FMO DATABASE

FMODB ID: 98LN2

Calculation Name: 3LZ8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LZ8

Chain ID: B

ChEMBL ID:

UniProt ID: A6TH30

Base Structure: X-ray

Registration Date: 2023-09-22

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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1593695.64075
FMO2-HF: Nuclear repulsion	1522739.165238
FMO2-HF: Total energy	-70956.475512
FMO2-MP2: Total energy	-71168.142968

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(B:113:ALA)

Summations of interaction energy for fragment #1(B:113:ALA)

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.
-9.299	-3.582	4.905	-5.659	-4.962	-0.011

Interaction energy analysis for fragmet #1(B:113:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.011

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	B	115	ARG	1	0.840	0.907	3.840	0.636	2.380	-0.020	-0.924	-0.800	0.005
4	B	116	GLY	0	0.049	0.053	6.859	0.042	0.042	0.000	0.000	0.000	0.000
5	B	117	HIS	0	-0.030	-0.029	9.369	-0.049	-0.049	0.000	0.000	0.000	0.000
6	B	118	ASP	-1	-0.737	-0.863	12.656	-0.513	-0.513	0.000	0.000	0.000	0.000
7	B	119	LEU	0	-0.029	0.001	15.985	0.022	0.022	0.000	0.000	0.000	0.000
8	B	120	GLU	-1	-0.809	-0.890	18.905	-0.279	-0.279	0.000	0.000	0.000	0.000
9	B	121	ILE	0	-0.013	-0.005	22.488	0.016	0.016	0.000	0.000	0.000	0.000
10	B	122	GLU	-1	-0.844	-0.926	25.520	-0.171	-0.171	0.000	0.000	0.000	0.000
11	B	123	VAL	0	-0.051	-0.021	28.623	0.011	0.011	0.000	0.000	0.000	0.000
12	B	124	ALA	0	0.033	0.026	31.185	0.000	0.000	0.000	0.000	0.000	0.000
13	B	125	VAL	0	-0.027	-0.015	34.352	0.003	0.003	0.000	0.000	0.000	0.000
14	B	126	PHE	0	0.036	0.024	37.092	0.000	0.000	0.000	0.000	0.000	0.000
15	B	127	LEU	0	0.057	0.040	40.845	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	128	GLU	-1	-0.807	-0.922	42.163	-0.059	-0.059	0.000	0.000	0.000	0.000
17	B	129	GLU	-1	-0.894	-0.968	39.180	-0.070	-0.070	0.000	0.000	0.000	0.000
18	B	130	THR	0	-0.005	0.012	39.501	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	131	LEU	0	-0.040	-0.021	39.481	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	132	ALA	0	-0.015	-0.007	40.541	0.002	0.002	0.000	0.000	0.000	0.000
21	B	133	GLU	-1	-0.850	-0.902	34.940	-0.083	-0.083	0.000	0.000	0.000	0.000
22	B	134	GLN	0	0.015	0.017	35.076	0.004	0.004	0.000	0.000	0.000	0.000
23	B	135	THR	0	0.016	-0.005	32.637	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	136	ARG	1	0.839	0.938	31.385	0.086	0.086	0.000	0.000	0.000	0.000
25	B	137	THR	0	0.016	-0.004	30.298	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	138	ILE	0	-0.040	-0.016	25.337	0.000	0.000	0.000	0.000	0.000	0.000
27	B	139	SER	0	0.002	-0.026	26.282	0.009	0.009	0.000	0.000	0.000	0.000
28	B	140	TYR	0	-0.075	-0.045	18.722	0.005	0.005	0.000	0.000	0.000	0.000
29	B	141	ASN	0	0.025	-0.004	21.785	0.010	0.010	0.000	0.000	0.000	0.000
30	B	142	LEU	0	-0.031	-0.008	15.660	-0.029	-0.029	0.000	0.000	0.000	0.000
31	B	143	PRO	0	0.003	0.006	16.526	0.029	0.029	0.000	0.000	0.000	0.000
