FMO DATABASE

FMODB ID: LJMG9

Calculation Name: 3VZI-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VZI

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0J9

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	225
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2505832.809381
FMO2-HF: Nuclear repulsion	2417958.856009
FMO2-HF: Total energy	-87873.953372
FMO2-MP2: Total energy	-88128.982015

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:-1:ACE )

Summations of interaction energy for fragment #1(A:-1: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.
1.238	2.187	-0.004	-0.343	-0.601	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.029

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].
3	A	1	MET	0	0.059	0.046	3.898	0.586	1.374	-0.004	-0.324	-0.460
4	A	2	SER	0	-0.053	-0.036	6.891	-0.052	-0.052	0.000	0.000	0.000
5	A	3	TYR	0	-0.038	-0.048	10.606	0.003	0.003	0.000	0.000	0.000
6	A	4	GLY	0	0.013	0.026	13.329	0.011	0.011	0.000	0.000	0.000
7	A	5	VAL	0	-0.012	-0.005	15.439	-0.002	-0.002	0.000	0.000	0.000
8	A	6	ARG	1	0.908	0.931	18.310	0.092	0.092	0.000	0.000	0.000
9	A	7	LEU	0	-0.043	-0.016	21.675	0.000	0.000	0.000	0.000	0.000
10	A	8	HIS	0	-0.026	0.016	23.921	0.009	0.009	0.000	0.000	0.000
11	A	9	VAL	0	0.055	0.029	25.993	0.000	0.000	0.000	0.000	0.000
12	A	10	TRP	0	-0.015	-0.019	28.717	0.002	0.002	0.000	0.000	0.000
13	A	11	GLY	0	0.026	0.009	32.314	0.000	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.928	-0.962	35.312	-0.009	-0.009	0.000	0.000	0.000
15	A	13	ARG	1	0.863	0.942	37.544	0.005	0.005	0.000	0.000	0.000
16	A	14	ALA	0	0.014	0.015	32.897	-0.001	-0.001	0.000	0.000	0.000
17	A	15	LEU	0	-0.022	-0.013	33.600	0.001	0.001	0.000	0.000	0.000
18	A	16	PHE	0	0.037	0.022	28.774	0.002	0.002	0.000	0.000	0.000
19	A	17	THR	0	-0.027	-0.013	31.714	0.000	0.000	0.000	0.000	0.000
20	A	18	ARG	1	0.927	0.944	32.020	-0.021	-0.021	0.000	0.000	0.000
21	A	19	PRO	0	-0.026	-0.007	30.300	-0.001	-0.001	0.000	0.000	0.000
22	A	20	GLU	-1	-0.813	-0.899	33.280	0.031	0.031	0.000	0.000	0.000
23	A	21	MET	0	-0.043	-0.009	35.807	-0.001	-0.001	0.000	0.000	0.000
24	A	22	LYS	1	0.950	0.976	34.885	-0.037	-0.037	0.000	0.000	0.000
25	A	23	VAL	0	-0.012	-0.001	38.754	0.000	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.939	-0.970	41.704	0.014	0.014	0.000	0.000	0.000
27	A	25	ARG	1	0.870	0.941	37.524	-0.010	-0.010	0.000	0.000	0.000
28	A	26	VAL	0	0.058	0.014	37.576	-0.002	-0.002	0.000	0.000	0.000
29	A	27	SER	0	-0.064	-0.046	34.285	0.002	0.002	0.000	0.000	0.000
30	A	28	TYR	0	-0.006	-0.013	29.724	0.002	0.002	0.000	0.000	0.000
31	A	29	ASP	-1	-0.842	-0.913	33.273	0.007	0.007	0.000	0.000	0.000
