FMO DATABASE

FMODB ID: 76Y3K

Calculation Name: 3LZ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LZ8

Chain ID: A

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	-1609086.327833
FMO2-HF: Nuclear repulsion	1538131.505646
FMO2-HF: Total energy	-70954.822188
FMO2-MP2: Total energy	-71166.639604

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:113:ALA)

Summations of interaction energy for fragment #1(A: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.
1.968	3.872	0.01	-0.917	-0.995	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.017

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	115	ARG	1	0.894	0.940	3.891	-1.510	-0.210	-0.015	-0.757	-0.528	0.001
4	A	116	GLY	0	0.023	0.027	7.239	0.297	0.297	0.000	0.000	0.000	0.000
5	A	117	HIS	0	0.004	-0.002	10.906	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	118	ASP	-1	-0.784	-0.884	14.121	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	119	LEU	0	-0.021	-0.013	17.525	0.025	0.025	0.000	0.000	0.000	0.000
8	A	120	GLU	-1	-0.886	-0.932	21.068	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	121	ILE	0	-0.033	-0.030	24.537	0.011	0.011	0.000	0.000	0.000	0.000
10	A	122	GLU	-1	-0.885	-0.933	27.371	0.005	0.005	0.000	0.000	0.000	0.000
11	A	123	VAL	0	-0.077	-0.049	30.411	0.005	0.005	0.000	0.000	0.000	0.000
12	A	124	ALA	0	0.039	0.023	33.059	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	125	VAL	0	-0.044	-0.010	36.674	0.001	0.001	0.000	0.000	0.000	0.000
14	A	126	PHE	0	0.036	0.028	39.156	0.000	0.000	0.000	0.000	0.000	0.000
15	A	127	LEU	0	0.029	0.007	42.956	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	128	GLU	-1	-0.896	-0.977	44.795	0.000	0.000	0.000	0.000	0.000	0.000
17	A	129	GLU	-1	-0.876	-0.943	41.124	0.004	0.004	0.000	0.000	0.000	0.000
18	A	130	THR	0	0.007	0.009	41.570	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	131	LEU	0	-0.067	-0.041	42.609	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	132	ALA	0	-0.032	-0.011	43.807	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	133	GLU	-1	-0.895	-0.941	37.816	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	134	GLN	0	0.007	0.012	38.389	0.000	0.000	0.000	0.000	0.000	0.000
23	A	135	THR	0	-0.033	-0.025	35.811	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	136	ARG	1	0.843	0.919	34.115	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	137	THR	0	0.016	-0.009	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	138	ILE	0	0.014	0.026	28.886	0.002	0.002	0.000	0.000	0.000	0.000
27	A	139	SER	0	0.011	-0.002	29.573	0.004	0.004	0.000	0.000	0.000	0.000
28	A	140	TYR	0	-0.028	-0.023	22.171	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	141	ASN	0	0.080	0.025	24.752	0.004	0.004	0.000	0.000	0.000	0.000
30	A	142	LEU	0	-0.027	-0.021	17.484	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	143	PRO	0	0.029	0.001	18.183	0.016	0.016	0.000	0.000	0.000	0.000
32	A	144	VAL	0	0.010	0.009	16.606	0.020	0.020	0.000	0.000	0.000	0.000
33	A	145	TYR	0	-0.020	0.002	13.674	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	146	ASN	0	0.157	0.061	14.173	0.081	0.081	0.000	0.000	0.000	0.000
35	A	147	VAL	0	0.028	0.033	9.015	0.018	0.018	0.000	0.000	0.000	0.000
36	A	148	PHE	0	-0.124	-0.089	11.439	0.003	0.003	0.000	0.000	0.000	0.000
37	A	149	GLY	0	0.060	0.035	11.564	0.060	0.060	0.000	0.000	0.000	0.000
