FMO DATABASE

FMODB ID: LNQM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1593267.19313
FMO2-HF: Nuclear repulsion	1522312.184368
FMO2-HF: Total energy	-70955.008762
FMO2-MP2: Total energy	-71166.794102

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.
-11.361	-7.169	8.314	-7.073	-5.435	-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 : -0.003 / 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	B	115	ARG	1	0.853	0.928	3.840	0.645	2.402	-0.021	-0.932	-0.805	0.005
4	B	116	GLY	0	0.041	0.051	6.785	0.065	0.065	0.000	0.000	0.000	0.000
5	B	117	HIS	0	-0.029	-0.030	9.341	-0.085	-0.085	0.000	0.000	0.000	0.000
6	B	118	ASP	-1	-0.785	-0.910	12.629	-0.533	-0.533	0.000	0.000	0.000	0.000
7	B	119	LEU	0	-0.025	-0.005	15.956	0.025	0.025	0.000	0.000	0.000	0.000
8	B	120	GLU	-1	-0.861	-0.943	18.877	-0.292	-0.292	0.000	0.000	0.000	0.000
9	B	121	ILE	0	0.002	0.005	22.460	0.018	0.018	0.000	0.000	0.000	0.000
10	B	122	GLU	-1	-0.909	-0.962	25.492	-0.173	-0.173	0.000	0.000	0.000	0.000
11	B	123	VAL	0	-0.059	-0.018	28.590	0.012	0.012	0.000	0.000	0.000	0.000
12	B	124	ALA	0	0.036	0.021	31.156	0.000	0.000	0.000	0.000	0.000	0.000
13	B	125	VAL	0	-0.013	-0.007	34.299	0.003	0.003	0.000	0.000	0.000	0.000
14	B	126	PHE	0	0.059	0.035	36.992	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	127	LEU	0	0.053	0.034	40.745	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	128	GLU	-1	-0.916	-0.971	42.063	-0.058	-0.058	0.000	0.000	0.000	0.000
17	B	129	GLU	-1	-0.948	-0.989	39.766	-0.067	-0.067	0.000	0.000	0.000	0.000
18	B	130	THR	0	-0.032	0.007	39.416	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	131	LEU	0	-0.039	-0.026	39.382	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	132	ALA	0	-0.017	-0.005	40.300	0.002	0.002	0.000	0.000	0.000	0.000
21	B	133	GLU	-1	-0.966	-0.967	35.491	-0.090	-0.090	0.000	0.000	0.000	0.000
22	B	134	GLN	0	0.042	0.016	35.193	0.007	0.007	0.000	0.000	0.000	0.000
23	B	135	THR	0	0.016	-0.015	32.696	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	136	ARG	1	0.881	0.957	31.249	0.093	0.093	0.000	0.000	0.000	0.000
25	B	137	THR	0	0.001	-0.029	29.781	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	138	ILE	0	-0.068	-0.035	25.455	0.001	0.001	0.000	0.000	0.000	0.000
27	B	139	SER	0	0.045	-0.002	26.295	0.009	0.009	0.000	0.000	0.000	0.000
28	B	140	TYR	0	-0.062	-0.019	18.941	0.003	0.003	0.000	0.000	0.000	0.000
29	B	141	ASN	0	0.037	0.016	21.766	0.011	0.011	0.000	0.000	0.000	0.000
30	B	142	LEU	0	-0.032	-0.009	15.375	-0.028	-0.028	0.000	0.000	0.000	0.000
31	B	143	PRO	0	0.036	0.021	16.044	0.032	0.032	0.000	0.000	0.000	0.000
32	B	144	VAL	0	-0.020	-0.013	15.856	0.002	0.002	0.000	0.000	0.000	0.000
33	B	145	TYR	0	0.000	-0.007	13.706	-0.026	-0.026	0.000	0.000	0.000	0.000
34	B	146	ASN	0	0.030	0.043	16.179	0.045	0.045	0.000	0.000	0.000	0.000
35	B	147	VAL	0	0.047	0.019	16.084	0.030	0.030	0.000	0.000	0.000	0.000
