FMO DATABASE

FMODB ID: 43RLN

Calculation Name: 3PUF-B-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUF

Chain ID: B

ChEMBL ID:

UniProt ID: O75792

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	195
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2071927.628294
FMO2-HF: Nuclear repulsion	1994708.438152
FMO2-HF: Total energy	-77219.190142
FMO2-MP2: Total energy	-77446.214333

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(B:12:ACE )

Summations of interaction energy for fragment #1(B:12: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.
1.43	2.225	-0.006	-0.364	-0.424	-0.001

Interaction energy analysis for fragmet #1(B:12:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.003

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	B	14	ARG	1	0.896	0.978	3.820	1.519	2.314	-0.006	-0.364	-0.424	-0.001
4	B	15	GLN	0	-0.003	-0.011	6.554	-0.026	-0.026	0.000	0.000	0.000	0.000
5	B	16	HIS	0	-0.040	-0.039	9.984	0.174	0.174	0.000	0.000	0.000	0.000
6	B	17	VAL	0	0.033	0.027	13.201	-0.003	-0.003	0.000	0.000	0.000	0.000
7	B	18	PHE	0	0.007	-0.012	15.670	0.019	0.019	0.000	0.000	0.000	0.000
8	B	19	LEU	0	0.009	0.011	19.435	0.005	0.005	0.000	0.000	0.000	0.000
9	B	20	VAL	0	-0.016	-0.004	22.116	0.005	0.005	0.000	0.000	0.000	0.000
10	B	21	SER	0	0.022	0.000	24.916	0.010	0.010	0.000	0.000	0.000	0.000
11	B	22	GLU	-1	-0.940	-0.972	28.078	-0.085	-0.085	0.000	0.000	0.000	0.000
12	B	23	TYR	0	-0.003	-0.008	29.463	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	24	LEU	0	-0.077	-0.020	25.900	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	25	NME	0	0.018	0.019	23.740	0.000	0.000	0.000	0.000	0.000	0.000
15	B	34	ACE	0	0.037	0.006	26.189	0.000	0.000	0.000	0.000	0.000	0.000
16	B	35	LEU	0	-0.014	-0.010	23.240	0.011	0.011	0.000	0.000	0.000	0.000
17	B	36	MET	0	0.003	0.024	21.298	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	37	PHE	0	0.011	0.004	17.787	0.013	0.013	0.000	0.000	0.000	0.000
19	B	38	VAL	0	-0.013	-0.012	20.756	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	39	LYS	1	0.938	0.975	19.641	0.118	0.118	0.000	0.000	0.000	0.000
21	B	40	LEU	0	-0.002	-0.005	23.077	0.006	0.006	0.000	0.000	0.000	0.000
22	B	41	VAL	0	0.030	0.023	26.356	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	42	ASN	0	-0.011	-0.007	27.092	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	43	PRO	0	-0.013	-0.008	29.501	0.005	0.005	0.000	0.000	0.000	0.000
25	B	44	CYS	0	-0.055	0.007	32.722	0.003	0.003	0.000	0.000	0.000	0.000
26	B	45	SER	0	0.026	-0.002	29.556	0.001	0.001	0.000	0.000	0.000	0.000
27	B	46	GLY	0	0.011	0.023	31.627	0.003	0.003	0.000	0.000	0.000	0.000
28	B	47	GLU	-1	-0.939	-0.968	26.445	-0.037	-0.037	0.000	0.000	0.000	0.000
29	B	48	GLY	0	-0.036	-0.032	23.957	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	49	ALA	0	0.007	0.001	23.470	0.002	0.002	0.000	0.000	0.000	0.000
31	B	50	ILE	0	-0.041	-0.023	18.542	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	51	TYR	0	0.053	0.024	21.941	0.007	0.007	0.000	0.000	0.000	0.000
33	B	52	LEU	0	-0.038	-0.006	21.301	-0.017	-0.017	0.000	0.000	0.000	0.000
