FMO DATABASE

FMODB ID: J39L9

Calculation Name: 3PUF-B-Xray372

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: 2023-06-19

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2051523.335742
FMO2-HF: Nuclear repulsion	1974814.662015
FMO2-HF: Total energy	-76708.673727
FMO2-MP2: Total energy	-76934.082311

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:13:MET)

Summations of interaction energy for fragment #1(B:13:MET)

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.
-3.461	0.036	0.77	-1.513	-2.753	-0.007

Interaction energy analysis for fragmet #1(B:13:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.009

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	15	GLN	0	-0.008	-0.021	2.714	-3.458	-0.218	0.770	-1.485	-2.524	-0.007
4	B	16	HIS	0	-0.054	-0.047	4.079	1.208	1.465	0.000	-0.028	-0.229	0.000
5	B	17	VAL	0	0.046	0.033	6.636	-0.202	-0.202	0.000	0.000	0.000	0.000
6	B	18	PHE	0	0.010	-0.012	8.751	0.180	0.180	0.000	0.000	0.000	0.000
7	B	19	LEU	0	0.007	0.015	11.965	-0.042	-0.042	0.000	0.000	0.000	0.000
8	B	20	VAL	0	-0.013	-0.004	13.918	0.053	0.053	0.000	0.000	0.000	0.000
9	B	21	SER	0	0.016	0.000	16.795	0.007	0.007	0.000	0.000	0.000	0.000
10	B	22	GLU	-1	-0.935	-0.972	19.531	-0.238	-0.238	0.000	0.000	0.000	0.000
11	B	23	TYR	0	-0.045	-0.041	20.918	-0.016	-0.016	0.000	0.000	0.000	0.000
12	B	24	LEU	0	-0.048	0.001	16.491	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	35	LEU	0	0.005	0.008	14.271	0.009	0.009	0.000	0.000	0.000	0.000
14	B	36	MET	0	-0.044	-0.020	13.019	-0.035	-0.035	0.000	0.000	0.000	0.000
15	B	37	PHE	0	0.013	0.003	9.158	0.005	0.005	0.000	0.000	0.000	0.000
16	B	38	VAL	0	-0.011	-0.015	13.252	0.064	0.064	0.000	0.000	0.000	0.000
17	B	39	LYS	1	0.947	0.979	16.252	-0.453	-0.453	0.000	0.000	0.000	0.000
18	B	40	LEU	0	-0.003	-0.007	17.751	0.001	0.001	0.000	0.000	0.000	0.000
19	B	41	VAL	0	0.042	0.029	21.352	0.017	0.017	0.000	0.000	0.000	0.000
20	B	42	ASN	0	0.009	-0.003	23.501	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	43	PRO	0	-0.017	-0.016	24.889	0.003	0.003	0.000	0.000	0.000	0.000
22	B	44	CYS	0	-0.047	-0.008	28.116	0.003	0.003	0.000	0.000	0.000	0.000
23	B	45	SER	0	0.021	0.000	26.158	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	46	GLY	0	-0.006	0.008	27.792	0.006	0.006	0.000	0.000	0.000	0.000
25	B	47	GLU	-1	-0.928	-0.963	24.001	0.235	0.235	0.000	0.000	0.000	0.000
26	B	48	GLY	0	-0.039	-0.033	20.618	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	49	ALA	0	0.010	0.004	19.037	0.002	0.002	0.000	0.000	0.000	0.000
28	B	50	ILE	0	-0.039	-0.020	12.806	0.011	0.011	0.000	0.000	0.000	0.000
29	B	51	TYR	0	0.014	0.005	16.269	-0.045	-0.045	0.000	0.000	0.000	0.000
30	B	52	LEU	0	-0.030	-0.003	13.153	0.014	0.014	0.000	0.000	0.000	0.000
31	B	53	PHE	0	0.010	0.004	16.073	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	54	ASN	0	0.028	-0.001	17.485	-0.015	-0.015	0.000	0.000	0.000	0.000
33	B	55	MET	0	0.046	0.008	18.685	0.020	0.020	0.000	0.000	0.000	0.000
