FMO DATABASE

FMODB ID: ZYLLN

Calculation Name: 2BHV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BHV

Chain ID: A

ChEMBL ID:

UniProt ID: O24883

Base Structure: X-ray

Registration Date: 2023-03-13

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1904118.590507
FMO2-HF: Nuclear repulsion	1829719.039436
FMO2-HF: Total energy	-74399.551071
FMO2-MP2: Total energy	-74616.652956

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:166:ASN)

Summations of interaction energy for fragment #1(A:166:ASN)

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.
-2.204	1.638	0.524	-1.688	-2.678	0.004

Interaction energy analysis for fragmet #1(A:166:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.027

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	168	LEU	0	0.027	0.014	3.832	-5.622	-3.439	0.033	-1.058	-1.158	0.006
4	A	169	LEU	0	-0.015	-0.010	2.661	-1.299	-0.007	0.481	-0.543	-1.230	-0.001
5	A	170	ARG	1	0.817	0.895	5.170	0.098	0.207	-0.001	-0.007	-0.101	0.000
6	A	171	THR	0	-0.001	0.005	7.160	0.973	0.973	0.000	0.000	0.000	0.000
7	A	172	ILE	0	-0.026	-0.003	9.459	-0.343	-0.343	0.000	0.000	0.000	0.000
8	A	173	THR	0	0.021	-0.018	12.261	0.139	0.139	0.000	0.000	0.000	0.000
9	A	174	ALA	0	0.008	0.001	13.502	-0.100	-0.100	0.000	0.000	0.000	0.000
10	A	175	ASP	-1	-0.867	-0.914	16.306	0.486	0.486	0.000	0.000	0.000	0.000
11	A	176	LYS	1	0.844	0.923	13.489	-0.419	-0.419	0.000	0.000	0.000	0.000
12	A	177	MET	0	-0.023	-0.005	18.291	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	178	ILE	0	0.005	0.004	19.136	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	179	PRO	0	-0.017	0.011	22.115	0.002	0.002	0.000	0.000	0.000	0.000
15	A	180	ALA	0	0.009	-0.012	25.314	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	181	PHE	0	0.013	0.018	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	182	LEU	0	0.000	0.002	31.258	0.007	0.007	0.000	0.000	0.000	0.000
18	A	183	ILE	0	-0.041	-0.033	31.805	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	184	THR	0	-0.067	-0.026	35.033	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	185	PRO	0	0.042	0.027	36.506	0.008	0.008	0.000	0.000	0.000	0.000
21	A	186	ILE	0	-0.003	-0.002	34.386	0.008	0.008	0.000	0.000	0.000	0.000
22	A	187	SER	0	-0.038	-0.016	38.856	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	188	SER	0	0.002	0.003	41.812	0.003	0.003	0.000	0.000	0.000	0.000
24	A	189	GLN	0	0.057	0.020	42.850	0.007	0.007	0.000	0.000	0.000	0.000
25	A	190	ILE	0	-0.015	0.003	41.815	0.004	0.004	0.000	0.000	0.000	0.000
26	A	191	ALA	0	0.028	0.025	38.640	0.005	0.005	0.000	0.000	0.000	0.000
27	A	192	GLY	0	0.001	-0.002	37.530	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	193	LYS	1	0.920	0.967	33.409	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	194	VAL	0	0.022	0.015	31.736	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	195	ILE	0	-0.009	-0.012	30.679	0.014	0.014	0.000	0.000	0.000	0.000
31	A	196	ALA	0	0.024	0.024	28.766	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	197	GLN	0	0.016	0.019	27.805	0.001	0.001	0.000	0.000	0.000	0.000
