FMO DATABASE

FMODB ID: M365Z

Calculation Name: 3KBG-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KBG

Chain ID: A

ChEMBL ID:

UniProt ID: Q56230

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	196
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2072553.260749
FMO2-HF: Nuclear repulsion	1997452.291543
FMO2-HF: Total energy	-75100.969206
FMO2-MP2: Total energy	-75320.636891

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:33:ACE )

Summations of interaction energy for fragment #1(A:33: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.
-1.024	-0.222	-0.005	-0.337	-0.46	0

Interaction energy analysis for fragmet #1(A:33:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / 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].
3	A	35	ASP	-1	-0.864	-0.914	3.840	-0.004	0.773	-0.005	-0.324	-0.448
4	A	36	GLN	0	-0.031	0.004	5.155	0.330	0.330	0.000	0.000	0.000
5	A	37	SER	0	-0.037	-0.010	8.694	0.138	0.138	0.000	0.000	0.000
6	A	38	VAL	0	0.046	0.031	11.260	-0.078	-0.078	0.000	0.000	0.000
7	A	39	THR	0	-0.019	-0.007	13.656	0.074	0.074	0.000	0.000	0.000
8	A	40	LEU	0	0.084	0.043	17.289	-0.018	-0.018	0.000	0.000	0.000
9	A	41	LEU	0	-0.009	-0.012	19.774	0.001	0.001	0.000	0.000	0.000
10	A	42	SER	0	-0.081	-0.047	15.820	-0.014	-0.014	0.000	0.000	0.000
11	A	43	ILE	0	0.111	0.066	14.535	-0.003	-0.003	0.000	0.000	0.000
12	A	44	ILE	0	0.009	0.003	17.369	0.017	0.017	0.000	0.000	0.000
13	A	45	ARG	1	0.935	0.968	20.183	0.221	0.221	0.000	0.000	0.000
14	A	46	ASP	-1	-0.914	-0.955	15.100	-0.398	-0.398	0.000	0.000	0.000
15	A	47	TYR	0	0.004	-0.001	18.579	0.018	0.018	0.000	0.000	0.000
16	A	48	LEU	0	0.017	0.000	20.531	0.015	0.015	0.000	0.000	0.000
17	A	49	LYS	1	0.912	0.946	19.524	0.253	0.253	0.000	0.000	0.000
18	A	50	LEU	0	-0.038	0.005	19.506	0.010	0.010	0.000	0.000	0.000
19	A	51	SER	0	-0.058	-0.019	23.383	0.016	0.016	0.000	0.000	0.000
20	A	52	ASP	-1	-0.801	-0.892	26.007	-0.112	-0.112	0.000	0.000	0.000
21	A	53	LYS	1	0.947	0.973	26.807	0.102	0.102	0.000	0.000	0.000
22	A	54	GLU	-1	-0.833	-0.917	23.653	-0.160	-0.160	0.000	0.000	0.000
23	A	55	ARG	1	0.716	0.836	25.469	0.128	0.128	0.000	0.000	0.000
24	A	56	GLU	-1	-0.846	-0.908	28.426	-0.089	-0.089	0.000	0.000	0.000
25	A	57	ALA	0	0.014	0.016	24.208	0.004	0.004	0.000	0.000	0.000
26	A	58	ALA	0	-0.007	-0.012	26.331	0.003	0.003	0.000	0.000	0.000
27	A	59	ARG	1	0.918	0.941	27.686	0.092	0.092	0.000	0.000	0.000
28	A	60	ILE	0	0.024	0.002	28.231	0.007	0.007	0.000	0.000	0.000
29	A	61	LEU	0	0.011	0.004	24.636	0.005	0.005	0.000	0.000	0.000
30	A	62	ALA	0	-0.023	-0.010	28.230	0.008	0.008	0.000	0.000	0.000
31	A	63	ASN	0	-0.002	0.011	31.295	0.009	0.009	0.000	0.000	0.000
32	A	64	GLY	0	-0.005	0.006	31.694	0.004	0.004	0.000	0.000	0.000
