FMO DATABASE

FMODB ID: 3QV9L

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	OptAll
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	-2060054.164436
FMO2-HF: Nuclear repulsion	1983344.874589
FMO2-HF: Total energy	-76709.289847
FMO2-MP2: Total energy	-76934.69612

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.
-3.358	-0.077	0.38	-1.334	-2.327	-0.006

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 : -0.003 / q_NPA : -0.008

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	0.034	0.007	2.850	-3.592	-0.636	0.380	-1.296	-2.040	-0.006
4	B	16	HIS	0	-0.046	-0.048	3.793	1.333	1.658	0.000	-0.038	-0.287	0.000
5	B	17	VAL	0	0.042	0.032	6.361	-0.125	-0.125	0.000	0.000	0.000	0.000
6	B	18	PHE	0	0.016	-0.012	8.599	0.196	0.196	0.000	0.000	0.000	0.000
7	B	19	LEU	0	0.000	0.022	11.660	-0.036	-0.036	0.000	0.000	0.000	0.000
8	B	20	VAL	0	0.000	-0.009	13.752	0.039	0.039	0.000	0.000	0.000	0.000
9	B	21	SER	0	0.026	0.008	16.747	0.020	0.020	0.000	0.000	0.000	0.000
10	B	22	GLU	-1	-0.930	-0.965	19.403	-0.255	-0.255	0.000	0.000	0.000	0.000
11	B	23	TYR	0	-0.045	-0.033	20.675	-0.017	-0.017	0.000	0.000	0.000	0.000
12	B	24	LEU	0	-0.061	-0.018	16.612	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	35	LEU	0	0.000	0.008	14.042	0.011	0.011	0.000	0.000	0.000	0.000
14	B	36	MET	0	-0.040	-0.017	12.842	-0.038	-0.038	0.000	0.000	0.000	0.000
15	B	37	PHE	0	0.024	0.009	8.959	0.011	0.011	0.000	0.000	0.000	0.000
16	B	38	VAL	0	-0.011	-0.005	12.994	0.059	0.059	0.000	0.000	0.000	0.000
17	B	39	LYS	1	0.946	0.978	15.704	-0.440	-0.440	0.000	0.000	0.000	0.000
18	B	40	LEU	0	-0.008	-0.012	17.201	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	41	VAL	0	0.037	0.037	20.835	0.015	0.015	0.000	0.000	0.000	0.000
20	B	42	ASN	0	0.033	0.019	23.297	-0.035	-0.035	0.000	0.000	0.000	0.000
21	B	43	PRO	0	-0.017	-0.020	24.618	0.004	0.004	0.000	0.000	0.000	0.000
22	B	44	CYS	0	-0.031	-0.004	27.702	0.004	0.004	0.000	0.000	0.000	0.000
23	B	45	SER	0	0.022	0.005	26.055	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	46	GLY	0	-0.051	-0.013	27.821	0.008	0.008	0.000	0.000	0.000	0.000
25	B	47	GLU	-1	-0.903	-0.961	23.715	0.228	0.228	0.000	0.000	0.000	0.000
26	B	48	GLY	0	-0.035	-0.030	20.788	-0.013	-0.013	0.000	0.000	0.000	0.000
27	B	49	ALA	0	-0.010	-0.003	18.833	0.016	0.016	0.000	0.000	0.000	0.000
28	B	50	ILE	0	-0.031	-0.027	12.674	0.026	0.026	0.000	0.000	0.000	0.000
29	B	51	TYR	0	-0.001	-0.011	16.067	-0.046	-0.046	0.000	0.000	0.000	0.000
30	B	52	LEU	0	-0.021	-0.009	12.995	0.010	0.010	0.000	0.000	0.000	0.000
31	B	53	PHE	0	0.026	0.004	15.814	0.001	0.001	0.000	0.000	0.000	0.000
32	B	54	ASN	0	0.053	0.015	17.569	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	55	MET	0	0.052	0.009	18.377	0.019	0.019	0.000	0.000	0.000	0.000
34	B	56	CYS	0	-0.015	-0.004	20.996	0.015	0.015	0.000	0.000	0.000	0.000
35	B	57	LEU	0	0.003	0.008	22.898	0.004	0.004	0.000	0.000	0.000	0.000
