FMO DATABASE

FMODB ID: N131Q

Calculation Name: 4EJS-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EJS

Chain ID: A

ChEMBL ID:

UniProt ID: Q02884

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	233
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2901328.344023
FMO2-HF: Nuclear repulsion	2812172.955592
FMO2-HF: Total energy	-89155.388431
FMO2-MP2: Total energy	-89415.960531

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:66:ACE )

Summations of interaction energy for fragment #1(A:66: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.
-2.411	1.47	1.567	-2.715	-2.73	-0.022

Interaction energy analysis for fragmet #1(A:66:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	68	LEU	0	-0.002	-0.010	3.798	1.095	1.899	-0.007	-0.414	-0.382	0.000
4	A	69	ASP	-1	-0.856	-0.917	7.201	-0.361	-0.361	0.000	0.000	0.000	0.000
5	A	70	SER	0	0.010	0.005	10.496	0.012	0.012	0.000	0.000	0.000	0.000
6	A	71	SER	0	-0.113	-0.041	13.399	0.059	0.059	0.000	0.000	0.000	0.000
7	A	72	HIS	0	0.068	0.042	11.842	0.045	0.045	0.000	0.000	0.000	0.000
8	A	73	VAL	0	-0.013	-0.018	15.006	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	74	GLY	0	0.002	-0.017	16.588	0.020	0.020	0.000	0.000	0.000	0.000
10	A	75	VAL	0	-0.037	-0.019	12.499	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	76	ARG	1	0.895	0.944	15.924	0.183	0.183	0.000	0.000	0.000	0.000
12	A	77	PRO	0	-0.015	0.002	17.845	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	78	SER	0	-0.022	0.007	18.994	0.025	0.025	0.000	0.000	0.000	0.000
14	A	79	PRO	0	0.002	-0.007	21.330	0.001	0.001	0.000	0.000	0.000	0.000
15	A	80	ALA	0	0.003	0.011	23.925	0.004	0.004	0.000	0.000	0.000	0.000
16	A	81	THR	0	-0.042	-0.019	19.330	0.002	0.002	0.000	0.000	0.000	0.000
17	A	82	SER	0	0.029	0.016	18.580	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	83	GLN	0	-0.026	-0.018	15.536	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	84	PRO	0	0.054	0.017	12.268	0.040	0.040	0.000	0.000	0.000	0.000
20	A	85	THR	0	-0.026	0.012	14.878	0.004	0.004	0.000	0.000	0.000	0.000
21	A	86	THR	0	0.048	0.022	15.239	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	87	SER	0	-0.010	-0.009	17.528	0.021	0.021	0.000	0.000	0.000	0.000
23	A	88	THR	0	0.008	-0.057	20.410	0.005	0.005	0.000	0.000	0.000	0.000
24	A	89	GLY	0	-0.030	-0.026	22.308	0.011	0.011	0.000	0.000	0.000	0.000
25	A	90	SER	0	-0.050	-0.018	24.218	0.009	0.009	0.000	0.000	0.000	0.000
26	A	91	ALA	0	0.046	0.020	27.037	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	92	ASP	-1	-0.869	-0.933	28.494	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	93	LEU	0	0.068	0.029	25.173	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	94	ASP	-1	-0.730	-0.809	23.473	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	95	SER	0	-0.093	-0.068	25.616	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	96	ILE	0	0.019	0.017	28.275	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	97	LEU	0	-0.030	-0.006	22.148	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	98	GLY	0	-0.050	-0.013	25.379	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	99	HIS	0	-0.042	-0.032	21.003	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	100	MET	0	-0.018	-0.015	22.199	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	101	GLY	0	0.038	0.037	20.950	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	102	LEU	0	-0.024	-0.018	17.345	0.006	0.006	0.000	0.000	0.000	0.000
38	A	103	PRO	0	-0.035	-0.028	16.286	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	104	LEU	0	-0.009	-0.020	10.066	0.023	0.023	0.000	0.000	0.000	0.000
40	A	105	GLY	0	0.025	0.008	11.644	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	106	ASN	0	-0.079	-0.023	12.240	0.032	0.032	0.000	0.000	0.000	0.000