34	B	56	CYS	0	-0.009	-0.006	21.296	0.012	0.012	0.000	0.000	0.000	0.000
35	B	57	LEU	0	0.018	0.010	23.248	0.005	0.005	0.000	0.000	0.000	0.000
36	B	58	GLN	0	-0.058	-0.028	24.117	0.016	0.016	0.000	0.000	0.000	0.000
37	B	59	GLN	0	0.054	0.052	22.622	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	60	LEU	0	0.027	0.011	20.916	0.000	0.000	0.000	0.000	0.000	0.000
39	B	61	PHE	0	-0.014	-0.014	18.302	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	62	GLU	-1	-0.764	-0.855	19.124	0.044	0.044	0.000	0.000	0.000	0.000
41	B	63	VAL	0	-0.040	-0.025	13.300	-0.038	-0.038	0.000	0.000	0.000	0.000
42	B	64	LYS	1	0.888	0.948	16.685	0.015	0.015	0.000	0.000	0.000	0.000
43	B	65	VAL	0	-0.051	-0.039	14.116	-0.036	-0.036	0.000	0.000	0.000	0.000
44	B	66	PHE	0	0.020	0.028	16.321	0.027	0.027	0.000	0.000	0.000	0.000
45	B	67	LYS	1	0.825	0.886	16.018	-0.083	-0.083	0.000	0.000	0.000	0.000
46	B	68	GLU	-1	-0.788	-0.873	18.303	-0.024	-0.024	0.000	0.000	0.000	0.000
47	B	69	LYS	1	0.920	0.943	19.485	-0.161	-0.161	0.000	0.000	0.000	0.000
48	B	70	HIS	0	-0.003	-0.006	19.884	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	71	HIS	0	0.030	0.011	17.306	-0.054	-0.054	0.000	0.000	0.000	0.000
50	B	72	SER	0	-0.068	-0.038	14.045	0.054	0.054	0.000	0.000	0.000	0.000
51	B	73	TRP	0	-0.010	-0.011	11.219	-0.046	-0.046	0.000	0.000	0.000	0.000
52	B	74	PHE	0	0.031	0.012	12.169	-0.038	-0.038	0.000	0.000	0.000	0.000
53	B	75	ILE	0	0.002	0.007	8.175	0.096	0.096	0.000	0.000	0.000	0.000
54	B	76	ASN	0	0.008	0.007	10.323	-0.114	-0.114	0.000	0.000	0.000	0.000
55	B	77	GLN	0	0.004	0.010	11.674	0.118	0.118	0.000	0.000	0.000	0.000
56	B	78	SER	0	-0.014	-0.004	7.702	-0.240	-0.240	0.000	0.000	0.000	0.000
57	B	79	VAL	0	0.055	0.022	9.136	0.155	0.155	0.000	0.000	0.000	0.000
58	B	80	GLN	0	-0.018	-0.004	6.261	-0.680	-0.680	0.000	0.000	0.000	0.000
59	B	81	SER	0	0.015	-0.009	9.193	0.081	0.081	0.000	0.000	0.000	0.000
60	B	82	GLY	0	-0.002	0.013	10.814	0.048	0.048	0.000	0.000	0.000	0.000
61	B	83	GLY	0	0.101	0.052	12.473	0.034	0.034	0.000	0.000	0.000	0.000
62	B	84	LEU	0	-0.097	-0.037	11.512	0.037	0.037	0.000	0.000	0.000	0.000
63	B	85	LEU	0	0.016	0.027	12.273	-0.120	-0.120	0.000	0.000	0.000	0.000
64	B	86	HIS	0	0.019	0.003	10.476	0.086	0.086	0.000	0.000	0.000	0.000
65	B	87	PHE	0	0.048	0.019	13.843	-0.069	-0.069	0.000	0.000	0.000	0.000
66	B	88	ALA	0	-0.001	0.007	15.090	0.041	0.041	0.000	0.000	0.000	0.000
67	B	89	THR	0	0.045	0.023	17.108	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	90	PRO	0	-0.010	-0.010	20.936	0.019	0.019	0.000	0.000	0.000	0.000
69	B	91	VAL	0	0.031	0.022	22.480	0.007	0.007	0.000	0.000	0.000	0.000
70	B	92	ASP	-1	-0.846	-0.911	25.195	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	93	PRO	0	0.020	-0.016	27.212	0.010	0.010	0.000	0.000	0.000	0.000
72	B	94	LEU	0	0.009	0.000	28.468	0.011	0.011	0.000	0.000	0.000	0.000
73	B	95	PHE	0	0.024	0.015	28.827	0.005	0.005	0.000	0.000	0.000	0.000
