FMO DATABASE

FMODB ID: 2N7JR

Calculation Name: 1ZBO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBO

Chain ID: A

ChEMBL ID:

UniProt ID: Q7WAM7

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	OptAll
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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2110466.757972
FMO2-HF: Nuclear repulsion	2033668.030546
FMO2-HF: Total energy	-76798.727426
FMO2-MP2: Total energy	-77019.844944

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:ALA)

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

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.
-5.824	-0.941	2.104	-2.988	-3.999	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.000

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	0.001	0.009	3.860	-0.871	0.522	-0.007	-0.654	-0.732	0.001
4	A	5	PRO	0	-0.003	-0.006	6.225	0.389	0.389	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.010	-0.014	8.593	-0.123	-0.123	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.003	-0.014	11.779	0.135	0.135	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.035	-0.017	15.281	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.000	0.007	17.148	0.037	0.037	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.025	-0.055	19.922	0.001	0.001	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.043	-0.021	21.672	0.011	0.011	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.017	0.008	18.185	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.012	0.020	15.812	0.032	0.032	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.053	0.029	16.555	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.068	0.033	15.328	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.082	-0.044	17.650	0.042	0.042	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.043	0.040	19.894	0.031	0.031	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.068	-0.038	20.822	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.004	0.008	18.945	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.885	0.934	22.598	0.178	0.178	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.016	0.019	19.889	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.828	0.880	23.905	0.145	0.145	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.012	-0.002	21.348	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.036	0.005	24.263	0.013	0.013	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.789	-0.860	23.753	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.026	-0.001	23.261	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.728	0.829	19.718	0.183	0.183	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.076	0.033	17.440	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.021	-0.008	18.832	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.873	-0.894	16.606	-0.103	-0.103	0.000	0.000	0.000	0.000
30	A	31	MET	0	0.000	0.007	13.339	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.053	0.020	15.674	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.932	0.960	18.057	0.105	0.105	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.821	0.889	13.157	0.141	0.141	0.000	0.000	0.000	0.000
34	A	35	CYS	0	0.014	0.011	12.903	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.059	-0.026	15.502	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.070	-0.026	18.390	0.014	0.014	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.861	-0.921	13.970	-0.224	-0.224	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.003	0.009	15.473	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.078	-0.053	10.680	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.853	-0.908	10.867	-0.628	-0.628	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.018	-0.024	10.396	-0.109	-0.109	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.047	0.012	9.659	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.034	-0.004	10.459	0.106	0.106	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.001	-0.002	12.402	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.018	0.006	14.388	0.053	0.053	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.003	-0.010	17.186	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.830	-0.924	17.849	-0.237	-0.237	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.052	-0.034	20.744	0.023	0.023	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.027	0.010	22.032	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.090	-0.046	23.703	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.785	-0.867	21.878	-0.229	-0.229	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.025	0.006	22.630	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.873	0.924	22.201	0.107	0.107	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.858	0.920	25.745	0.098	0.098	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.023	-0.004	27.000	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.805	-0.896	29.603	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.024	-0.013	27.347	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.901	0.936	22.332	0.073	0.073	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.809	-0.903	19.399	-0.150	-0.150	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.027	-0.003	17.890	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.001	-0.003	12.595	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.029	0.026	15.363	0.021	0.021	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.853	0.898	12.129	0.190	0.190	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.005	0.004	10.895	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.006	0.004	11.228	0.092	0.092	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.020	-0.026	11.478	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.039	0.000	8.283	-0.133	-0.133	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.009	0.005	11.407	0.117	0.117	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.909	0.947	14.633	0.304	0.304	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.020	-0.014	16.431	0.030	0.030	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.845	-0.876	19.221	-0.255	-0.255	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.084	-0.062	22.234	0.010	0.010	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.014	-0.012	23.221	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.876	-0.922	25.407	-0.110	-0.110	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.010	-0.015	28.203	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.009	0.026	30.788	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.003	0.007	33.440	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.025	-0.012	33.202	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.030	-0.022	31.018	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.032	-0.001	28.918	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.013	0.005	22.889	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.814	-0.882	26.123	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.005	-0.015	20.591	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.004	0.023	24.101	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.037	-0.015	18.783	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.015	-0.028	19.016	0.029	0.029	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.004	0.006	16.165	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.090	-0.086	13.562	0.037	0.037	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.069	0.046	11.060	0.031	0.031	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.820	0.885	10.828	0.323	0.323	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.028	-0.015	6.569	-0.197	-0.197	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.899	0.944	7.871	0.669	0.669	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.045	-0.029	6.515	-0.389	-0.389	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.046	-0.029	4.964	0.337	0.337	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.000	0.003	6.944	0.209	0.209	0.000	0.000	0.000	0.000