32	B	144	VAL	0	-0.008	0.000	15.868	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	145	TYR	0	-0.007	-0.017	13.964	-0.013	-0.013	0.000	0.000	0.000	0.000
34	B	146	ASN	0	-0.013	0.011	16.175	0.042	0.042	0.000	0.000	0.000	0.000
35	B	147	VAL	0	0.040	0.025	16.074	0.025	0.025	0.000	0.000	0.000	0.000
36	B	148	PHE	0	-0.053	-0.047	16.548	0.032	0.032	0.000	0.000	0.000	0.000
37	B	149	GLY	0	0.011	0.009	15.369	-0.023	-0.023	0.000	0.000	0.000	0.000
38	B	150	MET	0	-0.010	-0.002	16.240	-0.045	-0.045	0.000	0.000	0.000	0.000
39	B	151	ILE	0	-0.013	0.008	18.032	0.023	0.023	0.000	0.000	0.000	0.000
40	B	152	GLU	-1	-0.929	-0.973	19.403	0.136	0.136	0.000	0.000	0.000	0.000
41	B	153	SER	0	-0.031	-0.020	20.846	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	154	GLU	-1	-0.847	-0.914	20.266	-0.077	-0.077	0.000	0.000	0.000	0.000
43	B	155	THR	0	-0.045	-0.019	18.916	0.007	0.007	0.000	0.000	0.000	0.000
44	B	156	PRO	0	0.017	0.016	21.349	-0.019	-0.019	0.000	0.000	0.000	0.000
45	B	157	LYS	1	0.953	0.973	17.392	0.127	0.127	0.000	0.000	0.000	0.000
46	B	158	THR	0	-0.009	-0.020	23.409	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	159	LEU	0	-0.012	0.010	21.739	0.000	0.000	0.000	0.000	0.000	0.000
48	B	160	ASN	0	0.025	0.024	26.230	0.000	0.000	0.000	0.000	0.000	0.000
49	B	161	VAL	0	-0.010	-0.005	25.978	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	162	LYS	1	0.786	0.866	28.731	0.081	0.081	0.000	0.000	0.000	0.000
51	B	163	ILE	0	-0.007	0.001	30.492	-0.009	-0.009	0.000	0.000	0.000	0.000
52	B	164	PRO	0	0.020	0.007	31.110	0.007	0.007	0.000	0.000	0.000	0.000
53	B	165	ALA	0	0.008	0.007	34.041	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	166	GLY	0	-0.068	-0.054	36.937	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	167	VAL	0	-0.062	-0.004	32.761	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	168	VAL	0	-0.030	-0.022	34.720	0.005	0.005	0.000	0.000	0.000	0.000
57	B	169	ASP	-1	-0.756	-0.902	34.563	-0.115	-0.115	0.000	0.000	0.000	0.000
58	B	170	GLY	0	0.018	0.017	32.343	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	171	GLN	0	-0.112	-0.034	29.676	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	172	ARG	1	0.833	0.873	22.875	0.248	0.248	0.000	0.000	0.000	0.000
61	B	173	ILE	0	-0.015	-0.004	25.493	0.002	0.002	0.000	0.000	0.000	0.000
62	B	174	ARG	1	0.821	0.910	16.429	0.369	0.369	0.000	0.000	0.000	0.000
63	B	175	LEU	0	0.024	0.023	20.837	0.015	0.015	0.000	0.000	0.000	0.000
64	B	176	LYS	1	0.938	0.953	13.896	0.417	0.417	0.000	0.000	0.000	0.000
65	B	177	GLY	0	0.005	-0.007	13.655	0.037	0.037	0.000	0.000	0.000	0.000
66	B	178	GLN	0	-0.094	-0.037	14.626	0.048	0.048	0.000	0.000	0.000	0.000
67	B	179	GLY	0	0.038	0.039	15.576	0.036	0.036	0.000	0.000	0.000	0.000
68	B	180	THR	0	0.002	-0.004	11.799	0.058	0.058	0.000	0.000	0.000	0.000
69	B	181	PRO	0	0.033	0.013	10.621	-0.123	-0.123	0.000	0.000	0.000	0.000
70	B	182	GLY	0	0.022	0.015	6.934	-0.072	-0.072	0.000	0.000	0.000	0.000
71	B	183	GLU	-1	-0.921	-0.953	3.864	0.354	0.558	0.001	-0.046	-0.159	0.000