33	A	198	VAL	0	0.038	0.029	21.939	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	199	GLU	-1	-0.804	-0.872	25.420	0.066	0.066	0.000	0.000	0.000	0.000
35	A	200	SER	0	-0.034	-0.025	22.000	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	201	ASP	-1	-0.820	-0.909	18.837	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	202	ILE	0	0.002	0.010	15.894	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	203	PHE	0	0.010	-0.004	13.331	0.000	0.000	0.000	0.000	0.000	0.000
39	A	204	ALA	0	0.011	0.014	8.781	0.145	0.145	0.000	0.000	0.000	0.000
40	A	205	HIS	0	-0.009	0.021	8.114	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	206	MET	0	0.010	0.005	4.241	-0.431	-0.173	0.011	-0.080	-0.189	-0.001
42	A	207	GLY	0	0.015	0.009	7.381	-0.258	-0.258	0.000	0.000	0.000	0.000
43	A	208	LYS	1	0.944	0.953	8.322	0.830	0.830	0.000	0.000	0.000	0.000
44	A	209	ALA	0	0.041	0.033	9.839	0.076	0.076	0.000	0.000	0.000	0.000
45	A	210	VAL	0	0.015	0.013	11.541	0.118	0.118	0.000	0.000	0.000	0.000
46	A	211	LEU	0	-0.074	-0.025	10.547	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	212	ILE	0	0.009	0.001	14.703	0.048	0.048	0.000	0.000	0.000	0.000
48	A	213	PRO	0	0.016	0.015	18.244	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	214	LYS	1	0.904	0.962	20.540	0.028	0.028	0.000	0.000	0.000	0.000
50	A	215	GLY	0	-0.020	-0.014	23.726	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	216	SER	0	-0.044	-0.046	22.249	0.002	0.002	0.000	0.000	0.000	0.000
52	A	217	LYS	1	0.883	0.939	24.632	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	218	VAL	0	0.006	0.004	24.220	0.019	0.019	0.000	0.000	0.000	0.000
54	A	219	ILE	0	-0.006	-0.006	26.439	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	220	GLY	0	0.052	0.026	27.538	0.033	0.033	0.000	0.000	0.000	0.000
56	A	221	TYR	0	-0.052	-0.017	29.629	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	222	TYR	0	0.013	0.000	31.611	0.021	0.021	0.000	0.000	0.000	0.000
58	A	223	SER	0	-0.017	-0.021	34.219	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	224	ASN	0	0.036	-0.001	36.700	0.004	0.004	0.000	0.000	0.000	0.000
60	A	225	ASN	0	-0.015	0.014	36.724	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	226	ASN	0	0.022	-0.011	39.612	0.005	0.005	0.000	0.000	0.000	0.000
62	A	227	LYS	1	0.955	0.985	41.115	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	228	MET	0	-0.056	-0.026	43.802	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	229	GLY	0	0.055	0.046	46.729	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	230	GLU	-1	-0.985	-0.984	40.735	0.182	0.182	0.000	0.000	0.000	0.000
66	A	231	TYR	0	-0.017	-0.019	38.722	0.001	0.001	0.000	0.000	0.000	0.000
67	A	232	ARG	1	0.890	0.930	33.593	-0.249	-0.249	0.000	0.000	0.000	0.000
68	A	233	LEU	0	-0.033	-0.005	34.303	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	234	ASP	-1	-0.853	-0.898	32.422	0.279	0.279	0.000	0.000	0.000	0.000
70	A	235	ILE	0	0.017	-0.016	29.501	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	236	VAL	0	0.004	0.008	25.830	0.027	0.027	0.000	0.000	0.000	0.000