34	B	53	PHE	0	-0.001	0.002	23.990	0.012	0.012	0.000	0.000	0.000	0.000
35	B	54	ASN	0	0.017	-0.012	25.914	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	55	MET	0	0.010	-0.014	27.077	0.007	0.007	0.000	0.000	0.000	0.000
37	B	56	CYS	0	-0.015	-0.001	29.771	0.007	0.007	0.000	0.000	0.000	0.000
38	B	57	LEU	0	0.010	0.004	32.039	0.006	0.006	0.000	0.000	0.000	0.000
39	B	58	GLN	0	-0.041	-0.017	32.162	0.007	0.007	0.000	0.000	0.000	0.000
40	B	59	GLN	0	0.028	0.021	31.099	0.002	0.002	0.000	0.000	0.000	0.000
41	B	60	LEU	0	0.030	0.009	28.982	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	61	PHE	0	-0.026	-0.013	26.275	0.006	0.006	0.000	0.000	0.000	0.000
43	B	62	GLU	-1	-0.830	-0.909	26.063	-0.082	-0.082	0.000	0.000	0.000	0.000
44	B	63	VAL	0	-0.041	-0.026	19.693	-0.007	-0.007	0.000	0.000	0.000	0.000
45	B	64	LYS	1	0.990	1.009	23.082	0.073	0.073	0.000	0.000	0.000	0.000
46	B	65	VAL	0	-0.046	-0.036	18.055	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	66	PHE	0	0.009	0.022	20.917	0.011	0.011	0.000	0.000	0.000	0.000
48	B	67	LYS	1	0.851	0.916	17.105	0.005	0.005	0.000	0.000	0.000	0.000
49	B	68	GLU	-1	-0.802	-0.892	20.760	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	69	LYS	1	0.909	0.929	20.646	-0.042	-0.042	0.000	0.000	0.000	0.000
51	B	70	HIS	0	-0.004	-0.005	20.394	0.002	0.002	0.000	0.000	0.000	0.000
52	B	71	HIS	0	0.049	0.030	18.944	-0.008	-0.008	0.000	0.000	0.000	0.000
53	B	72	SER	0	-0.079	-0.040	15.271	0.025	0.025	0.000	0.000	0.000	0.000
54	B	73	TRP	0	-0.013	-0.015	14.304	-0.012	-0.012	0.000	0.000	0.000	0.000
55	B	74	PHE	0	0.043	0.012	14.257	0.023	0.023	0.000	0.000	0.000	0.000
56	B	75	ILE	0	0.001	0.006	12.393	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	76	ASN	0	0.009	0.014	13.771	0.000	0.000	0.000	0.000	0.000	0.000
58	B	77	GLN	0	0.003	0.010	13.910	0.014	0.014	0.000	0.000	0.000	0.000
59	B	78	SER	0	-0.001	-0.008	9.645	-0.012	-0.012	0.000	0.000	0.000	0.000
60	B	79	VAL	0	0.045	0.017	10.329	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	80	GLN	0	-0.023	0.003	8.383	-0.100	-0.100	0.000	0.000	0.000	0.000
62	B	81	SER	0	0.011	-0.018	9.888	-0.034	-0.034	0.000	0.000	0.000	0.000
63	B	82	GLY	0	-0.014	0.006	11.877	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	83	GLY	0	0.101	0.044	13.687	0.017	0.017	0.000	0.000	0.000	0.000
65	B	84	LEU	0	-0.097	-0.039	13.825	0.000	0.000	0.000	0.000	0.000	0.000
66	B	85	LEU	0	0.027	0.038	16.898	-0.022	-0.022	0.000	0.000	0.000	0.000
67	B	86	HIS	0	0.026	0.002	15.599	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	87	PHE	0	0.038	0.014	19.898	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	88	ALA	0	-0.003	0.007	22.909	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	89	THR	0	0.043	0.015	24.623	0.004	0.004	0.000	0.000	0.000	0.000
71	B	90	PRO	0	-0.017	-0.006	28.376	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	91	VAL	0	0.032	0.022	29.657	0.004	0.004	0.000	0.000	0.000	0.000
73	B	92	ASP	-1	-0.880	-0.939	32.435	-0.050	-0.050	0.000	0.000	0.000	0.000
74	B	93	PRO	0	0.027	-0.013	34.638	0.000	0.000	0.000	0.000	0.000	0.000