33	A	65	LEU	0	-0.050	-0.016	30.973	0.004	0.004	0.000	0.000	0.000
34	A	66	VAL	0	0.010	0.012	24.611	-0.003	-0.003	0.000	0.000	0.000
35	A	67	LYS	1	0.880	0.955	26.881	0.067	0.067	0.000	0.000	0.000
36	A	68	VAL	0	0.040	0.016	21.513	-0.010	-0.010	0.000	0.000	0.000
37	A	69	ASP	-1	-0.779	-0.869	22.606	-0.059	-0.059	0.000	0.000	0.000
38	A	70	GLY	0	0.029	0.016	25.170	0.007	0.007	0.000	0.000	0.000
39	A	71	LYS	1	0.950	0.986	27.623	0.067	0.067	0.000	0.000	0.000
40	A	72	THR	0	0.007	-0.004	27.841	-0.007	-0.007	0.000	0.000	0.000
41	A	73	VAL	0	-0.040	-0.021	24.429	0.004	0.004	0.000	0.000	0.000
42	A	74	ARG	1	0.908	0.931	27.439	0.072	0.072	0.000	0.000	0.000
43	A	75	GLU	-1	-0.877	-0.924	24.105	-0.117	-0.117	0.000	0.000	0.000
44	A	76	LYS	1	0.991	0.980	22.661	0.152	0.152	0.000	0.000	0.000
45	A	77	LYS	1	0.892	0.921	20.536	0.112	0.112	0.000	0.000	0.000
46	A	78	PHE	0	0.012	0.023	19.894	-0.005	-0.005	0.000	0.000	0.000
47	A	79	ALA	0	0.014	0.013	15.785	-0.018	-0.018	0.000	0.000	0.000
48	A	80	VAL	0	-0.013	-0.003	15.951	0.029	0.029	0.000	0.000	0.000
49	A	81	GLY	0	0.064	0.005	13.404	-0.057	-0.057	0.000	0.000	0.000
50	A	82	PHE	0	0.030	0.018	11.976	0.019	0.019	0.000	0.000	0.000
51	A	83	MET	0	-0.039	-0.005	13.956	0.030	0.030	0.000	0.000	0.000
52	A	84	ASP	-1	-0.808	-0.884	17.271	-0.101	-0.101	0.000	0.000	0.000
53	A	85	VAL	0	-0.004	-0.007	19.325	-0.011	-0.011	0.000	0.000	0.000
54	A	86	ILE	0	0.006	0.001	19.116	-0.001	-0.001	0.000	0.000	0.000
55	A	87	GLU	-1	-0.921	-0.975	22.950	-0.061	-0.061	0.000	0.000	0.000
56	A	88	ILE	0	0.022	0.003	23.160	-0.005	-0.005	0.000	0.000	0.000
57	A	89	ASN	0	-0.026	-0.027	27.501	-0.001	-0.001	0.000	0.000	0.000
58	A	90	GLY	0	0.034	0.030	31.004	0.004	0.004	0.000	0.000	0.000
59	A	91	GLU	-1	-0.854	-0.923	28.379	-0.061	-0.061	0.000	0.000	0.000
60	A	92	SER	0	-0.007	-0.007	26.163	-0.003	-0.003	0.000	0.000	0.000
61	A	93	TYR	0	0.008	0.008	21.263	0.002	0.002	0.000	0.000	0.000
62	A	94	ARG	1	0.777	0.886	18.202	0.067	0.067	0.000	0.000	0.000
63	A	95	VAL	0	-0.016	0.005	13.934	-0.020	-0.020	0.000	0.000	0.000
64	A	96	VAL	0	0.006	-0.018	14.101	0.038	0.038	0.000	0.000	0.000
65	A	97	TYR	0	-0.034	-0.053	7.370	-0.006	-0.006	0.000	0.000	0.000
66	A	98	ASN	0	0.052	0.031	9.890	-0.006	-0.006	0.000	0.000	0.000
67	A	99	ASP	-1	-0.782	-0.904	9.768	-0.126	-0.126	0.000	0.000	0.000
68	A	100	GLN	0	-0.083	-0.037	8.281	0.017	0.017	0.000	0.000	0.000
69	A	101	GLY	0	0.031	0.012	5.273	-0.471	-0.471	0.000	0.000	0.000
70	A	102	ALA	0	-0.065	-0.037	6.073	-0.358	-0.358	0.000	0.000	0.000
71	A	103	LEU	0	-0.005	0.007	8.234	0.235	0.235	0.000	0.000	0.000
72	A	104	VAL	0	0.011	0.004	11.019	-0.014	-0.014	0.000	0.000	0.000
73	A	105	LEU	0	-0.020	-0.005	14.347	0.039	0.039	0.000	0.000	0.000
74	A	106	MET	0	-0.003	0.011	17.876	0.000	0.000	0.000	0.000	0.000