32	A	30	ILE	0	-0.010	-0.002	27.561	-0.004	-0.004	0.000	0.000	0.000
33	A	31	ILE	0	-0.049	-0.014	25.423	0.003	0.003	0.000	0.000	0.000
34	A	32	THR	0	0.027	0.016	25.286	-0.001	-0.001	0.000	0.000	0.000
35	A	33	PRO	0	0.058	0.021	20.177	-0.007	-0.007	0.000	0.000	0.000
36	A	34	SER	0	0.004	0.023	21.056	-0.007	-0.007	0.000	0.000	0.000
37	A	35	ALA	0	0.009	0.001	22.102	-0.004	-0.004	0.000	0.000	0.000
38	A	36	ALA	0	0.024	0.003	21.738	-0.007	-0.007	0.000	0.000	0.000
39	A	37	ARG	1	0.788	0.864	16.533	-0.068	-0.068	0.000	0.000	0.000
40	A	38	GLY	0	-0.003	0.001	19.632	-0.007	-0.007	0.000	0.000	0.000
41	A	39	ILE	0	-0.019	-0.009	22.128	-0.005	-0.005	0.000	0.000	0.000
42	A	40	LEU	0	-0.011	-0.011	17.579	-0.008	-0.008	0.000	0.000	0.000
43	A	41	GLU	-1	-0.903	-0.966	17.225	0.022	0.022	0.000	0.000	0.000
44	A	42	ALA	0	-0.018	0.011	19.612	-0.003	-0.003	0.000	0.000	0.000
45	A	43	ILE	0	-0.045	-0.020	21.544	-0.004	-0.004	0.000	0.000	0.000
46	A	44	HIS	0	-0.063	-0.085	15.747	0.011	0.011	0.000	0.000	0.000
47	A	45	TRP	0	0.104	0.064	14.242	-0.011	-0.011	0.000	0.000	0.000
48	A	46	LYS	1	0.914	0.952	14.783	0.043	0.043	0.000	0.000	0.000
49	A	47	PRO	0	0.075	0.040	13.839	-0.001	-0.001	0.000	0.000	0.000
50	A	48	ALA	0	0.007	0.034	10.436	0.040	0.040	0.000	0.000	0.000
51	A	49	ILE	0	-0.043	-0.014	8.999	-0.048	-0.048	0.000	0.000	0.000
52	A	50	ARG	1	0.988	0.999	9.478	-0.262	-0.262	0.000	0.000	0.000
53	A	51	TRP	0	-0.011	-0.003	10.926	-0.050	-0.050	0.000	0.000	0.000
54	A	52	VAL	0	-0.014	-0.020	10.810	0.044	0.044	0.000	0.000	0.000
55	A	53	VAL	0	-0.006	-0.007	13.560	-0.035	-0.035	0.000	0.000	0.000
56	A	54	ASP	-1	-0.792	-0.892	14.218	-0.064	-0.064	0.000	0.000	0.000
57	A	55	SER	0	-0.049	-0.024	17.090	0.010	0.010	0.000	0.000	0.000
58	A	56	ILE	0	0.028	0.021	20.867	-0.007	-0.007	0.000	0.000	0.000
59	A	57	GLN	0	0.022	0.024	24.116	-0.001	-0.001	0.000	0.000	0.000
60	A	58	VAL	0	-0.014	-0.025	27.143	-0.001	-0.001	0.000	0.000	0.000
61	A	59	LEU	0	-0.019	-0.014	30.367	-0.001	-0.001	0.000	0.000	0.000
62	A	60	LYS	1	0.913	0.964	32.828	0.018	0.018	0.000	0.000	0.000
63	A	61	PRO	0	0.027	0.012	35.553	0.002	0.002	0.000	0.000	0.000
64	A	62	ILE	0	0.022	0.020	34.028	0.000	0.000	0.000	0.000	0.000
65	A	63	CYS	0	-0.024	-0.004	37.634	0.001	0.001	0.000	0.000	0.000
66	A	64	PHE	0	0.007	-0.005	36.742	0.000	0.000	0.000	0.000	0.000
67	A	65	GLU	-1	-0.832	-0.938	41.485	-0.003	-0.003	0.000	0.000	0.000
68	A	66	SER	0	-0.027	-0.008	43.133	0.001	0.001	0.000	0.000	0.000
69	A	67	ILE	0	-0.036	-0.010	42.839	-0.001	-0.001	0.000	0.000	0.000
70	A	68	ARG	1	0.881	0.920	45.240	-0.006	-0.006	0.000	0.000	0.000
71	A	69	ARG	1	0.858	0.948	39.888	-0.004	-0.004	0.000	0.000	0.000