74	B	96	LEU	0	0.021	0.009	23.879	0.007	0.007	0.000	0.000	0.000	0.000
75	B	97	LEU	0	-0.007	-0.006	28.591	0.008	0.008	0.000	0.000	0.000	0.000
76	B	98	LEU	0	0.007	0.003	31.470	0.004	0.004	0.000	0.000	0.000	0.000
77	B	99	HIS	0	0.000	0.017	30.087	0.009	0.009	0.000	0.000	0.000	0.000
78	B	100	TYR	0	-0.047	-0.055	27.532	0.004	0.004	0.000	0.000	0.000	0.000
79	B	101	LEU	0	0.010	0.007	33.196	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	102	ILE	0	-0.015	-0.012	35.393	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	103	LYS	1	0.882	0.946	30.337	-0.122	-0.122	0.000	0.000	0.000	0.000
82	B	104	ALA	0	0.057	0.032	36.645	0.001	0.001	0.000	0.000	0.000	0.000
83	B	105	ASP	-1	-0.904	-0.938	38.865	0.051	0.051	0.000	0.000	0.000	0.000
84	B	106	LYS	1	0.806	0.891	39.728	-0.069	-0.069	0.000	0.000	0.000	0.000
85	B	107	GLU	-1	-0.923	-0.926	40.863	0.070	0.070	0.000	0.000	0.000	0.000
86	B	108	GLY	0	0.119	0.055	42.891	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	109	LYS	1	0.818	0.895	45.551	-0.043	-0.043	0.000	0.000	0.000	0.000
88	B	110	PHE	0	-0.061	-0.046	44.226	0.001	0.001	0.000	0.000	0.000	0.000
89	B	111	GLN	0	0.075	0.058	40.111	0.001	0.001	0.000	0.000	0.000	0.000
90	B	112	PRO	0	0.018	0.031	39.523	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	113	LEU	0	0.047	-0.003	33.124	0.004	0.004	0.000	0.000	0.000	0.000
92	B	114	ASP	-1	-0.876	-0.935	34.015	0.064	0.064	0.000	0.000	0.000	0.000
93	B	115	GLN	0	-0.049	-0.040	34.622	0.006	0.006	0.000	0.000	0.000	0.000
94	B	116	VAL	0	-0.029	0.010	34.834	0.004	0.004	0.000	0.000	0.000	0.000
95	B	117	VAL	0	-0.069	-0.042	29.384	0.006	0.006	0.000	0.000	0.000	0.000
96	B	118	VAL	0	0.036	0.025	30.904	0.004	0.004	0.000	0.000	0.000	0.000
97	B	119	ASP	-1	-0.805	-0.924	26.961	0.164	0.164	0.000	0.000	0.000	0.000
98	B	120	ASN	0	-0.023	-0.005	27.315	0.001	0.001	0.000	0.000	0.000	0.000
99	B	121	VAL	0	-0.009	0.014	24.345	0.018	0.018	0.000	0.000	0.000	0.000
100	B	122	PHE	0	-0.045	-0.024	21.281	0.035	0.035	0.000	0.000	0.000	0.000
101	B	123	PRO	0	0.064	0.019	22.270	-0.021	-0.021	0.000	0.000	0.000	0.000
102	B	124	ASN	0	-0.049	-0.025	19.051	-0.032	-0.032	0.000	0.000	0.000	0.000
103	B	125	CYS	0	0.016	0.020	22.517	-0.018	-0.018	0.000	0.000	0.000	0.000
104	B	126	ILE	0	0.075	0.025	25.511	-0.015	-0.015	0.000	0.000	0.000	0.000
105	B	127	LEU	0	-0.034	-0.017	20.466	-0.013	-0.013	0.000	0.000	0.000	0.000
106	B	128	LEU	0	-0.008	-0.002	25.084	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	129	LEU	0	0.039	0.019	27.629	-0.009	-0.009	0.000	0.000	0.000	0.000
108	B	130	LYS	1	0.842	0.930	27.425	-0.024	-0.024	0.000	0.000	0.000	0.000
109	B	131	LEU	0	0.034	0.032	25.924	-0.010	-0.010	0.000	0.000	0.000	0.000
110	B	132	PRO	0	-0.008	0.005	28.405	0.002	0.002	0.000	0.000	0.000	0.000
111	B	133	GLY	0	-0.013	-0.011	31.478	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	134	LEU	0	0.054	0.022	31.689	0.000	0.000	0.000	0.000	0.000	0.000
113	B	135	GLU	-1	-0.771	-0.842	34.682	0.017	0.017	0.000	0.000	0.000	0.000
