FMO DATABASE

FMODB ID: 8J12Y

Calculation Name: 3H25-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H25

Chain ID: A

ChEMBL ID:

UniProt ID: Q52349

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	192
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2043592.814936
FMO2-HF: Nuclear repulsion	1969243.003614
FMO2-HF: Total energy	-74349.811322
FMO2-MP2: Total energy	-74565.992591

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
3.117	4.163	0.018	-0.417	-0.647	0.001

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.023

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	5	ARG	1	0.958	0.954	3.875	2.290	2.907	-0.005	-0.296	-0.316	0.001
4	A	6	THR	0	-0.022	-0.020	7.129	0.250	0.250	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.012	0.003	3.411	-0.070	0.144	0.018	-0.062	-0.170	0.000
6	A	8	GLN	0	0.043	0.010	3.549	0.371	0.586	0.005	-0.059	-0.161	0.000
7	A	9	ALA	0	-0.033	-0.001	7.359	0.036	0.036	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.062	0.032	9.392	0.042	0.042	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.030	0.019	9.741	0.017	0.017	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.862	0.933	11.039	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.065	0.039	13.041	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.015	-0.011	13.484	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.942	0.978	15.009	-0.210	-0.210	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.054	-0.024	16.851	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.054	-0.033	18.968	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.010	-0.001	19.746	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	19	CYS	0	-0.059	-0.005	21.325	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.922	-0.956	20.499	0.130	0.130	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.826	0.900	20.978	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	22	PHE	0	-0.017	-0.026	18.168	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.845	-0.917	21.660	0.039	0.039	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.053	-0.049	17.577	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.031	0.016	20.788	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	VAL	0	-0.046	-0.038	19.735	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.977	0.976	22.206	0.043	0.043	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.780	-0.870	24.210	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.050	-0.036	25.222	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.005	-0.003	27.057	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.028	-0.046	30.122	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.051	-0.009	29.704	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.016	-0.012	29.668	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	MET	0	-0.030	0.013	25.546	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	MET	0	0.004	0.017	23.767	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.070	0.030	24.191	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.925	0.967	21.029	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.815	-0.888	22.226	0.061	0.061	0.000	0.000	0.000	0.000
37	A	39	TRP	0	-0.060	-0.038	17.500	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.045	0.028	19.409	0.006	0.006	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.053	0.013	16.338	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	ALA	0	0.002	-0.008	14.329	0.027	0.027	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.829	-0.918	14.165	0.151	0.151	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.024	-0.003	13.782	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.018	-0.012	9.027	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.001	0.032	10.265	0.023	0.023	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.054	-0.030	12.361	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	48	THR	0	0.025	-0.010	8.170	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.004	-0.012	9.473	-0.094	-0.094	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.024	0.012	11.347	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.032	0.016	13.194	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.934	0.965	6.347	0.497	0.497	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.954	0.990	12.990	0.075	0.075	0.000	0.000	0.000	0.000
52	A	54	MET	0	-0.001	-0.003	15.939	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.037	0.039	15.463	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.023	-0.022	15.860	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.076	-0.044	17.769	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.002	0.018	20.548	0.013	0.013	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.004	-0.007	20.412	0.021	0.021	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.798	-0.885	19.807	-0.114	-0.114	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.000	-0.002	16.052	0.013	0.013	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.019	-0.024	19.119	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.039	-0.028	17.217	0.010	0.010	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.904	0.948	20.809	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.019	0.008	23.071	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.045	0.034	24.569	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.791	-0.894	26.056	0.025	0.025	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.036	-0.023	29.547	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.815	-0.893	25.216	0.092	0.092	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.872	0.932	28.413	-0.052	-0.052	0.000	0.000	0.000	0.000
69	A	71	HIS	0	0.063	0.023	27.133	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.033	0.011	28.723	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.057	-0.020	23.168	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.014	0.006	27.860	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.041	-0.004	25.079	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.030	0.021	28.020	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.841	-0.938	27.552	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.941	-0.953	28.508	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.053	0.030	28.059	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.005	-0.004	28.829	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.930	-1.016	27.265	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.028	-0.004	29.016	0.002	0.002	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.723	-0.854	31.542	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.112	-0.062	25.599	0.005	0.005	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.970	-0.987	29.705	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.836	-0.910	31.703	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.062	-0.028	29.387	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.748	0.849	25.133	0.020	0.020	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.012	0.011	31.564	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.845	-0.893	35.091	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.067	-0.016	34.269	0.002	0.002	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.802	0.874	32.565	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.770	-0.890	28.116	0.016	0.016	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.023	0.010	24.829	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.066	-0.031	23.291	0.004	0.004	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.050	-0.056	18.794	0.011	0.011	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.004	0.023	20.586	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.026	-0.029	18.412	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.826	-0.919	19.599	-0.123	-0.123	0.000	0.000	0.000	0.000