72	B	184	ASN	0	-0.025	-0.030	1.971	-9.309	-6.517	4.852	-4.306	-3.337	-0.013
73	B	185	GLY	0	0.008	-0.005	4.428	-0.039	0.068	-0.001	-0.018	-0.087	0.000
74	B	186	GLY	0	-0.020	0.003	3.327	-1.324	-0.590	0.069	-0.354	-0.449	-0.003
75	B	187	PRO	0	-0.067	-0.031	3.885	0.525	0.661	0.004	-0.011	-0.130	0.000
76	B	188	ASN	0	0.006	-0.011	7.589	-0.148	-0.148	0.000	0.000	0.000	0.000
77	B	189	GLY	0	0.002	0.010	10.544	-0.076	-0.076	0.000	0.000	0.000	0.000
78	B	190	ASP	-1	-0.831	-0.915	12.551	-0.391	-0.391	0.000	0.000	0.000	0.000
79	B	191	LEU	0	-0.008	0.007	16.015	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	192	TRP	0	-0.022	-0.034	18.486	0.029	0.029	0.000	0.000	0.000	0.000
81	B	193	LEU	0	0.003	0.007	22.412	0.012	0.012	0.000	0.000	0.000	0.000
82	B	194	VAL	0	-0.005	-0.002	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	195	ILE	0	-0.006	-0.022	28.332	0.010	0.010	0.000	0.000	0.000	0.000
84	B	196	HIS	0	-0.014	0.001	30.234	0.003	0.003	0.000	0.000	0.000	0.000
85	B	197	ILE	0	-0.068	-0.040	34.703	0.006	0.006	0.000	0.000	0.000	0.000
86	B	198	ALA	0	-0.023	-0.009	38.225	0.001	0.001	0.000	0.000	0.000	0.000
87	B	199	PRO	0	-0.015	-0.013	40.376	0.001	0.001	0.000	0.000	0.000	0.000
88	B	200	HIS	0	-0.019	-0.001	43.506	0.003	0.003	0.000	0.000	0.000	0.000
89	B	201	PRO	0	0.000	0.000	46.496	0.001	0.001	0.000	0.000	0.000	0.000
90	B	202	LEU	0	-0.092	-0.036	49.734	0.002	0.002	0.000	0.000	0.000	0.000
91	B	203	PHE	0	-0.050	-0.038	48.660	0.000	0.000	0.000	0.000	0.000	0.000
92	B	204	ASP	-1	-0.843	-0.923	46.346	-0.068	-0.068	0.000	0.000	0.000	0.000
93	B	205	ILE	0	-0.012	-0.013	41.785	0.001	0.001	0.000	0.000	0.000	0.000
94	B	206	VAL	0	0.053	0.042	44.741	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	207	GLY	0	-0.006	-0.002	43.968	0.002	0.002	0.000	0.000	0.000	0.000
96	B	208	HIS	0	-0.044	-0.038	42.913	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	209	ASN	0	-0.015	-0.019	45.086	0.001	0.001	0.000	0.000	0.000	0.000
98	B	210	LEU	0	0.034	0.037	46.358	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	211	GLU	-1	-0.814	-0.877	49.383	-0.057	-0.057	0.000	0.000	0.000	0.000
100	B	212	ILE	0	0.072	0.035	51.631	0.000	0.000	0.000	0.000	0.000	0.000
101	B	213	VAL	0	-0.006	-0.003	54.371	0.001	0.001	0.000	0.000	0.000	0.000
102	B	214	LEU	0	-0.024	-0.031	56.725	0.001	0.001	0.000	0.000	0.000	0.000
103	B	215	PRO	0	-0.032	-0.013	59.648	0.001	0.001	0.000	0.000	0.000	0.000
104	B	216	LEU	0	0.029	0.012	62.430	0.000	0.000	0.000	0.000	0.000	0.000
105	B	217	ALA	0	0.017	0.014	65.982	0.000	0.000	0.000	0.000	0.000	0.000
106	B	218	PRO	0	0.017	-0.005	69.199	0.000	0.000	0.000	0.000	0.000	0.000
107	B	219	TRP	0	0.051	0.015	71.026	0.000	0.000	0.000	0.000	0.000	0.000
108	B	220	GLU	-1	-0.881	-0.937	68.525	-0.030	-0.030	0.000	0.000	0.000	0.000
109	B	221	ALA	0	-0.051	-0.015	68.347	0.000	0.000	0.000	0.000	0.000	0.000
110	B	222	ALA	0	-0.003	-0.003	70.012	0.000	0.000	0.000	0.000	0.000	0.000
111	B	223	LEU	0	-0.010	-0.012	73.447	0.000	0.000	0.000	0.000	0.000	0.000