75	B	94	LEU	0	0.013	0.006	35.673	0.000	0.000	0.000	0.000	0.000	0.000
76	B	95	PHE	0	0.012	0.012	35.161	0.002	0.002	0.000	0.000	0.000	0.000
77	B	96	LEU	0	0.022	0.007	30.180	0.002	0.002	0.000	0.000	0.000	0.000
78	B	97	LEU	0	-0.001	-0.002	34.684	0.002	0.002	0.000	0.000	0.000	0.000
79	B	98	LEU	0	0.005	0.002	37.811	0.003	0.003	0.000	0.000	0.000	0.000
80	B	99	HIS	0	-0.014	0.011	34.628	0.002	0.002	0.000	0.000	0.000	0.000
81	B	100	TYR	0	-0.054	-0.055	32.310	0.001	0.001	0.000	0.000	0.000	0.000
82	B	101	LEU	0	0.010	0.009	38.519	0.003	0.003	0.000	0.000	0.000	0.000
83	B	102	ILE	0	-0.021	-0.015	40.646	0.003	0.003	0.000	0.000	0.000	0.000
84	B	103	LYS	1	0.919	0.963	34.925	0.047	0.047	0.000	0.000	0.000	0.000
85	B	104	ALA	0	0.052	0.024	41.140	0.002	0.002	0.000	0.000	0.000	0.000
86	B	105	ASP	-1	-0.946	-0.981	43.691	-0.024	-0.024	0.000	0.000	0.000	0.000
87	B	106	LYS	1	0.793	0.901	43.577	0.028	0.028	0.000	0.000	0.000	0.000
88	B	107	GLU	-1	-0.979	-0.967	45.005	-0.026	-0.026	0.000	0.000	0.000	0.000
89	B	108	GLY	0	0.105	0.050	47.064	0.002	0.002	0.000	0.000	0.000	0.000
90	B	109	LYS	1	0.809	0.888	50.145	0.022	0.022	0.000	0.000	0.000	0.000
91	B	110	PHE	0	-0.044	-0.042	50.052	0.000	0.000	0.000	0.000	0.000	0.000
92	B	111	GLN	0	0.113	0.088	45.560	0.000	0.000	0.000	0.000	0.000	0.000
93	B	112	PRO	0	0.056	0.059	45.538	0.000	0.000	0.000	0.000	0.000	0.000
94	B	113	LEU	0	0.048	-0.004	39.982	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	114	ASP	-1	-0.943	-0.977	40.134	-0.045	-0.045	0.000	0.000	0.000	0.000
96	B	115	GLN	0	-0.002	-0.009	40.262	0.001	0.001	0.000	0.000	0.000	0.000
97	B	116	VAL	0	-0.040	0.003	40.766	0.001	0.001	0.000	0.000	0.000	0.000
98	B	117	VAL	0	-0.069	-0.038	35.310	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	118	VAL	0	0.033	0.024	36.025	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	119	ASP	-1	-0.813	-0.936	31.656	-0.056	-0.056	0.000	0.000	0.000	0.000
101	B	120	ASN	0	-0.030	-0.011	31.696	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	121	VAL	0	-0.019	0.009	27.403	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	122	PHE	0	-0.037	-0.015	24.803	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	123	PRO	0	0.062	0.020	26.590	0.000	0.000	0.000	0.000	0.000	0.000
105	B	124	ASN	0	-0.041	-0.027	25.149	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	125	CYS	0	0.009	0.015	28.433	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	126	ILE	0	0.065	0.021	31.060	0.003	0.003	0.000	0.000	0.000	0.000
108	B	127	LEU	0	-0.045	-0.027	27.676	0.002	0.002	0.000	0.000	0.000	0.000
109	B	128	LEU	0	-0.013	-0.002	31.995	0.001	0.001	0.000	0.000	0.000	0.000
110	B	129	LEU	0	0.042	0.025	34.747	0.003	0.003	0.000	0.000	0.000	0.000
111	B	130	LYS	1	0.874	0.941	35.173	0.067	0.067	0.000	0.000	0.000	0.000
112	B	131	LEU	0	0.012	0.026	33.949	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	132	PRO	0	-0.010	0.002	36.634	0.004	0.004	0.000	0.000	0.000	0.000
114	B	133	GLY	0	-0.021	-0.013	39.814	0.001	0.001	0.000	0.000	0.000	0.000
115	B	134	LEU	0	0.048	0.012	39.372	0.001	0.001	0.000	0.000	0.000	0.000
