FMO DATABASE

FMODB ID: QV8GY

Calculation Name: 4ECB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ECB

Chain ID: A

ChEMBL ID:

UniProt ID: P08515

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2469683.204044
FMO2-HF: Nuclear repulsion	2386388.553044
FMO2-HF: Total energy	-83294.651
FMO2-MP2: Total energy	-83533.658078

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-17.303	-10.893	1.163	-3.292	-4.282	-0.015

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.041

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	4	ILE	0	-0.002	0.018	3.286	-1.365	0.290	0.041	-0.798	-0.898	-0.002
4	A	5	LEU	0	-0.012	-0.011	5.841	1.010	1.010	0.000	0.000	0.000	0.000
5	A	6	GLY	0	-0.002	0.008	8.881	0.059	0.059	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.015	-0.011	11.813	0.185	0.185	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.076	0.043	15.046	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.929	0.977	16.516	0.341	0.341	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.012	-0.001	17.751	0.048	0.048	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.800	0.907	18.105	0.029	0.029	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.011	-0.011	18.895	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.032	-0.041	19.559	0.026	0.026	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.004	0.010	13.938	0.013	0.013	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.083	0.067	15.516	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.017	0.003	16.745	0.043	0.043	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.000	-0.007	12.098	0.081	0.081	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.852	0.920	11.999	0.392	0.392	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.018	0.000	13.089	0.115	0.115	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.004	0.004	14.326	0.076	0.076	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.003	-0.012	8.136	0.086	0.086	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.832	-0.907	10.885	0.845	0.845	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.040	-0.021	12.752	0.082	0.082	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.058	-0.037	12.402	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.975	-0.978	11.492	0.922	0.922	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.925	-0.956	7.077	2.104	2.104	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.913	0.952	3.107	-7.089	-5.662	0.122	-0.633	-0.916	0.005
27	A	28	TYR	0	-0.099	-0.070	2.867	-0.219	0.381	0.101	-0.199	-0.503	-0.001
28	A	29	GLU	-1	-0.960	-0.978	2.528	-11.588	-8.862	0.900	-1.659	-1.966	-0.017
29	A	30	GLU	-1	-0.883	-0.970	4.677	-0.753	-0.751	-0.001	-0.003	0.001	0.000
30	A	31	HIS	0	0.003	0.035	8.230	0.255	0.255	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.001	-0.009	10.888	0.130	0.130	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.012	-0.018	13.834	0.069	0.069	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.892	-0.971	17.265	-0.342	-0.342	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.845	0.907	20.277	0.200	0.200	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.949	-0.950	22.828	-0.278	-0.278	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.029	-0.031	14.472	0.016	0.016	0.000	0.000	0.000	0.000
37	A	61	GLU	-1	-0.920	-0.969	17.337	-0.477	-0.477	0.000	0.000	0.000	0.000
38	A	62	PHE	0	-0.067	-0.014	20.475	0.034	0.034	0.000	0.000	0.000	0.000
39	A	63	PRO	0	0.009	0.019	16.530	0.016	0.016	0.000	0.000	0.000	0.000
40	A	64	ASN	0	-0.026	-0.032	18.371	0.047	0.047	0.000	0.000	0.000	0.000
41	A	65	LEU	0	0.001	0.031	15.571	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	66	PRO	0	-0.039	-0.022	14.543	0.082	0.082	0.000	0.000	0.000	0.000
43	A	67	TYR	0	-0.018	-0.046	10.502	0.227	0.227	0.000	0.000	0.000	0.000
44	A	68	TYR	0	0.012	-0.003	7.537	-0.221	-0.221	0.000	0.000	0.000	0.000
45	A	69	ILE	0	-0.018	0.000	6.478	0.515	0.515	0.000	0.000	0.000	0.000
46	A	70	ASP	-1	-0.800	-0.903	5.158	-1.875	-1.875	0.000	0.000	0.000	0.000