98	A	100	THR	0	0.014	0.001	20.074	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.036	0.024	21.726	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.019	-0.010	22.246	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.915	0.960	24.064	0.101	0.101	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.005	0.022	25.196	0.015	0.015	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.013	-0.020	22.595	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.049	0.049	22.977	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.001	-0.016	24.006	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	TRP	0	0.032	0.030	22.109	0.007	0.007	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.065	0.028	25.480	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.897	0.966	25.984	-0.065	-0.065	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.016	0.010	28.486	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.009	-0.011	31.166	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.877	-0.942	29.160	0.067	0.067	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.031	-0.021	29.761	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.022	0.013	32.298	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.008	0.005	33.672	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.053	0.013	34.712	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.894	-0.946	35.688	0.013	0.013	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.012	0.000	37.391	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.887	0.936	31.117	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.012	0.010	34.732	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	GLN	0	0.001	0.006	36.665	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.010	-0.010	34.537	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.018	0.012	33.624	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.950	0.980	34.895	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.062	-0.022	38.173	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	LEU	0	-0.016	-0.022	32.251	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.011	0.006	35.096	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.043	-0.009	35.971	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.838	-0.924	37.397	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.039	-0.043	34.363	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.943	-0.952	35.318	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.009	0.009	32.586	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.873	-0.950	32.624	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	135	PRO	0	-0.029	-0.027	34.284	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.056	-0.025	34.809	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.012	-0.006	30.444	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.029	0.001	31.822	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.875	-0.954	33.035	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.079	-0.046	32.108	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.755	0.876	28.671	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	142	HIS	0	0.062	0.073	28.447	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.103	-0.073	23.194	0.005	0.005	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.037	0.031	23.313	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.832	0.889	19.914	0.087	0.087	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.036	-0.003	14.534	0.012	0.012	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.010	-0.002	14.576	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.042	-0.023	11.343	0.013	0.013	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.005	0.002	11.722	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.022	-0.013	14.486	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	ASN	0	-0.028	-0.045	17.251	0.030	0.030	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.850	0.897	18.676	0.163	0.163	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.865	0.970	22.945	0.071	0.071	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.806	-0.906	24.592	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.902	0.958	24.908	0.058	0.058	0.000	0.000	0.000	0.000
154	A	156	NME	0	-0.010	-0.011	27.040	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	162	ACE	0	0.007	-0.007	21.855	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	163	GLN	0	-0.039	-0.014	20.041	0.019	0.019	0.000	0.000	0.000	0.000
157	A	164	PRO	0	0.031	0.050	19.095	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	165	TRP	0	-0.007	-0.011	12.284	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	166	VAL	0	0.018	0.027	16.447	0.019	0.019	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.053	-0.019	14.656	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.018	-0.001	14.036	0.031	0.031	0.000	0.000	0.000	0.000
162	A	169	ARG	1	0.914	0.977	15.783	0.056	0.056	0.000	0.000	0.000	0.000
163	A	170	GLU	-1	-0.841	-0.922	18.142	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.018	-0.004	16.286	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.888	0.942	18.418	0.008	0.008	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.033	0.015	21.002	0.011	0.011	0.000	0.000	0.000	0.000
167	A	174	LYS	1	0.765	0.935	22.288	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.006	-0.022	25.713	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	176	ALA	0	-0.010	0.004	28.984	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	THR	0	-0.027	-0.040	30.912	0.004	0.004	0.000	0.000	0.000	0.000
171	A	178	ALA	0	0.000	0.004	33.984	0.001	0.001	0.000	0.000	0.000	0.000
172	A	179	GLY	0	-0.018	-0.002	33.656	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	180	PRO	0	0.041	-0.002	34.480	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.012	0.010	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.033	0.007	34.915	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	183	VAL	0	-0.036	-0.014	36.256	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	GLN	0	-0.031	-0.021	38.929	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	GLN	0	-0.008	0.004	41.974	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.033	0.016	40.119	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.016	0.003	42.127	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	GLN	0	0.020	0.013	43.945	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	189	GLN	0	-0.022	-0.026	43.638	0.000	0.000	0.000	0.000	0.000	0.000
183	A	190	ILE	0	0.002	0.010	41.485	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.832	-0.909	46.092	0.013	0.013	0.000	0.000	0.000	0.000
185	A	192	GLN	0	-0.030	-0.011	49.101	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	ALA	0	-0.007	-0.011	48.392	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.032	-0.008	49.197	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	ARG	1	0.828	0.901	51.075	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	196	GLN	0	-0.100	-0.035	53.683	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	GLN	0	-0.003	0.004	54.537	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.951	-0.972	55.936	0.006	0.006	0.000	0.000	0.000	0.000
192	A	199	NME	0	-0.046	-0.018	59.117	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )