FMO DATABASE

FMODB ID: MN6VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2105987.840458
FMO2-HF: Nuclear repulsion	2029190.867413
FMO2-HF: Total energy	-76796.973045
FMO2-MP2: Total energy	-77018.207851

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.
-6.816	-0.96	2.346	-3.486	-4.715	-0.023

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 : 0.049 / 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	4	ILE	0	0.018	0.018	3.689	-1.040	0.449	-0.006	-0.653	-0.831	0.001
4	A	5	PRO	0	-0.023	-0.009	6.020	0.381	0.381	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.009	-0.016	8.539	-0.127	-0.127	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.023	-0.003	11.555	0.130	0.130	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.082	-0.036	14.967	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.042	0.026	16.796	0.038	0.038	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.030	-0.027	19.610	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.044	-0.022	21.758	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.020	0.002	17.950	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.027	0.018	15.425	0.030	0.030	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.033	0.005	16.125	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.066	0.043	15.292	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.082	-0.057	17.446	0.042	0.042	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.012	0.007	19.569	0.031	0.031	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.011	-0.013	20.623	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.007	0.001	18.515	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.911	0.965	22.322	0.171	0.171	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.010	0.014	19.136	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.922	0.968	23.168	0.145	0.145	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.008	0.000	21.915	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.009	-0.005	24.010	0.015	0.015	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.842	-0.924	23.264	-0.140	-0.140	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.055	0.004	23.340	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.812	0.912	20.063	0.175	0.175	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.073	0.026	16.419	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.024	0.004	18.542	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.961	-0.977	17.450	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.009	0.010	13.193	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.049	0.014	15.362	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.941	0.970	17.737	0.101	0.101	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.968	0.996	12.575	0.091	0.091	0.000	0.000	0.000	0.000
34	A	35	CYS	0	-0.015	-0.009	12.670	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.057	-0.026	15.085	0.006	0.006	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.082	-0.036	17.547	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.922	-0.967	13.883	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.005	0.004	14.888	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.019	0.017	10.575	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.874	-0.944	10.438	-0.692	-0.692	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.030	-0.028	10.253	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.031	0.019	9.423	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.003	0.006	10.252	0.123	0.123	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.021	-0.007	12.218	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.024	-0.006	14.094	0.049	0.049	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.027	-0.028	17.165	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.900	-0.964	18.064	-0.223	-0.223	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.074	-0.051	20.630	0.018	0.018	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.018	0.004	22.172	0.009	0.009	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.054	-0.016	23.143	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.790	-0.895	21.683	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.027	0.005	22.473	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.965	0.956	22.715	0.097	0.097	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.930	0.975	25.432	0.102	0.102	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.018	-0.007	26.622	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.919	-0.961	29.061	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.009	0.000	26.778	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.909	0.953	21.603	0.064	0.064	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.860	-0.932	19.240	-0.156	-0.156	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.020	0.000	17.497	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.003	-0.005	12.185	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.033	0.035	15.161	0.026	0.026	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.953	0.946	12.301	0.195	0.195	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.007	0.002	10.712	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.005	0.005	10.993	0.095	0.095	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.007	-0.001	11.263	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.035	0.001	7.924	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.009	0.017	11.085	0.124	0.124	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.957	0.981	13.904	0.287	0.287	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.006	-0.024	16.252	0.034	0.034	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.869	-0.920	19.094	-0.246	-0.246	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.055	-0.041	22.188	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.029	-0.003	22.908	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.906	-0.955	24.792	-0.111	-0.111	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.007	-0.017	27.802	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.001	0.031	30.397	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.001	-0.002	33.126	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.020	-0.015	32.808	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.032	-0.018	30.648	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.028	0.002	28.648	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.017	0.002	22.345	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.898	-0.965	25.710	-0.142	-0.142	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.018	-0.011	20.484	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.003	0.020	23.317	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.065	-0.031	18.341	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.009	-0.006	18.670	0.029	0.029	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.008	0.006	15.820	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.044	-0.034	13.005	0.031	0.031	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.084	0.054	11.105	0.037	0.037	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.884	0.944	10.897	0.345	0.345	0.000	0.000	0.000	0.000