47	A	71	GLY	0	-0.044	-0.017	6.176	0.104	0.104	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.938	-0.979	7.279	0.144	0.144	0.000	0.000	0.000	0.000
49	A	73	VAL	0	-0.027	0.015	10.419	-0.120	-0.120	0.000	0.000	0.000	0.000
50	A	74	LYS	1	0.970	0.970	9.707	0.929	0.929	0.000	0.000	0.000	0.000
51	A	75	LEU	0	-0.059	-0.023	12.244	0.173	0.173	0.000	0.000	0.000	0.000
52	A	76	THR	0	0.050	0.018	14.334	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	77	GLN	0	0.024	0.009	17.141	0.076	0.076	0.000	0.000	0.000	0.000
54	A	78	SER	0	0.039	0.008	17.130	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	79	MET	0	0.044	0.027	17.683	0.011	0.011	0.000	0.000	0.000	0.000
56	A	80	ALA	0	0.012	0.008	18.241	0.039	0.039	0.000	0.000	0.000	0.000
57	A	81	ILE	0	-0.023	-0.002	12.467	0.030	0.030	0.000	0.000	0.000	0.000
58	A	82	ILE	0	0.009	0.011	14.100	0.039	0.039	0.000	0.000	0.000	0.000
59	A	83	ARG	1	0.893	0.927	16.039	0.095	0.095	0.000	0.000	0.000	0.000
60	A	84	TYR	0	0.017	0.020	9.888	0.101	0.101	0.000	0.000	0.000	0.000
61	A	85	ILE	0	0.022	0.013	10.389	0.097	0.097	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.022	-0.005	12.835	0.128	0.128	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.945	-0.980	16.111	0.164	0.164	0.000	0.000	0.000	0.000
64	A	88	LYS	1	0.917	0.969	10.282	-0.485	-0.485	0.000	0.000	0.000	0.000
65	A	89	HIS	1	0.838	0.930	10.414	-0.672	-0.672	0.000	0.000	0.000	0.000
66	A	90	ASN	0	-0.034	-0.010	15.424	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	91	MET	0	-0.021	-0.007	17.622	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	92	LEU	0	-0.024	0.000	19.371	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.045	0.017	21.901	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	94	GLY	0	0.013	0.000	24.978	0.000	0.000	0.000	0.000	0.000	0.000
71	A	95	CYS	0	-0.074	-0.033	26.789	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	96	PRO	0	0.033	0.001	29.053	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	97	LYS	1	0.995	0.997	30.690	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	98	GLU	-1	-0.792	-0.895	27.479	0.127	0.127	0.000	0.000	0.000	0.000
75	A	99	ARG	1	0.909	0.956	24.591	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	100	ALA	0	-0.018	-0.003	27.304	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	101	GLU	-1	-0.901	-0.950	30.012	0.041	0.041	0.000	0.000	0.000	0.000
78	A	102	ILE	0	0.029	0.011	23.740	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	103	SER	0	-0.017	-0.019	26.376	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	104	MET	0	-0.031	0.000	27.317	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	105	LEU	0	-0.019	-0.011	27.857	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	106	GLU	-1	-0.784	-0.863	23.108	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	107	GLY	0	-0.016	-0.004	26.474	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	108	ALA	0	0.044	0.020	29.175	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	109	VAL	0	-0.032	-0.014	25.679	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	110	LEU	0	-0.035	-0.028	23.868	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	111	ASP	-1	-0.883	-0.927	27.838	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	112	ILE	0	-0.002	0.000	30.071	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	113	ARG	1	0.847	0.931	23.915	0.116	0.116	0.000	0.000	0.000	0.000
90	A	114	TYR	0	-0.017	-0.041	23.727	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	115	GLY	0	-0.003	0.012	29.141	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	116	VAL	0	0.003	0.005	29.484	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	117	SER	0	0.000	-0.010	26.445	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	118	ARG	1	0.906	0.964	29.588	0.084	0.084	0.000	0.000	0.000	0.000
95	A	119	ILE	0	0.017	0.012	32.586	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.000	0.013	30.640	0.002	0.002	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.017	0.010	26.444	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	122	SER	0	0.000	0.018	33.237	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	123	LYS	1	0.990	0.972	37.062	0.091	0.091	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.908	-0.945	39.767	-0.074	-0.074	0.000	0.000	0.000	0.000
