FMO DATABASE

FMODB ID: LZ6J9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2047477.719857
FMO2-HF: Nuclear repulsion	1972638.924082
FMO2-HF: Total energy	-74838.795775
FMO2-MP2: Total energy	-75055.183748

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.
-7.701	-2.455	6.891	-4.357	-7.781	-0.012

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 : 0.022 / q_NPA : 0.004

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	0.006	-0.006	3.876	-1.933	0.362	-0.024	-1.210	-1.061	0.000
4	A	155	ALA	0	0.035	0.028	4.375	-1.038	-0.848	0.000	-0.029	-0.160	0.000
5	A	156	HIS	0	0.065	0.038	5.969	-0.704	-0.704	0.000	0.000	0.000	0.000
6	A	157	GLY	0	0.016	0.005	7.683	-0.270	-0.270	0.000	0.000	0.000	0.000
7	A	158	LEU	0	-0.019	0.008	8.089	-0.196	-0.196	0.000	0.000	0.000	0.000
8	A	159	ALA	0	0.033	0.024	10.065	-0.169	-0.169	0.000	0.000	0.000	0.000
9	A	160	TRP	0	0.044	0.014	11.029	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	161	SER	0	-0.078	-0.057	13.647	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	162	TYR	0	0.047	0.021	14.910	-0.068	-0.068	0.000	0.000	0.000	0.000
12	A	163	TYR	0	0.089	0.034	16.011	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	164	ILE	0	-0.014	-0.010	17.672	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	165	GLY	0	0.007	-0.001	19.212	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	166	TYR	0	-0.105	-0.081	20.528	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	167	LEU	0	0.045	0.027	18.217	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	168	ARG	1	0.869	0.928	21.505	-0.189	-0.189	0.000	0.000	0.000	0.000
18	A	169	LEU	0	-0.075	-0.032	23.236	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	170	ILE	0	-0.025	0.020	24.615	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	171	LEU	0	0.017	0.008	22.644	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	172	PRO	0	0.013	0.014	26.334	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	173	GLY	0	-0.004	0.005	29.515	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	174	LEU	0	-0.024	0.000	27.843	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	175	GLN	0	0.031	-0.009	30.856	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	176	ALA	0	-0.023	0.007	33.742	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	177	ARG	1	0.841	0.901	30.284	-0.115	-0.115	0.000	0.000	0.000	0.000
27	A	178	ILE	0	0.061	0.039	31.478	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	179	ARG	1	0.890	0.943	35.829	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	180	MET	0	-0.061	-0.036	38.783	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	181	PHE	0	0.025	0.006	37.365	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	182	ASN	0	0.010	-0.007	37.845	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	183	GLN	0	-0.011	0.010	41.248	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	184	LEU	0	-0.012	-0.001	41.959	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	185	HIS	1	0.850	0.944	41.362	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	186	ASN	0	0.014	-0.001	43.465	0.001	0.001	0.000	0.000	0.000	0.000
36	A	187	ASN	0	-0.017	-0.017	42.223	0.001	0.001	0.000	0.000	0.000	0.000
37	A	188	MET	0	-0.003	0.045	38.186	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	189	LEU	0	-0.005	0.016	34.583	0.001	0.001	0.000	0.000	0.000	0.000
39	A	190	SER	0	-0.007	-0.025	37.910	0.000	0.000	0.000	0.000	0.000	0.000
40	A	191	GLY	0	0.035	0.026	37.783	0.000	0.000	0.000	0.000	0.000	0.000
41	A	192	ALA	0	0.026	0.021	33.263	0.004	0.004	0.000	0.000	0.000	0.000
42	A	193	GLY	0	0.085	0.036	30.563	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	194	SER	0	-0.035	-0.013	31.274	0.006	0.006	0.000	0.000	0.000	0.000