75	A	107	LYS	1	0.847	0.925	19.771	0.083	0.083	0.000	0.000	0.000
76	A	108	GLU	-1	-0.795	-0.900	23.066	-0.050	-0.050	0.000	0.000	0.000
77	A	109	THR	0	-0.024	-0.018	24.794	0.003	0.003	0.000	0.000	0.000
78	A	110	LYS	1	0.918	0.937	27.967	0.057	0.057	0.000	0.000	0.000
79	A	111	GLU	-1	-0.911	-0.940	30.421	-0.019	-0.019	0.000	0.000	0.000
80	A	112	ARG	1	0.994	0.986	25.371	0.029	0.029	0.000	0.000	0.000
81	A	113	ALA	0	-0.039	-0.016	25.727	0.000	0.000	0.000	0.000	0.000
82	A	114	SER	0	-0.032	0.002	26.814	-0.001	-0.001	0.000	0.000	0.000
83	A	115	MET	0	0.016	0.024	24.230	0.006	0.006	0.000	0.000	0.000
84	A	116	LYS	1	0.774	0.866	19.508	0.052	0.052	0.000	0.000	0.000
85	A	117	LEU	0	-0.038	0.010	19.801	0.009	0.009	0.000	0.000	0.000
86	A	118	LEU	0	0.000	-0.005	19.517	-0.007	-0.007	0.000	0.000	0.000
87	A	119	LYS	1	0.892	0.964	13.341	-0.209	-0.209	0.000	0.000	0.000
88	A	120	VAL	0	0.004	0.002	18.587	-0.006	-0.006	0.000	0.000	0.000
89	A	121	ARG	1	0.970	0.980	14.372	-0.020	-0.020	0.000	0.000	0.000
90	A	122	SER	0	-0.038	-0.014	17.797	0.013	0.013	0.000	0.000	0.000
91	A	123	LYS	1	0.900	0.924	20.594	-0.087	-0.087	0.000	0.000	0.000
92	A	124	VAL	0	0.029	0.033	24.288	0.006	0.006	0.000	0.000	0.000
93	A	125	ILE	0	-0.035	-0.022	27.088	-0.004	-0.004	0.000	0.000	0.000
94	A	126	ALA	0	0.028	0.024	30.147	0.001	0.001	0.000	0.000	0.000
95	A	127	PRO	0	0.025	-0.008	33.449	0.001	0.001	0.000	0.000	0.000
96	A	128	GLY	0	0.031	0.014	36.965	-0.002	-0.002	0.000	0.000	0.000
97	A	129	ASN	0	-0.038	-0.014	34.504	0.002	0.002	0.000	0.000	0.000
98	A	130	ARG	1	1.042	1.039	33.399	-0.022	-0.022	0.000	0.000	0.000
99	A	131	ILE	0	-0.023	-0.016	28.240	0.004	0.004	0.000	0.000	0.000
100	A	132	GLN	0	-0.014	0.002	27.358	-0.004	-0.004	0.000	0.000	0.000
101	A	133	LEU	0	-0.001	-0.010	24.557	0.009	0.009	0.000	0.000	0.000
102	A	134	GLY	0	0.051	0.026	21.840	-0.009	-0.009	0.000	0.000	0.000
103	A	135	THR	0	0.018	-0.023	19.941	0.016	0.016	0.000	0.000	0.000
104	A	136	HIS	0	-0.071	-0.048	14.466	0.019	0.019	0.000	0.000	0.000
105	A	137	ASP	-1	-0.744	-0.868	15.806	-0.037	-0.037	0.000	0.000	0.000
106	A	138	GLY	0	-0.053	-0.023	18.119	-0.012	-0.012	0.000	0.000	0.000
107	A	139	ARG	1	0.852	0.928	20.123	0.038	0.038	0.000	0.000	0.000
108	A	140	THR	0	-0.023	-0.017	22.914	0.012	0.012	0.000	0.000	0.000
109	A	141	PHE	0	0.005	0.009	24.610	-0.004	-0.004	0.000	0.000	0.000
110	A	142	ILE	0	-0.024	-0.015	28.191	0.005	0.005	0.000	0.000	0.000
111	A	143	THR	0	-0.004	0.007	29.413	-0.003	-0.003	0.000	0.000	0.000
112	A	144	ASP	-1	-0.840	-0.925	32.041	0.028	0.028	0.000	0.000	0.000
113	A	145	ASP	-1	-0.807	-0.880	31.514	0.046	0.046	0.000	0.000	0.000
114	A	146	LYS	1	0.934	0.957	30.839	-0.039	-0.039	0.000	0.000	0.000
115	A	147	SER	0	-0.121	-0.093	30.289	0.008	0.008	0.000	0.000	0.000
