FMO DATABASE

FMODB ID: 7632K

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	OptHSide
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	-2106009.09574
FMO2-HF: Nuclear repulsion	2029210.959185
FMO2-HF: Total energy	-76798.136555
FMO2-MP2: Total energy	-77019.279937

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.
-6.458	-0.721	2.22	-3.368	-4.587	-0.022

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 : 0.041 / q_NPA : 0.002

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	0.004	0.013	3.746	-1.049	0.431	-0.007	-0.638	-0.835	0.001
4	A	5	PRO	0	-0.002	-0.005	6.017	0.386	0.386	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.013	-0.021	8.348	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.024	-0.007	11.556	0.133	0.133	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.061	-0.024	14.968	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.024	0.018	16.804	0.038	0.038	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.023	-0.049	19.618	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.039	-0.021	21.799	0.007	0.007	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.017	0.000	18.025	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.024	0.021	15.303	0.032	0.032	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.050	0.026	16.132	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	15	PRO	0	0.058	0.038	15.190	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.081	-0.056	17.445	0.043	0.043	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.003	0.016	19.560	0.031	0.031	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.034	-0.023	20.617	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.012	0.007	18.474	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.890	0.950	22.316	0.173	0.173	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.008	0.013	19.184	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.840	0.901	23.160	0.147	0.147	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.015	-0.010	21.342	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.017	0.002	24.000	0.015	0.015	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.821	-0.893	23.277	-0.142	-0.142	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.048	0.007	23.336	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.780	0.876	19.446	0.184	0.184	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.078	0.029	16.739	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.018	0.003	18.539	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.861	-0.899	16.619	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.008	0.009	13.211	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.056	0.015	15.402	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.933	0.967	17.735	0.109	0.109	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.845	0.905	13.047	0.133	0.133	0.000	0.000	0.000	0.000
34	A	35	CYS	0	-0.001	0.004	12.489	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.052	-0.026	15.084	0.007	0.007	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.077	-0.037	17.664	0.013	0.013	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.902	-0.933	13.675	-0.217	-0.217	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.006	0.004	14.889	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.041	-0.022	10.581	-0.067	-0.067	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.859	-0.916	10.370	-0.699	-0.699	0.000	0.000	0.000	0.000
41	A	42	PHE	0	-0.027	-0.026	10.253	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.037	0.022	9.428	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.016	-0.004	10.249	0.125	0.125	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.013	-0.002	12.204	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.021	-0.005	14.108	0.048	0.048	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.021	-0.021	17.193	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.837	-0.924	17.767	-0.217	-0.217	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.074	-0.053	20.664	0.019	0.019	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.030	0.011	22.282	0.009	0.009	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.093	-0.034	23.192	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.800	-0.875	21.755	-0.223	-0.223	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.013	0.003	22.479	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.916	0.940	22.551	0.103	0.103	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.874	0.936	25.475	0.099	0.099	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.031	-0.007	26.688	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.835	-0.914	29.129	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.024	-0.009	26.840	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.913	0.952	21.723	0.062	0.062	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.810	-0.904	19.030	-0.151	-0.151	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.034	-0.010	17.704	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.008	0.001	12.201	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.028	0.027	15.272	0.027	0.027	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.875	0.906	12.302	0.184	0.184	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.005	0.002	10.710	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.007	0.006	11.012	0.092	0.092	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.003	-0.019	11.275	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.035	0.003	7.960	-0.146	-0.146	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.004	0.010	11.103	0.128	0.128	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.914	0.945	13.885	0.291	0.291	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.006	-0.023	16.232	0.037	0.037	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.833	-0.875	19.095	-0.256	-0.256	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.059	-0.049	22.191	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.046	-0.015	22.830	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.879	-0.927	24.793	-0.114	-0.114	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.014	-0.015	27.801	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.001	0.024	30.396	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	MET	0	0.006	0.007	33.152	0.006	0.006	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.019	-0.017	32.807	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.042	-0.022	30.629	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.017	0.009	28.764	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.018	-0.005	22.522	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.818	-0.891	25.709	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.006	-0.011	20.303	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.004	0.021	23.303	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.058	-0.025	18.301	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.004	-0.032	18.640	0.031	0.031	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.003	0.013	15.817	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	89	THR	0	-0.062	-0.063	13.199	0.037	0.037	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.084	0.055	11.098	0.037	0.037	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.838	0.899	10.895	0.327	0.327	0.000	0.000	0.000	0.000
91	A	92	PHE	0	-0.013	-0.009	6.225	-0.171	-0.171	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.920	0.961	7.590	0.598	0.598	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.071	-0.037	6.359	-0.295	-0.295	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.044	-0.022	4.597	0.196	0.254	-0.001	-0.003	-0.054	0.000