72	A	70	ASN	0	-0.004	-0.027	46.617	0.000	0.000	0.000	0.000	0.000
73	A	71	GLU	-1	-0.793	-0.878	44.602	0.005	0.005	0.000	0.000	0.000
74	A	72	VAL	0	-0.047	-0.019	48.634	0.001	0.001	0.000	0.000	0.000
75	A	73	GLY	0	0.066	0.031	52.070	-0.001	-0.001	0.000	0.000	0.000
76	A	74	SER	0	-0.008	-0.020	55.108	0.000	0.000	0.000	0.000	0.000
77	A	75	LYS	1	0.938	0.967	58.665	-0.002	-0.002	0.000	0.000	0.000
78	A	76	LEU	0	-0.076	-0.023	54.323	0.000	0.000	0.000	0.000	0.000
79	A	77	SER	0	0.016	0.018	57.419	0.000	0.000	0.000	0.000	0.000
80	A	78	ALA	0	0.067	0.029	59.390	0.000	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.027	0.000	61.555	0.000	0.000	0.000	0.000	0.000
82	A	80	SER	0	0.011	0.008	61.758	0.000	0.000	0.000	0.000	0.000
83	A	81	ILE	0	0.070	0.043	58.682	0.000	0.000	0.000	0.000	0.000
84	A	82	SER	0	-0.007	0.001	62.841	0.000	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.953	0.956	66.148	-0.004	-0.004	0.000	0.000	0.000
86	A	84	ALA	0	0.057	0.049	64.272	0.000	0.000	0.000	0.000	0.000
87	A	85	ILE	0	0.017	0.011	63.458	0.000	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.869	0.935	67.015	-0.005	-0.005	0.000	0.000	0.000
89	A	87	ALA	0	-0.037	-0.013	69.400	0.000	0.000	0.000	0.000	0.000
90	A	88	GLY	0	0.002	0.018	68.893	0.000	0.000	0.000	0.000	0.000
91	A	89	ARG	1	0.823	0.901	66.143	-0.006	-0.006	0.000	0.000	0.000
92	A	90	THR	0	0.072	0.009	61.706	0.000	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.835	-0.901	61.636	0.007	0.007	0.000	0.000	0.000
94	A	92	GLU	-1	-0.918	-0.964	60.701	0.006	0.006	0.000	0.000	0.000
95	A	93	LEU	0	-0.009	-0.008	60.119	0.000	0.000	0.000	0.000	0.000
96	A	94	VAL	0	-0.037	-0.008	56.371	0.000	0.000	0.000	0.000	0.000
97	A	95	LYS	1	0.993	0.997	56.001	-0.006	-0.006	0.000	0.000	0.000
98	A	96	TYR	0	-0.023	-0.023	55.658	0.000	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.022	0.027	52.896	0.000	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.962	-1.003	51.522	0.011	0.011	0.000	0.000	0.000
101	A	99	GLU	-1	-0.820	-0.945	50.695	0.005	0.005	0.000	0.000	0.000
102	A	100	ASP	-1	-0.882	-0.924	50.570	0.009	0.009	0.000	0.000	0.000
103	A	101	ARG	1	0.957	0.970	47.327	-0.014	-0.014	0.000	0.000	0.000
104	A	102	GLN	0	-0.024	-0.014	46.218	0.001	0.001	0.000	0.000	0.000
105	A	103	GLN	0	-0.016	0.012	46.740	0.000	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.779	0.901	40.051	-0.009	-0.009	0.000	0.000	0.000
107	A	105	ALA	0	0.014	0.010	43.108	0.000	0.000	0.000	0.000	0.000
108	A	106	ALA	0	-0.004	0.005	40.261	0.001	0.001	0.000	0.000	0.000
109	A	107	THR	0	0.008	0.017	40.867	-0.002	-0.002	0.000	0.000	0.000