114	B	136	LYS	1	0.979	0.972	37.760	0.017	0.017	0.000	0.000	0.000	0.000
115	B	137	LEU	0	-0.003	0.009	31.700	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	138	LEU	0	0.056	0.021	35.198	0.002	0.002	0.000	0.000	0.000	0.000
117	B	139	HIS	0	-0.063	-0.015	37.756	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	140	HIS	0	-0.062	-0.029	38.176	0.001	0.001	0.000	0.000	0.000	0.000
119	B	141	VAL	0	0.020	0.010	36.475	0.001	0.001	0.000	0.000	0.000	0.000
120	B	142	THR	0	-0.045	-0.025	38.829	0.005	0.005	0.000	0.000	0.000	0.000
121	B	143	GLU	-1	-0.826	-0.883	41.678	0.018	0.018	0.000	0.000	0.000	0.000
122	B	144	GLU	-1	-0.830	-0.918	43.232	0.019	0.019	0.000	0.000	0.000	0.000
123	B	145	LYS	1	0.854	0.928	45.075	-0.027	-0.027	0.000	0.000	0.000	0.000
124	B	146	GLY	0	0.057	0.016	45.932	0.002	0.002	0.000	0.000	0.000	0.000
125	B	147	ASN	0	-0.033	-0.033	47.477	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	148	PRO	0	0.039	-0.003	46.629	0.001	0.001	0.000	0.000	0.000	0.000
127	B	149	GLU	-1	-0.916	-0.934	47.526	0.011	0.011	0.000	0.000	0.000	0.000
128	B	150	ILE	0	-0.041	-0.016	46.336	0.000	0.000	0.000	0.000	0.000	0.000
129	B	151	ASP	-1	-0.904	-0.968	42.430	0.023	0.023	0.000	0.000	0.000	0.000
130	B	152	ASN	0	-0.083	-0.048	41.182	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	153	LYN	0	-0.043	0.019	41.883	0.001	0.001	0.000	0.000	0.000	0.000
132	B	154	LYS	1	0.795	0.898	40.699	-0.015	-0.015	0.000	0.000	0.000	0.000
133	B	155	TYR	0	-0.015	-0.014	40.972	0.004	0.004	0.000	0.000	0.000	0.000
134	B	156	TYR	0	-0.004	-0.045	38.723	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	157	LYS	1	0.850	0.915	41.710	-0.044	-0.044	0.000	0.000	0.000	0.000
136	B	158	TYR	0	0.021	0.012	38.929	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	159	SER	0	-0.012	-0.009	41.557	0.001	0.001	0.000	0.000	0.000	0.000
138	B	160	LYS	1	0.897	0.940	42.232	-0.044	-0.044	0.000	0.000	0.000	0.000
139	B	161	GLU	-1	-0.808	-0.903	43.873	0.016	0.016	0.000	0.000	0.000	0.000
140	B	162	LYS	1	0.863	0.927	43.030	-0.020	-0.020	0.000	0.000	0.000	0.000
141	B	163	THR	0	0.015	-0.006	38.440	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	164	LEU	0	0.012	0.007	40.273	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	165	LYS	1	0.849	0.927	42.491	-0.017	-0.017	0.000	0.000	0.000	0.000
144	B	166	TRP	0	-0.038	-0.021	33.036	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	167	LEU	0	0.003	-0.015	35.832	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	168	GLU	-1	-0.890	-0.942	38.926	0.006	0.006	0.000	0.000	0.000	0.000
147	B	169	LYS	1	0.890	0.944	39.822	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	170	LYS	1	0.827	0.920	32.426	0.004	0.004	0.000	0.000	0.000	0.000
149	B	171	VAL	0	0.045	0.035	36.304	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	172	ASN	0	0.026	0.011	38.461	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	173	GLN	0	-0.018	-0.007	34.669	0.000	0.000	0.000	0.000	0.000	0.000