44	A	195	ARG	1	0.819	0.868	32.710	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	196	ARG	1	0.855	0.932	27.197	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	197	LEU	0	-0.036	-0.013	24.177	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	198	TYR	0	-0.048	-0.060	24.223	0.006	0.006	0.000	0.000	0.000	0.000
48	A	199	ILE	0	0.009	0.000	18.685	0.000	0.000	0.000	0.000	0.000	0.000
49	A	200	LEU	0	0.023	0.013	20.060	0.011	0.011	0.000	0.000	0.000	0.000
50	A	201	PHE	0	0.027	-0.011	11.892	0.017	0.017	0.000	0.000	0.000	0.000
51	A	202	PRO	0	0.042	0.039	16.234	0.001	0.001	0.000	0.000	0.000	0.000
52	A	203	LEU	0	0.023	-0.006	11.054	0.057	0.057	0.000	0.000	0.000	0.000
53	A	204	ASP	-1	-0.778	-0.886	11.535	0.280	0.280	0.000	0.000	0.000	0.000
54	A	205	CYS	0	-0.102	-0.053	11.166	0.056	0.056	0.000	0.000	0.000	0.000
55	A	206	GLY	0	0.028	0.036	13.863	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	207	VAL	0	-0.052	-0.033	16.805	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	208	PRO	0	0.032	0.017	19.098	0.000	0.000	0.000	0.000	0.000	0.000
58	A	209	ASP	-1	-0.869	-0.931	22.303	0.169	0.169	0.000	0.000	0.000	0.000
59	A	210	ASN	0	-0.072	-0.045	23.213	0.001	0.001	0.000	0.000	0.000	0.000
60	A	211	LEU	0	-0.038	-0.016	21.302	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	212	SER	0	-0.045	-0.020	24.264	0.003	0.003	0.000	0.000	0.000	0.000
62	A	213	VAL	0	-0.009	-0.009	25.849	0.005	0.005	0.000	0.000	0.000	0.000
63	A	214	VAL	0	-0.028	-0.018	26.930	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	215	ASP	-1	-0.721	-0.862	28.370	0.079	0.079	0.000	0.000	0.000	0.000
65	A	216	PRO	0	-0.045	-0.024	30.181	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	217	ASN	0	-0.075	-0.039	32.232	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	218	ILE	0	-0.007	-0.007	28.281	0.000	0.000	0.000	0.000	0.000	0.000
68	A	219	ARG	1	0.919	0.968	32.366	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	220	PHE	0	0.027	0.000	32.854	0.000	0.000	0.000	0.000	0.000	0.000
70	A	221	ARG	1	0.815	0.891	34.844	-0.066	-0.066	0.000	0.000	0.000	0.000
71	A	222	ASP	-1	-0.818	-0.926	36.141	0.064	0.064	0.000	0.000	0.000	0.000
72	A	223	MET	0	-0.016	-0.001	33.598	0.009	0.009	0.000	0.000	0.000	0.000
73	A	224	LEU	0	0.006	0.016	31.358	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	225	PRO	0	-0.015	0.010	35.023	0.001	0.001	0.000	0.000	0.000	0.000
75	A	226	GLN	0	0.019	0.002	33.236	0.009	0.009	0.000	0.000	0.000	0.000
76	A	227	GLN	0	0.025	-0.003	35.713	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	228	ASN	0	-0.003	0.003	36.321	0.006	0.006	0.000	0.000	0.000	0.000
78	A	229	ILE	0	0.000	0.012	37.557	0.002	0.002	0.000	0.000	0.000	0.000
79	A	230	ASP	-1	-0.783	-0.897	33.638	0.078	0.078	0.000	0.000	0.000	0.000
80	A	231	ARG	1	0.837	0.911	32.209	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	232	ALA	0	-0.009	-0.002	35.807	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	233	GLY	0	0.010	0.012	37.711	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	234	ILE	0	-0.028	-0.009	33.103	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	235	LYS	1	0.882	0.941	33.771	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	236	ASN	0	-0.003	-0.016	33.020	0.008	0.008	0.000	0.000	0.000	0.000
86	A	237	ARG	1	0.926	0.966	27.457	-0.147	-0.147	0.000	0.000	0.000	0.000
87	A	238	VAL	0	0.020	0.013	31.958	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	239	TYR	0	-0.064	-0.061	27.085	0.007	0.007	0.000	0.000	0.000	0.000
89	A	240	SER	0	0.031	0.025	28.597	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	241	ASN	0	0.028	-0.003	27.325	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	242	SER	0	0.034	0.019	29.655	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	243	VAL	0	-0.009	-0.006	30.754	0.005	0.005	0.000	0.000	0.000	0.000
