FMO DATABASE

FMODB ID: 394QL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2041285.794944
FMO2-HF: Nuclear repulsion	1966447.422574
FMO2-HF: Total energy	-74838.37237
FMO2-MP2: Total energy	-75054.759037

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.
-6.843	-2.377	8.772	-4.42	-8.817	-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 : 0.014 / q_NPA : -0.006

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	0.021	-0.004	3.811	-2.513	0.267	-0.036	-1.419	-1.325	0.000
4	A	155	ALA	0	0.038	0.039	4.486	-0.856	-0.674	-0.001	-0.020	-0.161	0.000
5	A	156	HIS	0	0.056	0.032	5.988	-0.610	-0.610	0.000	0.000	0.000	0.000
6	A	157	GLY	0	0.017	0.004	7.664	-0.265	-0.265	0.000	0.000	0.000	0.000
7	A	158	LEU	0	-0.025	-0.005	7.912	-0.173	-0.173	0.000	0.000	0.000	0.000
8	A	159	ALA	0	0.038	0.019	10.332	-0.163	-0.163	0.000	0.000	0.000	0.000
9	A	160	TRP	0	0.047	0.018	10.989	-0.160	-0.160	0.000	0.000	0.000	0.000
10	A	161	SER	0	-0.068	-0.040	13.549	-0.083	-0.083	0.000	0.000	0.000	0.000
11	A	162	TYR	0	0.057	0.030	14.971	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	163	TYR	0	0.087	0.031	16.303	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	164	ILE	0	-0.020	-0.012	17.862	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	165	GLY	0	0.000	-0.008	19.406	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	166	TYR	0	-0.095	-0.080	20.338	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	167	LEU	0	0.054	0.033	18.461	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	168	ARG	1	0.868	0.933	21.707	-0.183	-0.183	0.000	0.000	0.000	0.000
18	A	169	LEU	0	-0.104	-0.052	23.358	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	170	ILE	0	-0.051	-0.006	24.791	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	171	LEU	0	-0.015	-0.012	22.777	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	172	PRO	0	0.004	0.010	26.626	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	173	GLY	0	0.015	0.015	29.710	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	174	LEU	0	-0.021	-0.004	28.374	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	175	GLN	0	0.033	-0.015	31.387	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	176	ALA	0	-0.021	0.000	34.369	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	177	ARG	1	0.844	0.897	30.301	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	178	ILE	0	0.043	0.039	32.283	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	179	ARG	1	0.886	0.940	36.516	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	180	MET	0	-0.062	-0.035	39.139	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	181	PHE	0	0.043	0.012	37.693	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	182	ASN	0	0.027	0.002	38.845	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	183	GLN	0	-0.023	0.001	41.820	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	184	LEU	0	-0.028	-0.003	41.933	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	185	HIS	1	0.869	0.948	41.136	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	186	ASN	0	0.002	-0.005	43.989	0.000	0.000	0.000	0.000	0.000	0.000
36	A	187	ASN	0	-0.019	-0.025	42.748	0.002	0.002	0.000	0.000	0.000	0.000
37	A	188	MET	0	0.030	0.061	38.001	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	189	LEU	0	-0.003	0.017	34.713	0.001	0.001	0.000	0.000	0.000	0.000
39	A	190	SER	0	-0.008	-0.025	38.361	0.000	0.000	0.000	0.000	0.000	0.000
40	A	191	GLY	0	0.032	0.026	38.361	0.001	0.001	0.000	0.000	0.000	0.000
41	A	192	ALA	0	0.038	0.026	34.124	0.004	0.004	0.000	0.000	0.000	0.000
42	A	193	GLY	0	0.094	0.039	31.108	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	194	SER	0	-0.049	-0.027	31.696	0.006	0.006	0.000	0.000	0.000	0.000