36	B	58	GLN	0	-0.064	-0.034	23.868	0.019	0.019	0.000	0.000	0.000	0.000
37	B	59	GLN	0	0.064	0.050	22.794	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	60	LEU	0	-0.014	-0.008	20.093	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	61	PHE	0	-0.010	-0.010	18.027	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	62	GLU	-1	-0.746	-0.846	18.705	0.027	0.027	0.000	0.000	0.000	0.000
41	B	63	VAL	0	-0.041	-0.034	12.813	-0.049	-0.049	0.000	0.000	0.000	0.000
42	B	64	LYS	1	0.885	0.948	16.228	0.037	0.037	0.000	0.000	0.000	0.000
43	B	65	VAL	0	-0.047	-0.037	13.975	-0.037	-0.037	0.000	0.000	0.000	0.000
44	B	66	PHE	0	0.020	0.031	16.308	0.030	0.030	0.000	0.000	0.000	0.000
45	B	67	LYS	1	0.816	0.874	15.537	-0.071	-0.071	0.000	0.000	0.000	0.000
46	B	68	GLU	-1	-0.816	-0.870	17.940	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	69	LYS	1	0.929	0.940	19.382	-0.159	-0.159	0.000	0.000	0.000	0.000
48	B	70	HIS	0	0.009	-0.003	20.123	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	71	HIS	0	0.028	0.025	17.261	-0.059	-0.059	0.000	0.000	0.000	0.000
50	B	72	SER	0	-0.081	-0.063	14.098	0.066	0.066	0.000	0.000	0.000	0.000
51	B	73	TRP	0	-0.021	-0.014	11.211	-0.032	-0.032	0.000	0.000	0.000	0.000
52	B	74	PHE	0	0.016	0.002	12.444	-0.019	-0.019	0.000	0.000	0.000	0.000
53	B	75	ILE	0	-0.002	-0.001	8.511	0.074	0.074	0.000	0.000	0.000	0.000
54	B	76	ASN	0	0.024	0.022	10.560	-0.096	-0.096	0.000	0.000	0.000	0.000
55	B	77	GLN	0	0.001	0.008	12.296	0.068	0.068	0.000	0.000	0.000	0.000
56	B	78	SER	0	-0.020	-0.008	8.036	-0.207	-0.207	0.000	0.000	0.000	0.000
57	B	79	VAL	0	0.051	0.020	9.187	0.156	0.156	0.000	0.000	0.000	0.000
58	B	80	GLN	0	-0.018	-0.006	6.291	-0.751	-0.751	0.000	0.000	0.000	0.000
59	B	81	SER	0	0.040	0.006	9.481	0.058	0.058	0.000	0.000	0.000	0.000
60	B	82	GLY	0	0.015	0.024	10.692	0.078	0.078	0.000	0.000	0.000	0.000
61	B	83	GLY	0	0.068	0.033	12.239	0.034	0.034	0.000	0.000	0.000	0.000
62	B	84	LEU	0	-0.067	-0.015	10.945	0.071	0.071	0.000	0.000	0.000	0.000
63	B	85	LEU	0	0.009	0.022	12.106	-0.138	-0.138	0.000	0.000	0.000	0.000
64	B	86	HIS	0	0.033	0.024	10.051	0.096	0.096	0.000	0.000	0.000	0.000
65	B	87	PHE	0	0.035	0.009	13.358	-0.076	-0.076	0.000	0.000	0.000	0.000
66	B	88	ALA	0	-0.004	0.004	14.566	0.047	0.047	0.000	0.000	0.000	0.000
67	B	89	THR	0	0.020	0.006	16.555	-0.020	-0.020	0.000	0.000	0.000	0.000
68	B	90	PRO	0	-0.013	-0.008	20.401	0.021	0.021	0.000	0.000	0.000	0.000
69	B	91	VAL	0	0.015	0.016	22.395	0.008	0.008	0.000	0.000	0.000	0.000
70	B	92	ASP	-1	-0.811	-0.901	24.897	-0.014	-0.014	0.000	0.000	0.000	0.000
71	B	93	PRO	0	0.025	-0.005	26.820	0.010	0.010	0.000	0.000	0.000	0.000
72	B	94	LEU	0	0.006	0.004	28.191	0.012	0.012	0.000	0.000	0.000	0.000
73	B	95	PHE	0	0.032	0.020	28.352	0.005	0.005	0.000	0.000	0.000	0.000
74	B	96	LEU	0	0.005	0.007	23.614	0.009	0.009	0.000	0.000	0.000	0.000
75	B	97	LEU	0	-0.006	-0.010	28.309	0.009	0.009	0.000	0.000	0.000	0.000