42	A	107	SER	0	-0.036	-0.032	15.855	0.011	0.011	0.000	0.000	0.000	0.000
43	A	108	VAL	0	0.000	-0.001	18.399	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	109	LEU	0	-0.022	-0.003	21.999	0.008	0.008	0.000	0.000	0.000	0.000
45	A	110	VAL	0	-0.005	-0.014	24.798	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	111	GLU	-1	-0.814	-0.912	27.674	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	112	GLU	-1	-0.755	-0.893	31.037	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	113	GLN	0	-0.052	-0.029	34.005	0.004	0.004	0.000	0.000	0.000	0.000
49	A	114	SER	0	-0.021	-0.040	36.908	0.000	0.000	0.000	0.000	0.000	0.000
50	A	115	THR	0	-0.086	-0.055	38.367	0.001	0.001	0.000	0.000	0.000	0.000
51	A	116	THR	0	-0.003	0.055	36.050	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	117	GLU	-1	-0.887	-0.996	34.070	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	118	PHE	0	0.022	0.017	33.406	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	119	HIS	0	0.059	0.020	29.918	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	120	SER	0	-0.083	-0.035	28.746	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	121	ILE	0	0.024	0.003	29.159	0.000	0.000	0.000	0.000	0.000	0.000
57	A	122	LEU	0	0.031	0.019	27.082	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	123	GLY	0	0.040	0.018	24.698	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	124	LYS	1	0.884	0.940	24.179	0.009	0.009	0.000	0.000	0.000	0.000
60	A	125	LEU	0	0.011	0.020	25.378	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	126	PHE	0	0.054	0.036	17.699	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	127	ALA	0	-0.035	-0.023	20.689	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	128	ALA	0	0.017	0.003	21.269	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	129	GLN	0	0.000	-0.007	20.760	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	130	GLY	0	0.005	0.004	18.261	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	131	ILE	0	-0.007	0.014	18.388	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	132	VAL	0	0.007	-0.006	20.696	0.002	0.002	0.000	0.000	0.000	0.000
68	A	133	HIS	0	-0.041	0.008	17.326	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	134	ASN	0	0.032	0.024	16.153	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	135	ARG	1	0.737	0.873	18.000	0.028	0.028	0.000	0.000	0.000	0.000
71	A	136	ILE	0	0.002	0.015	20.207	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	137	NME	0	-0.005	-0.007	20.919	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	144	ACE	0	0.009	-0.006	21.574	0.004	0.004	0.000	0.000	0.000	0.000
74	A	145	ARG	1	0.875	0.938	18.094	0.172	0.172	0.000	0.000	0.000	0.000
75	A	146	ASN	0	-0.058	-0.048	13.429	0.001	0.001	0.000	0.000	0.000	0.000
76	A	147	GLY	0	0.155	0.050	15.278	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	148	ASP	-1	-0.922	-0.927	12.006	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	149	THR	0	-0.074	-0.065	12.485	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	150	HIS	0	-0.046	-0.024	12.884	0.057	0.057	0.000	0.000	0.000	0.000
80	A	151	VAL	0	0.024	0.018	14.298	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	152	ILE	0	0.015	0.008	13.236	0.023	0.023	0.000	0.000	0.000	0.000
82	A	153	VAL	0	-0.019	-0.013	17.491	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	154	LEU	0	-0.012	0.004	20.846	0.011	0.011	0.000	0.000	0.000	0.000
84	A	155	SER	0	0.016	-0.019	22.420	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	156	LEU	0	0.001	-0.012	26.053	0.006	0.006	0.000	0.000	0.000	0.000
86	A	157	ASN	0	0.016	0.011	28.933	0.002	0.002	0.000	0.000	0.000	0.000
87	A	158	GLN	0	0.015	-0.004	27.192	0.003	0.003	0.000	0.000	0.000	0.000