93	A	244	TYR	0	-0.011	-0.004	28.306	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	245	GLU	-1	-0.827	-0.886	34.048	0.057	0.057	0.000	0.000	0.000	0.000
95	A	246	ILE	0	-0.012	-0.011	30.971	0.002	0.002	0.000	0.000	0.000	0.000
96	A	247	LEU	0	-0.058	-0.028	34.458	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	248	GLU	-1	-0.719	-0.828	35.380	0.050	0.050	0.000	0.000	0.000	0.000
98	A	249	ASN	0	-0.037	-0.028	37.353	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	250	GLY	0	0.019	0.017	39.532	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	251	GLN	0	-0.023	-0.005	40.991	0.000	0.000	0.000	0.000	0.000	0.000
101	A	252	PRO	0	-0.011	-0.016	39.092	0.002	0.002	0.000	0.000	0.000	0.000
102	A	253	ALA	0	-0.004	0.004	36.815	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	254	GLY	0	0.029	0.008	35.153	0.000	0.000	0.000	0.000	0.000	0.000
104	A	255	VAL	0	-0.061	-0.017	35.177	0.000	0.000	0.000	0.000	0.000	0.000
105	A	256	CYS	0	-0.060	-0.012	29.492	0.004	0.004	0.000	0.000	0.000	0.000
106	A	257	ILE	0	0.018	0.000	29.067	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	258	LEU	0	0.009	0.010	26.024	0.007	0.007	0.000	0.000	0.000	0.000
108	A	259	GLU	-1	-0.730	-0.839	23.350	0.176	0.176	0.000	0.000	0.000	0.000
109	A	260	TYR	0	0.072	0.032	19.570	0.003	0.003	0.000	0.000	0.000	0.000
110	A	261	ALA	0	0.009	0.019	15.594	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	262	THR	0	0.005	-0.013	16.010	0.051	0.051	0.000	0.000	0.000	0.000
112	A	263	PRO	0	-0.022	-0.013	13.319	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	264	LEU	0	0.016	0.017	11.830	0.111	0.111	0.000	0.000	0.000	0.000
114	A	265	GLN	0	0.019	0.006	12.593	0.017	0.017	0.000	0.000	0.000	0.000
115	A	266	THR	0	-0.023	-0.009	11.022	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	267	LEU	0	0.006	0.000	6.648	0.017	0.017	0.000	0.000	0.000	0.000
117	A	268	PHE	0	0.012	0.008	9.465	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	269	ALA	0	0.048	0.028	12.158	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	270	MET	0	-0.050	-0.027	7.697	0.032	0.032	0.000	0.000	0.000	0.000
120	A	271	SER	0	-0.017	0.007	8.724	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	272	GLN	0	-0.061	-0.035	10.355	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	273	ASP	-1	-0.764	-0.849	13.318	0.082	0.082	0.000	0.000	0.000	0.000
123	A	274	ALA	0	-0.035	-0.014	13.264	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	275	LYS	1	0.793	0.863	12.700	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	276	ALA	0	-0.042	-0.017	10.565	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	277	GLY	0	-0.001	-0.013	6.953	0.111	0.111	0.000	0.000	0.000	0.000
127	A	278	PHE	0	-0.057	-0.014	2.702	-0.803	0.118	0.364	-0.309	-0.976	-0.002
128	A	279	SER	0	0.024	-0.014	6.458	0.089	0.089	0.000	0.000	0.000	0.000
129	A	280	ARG	1	0.888	0.902	7.654	0.189	0.189	0.000	0.000	0.000	0.000
130	A	281	GLU	-1	-0.805	-0.885	8.055	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	282	ASP	-1	-0.812	-0.872	3.256	-3.098	-1.854	0.080	-0.579	-0.745	-0.004
132	A	283	ARG	1	0.806	0.890	4.233	0.109	0.260	-0.001	-0.029	-0.122	0.000
133	A	284	LEU	0	-0.005	0.008	6.524	0.315	0.315	0.000	0.000	0.000	0.000
134	A	285	GLU	-1	-0.893	-0.954	4.334	-0.347	-0.210	-0.001	-0.014	-0.122	0.000
135	A	286	GLN	0	-0.009	-0.018	2.557	1.734	2.891	2.929	-1.130	-2.957	-0.008
136	A	287	ALA	0	0.011	0.005	5.108	-0.019	-0.003	-0.001	-0.005	-0.010	0.000
137	A	288	LYS	1	0.899	0.950	7.486	-0.215	-0.215	0.000	0.000	0.000	0.000
138	A	289	LEU	0	-0.003	0.003	2.193	-0.398	-1.263	3.545	-1.052	-1.628	0.002