91	A	92	PHE	0	0.000	0.002	6.237	-0.155	-0.155	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.975	0.994	7.625	0.609	0.609	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.047	-0.027	6.374	-0.300	-0.300	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.027	0.004	4.823	0.188	0.188	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.007	-0.002	6.613	0.197	0.197	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.023	0.003	7.220	-0.205	-0.205	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.009	-0.009	9.730	0.158	0.158	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.007	0.012	12.047	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.020	0.016	15.311	0.049	0.049	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.974	0.976	16.663	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	102	TYR	0	-0.032	-0.035	18.891	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.011	0.004	19.629	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.020	-0.004	14.625	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.025	0.012	12.752	0.033	0.033	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.035	-0.015	8.526	0.019	0.019	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.037	0.007	7.079	0.320	0.320	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.030	-0.009	3.104	-1.467	-0.760	0.099	-0.219	-0.586	0.000
108	A	109	ALA	0	0.002	-0.015	2.931	-0.338	1.017	0.302	-0.574	-1.082	-0.004
109	A	110	GLU	-1	-0.914	-0.966	2.473	-4.081	-1.943	1.948	-1.983	-2.103	-0.020
110	A	111	PRO	0	-0.026	-0.017	3.602	0.083	0.250	0.003	-0.057	-0.113	0.000
111	A	112	VAL	0	-0.017	-0.012	6.525	0.207	0.207	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.006	-0.011	10.209	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.919	-0.953	12.905	-0.463	-0.463	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.889	-0.958	15.554	-0.252	-0.252	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.034	-0.014	18.535	0.004	0.004	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.028	-0.006	21.792	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.017	-0.029	24.658	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.879	-0.937	27.625	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.066	-0.033	30.084	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.026	0.004	31.306	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.022	-0.011	34.369	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.857	-0.940	35.071	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.031	-0.006	30.334	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.060	0.034	33.697	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.893	0.953	36.133	0.082	0.082	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.042	0.010	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.057	0.052	32.567	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.012	-0.005	33.494	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.038	-0.035	35.461	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.022	0.028	29.169	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.049	0.001	33.665	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.876	0.950	35.418	0.088	0.088	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.005	0.013	33.646	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.040	0.017	31.003	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.002	-0.011	34.993	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.860	0.938	38.364	0.081	0.081	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.026	0.002	33.633	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.023	0.012	35.840	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.875	0.946	38.865	0.076	0.076	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.910	-0.952	41.147	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.057	-0.017	40.358	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.043	-0.023	35.924	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.031	0.010	36.096	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.096	0.026	32.191	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.021	-0.005	30.600	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.041	-0.021	31.480	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.045	-0.012	31.611	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.019	-0.016	28.328	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	MET	0	0.024	0.029	26.508	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.053	0.015	25.130	0.011	0.011	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.011	-0.011	27.038	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.016	-0.017	25.698	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.040	0.013	27.331	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.937	0.971	24.477	0.191	0.191	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.021	-0.019	28.757	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.862	-0.935	30.521	-0.104	-0.104	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.867	-0.931	24.695	-0.192	-0.192	0.000	0.000	0.000	0.000
158	A	159	CYS	0	-0.027	-0.002	26.166	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.057	0.012	22.401	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	TRP	0	0.026	0.032	23.064	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.042	-0.036	24.431	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.009	-0.033	24.077	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.817	-0.911	20.340	-0.291	-0.291	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.817	0.917	21.423	0.239	0.239	0.000	0.000	0.000	0.000
165	A	166	TRP	0	-0.021	-0.032	25.685	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.003	0.006	22.836	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.855	-0.926	22.481	-0.246	-0.246	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.067	-0.031	24.034	0.011	0.011	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.011	0.010	27.709	0.012	0.012	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.019	-0.013	27.239	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.009	0.007	25.329	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.019	0.021	24.543	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.086	0.033	20.286	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.041	0.002	19.069	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.835	-0.906	19.556	-0.179	-0.179	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.778	0.916	20.338	0.198	0.198	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.025	0.011	15.554	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.770	0.862	16.387	0.152	0.152	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.009	-0.019	18.284	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.031	0.002	13.813	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.025	-0.035	11.387	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.063	0.002	15.735	0.017	0.017	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.028	0.015	19.206	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.038	0.016	20.519	0.013	0.013	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.008	0.005	22.879	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.886	-0.962	23.587	-0.135	-0.135	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.831	0.954	19.336	0.280	0.280	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.012	0.000	24.227	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.940	0.959	27.446	0.123	0.123	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.834	-0.894	25.340	-0.148	-0.148	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.032	0.004	26.002	0.005	0.005	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.889	-0.949	28.808	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.027	-0.020	31.463	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.039	-0.018	29.414	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.064	-0.021	31.916	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.081	-0.016	34.796	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.029	-0.009	36.016	0.003	0.003	0.000	0.000	0.000	0.000

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