FMO DATABASE

FMODB ID: JLR39

Calculation Name: 4KC0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KC0

Chain ID: A

ChEMBL ID:

UniProt ID: Q3TBT3

Base Structure: X-ray

Registration Date: 2023-06-26

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	OptH
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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2040904.96004
FMO2-HF: Nuclear repulsion	1966067.582016
FMO2-HF: Total energy	-74837.378023
FMO2-MP2: Total energy	-75053.827864

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:152:LEU)

Summations of interaction energy for fragment #1(A:152:LEU)

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.
-9.031	-5.861	14.051	-5.756	-11.465	-0.027

Interaction energy analysis for fragmet #1(A:152:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	A	154	VAL	0	0.016	-0.005	3.800	-2.329	0.480	-0.034	-1.364	-1.411	0.001
4	A	155	ALA	0	0.031	0.037	3.926	-0.060	0.161	-0.001	-0.031	-0.190	0.000
5	A	156	HIS	0	0.062	0.036	5.410	0.220	0.220	0.000	0.000	0.000	0.000
6	A	157	GLY	0	0.007	-0.001	7.310	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	158	LEU	0	-0.030	-0.019	7.780	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	159	ALA	0	0.043	0.013	9.606	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	160	TRP	0	0.041	0.020	10.864	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	161	SER	0	-0.069	-0.029	13.423	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	162	TYR	0	0.073	0.035	14.451	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	163	TYR	0	0.087	0.032	15.614	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	164	ILE	0	-0.024	-0.012	17.332	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	165	GLY	0	-0.008	-0.013	18.841	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	166	TYR	0	-0.104	-0.107	19.771	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	167	LEU	0	0.049	0.033	17.851	0.001	0.001	0.000	0.000	0.000	0.000
17	A	168	ARG	1	0.871	0.933	21.084	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	169	LEU	0	-0.116	-0.055	22.824	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	170	ILE	0	-0.032	-0.001	23.907	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	171	LEU	0	-0.039	-0.026	22.101	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	172	PRO	0	0.007	0.021	26.111	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	173	GLY	0	-0.016	0.001	29.165	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	174	LEU	0	-0.018	-0.004	27.604	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	175	GLN	0	0.020	-0.019	30.783	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	176	ALA	0	-0.017	0.001	33.646	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	177	ARG	1	0.868	0.901	29.576	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	178	ILE	0	0.037	0.037	31.495	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	179	ARG	1	0.935	0.975	35.614	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	180	MET	0	-0.077	-0.042	38.418	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	181	PHE	0	0.043	0.012	37.029	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	182	ASN	0	0.031	0.006	38.088	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	183	GLN	0	-0.067	-0.029	40.981	0.001	0.001	0.000	0.000	0.000	0.000
33	A	184	LEU	0	-0.034	-0.005	41.236	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	185	HIS	1	0.888	0.956	40.421	0.005	0.005	0.000	0.000	0.000	0.000
35	A	186	ASN	0	0.015	0.002	43.298	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	187	ASN	0	-0.028	-0.028	41.860	0.000	0.000	0.000	0.000	0.000	0.000
37	A	188	MET	0	0.023	0.051	37.252	0.000	0.000	0.000	0.000	0.000	0.000
38	A	189	LEU	0	0.004	0.019	33.980	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	190	SER	0	-0.027	-0.027	37.497	0.005	0.005	0.000	0.000	0.000	0.000