76	B	98	LEU	0	0.003	0.003	31.359	0.005	0.005	0.000	0.000	0.000	0.000
77	B	99	HIS	0	0.007	0.018	29.678	0.011	0.011	0.000	0.000	0.000	0.000
78	B	100	TYR	0	-0.037	-0.051	27.110	0.005	0.005	0.000	0.000	0.000	0.000
79	B	101	LEU	0	0.003	0.001	32.620	0.000	0.000	0.000	0.000	0.000	0.000
80	B	102	ILE	0	-0.021	-0.015	35.293	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	103	LYS	1	0.874	0.953	29.569	-0.118	-0.118	0.000	0.000	0.000	0.000
82	B	104	ALA	0	0.067	0.035	35.797	0.001	0.001	0.000	0.000	0.000	0.000
83	B	105	ASP	-1	-0.886	-0.930	38.144	0.049	0.049	0.000	0.000	0.000	0.000
84	B	106	LYS	1	0.786	0.866	39.356	-0.068	-0.068	0.000	0.000	0.000	0.000
85	B	107	GLU	-1	-0.902	-0.912	40.725	0.070	0.070	0.000	0.000	0.000	0.000
86	B	108	GLY	0	0.089	0.041	42.643	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	109	LYS	1	0.833	0.895	44.641	-0.041	-0.041	0.000	0.000	0.000	0.000
88	B	110	PHE	0	-0.054	-0.038	43.893	0.000	0.000	0.000	0.000	0.000	0.000
89	B	111	GLN	0	0.076	0.054	39.457	0.000	0.000	0.000	0.000	0.000	0.000
90	B	112	PRO	0	0.031	0.031	39.152	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	113	LEU	0	0.025	0.002	32.516	0.005	0.005	0.000	0.000	0.000	0.000
92	B	114	ASP	-1	-0.858	-0.935	33.467	0.058	0.058	0.000	0.000	0.000	0.000
93	B	115	GLN	0	-0.073	-0.053	34.108	0.007	0.007	0.000	0.000	0.000	0.000
94	B	116	VAL	0	-0.012	0.007	34.559	0.005	0.005	0.000	0.000	0.000	0.000
95	B	117	VAL	0	-0.082	-0.044	29.195	0.006	0.006	0.000	0.000	0.000	0.000
96	B	118	VAL	0	0.056	0.038	30.397	0.003	0.003	0.000	0.000	0.000	0.000
97	B	119	ASP	-1	-0.789	-0.913	26.631	0.159	0.159	0.000	0.000	0.000	0.000
98	B	120	ASN	0	-0.013	-0.005	27.157	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	121	VAL	0	-0.022	0.009	23.837	0.019	0.019	0.000	0.000	0.000	0.000
100	B	122	PHE	0	-0.043	-0.017	21.081	0.033	0.033	0.000	0.000	0.000	0.000
101	B	123	PRO	0	0.091	0.034	22.451	-0.022	-0.022	0.000	0.000	0.000	0.000
102	B	124	ASN	0	-0.012	-0.009	18.369	-0.032	-0.032	0.000	0.000	0.000	0.000
103	B	125	CYS	0	-0.034	0.001	22.148	-0.021	-0.021	0.000	0.000	0.000	0.000
104	B	126	ILE	0	0.072	0.029	25.180	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	127	LEU	0	-0.031	-0.013	20.045	-0.013	-0.013	0.000	0.000	0.000	0.000
106	B	128	LEU	0	-0.012	-0.010	24.734	-0.015	-0.015	0.000	0.000	0.000	0.000
107	B	129	LEU	0	0.013	0.013	27.360	-0.009	-0.009	0.000	0.000	0.000	0.000
108	B	130	LYS	1	0.833	0.916	26.948	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	131	LEU	0	0.024	0.031	25.481	-0.011	-0.011	0.000	0.000	0.000	0.000
110	B	132	PRO	0	0.015	0.014	27.951	0.003	0.003	0.000	0.000	0.000	0.000
111	B	133	GLY	0	-0.002	-0.014	31.032	0.000	0.000	0.000	0.000	0.000	0.000
112	B	134	LEU	0	0.018	0.011	30.985	0.000	0.000	0.000	0.000	0.000	0.000
113	B	135	GLU	-1	-0.739	-0.832	34.252	0.012	0.012	0.000	0.000	0.000	0.000
114	B	136	LYS	1	0.965	0.972	37.275	0.023	0.023	0.000	0.000	0.000	0.000