38	A	150	MET	0	-0.106	-0.051	13.592	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	151	ILE	0	-0.020	-0.023	17.479	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	152	GLU	-1	-0.980	-0.984	18.936	0.274	0.274	0.000	0.000	0.000	0.000
41	A	153	SER	0	0.004	0.019	20.612	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	154	GLU	-1	-0.947	-0.991	22.124	0.105	0.105	0.000	0.000	0.000	0.000
43	A	155	THR	0	-0.035	-0.001	20.522	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	156	PRO	0	0.028	0.038	22.555	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	157	LYS	1	0.856	0.942	19.627	-0.090	-0.090	0.000	0.000	0.000	0.000
46	A	158	THR	0	0.023	0.002	25.597	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	159	LEU	0	-0.028	0.008	25.903	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	160	ASN	0	-0.036	-0.019	28.402	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	161	VAL	0	0.036	0.020	28.987	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	162	LYS	1	0.892	0.948	31.717	0.010	0.010	0.000	0.000	0.000	0.000
51	A	163	ILE	0	0.000	0.005	33.458	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	164	PRO	0	0.027	0.000	34.225	0.001	0.001	0.000	0.000	0.000	0.000
53	A	165	ALA	0	0.061	0.040	37.430	0.001	0.001	0.000	0.000	0.000	0.000
54	A	166	GLY	0	0.043	0.022	40.657	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	167	VAL	0	-0.109	-0.037	35.577	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	168	VAL	0	0.032	0.006	37.036	0.002	0.002	0.000	0.000	0.000	0.000
57	A	169	ASP	-1	-0.879	-0.943	36.528	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	170	GLY	0	0.085	0.048	33.673	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	171	GLN	0	-0.068	-0.028	32.133	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	172	ARG	1	0.908	0.959	25.528	0.035	0.035	0.000	0.000	0.000	0.000
61	A	173	ILE	0	-0.051	-0.020	27.394	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	174	ARG	1	0.878	0.949	18.369	0.125	0.125	0.000	0.000	0.000	0.000
63	A	175	LEU	0	-0.028	-0.008	22.442	0.000	0.000	0.000	0.000	0.000	0.000
64	A	176	LYS	1	0.925	0.956	16.749	0.160	0.160	0.000	0.000	0.000	0.000
65	A	177	GLY	0	-0.031	-0.010	15.221	0.011	0.011	0.000	0.000	0.000	0.000
66	A	178	GLN	0	-0.024	-0.031	15.928	0.038	0.038	0.000	0.000	0.000	0.000
67	A	179	GLY	0	0.051	0.048	16.350	0.003	0.003	0.000	0.000	0.000	0.000
68	A	180	THR	0	-0.010	-0.013	11.755	0.004	0.004	0.000	0.000	0.000	0.000
69	A	181	PRO	0	0.019	-0.010	11.057	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	182	GLY	0	0.066	0.041	7.395	0.002	0.002	0.000	0.000	0.000	0.000
71	A	183	GLU	-1	-0.990	-0.982	8.015	0.762	0.762	0.000	0.000	0.000	0.000
72	A	184	ASN	0	-0.003	-0.027	6.744	0.477	0.477	0.000	0.000	0.000	0.000
73	A	185	GLY	0	-0.012	-0.003	3.314	2.683	2.982	0.023	-0.094	-0.227	0.000
74	A	186	GLY	0	0.001	0.006	4.021	-1.294	-0.989	0.002	-0.066	-0.240	0.000
75	A	187	PRO	0	-0.065	-0.022	5.528	0.350	0.350	0.000	0.000	0.000	0.000
76	A	188	ASN	0	0.032	0.005	9.162	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	189	GLY	0	-0.041	-0.018	11.720	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	190	ASP	-1	-0.850	-0.923	14.120	-0.116	-0.116	0.000	0.000	0.000	0.000
79	A	191	LEU	0	-0.017	-0.011	17.764	0.015	0.015	0.000	0.000	0.000	0.000