110	A	108	VAL	0	-0.029	-0.011	38.088	0.001	0.001	0.000	0.000	0.000
111	A	109	LEU	0	0.027	0.016	33.452	-0.001	-0.001	0.000	0.000	0.000
112	A	110	ARG	1	0.922	0.953	37.597	0.005	0.005	0.000	0.000	0.000
113	A	111	GLU	-1	-0.988	-1.004	38.340	-0.011	-0.011	0.000	0.000	0.000
114	A	112	VAL	0	0.016	0.029	32.800	-0.001	-0.001	0.000	0.000	0.000
115	A	113	GLY	0	0.020	-0.032	31.934	-0.002	-0.002	0.000	0.000	0.000
116	A	114	TYR	0	0.025	0.011	27.379	0.003	0.003	0.000	0.000	0.000
117	A	115	ILE	0	0.011	0.008	24.145	-0.004	-0.004	0.000	0.000	0.000
118	A	116	ILE	0	-0.007	-0.004	20.294	0.004	0.004	0.000	0.000	0.000
119	A	117	ALA	0	0.009	0.014	19.236	-0.012	-0.012	0.000	0.000	0.000
120	A	118	ALA	0	0.019	0.017	16.058	0.017	0.017	0.000	0.000	0.000
121	A	119	HIS	1	0.829	0.921	9.531	0.089	0.089	0.000	0.000	0.000
122	A	120	PHE	0	0.015	0.016	9.364	0.035	0.035	0.000	0.000	0.000
123	A	121	GLU	-1	-0.911	-0.971	5.777	0.152	0.152	0.000	0.000	0.000
124	A	122	MET	0	-0.069	-0.039	4.243	0.054	0.127	0.000	-0.014	-0.058
125	A	123	THR	0	-0.031	-0.030	4.802	0.310	0.398	0.000	-0.005	-0.083
126	A	124	ASP	-1	-0.885	-0.954	6.716	0.394	0.394	0.000	0.000	0.000
127	A	125	LYS	1	0.911	0.955	7.924	-0.294	-0.294	0.000	0.000	0.000
128	A	126	ALA	0	-0.080	-0.022	7.642	-0.071	-0.071	0.000	0.000	0.000
129	A	127	GLY	0	0.045	0.023	9.663	0.034	0.034	0.000	0.000	0.000
130	A	128	PRO	0	0.008	-0.008	11.447	-0.058	-0.058	0.000	0.000	0.000
131	A	129	ASP	-1	-0.890	-0.940	13.176	-0.162	-0.162	0.000	0.000	0.000
132	A	130	ASP	-1	-0.908	-0.935	10.781	-0.136	-0.136	0.000	0.000	0.000
133	A	131	ASN	0	0.003	-0.011	9.366	-0.086	-0.086	0.000	0.000	0.000
134	A	132	VAL	0	0.086	0.028	7.838	0.077	0.077	0.000	0.000	0.000
135	A	133	GLY	0	0.039	0.024	10.522	0.097	0.097	0.000	0.000	0.000
136	A	134	LYS	1	0.930	0.973	13.901	0.216	0.216	0.000	0.000	0.000
137	A	135	HIS	0	-0.040	-0.036	11.818	0.057	0.057	0.000	0.000	0.000
138	A	136	LEU	0	0.036	0.019	13.882	0.037	0.037	0.000	0.000	0.000
139	A	137	ASP	-1	-0.934	-0.964	15.416	-0.130	-0.130	0.000	0.000	0.000
140	A	138	ILE	0	-0.076	-0.037	17.310	0.032	0.032	0.000	0.000	0.000
141	A	139	PHE	0	0.049	0.023	17.593	0.018	0.018	0.000	0.000	0.000
142	A	140	ASN	0	0.076	0.030	18.670	0.029	0.029	0.000	0.000	0.000
143	A	141	ARG	1	0.887	0.955	21.420	0.131	0.131	0.000	0.000	0.000
144	A	142	ARG	1	0.930	0.987	20.995	0.084	0.084	0.000	0.000	0.000
145	A	143	ALA	0	0.063	0.038	23.032	0.010	0.010	0.000	0.000	0.000
146	A	144	ARG	1	0.907	0.958	22.860	0.129	0.129	0.000	0.000	0.000
147	A	145	ARG	1	0.837	0.898	26.227	0.087	0.087	0.000	0.000	0.000
148	A	146	GLY	0	0.030	0.045	28.233	0.005	0.005	0.000	0.000	0.000
149	A	147	GLN	0	-0.057	-0.036	26.672	-0.001	-0.001	0.000	0.000	0.000