101	A	125	PHE	0	0.005	-0.004	35.250	0.004	0.004	0.000	0.000	0.000	0.000
102	A	126	GLU	-1	-0.891	-0.959	38.752	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	127	THR	0	0.000	0.009	41.308	0.006	0.006	0.000	0.000	0.000	0.000
104	A	128	LEU	0	-0.008	-0.014	38.819	0.003	0.003	0.000	0.000	0.000	0.000
105	A	129	LYS	1	0.947	0.975	37.937	0.051	0.051	0.000	0.000	0.000	0.000
106	A	130	VAL	0	-0.007	0.014	39.289	0.005	0.005	0.000	0.000	0.000	0.000
107	A	131	ASP	-1	-0.920	-0.957	41.615	-0.044	-0.044	0.000	0.000	0.000	0.000
108	A	132	PHE	0	-0.058	-0.043	33.110	0.003	0.003	0.000	0.000	0.000	0.000
109	A	133	LEU	0	0.018	-0.020	36.849	0.003	0.003	0.000	0.000	0.000	0.000
110	A	134	SER	0	-0.046	-0.008	39.608	0.005	0.005	0.000	0.000	0.000	0.000
111	A	135	LYS	1	0.963	0.983	39.542	0.044	0.044	0.000	0.000	0.000	0.000
112	A	136	LEU	0	0.006	0.018	34.012	0.003	0.003	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.031	0.012	37.506	0.005	0.005	0.000	0.000	0.000	0.000
114	A	138	GLU	-1	-0.908	-0.961	39.572	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	139	MET	0	-0.072	-0.026	34.403	0.002	0.002	0.000	0.000	0.000	0.000
116	A	140	LEU	0	-0.010	-0.006	33.376	0.005	0.005	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.941	0.972	35.845	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	142	MET	0	-0.004	0.024	32.598	0.009	0.009	0.000	0.000	0.000	0.000
119	A	143	PHE	0	0.031	-0.012	30.157	0.008	0.008	0.000	0.000	0.000	0.000
120	A	144	GLU	-1	-0.758	-0.892	34.173	0.047	0.047	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.876	-0.949	36.637	0.032	0.032	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.768	0.873	31.536	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	147	LEU	0	-0.003	-0.013	30.710	0.008	0.008	0.000	0.000	0.000	0.000
124	A	148	CYS	0	-0.140	-0.061	34.811	0.005	0.005	0.000	0.000	0.000	0.000
125	A	149	HIS	0	-0.027	-0.010	37.321	0.007	0.007	0.000	0.000	0.000	0.000
126	A	150	LYS	1	0.903	0.967	32.385	-0.079	-0.079	0.000	0.000	0.000	0.000
127	A	151	THR	0	0.003	0.014	29.968	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	152	TYR	0	0.008	-0.004	26.002	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.020	0.010	26.845	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	154	ASN	0	-0.018	-0.006	26.774	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	155	GLY	0	-0.049	-0.019	29.041	0.004	0.004	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.881	-0.946	29.546	0.144	0.144	0.000	0.000	0.000	0.000
133	A	157	HIS	0	-0.032	-0.017	24.067	0.016	0.016	0.000	0.000	0.000	0.000
134	A	158	VAL	0	-0.010	0.004	20.969	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	159	THR	0	-0.038	-0.019	21.524	0.008	0.008	0.000	0.000	0.000	0.000
136	A	160	HIS	0	0.028	-0.032	18.825	0.019	0.019	0.000	0.000	0.000	0.000
137	A	161	PRO	0	0.029	-0.003	20.488	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	162	ASP	-1	-0.719	-0.853	22.986	0.104	0.104	0.000	0.000	0.000	0.000
139	A	163	PHE	0	0.032	0.001	18.684	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	164	MET	0	-0.029	0.001	21.227	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	165	LEU	0	-0.004	0.011	22.726	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	166	TYR	0	-0.071	-0.063	22.165	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	167	ASP	-1	-0.854	-0.942	21.528	-0.100	-0.100	0.000	0.000	0.000	0.000
144	A	168	ALA	0	0.004	-0.001	23.638	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	169	LEU	0	-0.027	-0.020	26.956	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.863	-0.917	24.705	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	171	VAL	0	-0.016	-0.007	25.521	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	172	VAL	0	0.005	-0.014	28.152	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	173	LEU	0	-0.009	-0.005	30.482	0.002	0.002	0.000	0.000	0.000	0.000