115	B	137	LEU	0	-0.011	0.010	31.350	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	138	LEU	0	0.073	0.025	34.684	0.002	0.002	0.000	0.000	0.000	0.000
117	B	139	HIS	0	-0.054	-0.007	37.411	0.000	0.000	0.000	0.000	0.000	0.000
118	B	140	HIS	0	-0.053	-0.027	38.054	0.001	0.001	0.000	0.000	0.000	0.000
119	B	141	VAL	0	0.007	0.002	35.995	0.001	0.001	0.000	0.000	0.000	0.000
120	B	142	THR	0	-0.045	-0.031	38.408	0.005	0.005	0.000	0.000	0.000	0.000
121	B	143	GLU	-1	-0.821	-0.878	41.241	0.014	0.014	0.000	0.000	0.000	0.000
122	B	144	GLU	-1	-0.837	-0.915	42.368	0.015	0.015	0.000	0.000	0.000	0.000
123	B	145	LYS	1	0.872	0.931	44.406	-0.023	-0.023	0.000	0.000	0.000	0.000
124	B	146	GLY	0	0.052	0.020	45.425	0.002	0.002	0.000	0.000	0.000	0.000
125	B	147	ASN	0	-0.040	-0.040	47.339	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	148	PRO	0	0.042	0.001	46.458	0.001	0.001	0.000	0.000	0.000	0.000
127	B	149	GLU	-1	-0.919	-0.938	47.375	0.007	0.007	0.000	0.000	0.000	0.000
128	B	150	ILE	0	-0.041	-0.016	46.184	0.000	0.000	0.000	0.000	0.000	0.000
129	B	151	ASP	-1	-0.898	-0.960	42.183	0.018	0.018	0.000	0.000	0.000	0.000
130	B	152	ASN	0	-0.098	-0.054	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	153	LYN	0	-0.044	0.007	41.871	0.001	0.001	0.000	0.000	0.000	0.000
132	B	154	LYS	1	0.812	0.922	40.440	-0.010	-0.010	0.000	0.000	0.000	0.000
133	B	155	TYR	0	0.003	-0.013	40.764	0.004	0.004	0.000	0.000	0.000	0.000
134	B	156	TYR	0	-0.005	-0.046	38.517	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	157	LYS	1	0.796	0.902	41.523	-0.042	-0.042	0.000	0.000	0.000	0.000
136	B	158	TYR	0	0.052	0.023	38.511	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	159	SER	0	-0.014	-0.018	41.017	0.000	0.000	0.000	0.000	0.000	0.000
138	B	160	LYS	1	0.897	0.938	42.097	-0.042	-0.042	0.000	0.000	0.000	0.000
139	B	161	GLU	-1	-0.785	-0.884	43.314	0.012	0.012	0.000	0.000	0.000	0.000
140	B	162	LYS	1	0.835	0.911	42.748	-0.016	-0.016	0.000	0.000	0.000	0.000
141	B	163	THR	0	0.017	-0.006	37.953	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	164	LEU	0	-0.014	0.006	39.863	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	165	LYS	1	0.858	0.914	42.054	-0.013	-0.013	0.000	0.000	0.000	0.000
144	B	166	TRP	0	-0.052	-0.026	32.493	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	167	LEU	0	0.027	-0.003	35.483	-0.004	-0.004	0.000	0.000	0.000	0.000
146	B	168	GLU	-1	-0.871	-0.928	38.535	0.001	0.001	0.000	0.000	0.000	0.000
147	B	169	LYS	1	0.857	0.944	39.026	0.002	0.002	0.000	0.000	0.000	0.000
148	B	170	LYS	1	0.837	0.931	32.271	0.013	0.013	0.000	0.000	0.000	0.000
149	B	171	VAL	0	0.057	0.045	36.070	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	172	ASN	0	-0.017	-0.017	38.299	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	173	GLN	0	-0.017	-0.012	34.293	0.000	0.000	0.000	0.000	0.000	0.000