116	A	148	ILE	0	0.030	0.022	25.398	0.008	0.008	0.000	0.000	0.000
117	A	149	LYS	1	0.871	0.944	23.793	-0.076	-0.076	0.000	0.000	0.000
118	A	150	VAL	0	0.022	0.010	18.294	-0.005	-0.005	0.000	0.000	0.000
119	A	151	GLY	0	-0.030	-0.022	17.984	0.015	0.015	0.000	0.000	0.000
120	A	152	ASP	-1	-0.752	-0.845	19.005	0.081	0.081	0.000	0.000	0.000
121	A	153	VAL	0	-0.025	-0.017	19.108	0.002	0.002	0.000	0.000	0.000
122	A	154	LEU	0	-0.011	0.010	21.825	-0.002	-0.002	0.000	0.000	0.000
123	A	155	ALA	0	0.027	0.020	23.494	-0.005	-0.005	0.000	0.000	0.000
124	A	156	VAL	0	-0.001	-0.012	24.545	0.001	0.001	0.000	0.000	0.000
125	A	157	SER	0	0.019	0.019	26.901	-0.006	-0.006	0.000	0.000	0.000
126	A	158	VAL	0	-0.020	-0.027	25.561	-0.001	-0.001	0.000	0.000	0.000
127	A	159	PRO	0	-0.039	-0.028	28.311	-0.002	-0.002	0.000	0.000	0.000
128	A	160	ASP	-1	-0.845	-0.923	31.622	-0.013	-0.013	0.000	0.000	0.000
129	A	161	MET	0	-0.063	-0.025	26.655	0.003	0.003	0.000	0.000	0.000
130	A	162	LYS	1	0.941	0.990	29.768	0.005	0.005	0.000	0.000	0.000
131	A	163	ILE	0	-0.008	-0.016	27.888	-0.001	-0.001	0.000	0.000	0.000
132	A	164	SER	0	-0.061	-0.025	29.393	0.000	0.000	0.000	0.000	0.000
133	A	165	GLU	-1	-0.844	-0.928	28.162	0.024	0.024	0.000	0.000	0.000
134	A	166	ILE	0	0.016	0.005	25.896	0.001	0.001	0.000	0.000	0.000
135	A	167	ILE	0	-0.057	-0.034	22.716	0.001	0.001	0.000	0.000	0.000
136	A	168	LYS	1	0.850	0.917	23.404	-0.065	-0.065	0.000	0.000	0.000
137	A	169	MET	0	0.014	-0.009	16.660	0.005	0.005	0.000	0.000	0.000
138	A	170	GLN	0	-0.038	-0.016	22.169	0.007	0.007	0.000	0.000	0.000
139	A	171	PRO	0	0.016	-0.018	24.146	0.000	0.000	0.000	0.000	0.000
140	A	172	GLY	0	0.002	0.010	25.333	-0.007	-0.007	0.000	0.000	0.000
141	A	173	ASN	0	-0.052	-0.022	23.854	-0.013	-0.013	0.000	0.000	0.000
142	A	174	LYS	1	0.970	0.991	20.776	-0.030	-0.030	0.000	0.000	0.000
143	A	175	ALA	0	-0.022	-0.020	16.734	-0.003	-0.003	0.000	0.000	0.000
144	A	176	TYR	0	0.009	-0.016	11.996	-0.005	-0.005	0.000	0.000	0.000
145	A	177	ILE	0	-0.014	0.006	9.454	0.026	0.026	0.000	0.000	0.000
146	A	178	THR	0	0.017	-0.001	9.038	-0.039	-0.039	0.000	0.000	0.000
147	A	179	ALA	0	-0.011	-0.007	4.561	-0.057	-0.063	0.000	-0.006	0.012
148	A	180	GLY	0	0.009	0.004	4.151	-0.071	-0.040	0.000	-0.007	-0.024
149	A	181	SER	0	0.012	-0.011	5.732	-0.290	-0.290	0.000	0.000	0.000
150	A	182	HIS	1	0.875	0.928	8.374	-0.426	-0.426	0.000	0.000	0.000
151	A	183	VAL	0	-0.005	0.012	6.608	-0.052	-0.052	0.000	0.000	0.000
152	A	184	ASN	0	-0.007	0.001	9.001	-0.054	-0.054	0.000	0.000	0.000
153	A	185	GLN	0	0.069	0.078	12.119	0.004	0.004	0.000	0.000	0.000
154	A	186	THR	0	-0.039	-0.043	14.532	0.007	0.007	0.000	0.000	0.000
155	A	187	GLY	0	0.026	0.021	17.242	0.004	0.004	0.000	0.000	0.000
156	A	188	THR	0	-0.033	-0.018	19.520	-0.004	-0.004	0.000	0.000	0.000