40	A	191	GLY	0	0.048	0.032	37.485	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	192	ALA	0	0.043	0.047	33.305	0.001	0.001	0.000	0.000	0.000	0.000
42	A	193	GLY	0	0.106	0.038	30.314	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	194	SER	0	-0.079	-0.061	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	195	ARG	1	0.826	0.883	32.197	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	196	ARG	1	0.887	0.940	26.817	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	197	LEU	0	-0.019	-0.004	23.398	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	198	TYR	0	-0.048	-0.042	23.827	0.007	0.007	0.000	0.000	0.000	0.000
48	A	199	ILE	0	-0.004	-0.004	18.150	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	200	LEU	0	-0.013	-0.003	19.747	0.000	0.000	0.000	0.000	0.000	0.000
50	A	201	PHE	0	-0.008	-0.029	11.397	0.002	0.002	0.000	0.000	0.000	0.000
51	A	202	PRO	0	0.053	0.041	15.754	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	203	LEU	0	0.031	-0.005	11.184	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	204	ASP	-1	-0.837	-0.913	11.192	-0.322	-0.322	0.000	0.000	0.000	0.000
54	A	205	CYS	0	-0.157	-0.095	10.661	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	206	GLY	0	0.048	0.034	13.447	0.015	0.015	0.000	0.000	0.000	0.000
56	A	207	VAL	0	-0.088	-0.034	16.196	0.024	0.024	0.000	0.000	0.000	0.000
57	A	208	PRO	0	0.012	0.009	18.727	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	209	ASP	-1	-0.860	-0.926	21.722	-0.121	-0.121	0.000	0.000	0.000	0.000
59	A	210	ASN	0	-0.071	-0.051	23.035	0.002	0.002	0.000	0.000	0.000	0.000
60	A	211	LEU	0	-0.050	-0.023	21.341	0.011	0.011	0.000	0.000	0.000	0.000
61	A	212	SER	0	-0.047	-0.018	23.954	0.007	0.007	0.000	0.000	0.000	0.000
62	A	213	VAL	0	0.005	-0.006	25.161	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	214	VAL	0	-0.039	-0.015	26.367	0.006	0.006	0.000	0.000	0.000	0.000
64	A	215	ASP	-1	-0.802	-0.918	27.655	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	216	PRO	0	-0.020	-0.004	29.753	0.006	0.006	0.000	0.000	0.000	0.000
66	A	217	ASN	0	-0.059	-0.025	31.953	0.008	0.008	0.000	0.000	0.000	0.000
67	A	218	ILE	0	0.011	0.003	27.793	0.005	0.005	0.000	0.000	0.000	0.000
68	A	219	ARG	1	0.960	0.999	31.737	0.028	0.028	0.000	0.000	0.000	0.000
69	A	220	PHE	0	0.030	0.017	32.499	0.003	0.003	0.000	0.000	0.000	0.000
70	A	221	ARG	1	0.802	0.894	34.290	0.019	0.019	0.000	0.000	0.000	0.000
71	A	222	ASP	-1	-0.838	-0.923	35.598	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	223	MET	0	-0.032	-0.011	32.353	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	224	LEU	0	-0.030	-0.009	30.870	0.003	0.003	0.000	0.000	0.000	0.000
74	A	225	PRO	0	-0.002	0.022	34.433	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	226	GLN	0	0.025	0.002	32.626	0.005	0.005	0.000	0.000	0.000	0.000
76	A	227	GLN	0	0.058	0.011	35.029	0.001	0.001	0.000	0.000	0.000	0.000
77	A	228	ASN	0	-0.013	-0.003	35.660	0.001	0.001	0.000	0.000	0.000	0.000
78	A	229	ILE	0	-0.006	0.007	36.745	0.001	0.001	0.000	0.000	0.000	0.000
79	A	230	ASP	-1	-0.794	-0.886	33.359	0.041	0.041	0.000	0.000	0.000	0.000
80	A	231	ARG	1	0.956	0.954	33.550	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	232	ALA	0	-0.041	-0.021	35.794	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	233	GLY	0	0.004	0.011	37.523	0.000	0.000	0.000	0.000	0.000	0.000
83	A	234	ILE	0	-0.028	-0.012	33.256	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	235	LYS	1	0.924	0.977	33.258	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	236	ASN	0	0.009	-0.004	32.073	0.006	0.006	0.000	0.000	0.000	0.000
86	A	237	ARG	1	0.881	0.940	27.094	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	238	VAL	0	0.025	0.007	31.411	0.001	0.001	0.000	0.000	0.000	0.000
88	A	239	TYR	0	-0.002	-0.011	26.070	0.000	0.000	0.000	0.000	0.000	0.000