150	A	174	TYR	0	-0.005	-0.004	26.955	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	175	MET	0	-0.095	-0.031	32.201	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	176	ASP	-1	-0.864	-0.947	34.609	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	177	PRO	0	-0.023	-0.001	35.431	0.005	0.005	0.000	0.000	0.000	0.000
154	A	178	MET	0	0.036	0.019	36.488	0.005	0.005	0.000	0.000	0.000	0.000
155	A	179	CYS	0	-0.072	-0.015	35.136	0.004	0.004	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.010	-0.027	32.240	0.003	0.003	0.000	0.000	0.000	0.000
157	A	181	ASP	-1	-0.898	-0.938	37.025	0.016	0.016	0.000	0.000	0.000	0.000
158	A	182	ALA	0	-0.083	-0.042	40.283	0.004	0.004	0.000	0.000	0.000	0.000
159	A	183	PHE	0	-0.036	-0.017	36.995	0.001	0.001	0.000	0.000	0.000	0.000
160	A	184	PRO	0	0.049	0.026	36.789	0.004	0.004	0.000	0.000	0.000	0.000
161	A	185	LYS	1	0.927	0.951	35.689	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	186	LEU	0	0.043	0.028	31.808	0.009	0.009	0.000	0.000	0.000	0.000
163	A	187	VAL	0	-0.029	-0.002	31.941	0.006	0.006	0.000	0.000	0.000	0.000
164	A	188	CYS	0	-0.089	-0.054	32.366	0.008	0.008	0.000	0.000	0.000	0.000
165	A	189	PHE	0	-0.030	-0.016	26.016	0.013	0.013	0.000	0.000	0.000	0.000
166	A	190	LYS	1	0.899	0.954	27.336	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	191	LYS	1	0.967	0.981	27.157	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	192	ARG	1	0.901	0.967	27.406	-0.102	-0.102	0.000	0.000	0.000	0.000
169	A	193	ILE	0	0.004	0.005	22.290	0.022	0.022	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.833	-0.900	23.047	0.092	0.092	0.000	0.000	0.000	0.000
171	A	195	ALA	0	-0.021	-0.003	24.024	0.013	0.013	0.000	0.000	0.000	0.000
172	A	196	ILE	0	-0.033	0.003	20.070	0.020	0.020	0.000	0.000	0.000	0.000
173	A	197	PRO	0	0.027	0.015	20.511	0.002	0.002	0.000	0.000	0.000	0.000
174	A	198	GLN	0	0.002	-0.008	15.866	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.016	-0.004	17.080	0.001	0.001	0.000	0.000	0.000	0.000
176	A	200	ASP	-1	-0.817	-0.901	18.985	0.182	0.182	0.000	0.000	0.000	0.000
177	A	201	LYS	1	0.950	0.973	14.887	-0.658	-0.658	0.000	0.000	0.000	0.000
178	A	202	TYR	0	-0.018	-0.012	12.948	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	203	LEU	0	-0.001	0.006	16.732	-0.048	-0.048	0.000	0.000	0.000	0.000
180	A	204	LYS	1	0.842	0.923	19.845	-0.198	-0.198	0.000	0.000	0.000	0.000
181	A	205	SER	0	-0.090	-0.033	15.718	0.002	0.002	0.000	0.000	0.000	0.000
182	A	206	SER	0	-0.002	-0.017	15.564	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.927	0.950	10.072	-0.528	-0.528	0.000	0.000	0.000	0.000
184	A	208	TYR	0	0.007	0.037	14.299	-0.071	-0.071	0.000	0.000	0.000	0.000
185	A	209	ILE	0	0.009	0.011	15.125	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	210	ALA	0	0.006	-0.004	18.620	0.008	0.008	0.000	0.000	0.000	0.000
187	A	211	TRP	0	-0.026	-0.002	22.196	0.014	0.014	0.000	0.000	0.000	0.000
188	A	212	PRO	0	0.010	0.014	22.337	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	213	LEU	0	-0.002	-0.012	22.858	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	214	GLN	0	-0.049	-0.030	23.888	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.058	0.021	24.407	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	216	TRP	0	0.040	0.007	20.680	0.022	0.022	0.000	0.000	0.000	0.000
193	A	217	GLN	0	0.017	0.006	27.096	0.014	0.014	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.061	-0.015	29.193	0.010	0.010	0.000	0.000	0.000	0.000
195	A	219	THR	0	-0.029	-0.015	30.967	0.001	0.001	0.000	0.000	0.000	0.000
196	A	220	PHE	0	-0.010	0.002	30.246	0.006	0.006	0.000	0.000	0.000	0.000
197	A	221	GLY	0	0.041	0.003	28.905	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	222	GLY	0	0.007	0.024	27.387	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	223	GLY	0	-0.004	-0.022	28.973	0.012	0.012	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.869	-0.943	27.028	-0.183	-0.183	0.000	0.000	0.000	0.000
201	A	225	HIS	0	-0.014	0.007	26.776	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)