139	A	290	PHE	0	-0.023	-0.007	6.038	-0.340	-0.340	0.000	0.000	0.000	0.000
140	A	291	CYS	0	-0.069	-0.038	8.331	-0.260	-0.260	0.000	0.000	0.000	0.000
141	A	292	ARG	1	0.917	0.947	6.463	-0.143	-0.143	0.000	0.000	0.000	0.000
142	A	293	THR	0	-0.030	-0.028	7.403	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	294	LEU	0	-0.043	-0.025	10.025	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	295	GLU	-1	-0.878	-0.942	13.130	0.225	0.225	0.000	0.000	0.000	0.000
145	A	296	GLU	-1	-0.836	-0.907	10.813	0.188	0.188	0.000	0.000	0.000	0.000
146	A	297	ILE	0	-0.015	-0.004	12.509	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	298	LEU	0	-0.045	-0.041	15.746	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	299	GLU	-1	-0.884	-0.930	17.852	0.096	0.096	0.000	0.000	0.000	0.000
149	A	300	ASP	-1	-0.919	-0.933	17.883	0.100	0.100	0.000	0.000	0.000	0.000
150	A	301	VAL	0	-0.111	-0.047	20.424	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	302	PRO	0	0.059	0.012	23.015	0.007	0.007	0.000	0.000	0.000	0.000
152	A	303	GLU	-1	-0.881	-0.931	25.302	0.095	0.095	0.000	0.000	0.000	0.000
153	A	304	SER	0	0.007	-0.013	22.211	0.002	0.002	0.000	0.000	0.000	0.000
154	A	305	ARG	1	0.899	0.950	20.404	-0.109	-0.109	0.000	0.000	0.000	0.000
155	A	306	ASN	0	0.003	0.018	23.369	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	307	ASN	0	-0.002	-0.014	26.734	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	308	CYS	0	-0.073	-0.030	22.115	0.008	0.008	0.000	0.000	0.000	0.000
158	A	309	ARG	1	0.842	0.913	22.204	-0.115	-0.115	0.000	0.000	0.000	0.000
159	A	310	LEU	0	0.018	0.019	15.673	0.009	0.009	0.000	0.000	0.000	0.000
160	A	311	ILE	0	-0.012	-0.004	19.690	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	312	VAL	0	0.023	0.015	14.795	0.019	0.019	0.000	0.000	0.000	0.000
162	A	313	TYR	0	-0.062	-0.045	17.172	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	314	GLN	0	-0.014	-0.013	14.284	0.042	0.042	0.000	0.000	0.000	0.000
164	A	315	GLU	-1	-0.796	-0.894	17.530	0.098	0.098	0.000	0.000	0.000	0.000
165	A	316	PRO	0	-0.075	-0.021	18.365	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	317	THR	0	-0.033	-0.049	17.812	0.007	0.007	0.000	0.000	0.000	0.000
167	A	318	ASP	-1	-0.931	-0.938	20.497	0.016	0.016	0.000	0.000	0.000	0.000
168	A	319	GLY	0	0.010	0.007	24.186	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	320	ASN	0	-0.030	-0.032	27.161	0.009	0.009	0.000	0.000	0.000	0.000
170	A	321	SER	0	-0.019	-0.006	25.279	0.002	0.002	0.000	0.000	0.000	0.000
171	A	322	PHE	0	0.008	0.009	23.391	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	323	SER	0	0.027	0.007	26.537	0.001	0.001	0.000	0.000	0.000	0.000
173	A	324	LEU	0	0.067	0.047	23.660	0.000	0.000	0.000	0.000	0.000	0.000
174	A	325	SER	0	0.026	0.011	26.661	0.004	0.004	0.000	0.000	0.000	0.000
175	A	326	GLN	0	-0.025	-0.036	29.767	0.001	0.001	0.000	0.000	0.000	0.000
176	A	327	GLU	-1	-0.759	-0.838	23.138	0.083	0.083	0.000	0.000	0.000	0.000
177	A	328	VAL	0	0.002	-0.005	25.584	0.004	0.004	0.000	0.000	0.000	0.000
178	A	329	LEU	0	-0.020	-0.014	27.146	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	330	ARG	1	0.791	0.866	23.411	-0.072	-0.072	0.000	0.000	0.000	0.000
180	A	331	HIS	0	-0.019	-0.012	22.082	0.009	0.009	0.000	0.000	0.000	0.000
181	A	332	ILE	0	-0.012	-0.007	26.696	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	333	ARG	1	0.753	0.838	29.681	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	334	GLN	0	-0.002	0.017	28.479	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	335	GLU	-1	-0.796	-0.851	27.460	0.098	0.098	0.000	0.000	0.000	0.000
185	A	336	GLU	-1	-1.017	-0.999	29.614	0.040	0.040	0.000	0.000	0.000	0.000

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