112	B	224	GLY	0	0.033	0.039	71.306	0.000	0.000	0.000	0.000	0.000	0.000
113	B	225	ALA	0	-0.008	-0.014	69.800	0.001	0.001	0.000	0.000	0.000	0.000
114	B	226	LYS	1	0.903	0.949	68.408	0.027	0.027	0.000	0.000	0.000	0.000
115	B	227	VAL	0	0.047	0.022	64.635	0.001	0.001	0.000	0.000	0.000	0.000
116	B	228	THR	0	0.001	-0.003	63.206	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	229	VAL	0	-0.031	-0.010	57.988	0.000	0.000	0.000	0.000	0.000	0.000
118	B	230	PRO	0	0.034	0.024	55.571	0.000	0.000	0.000	0.000	0.000	0.000
119	B	231	THR	0	-0.042	-0.055	54.198	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	232	LEU	0	0.012	0.011	48.121	0.000	0.000	0.000	0.000	0.000	0.000
121	B	233	LYS	1	0.940	0.968	49.074	0.049	0.049	0.000	0.000	0.000	0.000
122	B	234	GLU	-1	-0.783	-0.867	53.393	-0.042	-0.042	0.000	0.000	0.000	0.000
123	B	235	SER	0	-0.006	-0.003	56.839	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	236	ILE	0	-0.009	0.013	58.705	0.001	0.001	0.000	0.000	0.000	0.000
125	B	237	LEU	0	0.015	-0.008	61.262	0.001	0.001	0.000	0.000	0.000	0.000
126	B	238	LEU	0	0.004	0.023	60.873	0.000	0.000	0.000	0.000	0.000	0.000
127	B	239	THR	0	-0.024	-0.025	64.002	0.001	0.001	0.000	0.000	0.000	0.000
128	B	240	VAL	0	-0.013	-0.010	65.369	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	241	PRO	0	-0.006	-0.007	66.963	0.001	0.001	0.000	0.000	0.000	0.000
130	B	242	PRO	0	0.071	0.033	70.055	0.000	0.000	0.000	0.000	0.000	0.000
131	B	243	GLY	0	0.000	0.010	72.208	0.000	0.000	0.000	0.000	0.000	0.000
132	B	244	SER	0	-0.055	-0.025	66.714	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	245	GLN	0	-0.013	-0.009	66.189	0.000	0.000	0.000	0.000	0.000	0.000
134	B	246	ALA	0	0.009	-0.003	63.781	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	247	GLY	0	0.014	0.011	60.010	0.000	0.000	0.000	0.000	0.000	0.000
136	B	248	GLN	0	-0.051	-0.016	59.871	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	249	ARG	1	0.817	0.878	51.887	0.056	0.056	0.000	0.000	0.000	0.000
138	B	250	LEU	0	-0.001	0.013	59.462	0.000	0.000	0.000	0.000	0.000	0.000
139	B	251	ARG	1	0.858	0.923	55.263	0.050	0.050	0.000	0.000	0.000	0.000
140	B	252	ILE	0	0.000	0.001	56.929	0.002	0.002	0.000	0.000	0.000	0.000
141	B	253	LYS	1	0.950	0.972	55.420	0.043	0.043	0.000	0.000	0.000	0.000
142	B	254	GLY	0	-0.015	-0.008	53.836	0.002	0.002	0.000	0.000	0.000	0.000
143	B	255	LYS	1	0.797	0.890	52.490	0.045	0.045	0.000	0.000	0.000	0.000
144	B	256	GLY	0	0.091	0.033	49.706	0.000	0.000	0.000	0.000	0.000	0.000
145	B	257	LEU	0	0.034	0.028	42.296	0.001	0.001	0.000	0.000	0.000	0.000
146	B	258	VAL	0	-0.015	-0.013	44.913	0.001	0.001	0.000	0.000	0.000	0.000
147	B	259	SER	0	0.044	0.036	41.108	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	260	LYS	1	1.046	0.996	36.302	0.107	0.107	0.000	0.000	0.000	0.000
149	B	261	THR	0	-0.074	-0.029	42.092	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	262	HIS	1	0.854	0.952	43.484	0.081	0.081	0.000	0.000	0.000	0.000