157	A	189	ILE	0	-0.042	-0.002	19.607	0.009	0.009	0.000	0.000	0.000
158	A	190	SER	0	-0.001	-0.015	22.027	-0.010	-0.010	0.000	0.000	0.000
159	A	191	LYS	1	0.939	0.972	22.771	-0.145	-0.145	0.000	0.000	0.000
160	A	192	ILE	0	0.003	0.004	20.618	0.016	0.016	0.000	0.000	0.000
161	A	193	GLU	-1	-0.883	-0.935	21.175	0.165	0.165	0.000	0.000	0.000
162	A	194	ALA	0	-0.027	-0.024	20.945	0.020	0.020	0.000	0.000	0.000
163	A	195	LYS	1	0.924	0.969	22.168	-0.151	-0.151	0.000	0.000	0.000
164	A	196	GLU	-1	-0.916	-0.954	22.838	0.124	0.124	0.000	0.000	0.000
165	A	197	GLY	0	0.019	0.004	22.510	-0.002	-0.002	0.000	0.000	0.000
166	A	198	SER	0	0.011	0.003	18.477	0.010	0.010	0.000	0.000	0.000
167	A	199	SER	0	-0.023	-0.036	18.645	0.024	0.024	0.000	0.000	0.000
168	A	200	ALA	0	0.091	0.069	16.920	-0.023	-0.023	0.000	0.000	0.000
169	A	201	ASN	0	-0.086	-0.053	16.423	0.008	0.008	0.000	0.000	0.000
170	A	202	LEU	0	0.006	0.007	15.401	0.035	0.035	0.000	0.000	0.000
171	A	203	VAL	0	-0.018	-0.005	16.391	-0.038	-0.038	0.000	0.000	0.000
172	A	204	HIS	0	-0.026	-0.025	17.160	0.021	0.021	0.000	0.000	0.000
173	A	205	PHE	0	0.012	-0.002	15.590	-0.016	-0.016	0.000	0.000	0.000
174	A	206	GLN	0	0.015	-0.009	20.470	-0.003	-0.003	0.000	0.000	0.000
175	A	207	GLU	-1	-0.838	-0.917	19.968	0.088	0.088	0.000	0.000	0.000
176	A	208	GLY	0	-0.009	0.013	21.219	0.000	0.000	0.000	0.000	0.000
177	A	209	PHE	0	-0.034	-0.020	14.134	0.020	0.020	0.000	0.000	0.000
178	A	210	SER	0	0.012	0.001	16.187	-0.006	-0.006	0.000	0.000	0.000
179	A	211	THR	0	-0.001	-0.002	11.295	0.035	0.035	0.000	0.000	0.000
180	A	212	ILE	0	0.031	0.024	9.488	-0.054	-0.054	0.000	0.000	0.000
181	A	213	LYS	1	1.021	0.997	12.639	-0.186	-0.186	0.000	0.000	0.000
182	A	214	ASP	-1	-0.917	-0.951	10.350	0.421	0.421	0.000	0.000	0.000
183	A	215	HIS	0	-0.024	-0.015	6.917	-0.130	-0.130	0.000	0.000	0.000
184	A	216	VAL	0	-0.004	0.019	10.271	-0.068	-0.068	0.000	0.000	0.000
185	A	217	PHE	0	-0.020	-0.013	13.640	-0.016	-0.016	0.000	0.000	0.000
186	A	218	MET	0	-0.005	0.005	15.383	-0.006	-0.006	0.000	0.000	0.000
187	A	219	ILE	0	0.009	-0.012	18.041	-0.015	-0.015	0.000	0.000	0.000
188	A	220	GLY	0	-0.008	0.001	20.841	-0.012	-0.012	0.000	0.000	0.000
189	A	221	SER	0	-0.034	-0.017	24.244	0.010	0.010	0.000	0.000	0.000
190	A	222	SER	0	0.039	0.001	27.205	-0.003	-0.003	0.000	0.000	0.000
191	A	223	LYS	1	0.874	0.959	29.028	-0.040	-0.040	0.000	0.000	0.000
192	A	224	PHE	0	0.051	0.024	25.287	-0.003	-0.003	0.000	0.000	0.000
193	A	225	SER	0	-0.027	-0.020	25.678	0.009	0.009	0.000	0.000	0.000
194	A	226	PHE	0	0.008	0.004	20.581	-0.004	-0.004	0.000	0.000	0.000
195	A	227	VAL	0	-0.046	-0.016	22.245	-0.007	-0.007	0.000	0.000	0.000
196	A	228	NME	0	0.035	0.019	25.063	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ACE )