80	A	192	TRP	0	-0.020	-0.031	20.396	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	193	LEU	0	0.021	0.016	24.130	0.009	0.009	0.000	0.000	0.000	0.000
82	A	194	VAL	0	0.002	-0.008	27.658	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	195	ILE	0	-0.003	-0.010	30.027	0.005	0.005	0.000	0.000	0.000	0.000
84	A	196	HIS	0	0.002	0.002	33.636	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	197	ILE	0	-0.040	-0.012	36.146	0.002	0.002	0.000	0.000	0.000	0.000
86	A	198	ALA	0	0.049	0.017	39.728	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	199	PRO	0	-0.039	-0.026	41.475	0.000	0.000	0.000	0.000	0.000	0.000
88	A	200	HIS	0	0.055	0.038	44.940	0.001	0.001	0.000	0.000	0.000	0.000
89	A	201	PRO	0	-0.004	-0.008	47.983	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	202	LEU	0	-0.063	-0.033	51.252	0.000	0.000	0.000	0.000	0.000	0.000
91	A	203	PHE	0	-0.042	-0.014	50.187	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	204	ASP	-1	-0.850	-0.907	49.172	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	205	ILE	0	-0.022	-0.030	44.684	0.000	0.000	0.000	0.000	0.000	0.000
94	A	206	VAL	0	0.021	0.013	47.716	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	207	GLY	0	-0.010	-0.002	45.223	0.000	0.000	0.000	0.000	0.000	0.000
96	A	208	HIS	0	0.024	-0.009	43.580	0.002	0.002	0.000	0.000	0.000	0.000
97	A	209	ASN	0	-0.020	0.000	47.235	0.002	0.002	0.000	0.000	0.000	0.000
98	A	210	LEU	0	0.041	0.027	48.191	0.000	0.000	0.000	0.000	0.000	0.000
99	A	211	GLU	-1	-0.866	-0.924	51.592	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	212	ILE	0	0.057	0.035	53.878	0.001	0.001	0.000	0.000	0.000	0.000
101	A	213	VAL	0	0.002	0.016	56.504	0.000	0.000	0.000	0.000	0.000	0.000
102	A	214	LEU	0	-0.007	-0.015	59.107	0.001	0.001	0.000	0.000	0.000	0.000
103	A	215	PRO	0	-0.035	-0.033	61.912	0.000	0.000	0.000	0.000	0.000	0.000
104	A	216	LEU	0	0.027	0.022	64.842	0.000	0.000	0.000	0.000	0.000	0.000
105	A	217	ALA	0	0.022	0.012	68.411	0.000	0.000	0.000	0.000	0.000	0.000
106	A	218	PRO	0	-0.005	-0.013	71.753	0.000	0.000	0.000	0.000	0.000	0.000
107	A	219	TRP	0	0.047	-0.002	73.831	0.000	0.000	0.000	0.000	0.000	0.000
108	A	220	GLU	-1	-0.887	-0.929	70.621	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	221	ALA	0	-0.024	0.004	70.991	0.000	0.000	0.000	0.000	0.000	0.000
110	A	222	ALA	0	-0.014	-0.002	72.574	0.000	0.000	0.000	0.000	0.000	0.000
111	A	223	LEU	0	-0.011	-0.016	76.266	0.000	0.000	0.000	0.000	0.000	0.000
112	A	224	GLY	0	0.002	0.019	73.580	0.000	0.000	0.000	0.000	0.000	0.000
113	A	225	ALA	0	0.005	-0.010	71.611	0.000	0.000	0.000	0.000	0.000	0.000
114	A	226	LYS	1	0.915	0.957	69.950	0.003	0.003	0.000	0.000	0.000	0.000
115	A	227	VAL	0	0.057	0.031	65.316	0.000	0.000	0.000	0.000	0.000	0.000
116	A	228	THR	0	-0.002	0.001	63.155	0.000	0.000	0.000	0.000	0.000	0.000
117	A	229	VAL	0	-0.039	-0.015	59.427	0.000	0.000	0.000	0.000	0.000	0.000
118	A	230	PRO	0	0.062	0.033	56.693	0.000	0.000	0.000	0.000	0.000	0.000
119	A	231	THR	0	-0.020	-0.020	54.191	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	232	LEU	0	0.054	0.023	47.926	0.001	0.001	0.000	0.000	0.000	0.000
121	A	233	LYS	1	0.892	0.952	50.356	0.004	0.004	0.000	0.000	0.000	0.000
122	A	234	GLU	-1	-0.829	-0.898	53.463	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	235	SER	0	0.002	-0.015	57.201	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	236	ILE	0	-0.020	-0.002	59.568	0.000	0.000	0.000	0.000	0.000	0.000