150	A	148	CYS	0	-0.057	-0.038	25.110	-0.004	-0.004	0.000	0.000	0.000
151	A	149	PHE	0	-0.031	-0.001	23.667	0.002	0.002	0.000	0.000	0.000
152	A	150	GLN	0	-0.017	-0.008	25.033	0.006	0.006	0.000	0.000	0.000
153	A	151	ALA	0	0.041	0.008	27.271	-0.003	-0.003	0.000	0.000	0.000
154	A	152	PRO	0	0.023	0.033	26.150	0.005	0.005	0.000	0.000	0.000
155	A	153	CYS	0	-0.027	0.010	27.896	0.001	0.001	0.000	0.000	0.000
156	A	154	LEU	0	0.004	0.005	28.585	0.000	0.000	0.000	0.000	0.000
157	A	155	GLY	0	0.006	0.008	29.373	0.002	0.002	0.000	0.000	0.000
158	A	156	THR	0	-0.035	-0.043	30.465	0.003	0.003	0.000	0.000	0.000
159	A	157	ARG	1	1.000	0.963	32.341	-0.012	-0.012	0.000	0.000	0.000
160	A	158	GLU	-1	-0.974	-0.975	33.455	0.006	0.006	0.000	0.000	0.000
161	A	159	PHE	0	-0.027	-0.007	34.290	-0.001	-0.001	0.000	0.000	0.000
162	A	160	PRO	0	0.049	0.034	32.888	0.000	0.000	0.000	0.000	0.000
163	A	161	ALA	0	-0.004	-0.004	29.247	0.000	0.000	0.000	0.000	0.000
164	A	162	SER	0	-0.007	0.002	30.742	-0.003	-0.003	0.000	0.000	0.000
165	A	163	PHE	0	-0.016	-0.036	27.039	0.000	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.006	0.011	28.452	-0.001	-0.001	0.000	0.000	0.000
167	A	165	LEU	0	-0.054	-0.028	21.722	0.000	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.008	-0.001	24.621	0.004	0.004	0.000	0.000	0.000
169	A	167	GLY	0	-0.029	-0.023	24.067	-0.010	-0.010	0.000	0.000	0.000
170	A	168	ASP	-1	-0.898	-0.919	21.151	-0.158	-0.158	0.000	0.000	0.000
171	A	169	ASP	-1	-0.949	-0.980	22.826	-0.106	-0.106	0.000	0.000	0.000
172	A	170	ASP	-1	-0.925	-1.015	25.348	-0.050	-0.050	0.000	0.000	0.000
173	A	171	THR	0	0.065	0.098	26.450	-0.005	-0.005	0.000	0.000	0.000
174	A	172	PRO	0	0.012	0.005	27.201	0.002	0.002	0.000	0.000	0.000
175	A	173	PRO	0	0.042	0.044	29.896	0.003	0.003	0.000	0.000	0.000
176	A	174	ALA	0	-0.055	-0.036	32.435	0.003	0.003	0.000	0.000	0.000
177	A	175	SER	0	-0.021	-0.014	34.256	0.001	0.001	0.000	0.000	0.000
178	A	176	ASP	-1	-0.840	-0.926	37.213	-0.011	-0.011	0.000	0.000	0.000
179	A	177	PRO	0	0.002	0.004	38.236	0.001	0.001	0.000	0.000	0.000
180	A	178	ALA	0	-0.028	-0.018	39.313	0.002	0.002	0.000	0.000	0.000
181	A	179	LEU	0	-0.072	-0.057	33.807	0.002	0.002	0.000	0.000	0.000
182	A	180	SER	0	-0.018	-0.002	34.366	0.001	0.001	0.000	0.000	0.000
183	A	181	GLY	0	-0.003	0.003	35.257	0.002	0.002	0.000	0.000	0.000
184	A	182	GLU	-1	-0.891	-0.963	31.878	-0.001	-0.001	0.000	0.000	0.000
185	A	183	ARG	1	0.885	0.950	32.682	0.004	0.004	0.000	0.000	0.000
186	A	184	ASP	-1	-0.804	-0.890	32.218	0.022	0.022	0.000	0.000	0.000
187	A	185	LEU	0	-0.010	-0.007	29.466	-0.001	-0.001	0.000	0.000	0.000