152	B	174	THR	0	0.009	-0.013	32.912	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	175	VAL	0	0.037	0.020	35.566	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	176	ALA	0	-0.028	-0.010	38.465	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	177	ALA	0	0.001	-0.002	33.337	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	178	LEU	0	0.004	0.003	33.708	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	179	LYS	1	0.887	0.937	35.806	0.018	0.018	0.000	0.000	0.000	0.000
158	B	180	THR	0	-0.051	-0.021	35.479	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	181	ASN	0	-0.062	-0.042	31.189	-0.012	-0.012	0.000	0.000	0.000	0.000
160	B	182	ASN	0	-0.062	-0.010	33.818	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	183	VAL	0	0.002	0.006	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	184	ASN	0	-0.016	0.007	34.640	0.001	0.001	0.000	0.000	0.000	0.000
163	B	205	GLU	-1	-0.880	-0.943	45.242	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	206	GLU	-1	-0.846	-0.925	44.540	0.012	0.012	0.000	0.000	0.000	0.000
165	B	207	ASP	-1	-0.853	-0.935	42.765	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	208	TYR	0	0.005	-0.008	37.358	0.001	0.001	0.000	0.000	0.000	0.000
167	B	209	ILE	0	-0.009	0.004	39.352	0.001	0.001	0.000	0.000	0.000	0.000
168	B	210	ARG	1	0.848	0.907	40.266	-0.013	-0.013	0.000	0.000	0.000	0.000
169	B	211	TYR	0	-0.007	0.014	32.121	0.005	0.005	0.000	0.000	0.000	0.000
170	B	212	ALA	0	0.003	-0.008	35.642	0.002	0.002	0.000	0.000	0.000	0.000
171	B	213	HIS	0	-0.062	-0.032	35.610	0.001	0.001	0.000	0.000	0.000	0.000
172	B	214	GLY	0	0.054	0.025	35.426	0.005	0.005	0.000	0.000	0.000	0.000
173	B	215	LEU	0	-0.008	0.014	29.348	0.004	0.004	0.000	0.000	0.000	0.000
174	B	216	ILE	0	-0.007	-0.019	31.017	0.004	0.004	0.000	0.000	0.000	0.000
175	B	217	SER	0	-0.058	-0.036	32.595	0.006	0.006	0.000	0.000	0.000	0.000
176	B	218	ASP	-1	-0.875	-0.923	28.065	0.067	0.067	0.000	0.000	0.000	0.000
177	B	219	TYR	0	-0.141	-0.095	25.056	0.005	0.005	0.000	0.000	0.000	0.000
178	B	220	ILE	0	-0.050	-0.024	29.694	0.002	0.002	0.000	0.000	0.000	0.000
179	B	221	PRO	0	0.023	0.025	32.839	0.002	0.002	0.000	0.000	0.000	0.000
180	B	222	LYS	1	0.900	0.925	33.975	-0.071	-0.071	0.000	0.000	0.000	0.000
181	B	223	GLU	-1	-0.869	-0.947	36.391	0.079	0.079	0.000	0.000	0.000	0.000
182	B	224	LEU	0	-0.045	-0.030	36.604	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	225	SER	0	0.017	0.011	36.557	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	226	ASP	-1	-0.794	-0.882	38.543	0.051	0.051	0.000	0.000	0.000	0.000
185	B	227	ASP	-1	-0.825	-0.897	42.017	0.040	0.040	0.000	0.000	0.000	0.000
186	B	228	LEU	0	-0.020	-0.011	38.202	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	229	SER	0	-0.067	-0.020	42.191	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	230	LYS	1	0.854	0.915	43.735	-0.046	-0.046	0.000	0.000	0.000	0.000
189	B	231	TYR	0	-0.025	0.010	44.818	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:13:MET)