.000	0.000	0.000
162	A	353	GLN	0	0.027	0.032	25.223	0.003	0.003	0.000	0.000	0.000
163	A	354	ILE	0	-0.012	-0.009	27.044	0.007	0.007	0.000	0.000	0.000
164	A	355	LEU	0	-0.027	-0.001	24.201	0.007	0.007	0.000	0.000	0.000
165	A	356	ASP	-1	-0.914	-0.954	28.694	-0.036	-0.036	0.000	0.000	0.000
166	A	357	LYS	1	0.904	0.958	30.644	0.044	0.044	0.000	0.000	0.000
167	A	358	ARG	1	0.857	0.927	31.432	0.027	0.027	0.000	0.000	0.000
168	A	359	LYS	1	0.881	0.938	28.198	0.029	0.029	0.000	0.000	0.000
169	A	360	GLU	-1	-0.928	-0.980	33.959	-0.020	-0.020	0.000	0.000	0.000
170	A	361	TRP	0	-0.003	-0.003	36.492	0.002	0.002	0.000	0.000	0.000
171	A	362	SER	0	0.031	0.007	36.511	0.003	0.003	0.000	0.000	0.000
172	A	363	ARG	1	0.965	0.990	31.967	0.022	0.022	0.000	0.000	0.000
173	A	364	GLN	0	-0.004	0.011	39.549	0.002	0.002	0.000	0.000	0.000
174	A	365	ALA	0	-0.007	-0.001	41.788	0.001	0.001	0.000	0.000	0.000
175	A	366	ASP	-1	-0.831	-0.906	39.679	-0.008	-0.008	0.000	0.000	0.000
176	A	367	GLY	0	-0.037	-0.011	43.129	0.001	0.001	0.000	0.000	0.000
177	A	368	LEU	0	-0.014	-0.012	45.377	0.001	0.001	0.000	0.000	0.000
178	A	369	ILE	0	0.018	0.012	44.564	0.001	0.001	0.000	0.000	0.000
179	A	370	ALA	0	-0.012	0.000	46.420	0.001	0.001	0.000	0.000	0.000
180	A	371	ASN	0	-0.132	-0.059	48.325	0.000	0.000	0.000	0.000	0.000
181	A	372	ALA	0	0.067	0.017	51.060	0.000	0.000	0.000	0.000	0.000
182	A	373	SER	0	-0.051	-0.025	50.028	0.000	0.000	0.000	0.000	0.000
183	A	374	SER	0	-0.018	-0.003	52.175	0.000	0.000	0.000	0.000	0.000
184	A	375	ASN	0	0.010	-0.007	54.822	0.000	0.000	0.000	0.000	0.000
185	A	376	SER	0	0.091	0.058	54.998	0.000	0.000	0.000	0.000	0.000
186	A	377	SER	0	-0.009	-0.009	57.121	0.000	0.000	0.000	0.000	0.000
187	A	378	LEU	0	-0.043	-0.012	59.991	0.000	0.000	0.000	0.000	0.000
188	A	379	SER	0	-0.090	-0.044	59.370	0.000	0.000	0.000	0.000	0.000
189	A	380	ASP	-1	-0.806	-0.885	61.579	-0.008	-0.008	0.000	0.000	0.000
190	A	381	SER	0	0.085	0.037	60.312	0.000	0.000	0.000	0.000	0.000
191	A	382	LYS	1	0.996	1.009	59.601	0.009	0.009	0.000	0.000	0.000
192	A	383	SER	0	-0.089	-0.090	59.633	-0.001	-0.001	0.000	0.000	0.000
193	A	384	LEU	0	0.040	0.039	54.274	0.000	0.000	0.000	0.000	0.000
194	A	385	ALA	0	0.067	0.031	55.211	-0.001	-0.001	0.000	0.000	0.000
195	A	386	GLU	-1	-0.908	-0.963	54.971	-0.013	-0.013	0.000	0.000	0.000
196	A	387	TYR	0	0.033	0.024	50.596	-0.001	-0.001	0.000	0.000	0.000
197	A	388	ILE	0	0.055	0.030	49.679	-0.001	-0.001	0.000	0.000	0.000
198	A	389	LYS	1	0.831	0.898	50.372	0.013	0.013	0.000	0.000	0.000
199	A	390	LYS	1	0.846	0.944	51.412	0.013	0.013	0.000	0.000	0.000
200	A	391	ARG	1	0.873	0.927	49.074	0.012	0.012	0.000	0.000	0.000
201	A	392	TYR	0	0.000	-0.003	45.496	0.000	0.000	0.000	0.000	0.000
202	A	393	LEU	0	0.023	0.028	45.768	-0.001	-0.001	0.000	0.000	0.000
203	A	394	ASP	-1	-0.856	-0.924	45.832	-0.022	-0.022	0.000	0.000	0.000
204	A	395	ASN	0	-0.051	-0.031	41.918	-0.003	-0.003	0.000	0.000	0.000
205	A	396	MET	0	-0.046	-0.014	41.184	-0.002	-0.002	0.000	0.000	0.000
206	A	397	GLN	0	-0.009	-0.033	41.387	-0.002	-0.002	0.000	0.000	0.000
207	A	398	ASN	0	0.004	0.002	40.396	-0.003	-0.003	0.000	0.000	0.000
208	A	399	ALA	0	-0.021	0.001	37.231	-0.003	-0.003	0.000	0.000	0.000
209	A	400	ARG	1	0.978	0.994	36.799	0.029	0.029	0.000	0.000	0.000
210	A	401	GLN	0	0.002	-0.010	37.818	-0.001	-0.001	0.000	0.000	0.000
211	A	402	SER	0	-0.034	-0.006	34.505	-0.003	-0.003	0.000	0.000	0.000
212	A	403	VAL	0	-0.021	-0.002	32.103	-0.004	-0.004	0.000	0.000	0.000
213	A	404	LEU	0	-0.021	0.003	33.205	-0.004	-0.004	0.000	0.000	0.000
214	A	405	GLU	-1	-0.900	-0.966	34.905	-0.051	-0.051	0.000	0.000	0.000
215	A	406	ALA	0	-0.029	-0.005	29.741	-0.005	-0.005	0.000	0.000	0.000
216	A	407	TYR	0	0.017	-0.002	30.292	-0.005	-0.005	0.000	0.000	0.000
217	A	408	ILE	0	0.018	0.004	31.323	-0.004	-0.004	0.000	0.000	0.000
218	A	409	SER	0	-0.097	-0.045	30.268	-0.005	-0.005	0.000	0.000	0.000
219	A	410	ILE	0	-0.047	-0.024	25.710	-0.008	-0.008	0.000	0.000	0.000
220	A	411	MET	-1	-0.904	-0.931	27.750	-0.100	-0.100	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:192:ACE )