72	A	237	TRP	0	0.004	-0.024	24.647	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	238	SER	0	0.016	0.014	24.421	0.036	0.036	0.000	0.000	0.000	0.000
74	A	239	ARG	1	0.936	0.954	23.060	-0.201	-0.201	0.000	0.000	0.000	0.000
75	A	240	ILE	0	0.016	0.018	19.650	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	241	ILE	0	-0.033	-0.012	22.846	0.005	0.005	0.000	0.000	0.000	0.000
77	A	242	THR	0	0.026	0.015	19.556	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	243	PRO	0	0.016	0.001	22.991	0.000	0.000	0.000	0.000	0.000	0.000
79	A	244	HIS	0	0.009	0.007	22.361	0.008	0.008	0.000	0.000	0.000	0.000
80	A	245	GLY	0	0.019	0.015	24.485	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	246	ILE	0	-0.045	-0.010	17.495	0.013	0.013	0.000	0.000	0.000	0.000
82	A	247	ASN	0	-0.027	-0.018	21.755	0.021	0.021	0.000	0.000	0.000	0.000
83	A	248	ILE	0	0.026	0.005	16.945	0.015	0.015	0.000	0.000	0.000	0.000
84	A	249	MET	0	-0.006	-0.007	19.769	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	250	LEU	0	-0.019	-0.007	18.870	0.082	0.082	0.000	0.000	0.000	0.000
86	A	251	THR	0	-0.027	-0.023	20.927	0.032	0.032	0.000	0.000	0.000	0.000
87	A	252	ASN	0	0.030	0.026	22.490	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	253	ALA	0	0.027	0.009	25.635	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	261	TYR	0	0.049	0.017	35.798	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	262	ASN	0	0.053	0.014	36.396	0.021	0.021	0.000	0.000	0.000	0.000
91	A	263	GLY	0	0.016	0.018	36.720	0.010	0.010	0.000	0.000	0.000	0.000
92	A	264	LEU	0	0.006	0.011	31.935	0.011	0.011	0.000	0.000	0.000	0.000
93	A	265	VAL	0	0.007	-0.003	32.172	0.021	0.021	0.000	0.000	0.000	0.000
94	A	266	GLY	0	0.023	0.014	31.802	0.020	0.020	0.000	0.000	0.000	0.000
95	A	267	GLU	-1	-0.793	-0.888	31.061	0.335	0.335	0.000	0.000	0.000	0.000
96	A	268	LEU	0	-0.103	-0.055	27.753	0.029	0.029	0.000	0.000	0.000	0.000
97	A	269	ILE	0	-0.006	-0.002	27.328	0.038	0.038	0.000	0.000	0.000	0.000
98	A	270	GLU	-1	-0.890	-0.940	28.008	0.342	0.342	0.000	0.000	0.000	0.000
99	A	271	ARG	1	0.837	0.905	26.066	-0.348	-0.348	0.000	0.000	0.000	0.000
100	A	272	ASN	0	-0.036	-0.028	23.396	0.077	0.077	0.000	0.000	0.000	0.000
101	A	273	PHE	0	-0.013	-0.008	23.475	0.056	0.056	0.000	0.000	0.000	0.000
102	A	274	GLN	0	-0.026	-0.025	25.066	0.037	0.037	0.000	0.000	0.000	0.000
103	A	275	ARG	1	0.878	0.956	19.724	-0.674	-0.674	0.000	0.000	0.000	0.000
104	A	276	TYR	0	-0.008	-0.015	17.119	0.107	0.107	0.000	0.000	0.000	0.000
105	A	277	GLY	0	0.053	0.040	20.869	0.030	0.030	0.000	0.000	0.000	0.000
106	A	278	VAL	0	-0.040	-0.032	21.770	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	279	PRO	0	0.003	0.016	24.188	0.016	0.016	0.000	0.000	0.000	0.000
108	A	280	LEU	0	0.017	0.002	25.298	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	281	LEU	0	0.003	0.014	19.658	0.025	0.025	0.000	0.000	0.000	0.000
110	A	282	LEU	0	-0.033	-0.013	19.831	0.053	0.053	0.000	0.000	0.000	0.000