88	A	159	MET	0	-0.042	-0.017	28.816	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	160	PHE	0	0.027	0.014	23.571	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	161	ALA	0	0.026	-0.003	25.538	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	162	LYS	1	0.888	0.941	26.987	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	163	GLU	-1	-0.790	-0.866	30.016	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	164	LEU	0	-0.090	-0.031	24.465	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	165	PRO	0	0.024	0.018	27.914	0.002	0.002	0.000	0.000	0.000	0.000
95	A	166	GLY	0	0.006	0.010	28.804	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	167	ILE	0	-0.059	-0.050	27.944	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	168	TYR	0	-0.060	-0.032	30.630	0.003	0.003	0.000	0.000	0.000	0.000
98	A	169	NME	0	0.050	0.059	33.434	0.002	0.002	0.000	0.000	0.000	0.000
99	A	234	ACE	0	0.012	-0.004	23.634	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	235	LYS	1	0.813	0.874	22.598	0.107	0.107	0.000	0.000	0.000	0.000
101	A	236	ASP	-1	-0.806	-0.862	23.296	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	237	TYR	0	-0.050	-0.039	18.707	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	238	ASN	0	-0.016	-0.015	22.005	0.002	0.002	0.000	0.000	0.000	0.000
104	A	239	HIS	0	-0.004	0.005	23.415	0.003	0.003	0.000	0.000	0.000	0.000
105	A	240	GLN	0	0.041	0.018	27.331	0.002	0.002	0.000	0.000	0.000	0.000
106	A	241	PHE	0	-0.017	-0.011	24.945	0.003	0.003	0.000	0.000	0.000	0.000
107	A	242	ASP	-1	-0.822	-0.933	30.850	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	243	ILE	0	-0.033	-0.012	32.637	0.002	0.002	0.000	0.000	0.000	0.000
109	A	244	THR	0	-0.002	-0.002	34.456	0.004	0.004	0.000	0.000	0.000	0.000
110	A	245	THR	0	-0.038	0.009	34.141	0.003	0.003	0.000	0.000	0.000	0.000
111	A	246	ARG	1	0.830	0.885	32.278	0.010	0.010	0.000	0.000	0.000	0.000
112	A	247	LEU	0	0.009	0.001	25.317	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	248	MET	0	-0.017	-0.016	29.919	0.003	0.003	0.000	0.000	0.000	0.000
114	A	249	PRO	0	0.001	0.018	27.352	0.004	0.004	0.000	0.000	0.000	0.000
115	A	250	ALA	0	0.038	0.004	27.731	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	251	PRO	0	0.005	0.002	23.359	0.003	0.003	0.000	0.000	0.000	0.000
117	A	252	ILE	0	0.006	0.017	22.284	0.007	0.007	0.000	0.000	0.000	0.000
118	A	253	ALA	0	0.012	-0.001	21.802	0.001	0.001	0.000	0.000	0.000	0.000
119	A	254	SER	0	-0.040	-0.019	18.082	0.008	0.008	0.000	0.000	0.000	0.000
120	A	255	GLU	-1	-0.802	-0.903	17.095	0.003	0.003	0.000	0.000	0.000	0.000
121	A	256	LEU	0	-0.022	-0.010	18.041	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	257	THR	0	-0.016	-0.006	16.672	0.012	0.012	0.000	0.000	0.000	0.000
123	A	258	PHE	0	-0.013	-0.005	19.813	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	259	ILE	0	0.000	-0.002	17.581	0.014	0.014	0.000	0.000	0.000	0.000
125	A	260	ALA	0	0.035	0.016	22.074	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	261	PRO	0	0.019	0.006	24.786	0.008	0.008	0.000	0.000	0.000	0.000
127	A	262	THR	0	-0.004	-0.001	26.116	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	263	GLN	0	-0.047	-0.022	23.359	0.005	0.005	0.000	0.000	0.000	0.000
129	A	264	PRO	0	0.029	0.007	25.554	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	265	VAL	0	0.115	0.067	22.089	0.009	0.009	0.000	0.000	0.000	0.000
131	A	266	SER	0	-0.008	-0.010	21.253	0.009	0.009	0.000	0.000	0.000	0.000
132	A	267	THR	0	-0.027	-0.007	20.169	0.019	0.019	0.000	0.000	0.000	0.000
133	A	268	ILE	0	0.039	0.023	19.616	0.017	0.017	0.000	0.000	0.000	0.000
134	A	269	LEU	0	0.014	0.013	16.741	0.012	0.012	0.000	0.000	0.000	0.000
135	A	270	SER	0	-0.001	0.011	15.481	0.045	0.045	0.000	0.000	0.000	0.000
136	A	271	GLN	0	-0.004	-0.009	15.355	0.027	0.027	0.000	0.000	0.000	0.000
137	A	272	ILE	0	0.029	0.022	13.227	0.024	0.024	0.000	0.000	0.000	0.000