36	B	148	PHE	0	-0.063	-0.052	16.564	0.035	0.035	0.000	0.000	0.000	0.000
37	B	149	GLY	0	0.009	0.009	15.377	-0.025	-0.025	0.000	0.000	0.000	0.000
38	B	150	MET	0	-0.005	-0.014	16.249	-0.048	-0.048	0.000	0.000	0.000	0.000
39	B	151	ILE	0	-0.035	-0.006	18.027	0.022	0.022	0.000	0.000	0.000	0.000
40	B	152	GLU	-1	-0.944	-0.972	19.472	0.155	0.155	0.000	0.000	0.000	0.000
41	B	153	SER	0	-0.053	-0.024	20.822	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	154	GLU	-1	-0.856	-0.932	20.258	-0.061	-0.061	0.000	0.000	0.000	0.000
43	B	155	THR	0	-0.077	-0.037	18.558	0.003	0.003	0.000	0.000	0.000	0.000
44	B	156	PRO	0	0.044	0.033	21.335	-0.020	-0.020	0.000	0.000	0.000	0.000
45	B	157	LYS	1	0.936	0.962	17.765	0.085	0.085	0.000	0.000	0.000	0.000
46	B	158	THR	0	0.025	-0.006	23.386	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	159	LEU	0	-0.030	0.001	21.878	0.000	0.000	0.000	0.000	0.000	0.000
48	B	160	ASN	0	0.029	0.043	26.144	0.000	0.000	0.000	0.000	0.000	0.000
49	B	161	VAL	0	-0.007	-0.001	26.027	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	162	LYS	1	0.923	0.960	28.638	0.080	0.080	0.000	0.000	0.000	0.000
51	B	163	ILE	0	-0.016	-0.006	30.612	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	164	PRO	0	0.020	0.000	30.720	0.006	0.006	0.000	0.000	0.000	0.000
53	B	165	ALA	0	0.025	0.025	33.945	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	166	GLY	0	-0.077	-0.056	36.839	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	167	VAL	0	-0.061	-0.005	32.789	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	168	VAL	0	-0.010	-0.009	34.393	0.005	0.005	0.000	0.000	0.000	0.000
57	B	169	ASP	-1	-0.762	-0.910	34.462	-0.120	-0.120	0.000	0.000	0.000	0.000
58	B	170	GLY	0	0.038	0.023	32.266	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	171	GLN	0	-0.118	-0.034	29.497	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	172	ARG	1	0.846	0.914	22.549	0.262	0.262	0.000	0.000	0.000	0.000
61	B	173	ILE	0	-0.005	-0.001	25.332	0.000	0.000	0.000	0.000	0.000	0.000
62	B	174	ARG	1	0.932	0.979	17.472	0.354	0.354	0.000	0.000	0.000	0.000
63	B	175	LEU	0	0.002	0.011	20.696	0.014	0.014	0.000	0.000	0.000	0.000
64	B	176	LYS	1	0.922	0.942	14.070	0.464	0.464	0.000	0.000	0.000	0.000
65	B	177	GLY	0	-0.001	-0.009	13.562	0.038	0.038	0.000	0.000	0.000	0.000
66	B	178	GLN	0	-0.068	-0.030	14.533	0.046	0.046	0.000	0.000	0.000	0.000
67	B	179	GLY	0	0.002	0.012	15.494	0.036	0.036	0.000	0.000	0.000	0.000
68	B	180	THR	0	0.021	0.005	11.158	0.063	0.063	0.000	0.000	0.000	0.000
69	B	181	PRO	0	0.005	0.002	10.640	-0.134	-0.134	0.000	0.000	0.000	0.000
70	B	182	GLY	0	0.040	0.023	6.852	-0.071	-0.071	0.000	0.000	0.000	0.000
71	B	183	GLU	-1	-0.910	-0.949	3.795	0.374	0.566	0.002	-0.047	-0.147	0.000
72	B	184	ASN	0	-0.027	-0.028	1.839	-11.071	-9.880	8.239	-5.677	-3.754	-0.012
73	B	185	GLY	0	0.002	-0.011	4.429	-0.121	-0.010	-0.001	-0.019	-0.090	0.000
74	B	186	GLY	0	-0.030	-0.001	3.323	-1.609	-0.810	0.089	-0.391	-0.498	-0.004