116	B	135	GLU	-1	-0.798	-0.849	42.424	-0.036	-0.036	0.000	0.000	0.000	0.000
117	B	136	LYS	1	0.974	0.959	45.919	0.041	0.041	0.000	0.000	0.000	0.000
118	B	137	LEU	0	-0.029	-0.004	39.373	0.001	0.001	0.000	0.000	0.000	0.000
119	B	138	LEU	0	0.061	0.023	42.379	0.001	0.001	0.000	0.000	0.000	0.000
120	B	139	HIS	0	-0.025	0.020	44.912	0.002	0.002	0.000	0.000	0.000	0.000
121	B	140	HIS	0	-0.075	-0.039	45.226	0.003	0.003	0.000	0.000	0.000	0.000
122	B	141	VAL	0	0.016	0.006	42.953	0.001	0.001	0.000	0.000	0.000	0.000
123	B	142	THR	0	-0.050	-0.039	45.322	0.001	0.001	0.000	0.000	0.000	0.000
124	B	143	GLU	-1	-0.925	-0.960	48.185	-0.025	-0.025	0.000	0.000	0.000	0.000
125	B	144	GLU	-1	-0.865	-0.950	50.196	-0.033	-0.033	0.000	0.000	0.000	0.000
126	B	145	LYS	1	0.834	0.920	51.806	0.026	0.026	0.000	0.000	0.000	0.000
127	B	146	GLY	0	0.089	0.025	52.682	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	147	ASN	0	-0.024	0.004	54.443	0.000	0.000	0.000	0.000	0.000	0.000
129	B	148	PRO	0	0.076	0.030	54.232	0.000	0.000	0.000	0.000	0.000	0.000
130	B	149	GLU	-1	-0.955	-0.994	55.178	-0.026	-0.026	0.000	0.000	0.000	0.000
131	B	150	ILE	0	-0.036	-0.019	53.315	0.000	0.000	0.000	0.000	0.000	0.000
132	B	151	ASP	-1	-0.949	-0.972	48.737	-0.042	-0.042	0.000	0.000	0.000	0.000
133	B	152	ASN	0	-0.041	0.021	50.079	0.000	0.000	0.000	0.000	0.000	0.000
134	B	153	LYN	0	-0.087	-0.021	50.937	0.001	0.001	0.000	0.000	0.000	0.000
135	B	154	LYN	0	-0.005	-0.026	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	155	TYR	-1	-0.934	-0.971	47.679	-0.032	-0.032	0.000	0.000	0.000	0.000
137	B	156	TYR	0	-0.042	-0.080	45.806	0.000	0.000	0.000	0.000	0.000	0.000
138	B	157	LYS	1	0.910	0.957	47.715	0.025	0.025	0.000	0.000	0.000	0.000
139	B	158	TYR	0	0.016	0.007	44.848	0.001	0.001	0.000	0.000	0.000	0.000
140	B	159	SER	0	0.002	0.018	47.345	0.002	0.002	0.000	0.000	0.000	0.000
141	B	160	LYS	1	0.947	0.998	46.902	0.021	0.021	0.000	0.000	0.000	0.000
142	B	161	GLU	-1	-0.914	-0.967	49.578	-0.023	-0.023	0.000	0.000	0.000	0.000
143	B	162	LYS	1	0.880	0.946	49.642	0.029	0.029	0.000	0.000	0.000	0.000
144	B	163	THR	0	0.026	-0.012	44.331	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	164	LEU	0	0.004	0.005	46.359	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	165	LYS	1	0.953	0.995	48.286	0.022	0.022	0.000	0.000	0.000	0.000
147	B	166	TRP	0	-0.016	-0.007	39.708	0.000	0.000	0.000	0.000	0.000	0.000
148	B	167	LEU	0	0.001	-0.019	41.626	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	168	GLU	-1	-0.879	-0.940	45.013	-0.023	-0.023	0.000	0.000	0.000	0.000
150	B	169	LYS	1	0.912	0.953	46.727	0.031	0.031	0.000	0.000	0.000	0.000
151	B	170	LYS	1	0.836	0.924	39.316	0.044	0.044	0.000	0.000	0.000	0.000
152	B	171	VAL	0	0.069	0.041	42.637	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	172	ASN	0	0.049	0.022	44.435	0.001	0.001	0.000	0.000	0.000	0.000
154	B	173	GLN	0	-0.016	0.003	41.802	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	174	THR	0	-0.035	-0.024	39.305	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	175	VAL	0	0.041	0.015	41.834	0.000	0.000	0.000	0.000	0.000	0.000