138	A	273	GLU	-1	-0.775	-0.884	10.035	0.578	0.578	0.000	0.000	0.000	0.000
139	A	274	GLN	0	-0.020	-0.016	10.690	0.072	0.072	0.000	0.000	0.000	0.000
140	A	275	THR	0	-0.053	-0.042	12.048	0.045	0.045	0.000	0.000	0.000	0.000
141	A	276	ILE	0	0.024	0.008	7.020	0.001	0.001	0.000	0.000	0.000	0.000
142	A	277	LYS	1	0.885	0.943	7.091	-0.890	-0.890	0.000	0.000	0.000	0.000
143	A	278	ARG	1	0.920	0.976	7.792	-0.118	-0.118	0.000	0.000	0.000	0.000
144	A	279	ASN	0	-0.090	-0.038	9.723	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	280	ASP	-1	-0.799	-0.921	3.075	1.475	2.801	0.150	-0.756	-0.720	-0.007
146	A	281	LYS	1	0.894	0.961	4.677	0.235	0.251	0.000	-0.005	-0.010	0.000
147	A	282	LYS	1	0.836	0.930	6.152	-0.132	-0.132	0.000	0.000	0.000	0.000
148	A	283	LEU	0	-0.005	-0.006	8.487	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	284	ILE	0	-0.032	-0.018	8.833	0.099	0.099	0.000	0.000	0.000	0.000
150	A	285	ARG	1	0.831	0.936	11.586	0.089	0.089	0.000	0.000	0.000	0.000
151	A	286	ILE	0	0.020	0.010	12.990	0.032	0.032	0.000	0.000	0.000	0.000
152	A	287	VAL	0	0.023	0.012	16.514	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	288	ILE	0	-0.014	-0.023	19.997	0.015	0.015	0.000	0.000	0.000	0.000
154	A	289	PRO	0	-0.034	-0.021	22.818	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	290	SER	0	0.001	-0.004	26.026	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	291	LEU	0	0.046	0.019	24.753	0.006	0.006	0.000	0.000	0.000	0.000
157	A	292	LEU	0	-0.020	-0.016	27.471	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	293	HIS	0	0.083	0.057	30.307	0.001	0.001	0.000	0.000	0.000	0.000
159	A	294	PRO	0	0.068	0.018	32.443	0.004	0.004	0.000	0.000	0.000	0.000
160	A	295	ALA	0	-0.048	-0.014	34.961	0.002	0.002	0.000	0.000	0.000	0.000
161	A	296	MET	0	-0.066	-0.020	28.685	0.003	0.003	0.000	0.000	0.000	0.000
162	A	297	TYR	0	0.009	0.007	24.989	0.005	0.005	0.000	0.000	0.000	0.000
163	A	298	PRO	0	0.037	0.013	30.289	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	299	PRO	0	0.096	0.036	32.934	0.000	0.000	0.000	0.000	0.000	0.000
165	A	300	LYS	1	0.973	0.975	32.089	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	301	MET	0	-0.024	0.003	26.669	0.002	0.002	0.000	0.000	0.000	0.000
167	A	302	PHE	0	-0.023	-0.019	30.000	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	303	GLU	-1	-0.940	-0.952	32.221	0.030	0.030	0.000	0.000	0.000	0.000
169	A	304	SER	0	0.019	-0.017	30.652	0.001	0.001	0.000	0.000	0.000	0.000
170	A	305	SER	0	-0.008	-0.001	28.434	0.000	0.000	0.000	0.000	0.000	0.000
171	A	306	GLU	-1	-0.917	-0.941	26.938	0.060	0.060	0.000	0.000	0.000	0.000
172	A	307	ILE	0	0.022	0.015	25.786	0.004	0.004	0.000	0.000	0.000	0.000
173	A	308	ILE	0	0.012	0.002	24.950	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	309	GLY	0	0.042	0.032	23.585	0.000	0.000	0.000	0.000	0.000	0.000
175	A	310	LEU	0	-0.030	-0.032	20.558	0.009	0.009	0.000	0.000	0.000	0.000
176	A	311	MET	0	-0.023	-0.010	20.201	0.006	0.006	0.000	0.000	0.000	0.000
177	A	312	HIS	0	0.009	0.010	19.683	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	313	GLY	0	0.010	-0.001	17.581	0.001	0.001	0.000	0.000	0.000	0.000
179	A	314	VAL	0	-0.004	-0.017	15.721	0.017	0.017	0.000	0.000	0.000	0.000
180	A	315	ARG	1	0.912	0.965	14.838	0.041	0.041	0.000	0.000	0.000	0.000
181	A	316	SER	0	-0.052	-0.030	14.317	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	317	LEU	0	-0.007	-0.005	10.975	0.011	0.011	0.000	0.000	0.000	0.000
183	A	318	VAL	0	-0.025	-0.003	9.959	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	319	LYS	1	0.814	0.887	10.742	0.062	0.062	0.000	0.000	0.000	0.000
185	A	320	LYS	1	0.860	0.946	7.654	-0.491	-0.491	0.000	0.000	0.000	0.000
186	A	321	TYR	0	-0.072	-0.046	4.152	0.068	0.140	0.000	-0.015	-0.057	0.000