75	B	187	PRO	0	-0.065	-0.022	3.795	0.636	0.778	0.006	-0.007	-0.141	0.000
76	B	188	ASN	0	0.027	-0.004	7.498	-0.157	-0.157	0.000	0.000	0.000	0.000
77	B	189	GLY	0	0.006	0.006	10.450	-0.088	-0.088	0.000	0.000	0.000	0.000
78	B	190	ASP	-1	-0.914	-0.958	12.451	-0.437	-0.437	0.000	0.000	0.000	0.000
79	B	191	LEU	0	0.014	0.012	15.915	0.002	0.002	0.000	0.000	0.000	0.000
80	B	192	TRP	0	-0.042	-0.030	18.390	0.030	0.030	0.000	0.000	0.000	0.000
81	B	193	LEU	0	0.011	0.010	22.311	0.014	0.014	0.000	0.000	0.000	0.000
82	B	194	VAL	0	0.033	0.004	25.937	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	195	ILE	0	-0.021	-0.023	28.231	0.011	0.011	0.000	0.000	0.000	0.000
84	B	196	HIS	0	0.007	0.019	30.114	0.001	0.001	0.000	0.000	0.000	0.000
85	B	197	ILE	0	-0.061	-0.031	34.673	0.006	0.006	0.000	0.000	0.000	0.000
86	B	198	ALA	0	-0.023	-0.020	38.124	0.001	0.001	0.000	0.000	0.000	0.000
87	B	199	PRO	0	-0.027	-0.007	40.346	0.001	0.001	0.000	0.000	0.000	0.000
88	B	200	HIS	0	0.032	0.020	43.477	0.003	0.003	0.000	0.000	0.000	0.000
89	B	201	PRO	0	0.006	0.006	46.467	0.001	0.001	0.000	0.000	0.000	0.000
90	B	202	LEU	0	-0.078	-0.035	49.705	0.002	0.002	0.000	0.000	0.000	0.000
91	B	203	PHE	0	-0.037	-0.040	48.601	0.000	0.000	0.000	0.000	0.000	0.000
92	B	204	ASP	-1	-0.864	-0.920	46.908	-0.069	-0.069	0.000	0.000	0.000	0.000
93	B	205	ILE	0	-0.007	-0.020	41.640	0.001	0.001	0.000	0.000	0.000	0.000
94	B	206	VAL	0	0.081	0.056	44.711	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	207	GLY	0	-0.018	-0.008	43.871	0.002	0.002	0.000	0.000	0.000	0.000
96	B	208	HIS	0	-0.037	-0.039	42.798	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	209	ASN	0	0.007	-0.008	44.987	0.001	0.001	0.000	0.000	0.000	0.000
98	B	210	LEU	0	0.019	0.029	46.240	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	211	GLU	-1	-0.842	-0.910	49.283	-0.059	-0.059	0.000	0.000	0.000	0.000
100	B	212	ILE	0	0.065	0.032	51.557	0.000	0.000	0.000	0.000	0.000	0.000
101	B	213	VAL	0	0.015	0.002	54.325	0.001	0.001	0.000	0.000	0.000	0.000
102	B	214	LEU	0	-0.036	-0.030	56.696	0.001	0.001	0.000	0.000	0.000	0.000
103	B	215	PRO	0	-0.036	-0.027	59.402	0.001	0.001	0.000	0.000	0.000	0.000
104	B	216	LEU	0	0.022	0.020	62.401	0.000	0.000	0.000	0.000	0.000	0.000
105	B	217	ALA	0	0.014	0.020	65.953	0.000	0.000	0.000	0.000	0.000	0.000
106	B	218	PRO	0	0.028	0.009	69.170	0.000	0.000	0.000	0.000	0.000	0.000
107	B	219	TRP	0	0.040	0.009	70.998	0.000	0.000	0.000	0.000	0.000	0.000
108	B	220	GLU	-1	-0.884	-0.953	68.248	-0.031	-0.031	0.000	0.000	0.000	0.000
109	B	221	ALA	0	-0.045	-0.011	68.321	0.000	0.000	0.000	0.000	0.000	0.000
110	B	222	ALA	0	-0.003	-0.004	69.982	0.000	0.000	0.000	0.000	0.000	0.000
111	B	223	LEU	0	-0.020	-0.015	73.418	0.000	0.000	0.000	0.000	0.000	0.000
112	B	224	GLY	0	0.033	0.040	71.206	0.000	0.000	0.000	0.000	0.000	0.000
113	B	225	ALA	0	-0.009	-0.018	69.867	0.001	0.001	0.000	0.000	0.000	0.000