111	A	283	SER	0	0.022	0.000	22.822	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	284	THR	0	-0.025	-0.009	25.508	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	285	LEU	0	0.029	0.013	26.348	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	286	THR	0	-0.004	-0.018	29.686	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	287	ASN	0	-0.007	0.007	29.334	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	288	GLY	0	0.038	0.021	31.787	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	289	LEU	0	-0.001	0.003	33.754	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	290	LEU	0	0.067	0.034	36.956	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	291	ILE	0	-0.015	-0.005	38.929	0.000	0.000	0.000	0.000	0.000	0.000
120	A	292	GLY	0	-0.023	-0.009	41.936	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	293	ILE	0	-0.010	-0.008	44.730	0.006	0.006	0.000	0.000	0.000	0.000
122	A	294	THR	0	0.002	0.008	47.799	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	295	SER	0	0.008	-0.009	50.707	0.005	0.005	0.000	0.000	0.000	0.000
124	A	296	ALA	0	0.027	0.028	52.339	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	310	PHE	0	-0.043	-0.033	68.377	0.000	0.000	0.000	0.000	0.000	0.000
126	A	311	GLY	0	0.033	0.026	70.139	0.000	0.000	0.000	0.000	0.000	0.000
127	A	312	ASP	-1	-0.780	-0.883	65.572	0.065	0.065	0.000	0.000	0.000	0.000
128	A	313	TYR	0	-0.053	-0.058	63.089	0.002	0.002	0.000	0.000	0.000	0.000
129	A	314	LEU	0	0.035	0.018	67.540	0.001	0.001	0.000	0.000	0.000	0.000
130	A	315	LEU	0	0.055	0.033	69.487	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	316	MET	0	0.008	0.012	63.460	0.001	0.001	0.000	0.000	0.000	0.000
132	A	317	GLN	0	-0.015	-0.018	68.504	0.000	0.000	0.000	0.000	0.000	0.000
133	A	318	LEU	0	0.000	-0.001	70.633	0.000	0.000	0.000	0.000	0.000	0.000
134	A	319	MET	0	-0.038	-0.007	70.353	0.000	0.000	0.000	0.000	0.000	0.000
135	A	320	ARG	1	0.912	0.933	65.251	-0.073	-0.073	0.000	0.000	0.000	0.000
136	A	321	GLN	0	-0.004	-0.013	65.538	0.001	0.001	0.000	0.000	0.000	0.000
137	A	322	SER	0	0.028	0.013	70.151	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	323	GLY	0	0.016	0.029	72.812	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	324	MET	0	-0.058	-0.013	65.404	0.001	0.001	0.000	0.000	0.000	0.000
140	A	325	GLY	0	0.047	0.026	70.268	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	326	ILE	0	0.061	0.009	68.908	0.002	0.002	0.000	0.000	0.000	0.000
142	A	327	ASN	0	0.040	0.017	65.962	0.001	0.001	0.000	0.000	0.000	0.000
143	A	328	GLN	0	0.047	0.034	62.922	0.004	0.004	0.000	0.000	0.000	0.000
144	A	329	VAL	0	0.017	0.014	64.081	0.003	0.003	0.000	0.000	0.000	0.000
145	A	330	VAL	0	0.033	0.023	63.780	0.002	0.002	0.000	0.000	0.000	0.000
146	A	331	ASN	0	-0.025	-0.032	60.545	0.004	0.004	0.000	0.000	0.000	0.000
147	A	332	GLN	0	-0.037	-0.008	58.476	0.003	0.003	0.000	0.000	0.000	0.000
148	A	333	ILE	0	0.013	0.008	59.750	0.003	0.003	0.000	0.000	0.000	0.000
149	A	334	LEU	0	-0.032	-0.016	58.375	0.002	0.002	0.000	0.000	0.000	0.000
150	A	335	ARG	1	0.879	0.922	55.633	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	336	ASP	-1	-0.829	-0.911	54.977	0.096	0.096	0.000	0.000	0.000	0.000