44	A	195	ARG	1	0.814	0.880	33.039	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	196	ARG	1	0.865	0.941	27.534	-0.107	-0.107	0.000	0.000	0.000	0.000
46	A	197	LEU	0	-0.028	-0.010	24.543	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	198	TYR	0	-0.039	-0.052	24.749	0.009	0.009	0.000	0.000	0.000	0.000
48	A	199	ILE	0	-0.002	-0.005	18.960	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	200	LEU	0	0.008	0.003	20.552	0.012	0.012	0.000	0.000	0.000	0.000
50	A	201	PHE	0	0.001	-0.028	12.046	0.015	0.015	0.000	0.000	0.000	0.000
51	A	202	PRO	0	0.045	0.038	16.214	0.016	0.016	0.000	0.000	0.000	0.000
52	A	203	LEU	0	0.041	0.000	11.439	0.048	0.048	0.000	0.000	0.000	0.000
53	A	204	ASP	-1	-0.811	-0.890	11.550	0.285	0.285	0.000	0.000	0.000	0.000
54	A	205	CYS	0	-0.126	-0.076	10.981	0.043	0.043	0.000	0.000	0.000	0.000
55	A	206	GLY	0	0.049	0.037	13.734	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	207	VAL	0	-0.081	-0.034	16.606	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	208	PRO	0	0.023	0.014	18.988	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	209	ASP	-1	-0.871	-0.933	22.138	0.161	0.161	0.000	0.000	0.000	0.000
59	A	210	ASN	0	-0.062	-0.046	23.189	0.003	0.003	0.000	0.000	0.000	0.000
60	A	211	LEU	0	-0.049	-0.023	21.213	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	212	SER	0	-0.042	-0.015	24.209	0.004	0.004	0.000	0.000	0.000	0.000
62	A	213	VAL	0	-0.005	-0.011	25.531	0.004	0.004	0.000	0.000	0.000	0.000
63	A	214	VAL	0	-0.029	-0.012	26.675	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	215	ASP	-1	-0.789	-0.909	27.951	0.095	0.095	0.000	0.000	0.000	0.000
65	A	216	PRO	0	-0.023	-0.008	30.076	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	217	ASN	0	-0.073	-0.034	32.249	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	218	ILE	0	0.013	0.004	28.073	0.001	0.001	0.000	0.000	0.000	0.000
68	A	219	ARG	1	0.913	0.962	32.096	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	220	PHE	0	0.018	0.013	32.777	0.001	0.001	0.000	0.000	0.000	0.000
70	A	221	ARG	1	0.809	0.892	34.642	-0.071	-0.071	0.000	0.000	0.000	0.000
71	A	222	ASP	-1	-0.833	-0.929	35.859	0.066	0.066	0.000	0.000	0.000	0.000
72	A	223	MET	0	-0.020	-0.002	32.838	0.008	0.008	0.000	0.000	0.000	0.000
73	A	224	LEU	0	-0.018	-0.003	31.542	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	225	PRO	0	-0.012	0.013	34.923	0.001	0.001	0.000	0.000	0.000	0.000
75	A	226	GLN	0	0.037	0.010	33.135	0.008	0.008	0.000	0.000	0.000	0.000
76	A	227	GLN	0	0.051	0.015	35.590	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	228	ASN	0	-0.014	0.000	36.261	0.005	0.005	0.000	0.000	0.000	0.000
78	A	229	ILE	0	-0.004	0.008	37.316	0.002	0.002	0.000	0.000	0.000	0.000
79	A	230	ASP	-1	-0.787	-0.906	33.851	0.080	0.080	0.000	0.000	0.000	0.000
80	A	231	ARG	1	0.862	0.932	32.661	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	232	ALA	0	-0.016	-0.007	35.996	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	233	GLY	0	0.002	0.007	37.873	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	234	ILE	0	-0.020	-0.006	33.542	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	235	LYS	1	0.928	0.973	33.932	-0.081	-0.081	0.000	0.000	0.000	0.000
85	A	236	ASN	0	-0.017	-0.023	33.077	0.008	0.008	0.000	0.000	0.000	0.000
86	A	237	ARG	1	0.891	0.946	27.286	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	238	VAL	0	0.023	0.006	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	239	TYR	0	-0.009	-0.019	26.834	0.009	0.009	0.000	0.000	0.000	0.000
89	A	240	SER	0	0.034	0.029	28.116	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	241	ASN	0	0.054	0.009	27.150	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	242	SER	0	0.041	0.028	29.287	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	243	VAL	0	-0.007	-0.007	30.589	0.006	0.006	0.000	0.000	0.000	0.000