114	B	226	LYS	1	0.902	0.950	68.308	0.028	0.028	0.000	0.000	0.000	0.000
115	B	227	VAL	0	0.048	0.023	64.732	0.001	0.001	0.000	0.000	0.000	0.000
116	B	228	THR	0	-0.006	-0.004	63.272	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	229	VAL	0	-0.020	-0.003	57.809	0.000	0.000	0.000	0.000	0.000	0.000
118	B	230	PRO	0	0.025	0.018	55.467	0.000	0.000	0.000	0.000	0.000	0.000
119	B	231	THR	0	-0.033	-0.045	54.123	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	232	LEU	0	0.000	0.003	47.851	0.000	0.000	0.000	0.000	0.000	0.000
121	B	233	LYS	1	0.946	0.967	49.321	0.052	0.052	0.000	0.000	0.000	0.000
122	B	234	GLU	-1	-0.842	-0.893	53.293	-0.044	-0.044	0.000	0.000	0.000	0.000
123	B	235	SER	0	0.006	-0.007	56.739	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	236	ILE	0	-0.006	0.021	58.629	0.001	0.001	0.000	0.000	0.000	0.000
125	B	237	LEU	0	0.023	-0.008	61.162	0.001	0.001	0.000	0.000	0.000	0.000
126	B	238	LEU	0	-0.006	0.017	60.841	0.000	0.000	0.000	0.000	0.000	0.000
127	B	239	THR	0	-0.034	-0.027	63.901	0.001	0.001	0.000	0.000	0.000	0.000
128	B	240	VAL	0	-0.010	-0.007	65.284	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	241	PRO	0	-0.010	-0.006	66.766	0.001	0.001	0.000	0.000	0.000	0.000
130	B	242	PRO	0	0.067	0.029	69.955	0.000	0.000	0.000	0.000	0.000	0.000
131	B	243	GLY	0	-0.011	0.002	72.108	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	244	SER	0	-0.079	-0.042	66.643	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	245	GLN	0	0.042	0.019	66.125	0.001	0.001	0.000	0.000	0.000	0.000
134	B	246	ALA	0	0.004	-0.001	63.683	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	247	GLY	0	0.008	0.007	59.982	0.000	0.000	0.000	0.000	0.000	0.000
136	B	248	GLN	0	-0.030	-0.006	59.842	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	249	ARG	1	0.857	0.914	51.789	0.059	0.059	0.000	0.000	0.000	0.000
138	B	250	LEU	0	0.003	0.012	59.369	0.000	0.000	0.000	0.000	0.000	0.000
139	B	251	ARG	1	0.869	0.932	55.282	0.053	0.053	0.000	0.000	0.000	0.000
140	B	252	ILE	0	0.006	0.005	56.828	0.002	0.002	0.000	0.000	0.000	0.000
141	B	253	LYS	1	0.954	0.980	55.316	0.045	0.045	0.000	0.000	0.000	0.000
142	B	254	GLY	0	-0.019	-0.012	53.737	0.002	0.002	0.000	0.000	0.000	0.000
143	B	255	LYS	1	0.846	0.916	52.360	0.048	0.048	0.000	0.000	0.000	0.000
144	B	256	GLY	0	0.096	0.036	49.606	0.001	0.001	0.000	0.000	0.000	0.000
145	B	257	LEU	0	0.008	0.025	42.637	0.001	0.001	0.000	0.000	0.000	0.000
146	B	258	VAL	0	0.020	0.002	44.725	0.001	0.001	0.000	0.000	0.000	0.000
147	B	259	SER	0	0.055	0.052	41.173	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	260	LYS	1	0.999	0.969	36.229	0.114	0.114	0.000	0.000	0.000	0.000
149	B	261	THR	0	-0.048	-0.024	42.045	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	262	HIS	1	0.854	0.954	43.534	0.085	0.085	0.000	0.000	0.000	0.000
151	B	263	THR	0	0.001	-0.017	45.857	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	264	GLY	0	-0.044	0.003	48.151	0.000	0.000	0.000	0.000	0.000	0.000