151	B	263	THR	0	0.019	-0.008	45.954	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	264	GLY	0	-0.029	0.006	48.245	0.000	0.000	0.000	0.000	0.000	0.000
153	B	265	ASP	-1	-0.872	-0.938	49.165	-0.052	-0.052	0.000	0.000	0.000	0.000
154	B	266	LEU	0	0.028	0.029	51.430	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	267	PHE	0	-0.020	-0.034	52.038	0.002	0.002	0.000	0.000	0.000	0.000
156	B	268	ALA	0	0.020	0.009	55.313	0.000	0.000	0.000	0.000	0.000	0.000
157	B	269	VAL	0	0.001	-0.005	55.146	0.001	0.001	0.000	0.000	0.000	0.000
158	B	270	ILE	0	0.022	0.025	58.179	0.001	0.001	0.000	0.000	0.000	0.000
159	B	271	LYS	1	0.970	0.988	58.010	0.040	0.040	0.000	0.000	0.000	0.000
160	B	272	ILE	0	0.002	0.003	61.820	0.001	0.001	0.000	0.000	0.000	0.000
161	B	273	VAL	0	-0.043	-0.021	62.946	0.000	0.000	0.000	0.000	0.000	0.000
162	B	274	MET	0	-0.003	-0.004	65.911	0.001	0.001	0.000	0.000	0.000	0.000
163	B	275	PRO	0	0.004	0.019	68.209	0.000	0.000	0.000	0.000	0.000	0.000
164	B	276	THR	0	0.022	0.002	69.251	0.000	0.000	0.000	0.000	0.000	0.000
165	B	277	LYS	1	0.969	0.974	71.357	0.020	0.020	0.000	0.000	0.000	0.000
166	B	278	PRO	0	0.014	0.015	74.553	0.000	0.000	0.000	0.000	0.000	0.000
167	B	279	ASP	-1	-0.871	-0.949	77.440	-0.019	-0.019	0.000	0.000	0.000	0.000
168	B	280	GLU	-1	-0.830	-0.923	80.726	-0.017	-0.017	0.000	0.000	0.000	0.000
169	B	281	LYS	1	0.865	0.925	84.090	0.018	0.018	0.000	0.000	0.000	0.000
170	B	282	ALA	0	0.047	0.012	78.989	0.000	0.000	0.000	0.000	0.000	0.000
171	B	283	ARG	1	0.793	0.907	80.577	0.018	0.018	0.000	0.000	0.000	0.000
172	B	284	GLU	-1	-0.766	-0.871	81.570	-0.019	-0.019	0.000	0.000	0.000	0.000
173	B	285	LEU	0	0.016	0.025	81.641	0.000	0.000	0.000	0.000	0.000	0.000
174	B	286	TRP	0	0.053	0.014	73.937	0.000	0.000	0.000	0.000	0.000	0.000
175	B	287	GLN	0	-0.046	-0.020	80.286	0.000	0.000	0.000	0.000	0.000	0.000
176	B	288	GLN	0	-0.026	-0.024	82.940	0.000	0.000	0.000	0.000	0.000	0.000
177	B	289	LEU	0	-0.017	0.002	78.079	0.000	0.000	0.000	0.000	0.000	0.000
178	B	290	ALA	0	-0.026	-0.004	79.995	0.000	0.000	0.000	0.000	0.000	0.000
179	B	291	ALA	0	-0.024	-0.022	80.917	0.000	0.000	0.000	0.000	0.000	0.000
180	B	292	ALA	0	-0.047	-0.027	82.453	0.000	0.000	0.000	0.000	0.000	0.000
181	B	293	GLU	-1	-0.946	-0.982	78.159	-0.026	-0.026	0.000	0.000	0.000	0.000
182	B	294	ALA	0	-0.033	-0.008	79.584	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	295	SER	0	-0.061	-0.027	80.870	0.000	0.000	0.000	0.000	0.000	0.000
184	B	296	PHE	0	-0.001	-0.003	71.279	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	297	ASP	-1	-0.812	-0.913	73.803	-0.029	-0.029	0.000	0.000	0.000	0.000
186	B	298	PRO	0	-0.092	-0.054	70.531	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	299	ARG	1	0.881	0.935	68.708	0.028	0.028	0.000	0.000	0.000	0.000
188	B	300	LYS	1	1.027	1.033	70.126	0.031	0.031	0.000	0.000	0.000	0.000
189	B	301	THR	0	-0.067	-0.036	65.370	0.000	0.000	0.000	0.000	0.000	0.000
190	B	302	TRP	0	0.007	0.018	64.756	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:113:ALA)