93	A	244	TYR	0	0.022	-0.005	28.330	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	245	GLU	-1	-0.841	-0.905	33.559	0.063	0.063	0.000	0.000	0.000	0.000
95	A	246	ILE	0	-0.004	0.000	31.295	0.001	0.001	0.000	0.000	0.000	0.000
96	A	247	LEU	0	-0.042	-0.018	34.316	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	248	GLU	-1	-0.732	-0.839	35.180	0.062	0.062	0.000	0.000	0.000	0.000
98	A	249	ASN	0	-0.029	-0.022	37.400	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	250	GLY	0	0.007	0.008	39.288	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	251	GLN	0	-0.020	-0.006	40.565	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	252	PRO	0	-0.008	-0.006	38.942	0.003	0.003	0.000	0.000	0.000	0.000
102	A	253	ALA	0	-0.001	0.005	36.585	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	254	GLY	0	0.013	0.003	35.711	0.000	0.000	0.000	0.000	0.000	0.000
104	A	255	VAL	0	-0.062	-0.013	35.436	0.000	0.000	0.000	0.000	0.000	0.000
105	A	256	CYS	0	-0.023	-0.016	29.934	0.004	0.004	0.000	0.000	0.000	0.000
106	A	257	ILE	0	-0.014	0.009	28.774	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	258	LEU	0	0.016	0.010	26.199	0.007	0.007	0.000	0.000	0.000	0.000
108	A	259	GLU	-1	-0.770	-0.860	23.049	0.182	0.182	0.000	0.000	0.000	0.000
109	A	260	TYR	0	0.068	0.037	19.577	0.004	0.004	0.000	0.000	0.000	0.000
110	A	261	ALA	0	0.009	0.019	15.847	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	262	THR	0	0.018	-0.015	16.293	0.031	0.031	0.000	0.000	0.000	0.000
112	A	263	PRO	0	-0.002	0.001	12.972	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	264	LEU	0	0.012	0.021	11.485	0.081	0.081	0.000	0.000	0.000	0.000
114	A	265	GLN	0	0.058	0.033	12.655	0.005	0.005	0.000	0.000	0.000	0.000
115	A	266	THR	0	-0.021	-0.008	11.298	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	267	LEU	0	0.003	0.001	6.774	0.011	0.011	0.000	0.000	0.000	0.000
117	A	268	PHE	0	0.009	-0.002	9.833	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	269	ALA	0	0.020	0.008	12.382	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	270	MET	0	-0.026	-0.012	7.208	0.031	0.031	0.000	0.000	0.000	0.000
120	A	271	SER	0	-0.060	-0.009	9.273	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	272	GLN	0	-0.069	-0.039	10.641	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	273	ASP	-1	-0.765	-0.852	12.694	0.065	0.065	0.000	0.000	0.000	0.000
123	A	274	ALA	0	-0.025	-0.011	13.311	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	275	LYS	1	0.786	0.873	12.935	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	276	ALA	0	-0.028	-0.010	10.650	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	277	GLY	0	-0.018	-0.027	6.901	0.091	0.091	0.000	0.000	0.000	0.000
127	A	278	PHE	0	-0.044	-0.012	2.499	-0.940	0.036	0.814	-0.413	-1.377	-0.004
128	A	279	SER	0	0.035	-0.005	6.734	0.084	0.084	0.000	0.000	0.000	0.000
129	A	280	ARG	1	0.909	0.914	7.823	0.113	0.113	0.000	0.000	0.000	0.000
130	A	281	GLU	-1	-0.811	-0.898	8.173	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	282	ASP	-1	-0.819	-0.869	3.689	-1.704	-1.184	0.013	-0.164	-0.369	-0.001
132	A	283	ARG	1	0.825	0.893	3.882	-0.195	0.092	0.003	-0.103	-0.186	-0.001
133	A	284	LEU	0	-0.007	0.005	6.421	0.268	0.268	0.000	0.000	0.000	0.000
134	A	285	GLU	-1	-0.894	-0.951	3.951	-0.130	0.068	0.000	-0.028	-0.170	0.000
135	A	286	GLN	0	-0.012	-0.020	2.291	1.525	1.585	5.050	-1.412	-3.698	-0.010
136	A	287	ALA	0	0.014	0.005	4.725	0.254	0.283	-0.001	-0.015	-0.013	0.000
137	A	288	LYS	1	0.902	0.956	7.917	-0.341	-0.341	0.000	0.000	0.000	0.000
138	A	289	LEU	0	-0.003	0.007	2.484	-0.045	-0.611	2.930	-0.846	-1.518	0.004