153	B	265	ASP	-1	-0.863	-0.952	49.066	-0.055	-0.055	0.000	0.000	0.000	0.000
154	B	266	LEU	0	0.024	0.027	51.330	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	267	PHE	0	-0.041	-0.039	52.366	0.002	0.002	0.000	0.000	0.000	0.000
156	B	268	ALA	0	0.021	0.013	55.213	0.000	0.000	0.000	0.000	0.000	0.000
157	B	269	VAL	0	-0.006	-0.007	55.289	0.001	0.001	0.000	0.000	0.000	0.000
158	B	270	ILE	0	0.022	0.023	58.149	0.001	0.001	0.000	0.000	0.000	0.000
159	B	271	LYS	1	0.971	0.989	58.196	0.040	0.040	0.000	0.000	0.000	0.000
160	B	272	ILE	0	0.009	0.007	61.792	0.001	0.001	0.000	0.000	0.000	0.000
161	B	273	VAL	0	-0.047	-0.028	62.873	0.000	0.000	0.000	0.000	0.000	0.000
162	B	274	MET	0	-0.001	-0.002	65.884	0.001	0.001	0.000	0.000	0.000	0.000
163	B	275	PRO	0	0.004	0.019	68.182	0.000	0.000	0.000	0.000	0.000	0.000
164	B	276	THR	0	0.023	0.002	69.105	0.000	0.000	0.000	0.000	0.000	0.000
165	B	277	LYS	1	0.971	0.976	71.331	0.020	0.020	0.000	0.000	0.000	0.000
166	B	278	PRO	0	0.013	0.019	74.528	0.000	0.000	0.000	0.000	0.000	0.000
167	B	279	ASP	-1	-0.868	-0.951	77.415	-0.019	-0.019	0.000	0.000	0.000	0.000
168	B	280	GLU	-1	-0.960	-0.989	80.700	-0.017	-0.017	0.000	0.000	0.000	0.000
169	B	281	LYS	1	0.956	0.990	83.995	0.018	0.018	0.000	0.000	0.000	0.000
170	B	282	ALA	0	0.074	0.020	78.972	0.000	0.000	0.000	0.000	0.000	0.000
171	B	283	ARG	1	0.878	0.955	80.554	0.018	0.018	0.000	0.000	0.000	0.000
172	B	284	GLU	-1	-0.847	-0.947	81.545	-0.019	-0.019	0.000	0.000	0.000	0.000
173	B	285	LEU	0	0.010	0.021	81.794	0.000	0.000	0.000	0.000	0.000	0.000
174	B	286	TRP	0	0.048	0.004	73.926	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	287	GLN	0	-0.041	-0.017	80.260	0.000	0.000	0.000	0.000	0.000	0.000
176	B	288	GLN	0	-0.018	-0.007	82.915	0.000	0.000	0.000	0.000	0.000	0.000
177	B	289	LEU	0	-0.019	0.011	77.744	0.000	0.000	0.000	0.000	0.000	0.000
178	B	290	ALA	0	-0.026	-0.004	79.945	0.000	0.000	0.000	0.000	0.000	0.000
179	B	291	ALA	0	-0.026	-0.022	80.891	0.000	0.000	0.000	0.000	0.000	0.000
180	B	292	ALA	0	-0.056	-0.029	82.324	0.000	0.000	0.000	0.000	0.000	0.000
181	B	293	GLU	-1	-0.935	-0.973	78.153	-0.026	-0.026	0.000	0.000	0.000	0.000
182	B	294	ALA	0	-0.038	-0.014	79.558	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	295	SER	0	-0.053	-0.024	80.844	0.000	0.000	0.000	0.000	0.000	0.000
184	B	296	PHE	0	-0.013	-0.007	71.283	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	297	ASP	-1	-0.829	-0.917	73.761	-0.029	-0.029	0.000	0.000	0.000	0.000
186	B	298	PRO	0	-0.101	-0.049	70.527	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	299	ARG	1	0.882	0.931	68.749	0.029	0.029	0.000	0.000	0.000	0.000
188	B	300	LYS	1	1.046	1.036	69.830	0.033	0.033	0.000	0.000	0.000	0.000
189	B	301	THR	0	-0.051	-0.030	65.259	0.000	0.000	0.000	0.000	0.000	0.000
190	B	302	TRP	0	0.003	0.017	64.758	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)