89	A	240	SER	0	0.024	0.027	28.062	0.000	0.000	0.000	0.000	0.000	0.000
90	A	241	ASN	0	0.072	0.024	26.457	0.003	0.003	0.000	0.000	0.000	0.000
91	A	242	SER	0	0.027	0.026	28.976	0.001	0.001	0.000	0.000	0.000	0.000
92	A	243	VAL	0	-0.009	-0.010	30.164	0.001	0.001	0.000	0.000	0.000	0.000
93	A	244	TYR	0	0.034	0.002	28.411	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	245	GLU	-1	-0.884	-0.951	33.186	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	246	ILE	0	-0.008	0.001	30.649	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	247	LEU	0	-0.042	-0.020	33.889	0.004	0.004	0.000	0.000	0.000	0.000
97	A	248	GLU	-1	-0.773	-0.883	34.763	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	249	ASN	0	-0.030	-0.024	36.976	0.000	0.000	0.000	0.000	0.000	0.000
99	A	250	GLY	0	0.001	0.005	38.896	0.002	0.002	0.000	0.000	0.000	0.000
100	A	251	GLN	0	-0.024	-0.011	40.161	0.003	0.003	0.000	0.000	0.000	0.000
101	A	252	PRO	0	-0.007	0.002	38.524	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	253	ALA	0	0.008	0.009	36.117	0.002	0.002	0.000	0.000	0.000	0.000
103	A	254	GLY	0	0.011	0.001	34.907	0.003	0.003	0.000	0.000	0.000	0.000
104	A	255	VAL	0	-0.064	-0.015	34.801	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	256	CYS	0	-0.003	-0.001	28.972	0.002	0.002	0.000	0.000	0.000	0.000
106	A	257	ILE	0	-0.014	0.005	28.064	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	258	LEU	0	0.022	0.007	25.451	0.003	0.003	0.000	0.000	0.000	0.000
108	A	259	GLU	-1	-0.780	-0.844	22.267	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	260	TYR	0	0.072	0.038	19.022	0.004	0.004	0.000	0.000	0.000	0.000
110	A	261	ALA	0	0.003	0.015	15.424	0.014	0.014	0.000	0.000	0.000	0.000
111	A	262	THR	0	0.028	-0.011	16.212	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	263	PRO	0	-0.001	0.003	12.888	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	264	LEU	0	0.012	0.013	11.113	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	265	GLN	0	0.070	0.038	12.445	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	266	THR	0	-0.019	-0.005	10.826	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	267	LEU	0	0.008	0.000	6.729	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	268	PHE	0	-0.001	-0.002	9.722	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	269	ALA	0	0.017	0.003	12.310	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	270	MET	0	-0.025	-0.010	6.068	0.007	0.007	0.000	0.000	0.000	0.000
120	A	271	SER	0	-0.070	-0.025	9.242	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	272	GLN	0	-0.070	-0.037	10.374	0.045	0.045	0.000	0.000	0.000	0.000
122	A	273	ASP	-1	-0.798	-0.895	12.348	-0.198	-0.198	0.000	0.000	0.000	0.000
123	A	274	ALA	0	-0.018	-0.005	13.176	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	275	LYS	1	0.802	0.893	13.046	0.212	0.212	0.000	0.000	0.000	0.000
125	A	276	ALA	0	-0.037	0.000	10.706	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	277	GLY	0	0.025	-0.008	7.031	0.052	0.052	0.000	0.000	0.000	0.000
127	A	278	PHE	0	-0.025	-0.001	2.782	-1.721	-0.643	1.901	-0.652	-2.326	-0.012
128	A	279	SER	0	0.051	0.027	6.649	0.228	0.228	0.000	0.000	0.000	0.000
129	A	280	ARG	1	0.995	0.970	7.745	0.362	0.362	0.000	0.000	0.000	0.000
130	A	281	GLU	-1	-0.876	-0.939	8.022	-0.677	-0.677	0.000	0.000	0.000	0.000
131	A	282	ASP	-1	-0.858	-0.914	3.330	-3.095	-2.501	0.025	-0.198	-0.421	-0.001
132	A	283	ARG	1	0.899	0.944	3.693	-0.066	0.326	0.011	-0.158	-0.244	-0.001
133	A	284	LEU	0	-0.004	0.004	6.272	0.056	0.056	0.000	0.000	0.000	0.000
134	A	285	GLU	-1	-0.896	-0.951	3.426	-1.275	-0.962	0.010	-0.055	-0.269	0.000
135	A	286	GLN	0	-0.021	-0.028	2.035	-0.951	-2.531	8.561	-2.168	-4.813	-0.013
136	A	287	ALA	0	0.014	0.007	4.255	0.348	0.435	0.000	-0.042	-0.045	0.000
137	A	288	LYS	1	0.941	0.976	7.614	0.573	0.573	0.000	0.000	0.000	0.000