152	A	337	LYS	1	0.880	0.941	55.638	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	338	SER	0	-0.063	-0.032	51.786	0.003	0.003	0.000	0.000	0.000	0.000
154	A	339	LYS	1	0.924	0.967	50.920	-0.103	-0.103	0.000	0.000	0.000	0.000
155	A	340	ILE	0	-0.021	-0.005	50.669	0.004	0.004	0.000	0.000	0.000	0.000
156	A	341	ALA	0	0.020	0.011	46.411	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	342	PRO	0	-0.005	0.002	47.218	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	343	ILE	0	-0.006	-0.005	46.952	0.007	0.007	0.000	0.000	0.000	0.000
159	A	344	VAL	0	-0.004	-0.005	42.102	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	345	VAL	0	0.006	-0.016	42.565	0.005	0.005	0.000	0.000	0.000	0.000
161	A	346	ILE	0	-0.012	0.005	36.500	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	347	ARG	1	0.910	0.951	39.722	-0.093	-0.093	0.000	0.000	0.000	0.000
163	A	348	GLU	-1	-0.818	-0.900	37.379	0.105	0.105	0.000	0.000	0.000	0.000
164	A	349	GLY	0	-0.021	-0.020	36.288	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	350	SER	0	-0.075	-0.050	35.589	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	351	ARG	1	0.827	0.882	31.279	-0.078	-0.078	0.000	0.000	0.000	0.000
167	A	352	VAL	0	-0.032	-0.024	28.063	0.005	0.005	0.000	0.000	0.000	0.000
168	A	353	PHE	0	0.019	0.011	25.269	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	354	ILE	0	-0.017	-0.011	23.137	0.009	0.009	0.000	0.000	0.000	0.000
170	A	355	SER	0	0.027	-0.018	21.823	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	356	PRO	0	-0.026	-0.004	17.206	0.006	0.006	0.000	0.000	0.000	0.000
172	A	357	ASN	0	0.034	0.041	19.072	0.010	0.010	0.000	0.000	0.000	0.000
173	A	358	THR	0	-0.016	-0.027	15.274	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	359	ASP	-1	-0.800	-0.890	9.725	2.498	2.498	0.000	0.000	0.000	0.000
175	A	360	ILE	0	0.000	0.006	12.709	0.069	0.069	0.000	0.000	0.000	0.000
176	A	361	PHE	0	-0.029	-0.012	6.239	0.255	0.255	0.000	0.000	0.000	0.000
177	A	362	PHE	0	0.033	0.008	10.058	-0.286	-0.286	0.000	0.000	0.000	0.000
178	A	363	PRO	0	0.076	0.049	9.688	-0.255	-0.255	0.000	0.000	0.000	0.000
179	A	364	ILE	0	-0.016	-0.011	8.419	-0.199	-0.199	0.000	0.000	0.000	0.000
180	A	365	PRO	0	-0.031	-0.010	11.860	0.066	0.066	0.000	0.000	0.000	0.000
181	A	366	ARG	1	0.833	0.883	15.702	-0.135	-0.135	0.000	0.000	0.000	0.000
182	A	367	GLU	-1	-0.773	-0.858	18.096	0.093	0.093	0.000	0.000	0.000	0.000
183	A	368	ASN	0	-0.031	-0.015	20.820	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	369	GLU	-1	-0.916	-0.948	19.795	0.334	0.334	0.000	0.000	0.000	0.000
185	A	370	VAL	0	-0.011	-0.010	14.391	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	371	ILE	0	0.009	0.005	15.965	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	372	ALA	0	-0.013	-0.003	14.704	0.105	0.105	0.000	0.000	0.000	0.000
188	A	373	GLU	-1	-0.893	-0.954	10.492	2.142	2.142	0.000	0.000	0.000	0.000
189	A	374	PHE	0	-0.013	-0.012	12.203	0.222	0.222	0.000	0.000	0.000	0.000
190	A	375	LEU	0	-0.017	-0.012	8.690	0.112	0.112	0.000	0.000	0.000	0.000
191	A	376	LYS	1	0.885	0.953	12.346	-1.056	-1.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:166:ASN)