157	B	176	ALA	0	-0.020	-0.004	44.752	0.001	0.001	0.000	0.000	0.000	0.000
158	B	177	ALA	0	0.006	0.003	39.931	0.000	0.000	0.000	0.000	0.000	0.000
159	B	178	LEU	0	0.002	0.009	39.561	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	179	LYS	1	0.957	0.986	41.761	0.022	0.022	0.000	0.000	0.000	0.000
161	B	180	THR	0	-0.065	-0.034	42.434	0.001	0.001	0.000	0.000	0.000	0.000
162	B	181	ASN	0	-0.054	-0.038	37.657	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	182	ASN	0	-0.101	-0.036	39.790	0.001	0.001	0.000	0.000	0.000	0.000
164	B	183	VAL	0	-0.001	0.006	37.472	0.000	0.000	0.000	0.000	0.000	0.000
165	B	184	ASN	0	0.007	-0.021	39.920	0.002	0.002	0.000	0.000	0.000	0.000
166	B	185	NME	0	-0.014	0.030	42.221	0.000	0.000	0.000	0.000	0.000	0.000
167	B	204	ACE	0	0.017	0.002	51.630	0.000	0.000	0.000	0.000	0.000	0.000
168	B	205	GLU	-1	-1.017	-1.024	50.572	-0.019	-0.019	0.000	0.000	0.000	0.000
169	B	206	GLU	-1	-0.907	-0.951	49.699	-0.014	-0.014	0.000	0.000	0.000	0.000
170	B	207	ASP	-1	-0.859	-0.937	47.273	-0.017	-0.017	0.000	0.000	0.000	0.000
171	B	208	TYR	0	0.039	-0.006	42.299	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	209	ILE	0	0.005	0.016	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	210	ARG	1	0.909	0.953	44.427	0.017	0.017	0.000	0.000	0.000	0.000
174	B	211	TYR	0	-0.018	0.006	36.935	0.000	0.000	0.000	0.000	0.000	0.000
175	B	212	ALA	0	0.014	-0.003	40.306	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	213	HIS	0	-0.037	-0.017	40.810	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	214	GLY	0	0.043	0.019	39.690	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	215	LEU	0	-0.008	0.013	34.606	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	216	ILE	0	0.001	-0.014	36.015	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	217	SER	0	-0.055	-0.034	37.621	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	218	ASP	-1	-0.909	-0.959	32.608	-0.035	-0.035	0.000	0.000	0.000	0.000
182	B	219	TYR	0	-0.141	-0.092	31.087	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	220	ILE	0	-0.046	-0.020	34.915	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	221	PRO	0	0.045	0.029	37.150	0.002	0.002	0.000	0.000	0.000	0.000
185	B	222	LYS	1	0.896	0.922	38.113	0.018	0.018	0.000	0.000	0.000	0.000
186	B	223	GLU	-1	-0.904	-0.967	39.941	-0.021	-0.021	0.000	0.000	0.000	0.000
187	B	224	LEU	0	-0.025	-0.013	41.599	0.001	0.001	0.000	0.000	0.000	0.000
188	B	225	SER	0	0.008	0.008	40.740	0.001	0.001	0.000	0.000	0.000	0.000
189	B	226	ASP	-1	-0.772	-0.877	42.838	-0.016	-0.016	0.000	0.000	0.000	0.000
190	B	227	ASP	-1	-0.969	-0.996	45.919	-0.019	-0.019	0.000	0.000	0.000	0.000
191	B	228	LEU	0	0.014	0.001	43.290	0.000	0.000	0.000	0.000	0.000	0.000
192	B	229	SER	0	-0.097	-0.040	46.533	0.001	0.001	0.000	0.000	0.000	0.000
193	B	230	LYS	1	0.903	0.952	48.166	0.018	0.018	0.000	0.000	0.000	0.000
194	B	231	TYR	0	-0.073	-0.021	50.021	0.001	0.001	0.000	0.000	0.000	0.000
195	B	232	NME	0	0.033	0.033	51.290	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:12:ACE )