95	A	96	ALA	0	0.004	0.000	6.652	0.180	0.180	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.003	0.008	7.282	-0.215	-0.215	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.019	-0.012	9.797	0.157	0.157	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.001	0.010	12.124	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.028	0.020	15.387	0.049	0.049	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.961	0.970	16.734	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.004	-0.021	18.891	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.047	0.019	19.701	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.035	-0.001	15.075	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.024	0.006	12.919	0.035	0.035	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.007	0.004	8.782	-0.158	-0.158	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.037	0.013	7.148	0.327	0.327	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.034	-0.010	3.105	-1.264	-0.702	0.083	-0.187	-0.457	0.000
108	A	109	ALA	0	0.011	-0.011	2.961	-0.310	1.061	0.268	-0.578	-1.061	-0.004
109	A	110	GLU	-1	-0.818	-0.896	2.500	-3.767	-1.664	1.874	-1.909	-2.068	-0.019
110	A	111	PRO	0	-0.018	-0.014	3.626	0.062	0.225	0.003	-0.053	-0.112	0.000
111	A	112	VAL	0	-0.022	-0.020	6.533	0.217	0.217	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.004	-0.007	10.220	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.883	-0.930	12.907	-0.474	-0.474	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.853	-0.911	15.554	-0.267	-0.267	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.013	-0.005	18.541	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.021	-0.005	21.795	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.025	-0.032	24.661	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.878	-0.932	27.631	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.046	-0.033	30.111	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.017	0.008	31.400	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.020	-0.014	34.381	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.885	-0.949	34.484	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.038	-0.013	30.484	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.062	0.033	33.710	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.836	0.915	36.144	0.083	0.083	0.000	0.000	0.000	0.000
126	A	127	SER	0	0.046	-0.023	31.651	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.052	0.050	32.576	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.029	0.013	33.502	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.026	-0.012	35.536	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.035	0.031	29.182	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.042	0.002	33.671	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.843	0.919	35.421	0.087	0.087	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.005	0.014	33.522	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.050	0.015	30.779	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.002	-0.003	34.993	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.781	0.882	38.374	0.081	0.081	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.023	0.002	33.684	0.003	0.003	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.006	-0.002	36.299	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.882	0.955	38.860	0.076	0.076	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.849	-0.911	41.123	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.032	-0.004	40.350	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	VAL	0	-0.040	-0.020	35.747	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.026	0.009	36.084	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.091	0.027	32.162	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.028	-0.012	30.589	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.033	-0.022	31.471	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	MET	0	-0.024	0.005	31.462	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	PRO	0	-0.001	-0.007	28.325	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	MET	0	0.010	0.017	26.477	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.047	0.013	25.051	0.012	0.012	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.019	-0.015	27.030	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.005	-0.014	25.602	0.007	0.007	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.029	0.018	27.325	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.942	0.976	24.420	0.192	0.192	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.021	-0.022	28.759	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.854	-0.926	30.524	-0.102	-0.102	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.868	-0.937	24.627	-0.192	-0.192	0.000	0.000	0.000	0.000
158	A	159	CYS	0	-0.049	-0.010	26.077	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.050	0.027	22.431	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	161	TRP	0	0.012	0.021	23.072	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.026	-0.030	24.435	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.003	-0.013	24.123	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.781	-0.871	20.243	-0.288	-0.288	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.772	0.870	21.058	0.247	0.247	0.000	0.000	0.000	0.000
165	A	166	TRP	0	-0.029	-0.038	25.692	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.010	0.011	22.858	0.006	0.006	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.826	-0.883	22.396	-0.248	-0.248	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.059	-0.026	24.045	0.010	0.010	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.001	0.005	27.728	0.011	0.011	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.024	-0.022	27.255	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.015	0.017	25.429	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	PRO	0	0.010	0.006	24.528	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.075	0.034	20.295	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.023	-0.005	19.078	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.813	-0.897	19.557	-0.175	-0.175	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.781	0.922	20.471	0.200	0.200	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.020	0.005	15.549	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.744	0.832	16.372	0.148	0.148	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.006	-0.017	18.269	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.041	-0.008	13.803	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.018	-0.030	11.349	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.065	0.005	15.699	0.019	0.019	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.056	0.024	19.166	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.027	0.009	20.406	0.012	0.012	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.001	0.007	22.894	0.008	0.008	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.817	-0.911	23.611	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.763	0.873	19.180	0.287	0.287	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.014	-0.001	24.247	0.006	0.006	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.865	0.906	27.407	0.123	0.123	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.823	-0.878	25.178	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.013	-0.007	26.034	0.005	0.005	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.813	-0.877	28.827	-0.093	-0.093	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.038	-0.026	31.428	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.026	-0.012	29.467	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.056	-0.017	31.898	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.088	-0.023	34.815	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.020	-0.002	36.083	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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