138	A	289	LEU	0	-0.018	-0.001	2.118	0.186	-0.558	3.578	-1.088	-1.746	-0.001
139	A	290	PHE	0	-0.012	-0.005	5.802	0.319	0.319	0.000	0.000	0.000	0.000
140	A	291	CYS	0	-0.012	-0.003	7.790	0.128	0.128	0.000	0.000	0.000	0.000
141	A	292	ARG	1	1.004	1.003	6.198	-0.949	-0.949	0.000	0.000	0.000	0.000
142	A	293	THR	0	-0.014	0.000	7.169	0.146	0.146	0.000	0.000	0.000	0.000
143	A	294	LEU	0	-0.058	-0.035	9.859	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	295	GLU	-1	-0.929	-0.988	12.793	0.115	0.115	0.000	0.000	0.000	0.000
145	A	296	GLU	-1	-0.910	-0.956	11.234	0.737	0.737	0.000	0.000	0.000	0.000
146	A	297	ILE	0	-0.004	0.010	12.734	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	298	LEU	0	-0.070	-0.054	15.934	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	299	GLU	-1	-1.006	-0.996	17.851	0.191	0.191	0.000	0.000	0.000	0.000
149	A	300	ASP	-1	-0.920	-0.939	18.095	0.259	0.259	0.000	0.000	0.000	0.000
150	A	301	VAL	0	-0.104	-0.047	20.676	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	302	PRO	0	0.024	0.006	23.114	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	303	GLU	-1	-0.922	-0.975	25.669	0.057	0.057	0.000	0.000	0.000	0.000
153	A	304	SER	0	-0.015	-0.023	22.268	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	305	ARG	1	1.037	1.029	21.705	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	306	ASN	0	0.000	0.001	23.514	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	307	ASN	0	0.011	0.018	26.290	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	308	CYS	0	-0.032	-0.001	21.644	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	309	ARG	1	0.894	0.955	22.035	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	310	LEU	0	0.030	0.023	15.411	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	311	ILE	0	0.018	0.016	19.287	0.004	0.004	0.000	0.000	0.000	0.000
161	A	312	VAL	0	0.018	0.009	14.551	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	313	TYR	0	0.034	0.016	17.006	0.004	0.004	0.000	0.000	0.000	0.000
163	A	314	GLN	0	-0.067	-0.048	13.782	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	315	GLU	-1	-0.884	-0.935	16.881	-0.115	-0.115	0.000	0.000	0.000	0.000
165	A	316	PRO	0	-0.065	-0.024	17.974	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	317	THR	0	-0.018	-0.021	17.494	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	318	ASP	-1	-0.934	-0.958	20.205	-0.162	-0.162	0.000	0.000	0.000	0.000
168	A	319	GLY	0	0.017	0.011	23.806	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	320	ASN	0	-0.030	-0.029	26.344	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	321	SER	0	-0.043	-0.022	25.039	0.006	0.006	0.000	0.000	0.000	0.000
171	A	322	PHE	0	0.021	0.019	22.354	0.007	0.007	0.000	0.000	0.000	0.000
172	A	323	SER	0	0.027	0.018	25.398	0.002	0.002	0.000	0.000	0.000	0.000
173	A	324	LEU	0	0.115	0.058	22.786	0.006	0.006	0.000	0.000	0.000	0.000
174	A	325	SER	0	0.028	0.011	25.717	0.005	0.005	0.000	0.000	0.000	0.000
175	A	326	GLN	0	0.018	-0.003	29.120	0.009	0.009	0.000	0.000	0.000	0.000
176	A	327	GLU	-1	-0.889	-0.940	22.930	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	328	VAL	0	-0.014	-0.017	25.483	0.008	0.008	0.000	0.000	0.000	0.000
178	A	329	LEU	0	-0.026	-0.015	27.163	0.009	0.009	0.000	0.000	0.000	0.000
179	A	330	ARG	1	0.907	0.960	25.434	0.043	0.043	0.000	0.000	0.000	0.000
180	A	331	HIS	0	-0.026	-0.021	22.099	0.013	0.013	0.000	0.000	0.000	0.000
181	A	332	ILE	0	-0.003	0.004	26.763	0.007	0.007	0.000	0.000	0.000	0.000
182	A	333	ARG	1	0.768	0.852	29.676	0.024	0.024	0.000	0.000	0.000	0.000
183	A	334	GLN	0	-0.027	0.001	28.367	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	335	GLU	-1	-0.914	-0.930	27.382	0.022	0.022	0.000	0.000	0.000	0.000
185	A	336	GLU	-1	-1.019	-1.000	29.333	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:152:LEU)