96	A	97	CYS	0	0.012	0.002	7.564	-0.233	-0.233	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.051	-0.029	10.122	0.172	0.172	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.029	0.037	12.796	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.044	0.019	15.965	0.049	0.049	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.950	0.961	16.986	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.025	-0.010	19.510	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.032	0.022	19.859	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.029	0.009	15.420	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.017	0.004	13.355	0.045	0.045	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.017	0.014	8.934	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.043	0.001	7.380	0.300	0.300	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.030	0.006	3.081	-1.333	-0.713	0.074	-0.196	-0.499	0.001
108	A	109	ALA	0	0.024	0.014	3.553	0.351	1.153	0.033	-0.266	-0.569	-0.001
109	A	110	GLU	-1	-0.802	-0.877	2.615	-4.068	-2.215	1.995	-1.805	-2.042	-0.020
110	A	111	PRO	0	-0.010	-0.007	3.388	0.054	0.269	0.009	-0.067	-0.157	0.000
111	A	112	VAL	0	-0.032	-0.022	6.411	0.224	0.224	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.003	-0.006	10.040	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.855	-0.918	12.757	-0.495	-0.495	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.821	-0.898	15.423	-0.280	-0.280	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.014	-0.006	18.563	0.006	0.006	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.021	0.001	21.643	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.035	-0.036	24.323	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.870	-0.927	27.616	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.041	-0.027	30.334	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.001	0.020	31.334	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.011	-0.007	34.361	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.896	-0.966	34.377	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.005	-0.008	30.696	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.036	0.017	34.052	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.824	0.918	36.150	0.088	0.088	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.061	-0.009	31.956	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.043	0.039	32.505	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.004	-0.003	33.436	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.032	-0.001	35.337	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.037	0.031	29.021	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.044	0.009	33.488	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.834	0.895	35.507	0.088	0.088	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.017	0.001	33.921	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.050	0.018	30.618	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.005	0.011	35.019	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.790	0.883	38.617	0.080	0.080	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.026	0.005	33.564	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.005	-0.008	36.175	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.792	0.898	38.758	0.077	0.077	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.786	-0.878	41.604	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.006	0.013	40.511	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.010	-0.009	35.586	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.028	0.011	35.955	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.058	0.019	31.877	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.005	0.004	30.592	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.043	-0.021	31.286	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.029	-0.006	31.586	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.010	0.001	28.468	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	MET	0	0.023	0.024	26.303	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.036	0.012	24.730	0.012	0.012	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.021	-0.003	26.784	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.031	-0.010	25.462	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.038	0.008	27.262	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.929	0.978	24.307	0.194	0.194	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.009	-0.023	28.544	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.878	-0.936	30.752	-0.105	-0.105	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.850	-0.934	24.440	-0.196	-0.196	0.000	0.000	0.000	0.000
158	A	159	CYS	0	-0.068	-0.026	26.152	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.044	0.021	22.472	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	TRP	0	0.012	0.018	23.217	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.010	-0.013	24.211	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.008	0.008	24.238	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.784	-0.871	20.366	-0.293	-0.293	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.770	0.854	21.004	0.250	0.250	0.000	0.000	0.000	0.000
165	A	166	TRP	0	-0.028	-0.026	25.725	0.009	0.009	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.011	0.011	22.739	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.799	-0.872	22.365	-0.252	-0.252	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.062	-0.023	23.795	0.010	0.010	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.016	0.015	27.604	0.011	0.011	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.019	-0.012	27.340	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.010	-0.001	25.425	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.024	0.009	24.941	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.037	0.018	20.421	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.041	0.011	19.047	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.808	-0.894	19.402	-0.190	-0.190	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.783	0.900	20.601	0.208	0.208	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.010	0.000	15.400	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.697	0.800	16.146	0.158	0.158	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.003	-0.007	18.254	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.025	0.002	13.945	0.008	0.008	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.000	-0.012	11.199	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.034	0.016	15.674	0.021	0.021	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.041	0.017	19.147	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.033	0.024	20.534	0.010	0.010	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.012	0.005	22.804	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.837	-0.905	23.536	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.725	0.826	19.067	0.298	0.298	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.010	0.001	24.214	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.862	0.896	27.127	0.130	0.130	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.819	-0.863	24.915	-0.165	-0.165	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.001	-0.007	26.199	0.007	0.007	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.799	-0.859	29.005	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.001	0.001	31.511	0.008	0.008	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.021	-0.009	29.377	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.063	-0.019	31.707	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.056	-0.018	34.693	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.085	-0.038	35.611	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:2:ALA)