188	A	186	GLY	0	0.016	0.018	32.030	0.001	0.001	0.000	0.000	0.000
189	A	187	TRP	0	-0.055	-0.026	26.542	0.000	0.000	0.000	0.000	0.000
190	A	188	MET	0	-0.021	-0.006	26.834	-0.004	-0.004	0.000	0.000	0.000
191	A	189	LEU	0	-0.002	-0.003	24.996	0.005	0.005	0.000	0.000	0.000
192	A	190	HIS	0	-0.072	-0.046	17.665	-0.001	-0.001	0.000	0.000	0.000
193	A	191	ASP	-1	-0.718	-0.875	18.614	0.065	0.065	0.000	0.000	0.000
194	A	192	ILE	0	-0.059	-0.021	20.780	0.003	0.003	0.000	0.000	0.000
195	A	193	ASP	-1	-0.889	-0.953	19.034	0.180	0.180	0.000	0.000	0.000
196	A	194	PHE	0	-0.032	-0.029	15.013	0.002	0.002	0.000	0.000	0.000
197	A	195	ALA	0	-0.053	-0.009	17.067	0.001	0.001	0.000	0.000	0.000
198	A	196	ASP	-1	-0.819	-0.924	18.214	0.107	0.107	0.000	0.000	0.000
199	A	197	GLY	0	-0.013	-0.005	20.599	-0.014	-0.014	0.000	0.000	0.000
200	A	198	MET	0	-0.090	-0.048	21.753	-0.015	-0.015	0.000	0.000	0.000
201	A	199	THR	0	-0.040	-0.013	23.936	-0.008	-0.008	0.000	0.000	0.000
202	A	200	PRO	0	-0.002	0.004	23.754	0.008	0.008	0.000	0.000	0.000
203	A	201	ARG	1	0.997	0.992	19.402	-0.141	-0.141	0.000	0.000	0.000
204	A	202	PHE	0	-0.009	-0.004	24.059	-0.008	-0.008	0.000	0.000	0.000
205	A	203	PHE	0	0.095	0.040	23.062	0.008	0.008	0.000	0.000	0.000
206	A	204	ARG	1	0.828	0.905	25.189	-0.033	-0.033	0.000	0.000	0.000
207	A	205	ALA	0	0.009	0.017	26.532	0.000	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.933	0.955	26.472	-0.009	-0.009	0.000	0.000	0.000
209	A	207	MET	0	-0.062	-0.016	27.524	-0.002	-0.002	0.000	0.000	0.000
210	A	208	VAL	0	0.025	-0.001	28.636	0.002	0.002	0.000	0.000	0.000
211	A	209	ASP	-1	-0.849	-0.909	29.773	-0.019	-0.019	0.000	0.000	0.000
212	A	210	GLY	0	0.015	-0.001	30.902	-0.004	-0.004	0.000	0.000	0.000
213	A	211	LEU	0	-0.042	-0.011	23.883	0.001	0.001	0.000	0.000	0.000
214	A	212	VAL	0	0.013	0.014	24.589	0.005	0.005	0.000	0.000	0.000
215	A	213	ALA	0	-0.021	-0.017	21.159	-0.003	-0.003	0.000	0.000	0.000
216	A	214	VAL	0	-0.025	-0.030	18.506	0.007	0.007	0.000	0.000	0.000
217	A	215	PRO	0	-0.024	0.005	17.996	-0.001	-0.001	0.000	0.000	0.000
218	A	216	PRO	0	0.069	0.036	13.335	0.001	0.001	0.000	0.000	0.000
219	A	217	PRO	0	-0.042	-0.038	12.825	0.007	0.007	0.000	0.000	0.000
220	A	218	GLN	0	-0.079	-0.028	10.839	-0.038	-0.038	0.000	0.000	0.000
221	A	219	ASP	-1	-0.802	-0.907	15.416	0.100	0.100	0.000	0.000	0.000
222	A	220	GLY	0	-0.020	0.014	18.568	0.001	0.001	0.000	0.000	0.000
223	A	221	GLY	0	-0.030	-0.018	21.036	-0.012	-0.012	0.000	0.000	0.000
224	A	222	VAL	0	-0.109	-0.069	22.168	0.006	0.006	0.000	0.000	0.000
225	A	223	NME	0	0.005	0.024	24.826	-0.007	-0.007	0.000	0.000	0.000

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