187	A	322	TYR	0	0.065	0.016	6.552	-0.169	-0.169	0.000	0.000	0.000	0.000
188	A	323	GLU	-1	-0.936	-0.969	2.553	-3.648	-2.279	1.324	-1.373	-1.319	-0.015
189	A	324	ARG	1	0.800	0.910	2.988	-0.843	-0.549	0.100	-0.152	-0.242	0.000
190	A	325	VAL	0	-0.001	0.018	7.862	0.168	0.168	0.000	0.000	0.000	0.000
191	A	326	VAL	0	0.022	0.034	10.192	-0.037	-0.037	0.000	0.000	0.000	0.000
192	A	327	LEU	0	-0.053	-0.024	13.917	0.036	0.036	0.000	0.000	0.000	0.000
193	A	328	PHE	0	0.031	0.030	16.931	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	329	ALA	0	-0.015	-0.016	20.552	0.014	0.014	0.000	0.000	0.000	0.000
195	A	330	SER	0	0.062	0.057	23.331	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	331	ILE	0	-0.032	-0.026	27.091	0.007	0.007	0.000	0.000	0.000	0.000
197	A	332	SER	0	0.039	0.032	29.909	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	333	ILE	0	0.005	-0.016	32.175	0.003	0.003	0.000	0.000	0.000	0.000
199	A	334	ASP	-1	-0.846	-0.908	35.251	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	335	ILE	0	-0.039	-0.016	33.705	0.002	0.002	0.000	0.000	0.000	0.000
201	A	336	ILE	0	-0.043	-0.016	32.140	0.003	0.003	0.000	0.000	0.000	0.000
202	A	337	THR	0	-0.004	0.007	35.478	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	338	PRO	0	0.075	0.015	35.474	0.000	0.000	0.000	0.000	0.000	0.000
204	A	339	PRO	0	0.012	-0.001	35.066	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	340	LEU	0	0.039	0.027	30.599	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	341	LEU	0	0.013	0.015	30.518	0.000	0.000	0.000	0.000	0.000	0.000
207	A	342	VAL	0	-0.017	-0.009	30.411	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	343	LEU	0	-0.027	-0.018	28.926	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	344	LEU	0	0.009	-0.006	26.094	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	345	ARG	1	0.875	0.912	25.493	0.020	0.020	0.000	0.000	0.000	0.000
211	A	346	ASN	0	-0.056	-0.009	25.625	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	347	MET	0	-0.047	-0.018	21.529	0.000	0.000	0.000	0.000	0.000	0.000
213	A	348	PHE	0	0.012	-0.003	20.561	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	349	ASP	-1	-0.840	-0.895	17.939	-0.109	-0.109	0.000	0.000	0.000	0.000
215	A	350	SER	0	-0.033	-0.017	21.295	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	351	VAL	0	0.013	0.010	24.046	0.003	0.003	0.000	0.000	0.000	0.000
217	A	352	ILE	0	0.024	0.015	25.826	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	353	ASN	0	-0.022	0.007	29.167	0.005	0.005	0.000	0.000	0.000	0.000
219	A	354	LEU	0	0.009	0.001	31.044	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	355	GLU	-1	-0.802	-0.899	34.454	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	356	PRO	0	-0.003	0.009	38.238	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	357	PHE	0	-0.027	-0.021	40.160	0.001	0.001	0.000	0.000	0.000	0.000
223	A	358	ASN	0	-0.074	-0.054	42.794	0.000	0.000	0.000	0.000	0.000	0.000
224	A	359	GLN	0	-0.102	-0.049	43.603	0.003	0.003	0.000	0.000	0.000	0.000
225	A	360	GLU	-1	-0.873	-0.913	39.747	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	361	MET	0	-0.033	-0.018	32.185	0.001	0.001	0.000	0.000	0.000	0.000
227	A	362	THR	0	-0.028	-0.007	36.305	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	363	GLU	-1	-0.883	-0.969	30.038	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	364	PHE	0	-0.053	-0.012	33.824	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	365	LEU	0	-0.028	-0.009	28.001	0.000	0.000	0.000	0.000	0.000	0.000
231	A	366	GLU	-1	-0.897	-0.956	29.477	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	367	ARG	1	0.893	0.936	25.472	0.089	0.089	0.000	0.000	0.000	0.000
233	A	368	NME	0	0.036	0.027	24.397	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ACE )