139	A	290	PHE	0	-0.018	-0.005	6.567	-0.406	-0.406	0.000	0.000	0.000	0.000
140	A	291	CYS	0	-0.050	-0.032	8.738	-0.269	-0.269	0.000	0.000	0.000	0.000
141	A	292	ARG	1	0.942	0.968	6.291	-0.448	-0.448	0.000	0.000	0.000	0.000
142	A	293	THR	0	-0.029	-0.025	7.529	-0.143	-0.143	0.000	0.000	0.000	0.000
143	A	294	LEU	0	-0.052	-0.033	10.062	-0.148	-0.148	0.000	0.000	0.000	0.000
144	A	295	GLU	-1	-0.878	-0.947	13.301	0.303	0.303	0.000	0.000	0.000	0.000
145	A	296	GLU	-1	-0.877	-0.937	10.724	0.333	0.333	0.000	0.000	0.000	0.000
146	A	297	ILE	0	-0.010	0.008	12.752	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	298	LEU	0	-0.042	-0.037	15.986	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	299	GLU	-1	-0.909	-0.937	17.878	0.130	0.130	0.000	0.000	0.000	0.000
149	A	300	ASP	-1	-0.910	-0.933	17.805	0.115	0.115	0.000	0.000	0.000	0.000
150	A	301	VAL	0	-0.117	-0.054	20.627	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	302	PRO	0	0.030	0.002	23.154	0.008	0.008	0.000	0.000	0.000	0.000
152	A	303	GLU	-1	-0.911	-0.956	25.758	0.098	0.098	0.000	0.000	0.000	0.000
153	A	304	SER	0	0.004	-0.013	22.742	0.004	0.004	0.000	0.000	0.000	0.000
154	A	305	ARG	1	0.931	0.962	20.752	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	306	ASN	0	-0.015	-0.004	23.893	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	307	ASN	0	0.001	0.009	26.789	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	308	CYS	0	-0.056	-0.023	22.644	0.009	0.009	0.000	0.000	0.000	0.000
158	A	309	ARG	1	0.844	0.929	22.762	-0.129	-0.129	0.000	0.000	0.000	0.000
159	A	310	LEU	0	0.018	0.017	16.296	0.003	0.003	0.000	0.000	0.000	0.000
160	A	311	ILE	0	0.015	0.014	20.164	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	312	VAL	0	0.021	0.013	15.013	0.017	0.017	0.000	0.000	0.000	0.000
162	A	313	TYR	0	-0.007	-0.003	17.471	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	314	GLN	0	-0.013	-0.025	14.063	0.060	0.060	0.000	0.000	0.000	0.000
164	A	315	GLU	-1	-0.851	-0.921	17.279	0.105	0.105	0.000	0.000	0.000	0.000
165	A	316	PRO	0	-0.057	-0.019	18.266	0.003	0.003	0.000	0.000	0.000	0.000
166	A	317	THR	0	-0.024	-0.037	17.695	0.004	0.004	0.000	0.000	0.000	0.000
167	A	318	ASP	-1	-0.929	-0.943	20.395	0.033	0.033	0.000	0.000	0.000	0.000
168	A	319	GLY	0	0.016	0.010	23.998	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	320	ASN	0	-0.038	-0.034	26.597	0.009	0.009	0.000	0.000	0.000	0.000
170	A	321	SER	0	-0.023	-0.010	25.313	0.001	0.001	0.000	0.000	0.000	0.000
171	A	322	PHE	0	-0.005	0.006	22.976	0.000	0.000	0.000	0.000	0.000	0.000
172	A	323	SER	0	0.034	0.016	25.759	0.002	0.002	0.000	0.000	0.000	0.000
173	A	324	LEU	0	0.100	0.053	23.235	0.002	0.002	0.000	0.000	0.000	0.000
174	A	325	SER	0	0.035	0.017	26.123	0.004	0.004	0.000	0.000	0.000	0.000
175	A	326	GLN	0	-0.031	-0.038	29.583	0.001	0.001	0.000	0.000	0.000	0.000
176	A	327	GLU	-1	-0.815	-0.896	23.290	0.114	0.114	0.000	0.000	0.000	0.000
177	A	328	VAL	0	-0.004	-0.007	26.018	0.005	0.005	0.000	0.000	0.000	0.000
178	A	329	LEU	0	-0.023	-0.018	27.758	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	330	ARG	1	0.842	0.921	24.068	-0.097	-0.097	0.000	0.000	0.000	0.000
180	A	331	HIS	0	-0.031	-0.025	22.883	0.009	0.009	0.000	0.000	0.000	0.000
181	A	332	ILE	0	-0.012	-0.006	27.448	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	333	ARG	1	0.777	0.845	30.473	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	334	GLN	0	-0.023	0.004	28.913	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	335	GLU	-1	-0.803	-0.862	27.972	0.116	0.116	0.000	0.000	0.000	0.000
185	A	336	GLU	-1	-1.021	-0.997	29.772	0.054	0.054	0.000	0.000	0.000	0.000

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