152	B	174	THR	0	-0.008	-0.026	32.524	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	175	VAL	0	0.034	0.018	35.151	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	176	ALA	0	-0.012	-0.003	37.972	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	177	ALA	0	0.004	0.013	32.810	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	178	LEU	0	0.021	0.007	32.963	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	179	LYS	1	0.840	0.900	35.256	0.023	0.023	0.000	0.000	0.000	0.000
158	B	180	THR	0	-0.067	-0.041	35.299	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	181	ASN	0	-0.093	-0.052	31.162	-0.013	-0.013	0.000	0.000	0.000	0.000
160	B	182	ASN	0	-0.073	-0.033	33.788	-0.005	-0.005	0.000	0.000	0.000	0.000
161	B	183	VAL	0	0.020	0.021	32.303	0.001	0.001	0.000	0.000	0.000	0.000
162	B	184	ASN	0	-0.063	-0.032	34.631	0.006	0.006	0.000	0.000	0.000	0.000
163	B	205	GLU	-1	-0.832	-0.904	44.150	-0.018	-0.018	0.000	0.000	0.000	0.000
164	B	206	GLU	-1	-0.818	-0.904	43.826	0.008	0.008	0.000	0.000	0.000	0.000
165	B	207	ASP	-1	-0.816	-0.898	41.831	-0.013	-0.013	0.000	0.000	0.000	0.000
166	B	208	TYR	0	0.022	0.007	37.267	0.000	0.000	0.000	0.000	0.000	0.000
167	B	209	ILE	0	0.004	0.007	39.020	0.001	0.001	0.000	0.000	0.000	0.000
168	B	210	ARG	1	0.826	0.894	39.902	-0.010	-0.010	0.000	0.000	0.000	0.000
169	B	211	TYR	0	0.007	0.010	31.455	0.005	0.005	0.000	0.000	0.000	0.000
170	B	212	ALA	0	-0.014	-0.010	35.391	0.002	0.002	0.000	0.000	0.000	0.000
171	B	213	HIS	0	-0.066	-0.038	35.431	0.001	0.001	0.000	0.000	0.000	0.000
172	B	214	GLY	0	0.045	0.027	35.059	0.005	0.005	0.000	0.000	0.000	0.000
173	B	215	LEU	0	0.004	0.014	29.169	0.005	0.005	0.000	0.000	0.000	0.000
174	B	216	ILE	0	-0.020	-0.023	30.729	0.001	0.001	0.000	0.000	0.000	0.000
175	B	217	SER	0	-0.077	-0.054	32.155	0.008	0.008	0.000	0.000	0.000	0.000
176	B	218	ASP	-1	-0.862	-0.921	27.528	0.055	0.055	0.000	0.000	0.000	0.000
177	B	219	TYR	0	-0.120	-0.070	24.523	0.006	0.006	0.000	0.000	0.000	0.000
178	B	220	ILE	0	-0.056	-0.036	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	221	PRO	0	0.028	0.030	32.328	0.003	0.003	0.000	0.000	0.000	0.000
180	B	222	LYS	1	0.892	0.925	33.671	-0.069	-0.069	0.000	0.000	0.000	0.000
181	B	223	GLU	-1	-0.861	-0.949	36.114	0.073	0.073	0.000	0.000	0.000	0.000
182	B	224	LEU	0	-0.029	-0.021	36.029	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	225	SER	0	0.032	0.020	35.843	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	226	ASP	-1	-0.798	-0.873	37.908	0.049	0.049	0.000	0.000	0.000	0.000
185	B	227	ASP	-1	-0.820	-0.885	41.260	0.037	0.037	0.000	0.000	0.000	0.000
186	B	228	LEU	0	-0.027	-0.009	37.611	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	229	SER	0	-0.077	-0.043	41.545	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	230	LYS	1	0.843	0.908	43.004	-0.043	-0.043	0.000	0.000	0.000	0.000
189	B	231	TYR	0	-0.014	0.007	44.319	-0.001	-0.001	0.000	0.000	0.000	0.000

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