125	A	237	LEU	0	-0.030	0.002	62.228	0.000	0.000	0.000	0.000	0.000	0.000
126	A	238	LEU	0	0.022	0.004	63.075	0.000	0.000	0.000	0.000	0.000	0.000
127	A	239	THR	0	-0.027	-0.029	65.887	0.001	0.001	0.000	0.000	0.000	0.000
128	A	240	VAL	0	-0.016	0.002	67.603	0.000	0.000	0.000	0.000	0.000	0.000
129	A	241	PRO	0	-0.017	-0.004	69.284	0.000	0.000	0.000	0.000	0.000	0.000
130	A	242	PRO	0	0.064	0.023	72.439	0.000	0.000	0.000	0.000	0.000	0.000
131	A	243	GLY	0	-0.008	0.014	74.854	0.000	0.000	0.000	0.000	0.000	0.000
132	A	244	SER	0	-0.093	-0.061	69.208	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	245	GLN	0	0.026	0.008	68.541	0.000	0.000	0.000	0.000	0.000	0.000
134	A	246	ALA	0	0.000	-0.001	66.835	0.000	0.000	0.000	0.000	0.000	0.000
135	A	247	GLY	0	0.018	0.008	62.864	0.000	0.000	0.000	0.000	0.000	0.000
136	A	248	GLN	0	-0.010	0.000	62.637	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	249	ARG	1	0.854	0.920	55.349	0.012	0.012	0.000	0.000	0.000	0.000
138	A	250	LEU	0	0.005	0.007	61.916	0.000	0.000	0.000	0.000	0.000	0.000
139	A	251	ARG	1	0.870	0.939	56.992	0.012	0.012	0.000	0.000	0.000	0.000
140	A	252	ILE	0	0.015	0.011	58.218	0.000	0.000	0.000	0.000	0.000	0.000
141	A	253	LYS	1	0.930	0.952	57.053	0.011	0.011	0.000	0.000	0.000	0.000
142	A	254	GLY	0	-0.005	-0.002	53.930	0.001	0.001	0.000	0.000	0.000	0.000
143	A	255	LYS	1	0.789	0.899	53.319	0.005	0.005	0.000	0.000	0.000	0.000
144	A	256	GLY	0	0.027	0.026	51.413	0.001	0.001	0.000	0.000	0.000	0.000
145	A	257	LEU	0	-0.002	-0.004	44.707	0.001	0.001	0.000	0.000	0.000	0.000
146	A	258	VAL	0	0.001	0.012	45.070	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	259	SER	0	-0.044	-0.010	42.840	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	260	LYS	1	0.820	0.884	37.965	0.024	0.024	0.000	0.000	0.000	0.000
149	A	261	THR	0	0.008	-0.002	42.185	0.001	0.001	0.000	0.000	0.000	0.000
150	A	262	HIS	0	0.014	0.021	45.343	0.001	0.001	0.000	0.000	0.000	0.000
151	A	263	THR	0	-0.006	-0.011	47.076	0.001	0.001	0.000	0.000	0.000	0.000
152	A	264	GLY	0	-0.023	0.000	49.255	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	ASP	-1	-0.836	-0.946	50.885	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.006	0.014	53.245	0.000	0.000	0.000	0.000	0.000	0.000
155	A	267	PHE	0	-0.041	-0.032	54.839	0.000	0.000	0.000	0.000	0.000	0.000
156	A	268	ALA	0	0.045	0.026	57.360	0.000	0.000	0.000	0.000	0.000	0.000
157	A	269	VAL	0	-0.002	-0.020	57.986	0.000	0.000	0.000	0.000	0.000	0.000
158	A	270	ILE	0	-0.009	0.006	60.722	0.001	0.001	0.000	0.000	0.000	0.000
159	A	271	LYS	1	0.986	0.997	61.860	0.003	0.003	0.000	0.000	0.000	0.000
160	A	272	ILE	0	-0.005	0.006	64.877	0.000	0.000	0.000	0.000	0.000	0.000
161	A	273	VAL	0	-0.039	-0.023	65.648	0.000	0.000	0.000	0.000	0.000	0.000
162	A	274	MET	0	0.016	-0.001	68.791	0.000	0.000	0.000	0.000	0.000	0.000
163	A	275	PRO	0	0.013	0.019	71.062	0.000	0.000	0.000	0.000	0.000	0.000
164	A	276	THR	0	0.045	0.014	72.501	0.000	0.000	0.000	0.000	0.000	0.000
165	A	277	LYS	1	0.892	0.954	74.492	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	278	PRO	0	0.017	0.010	77.835	0.000	0.000	0.000	0.000	0.000	0.000
167	A	279	ASP	-1	-0.874	-0.965	80.522	0.001	0.001	0.000	0.000	0.000	0.000
168	A	280	GLU	-1	-0.894	-0.943	84.183	0.000	0.000	0.000	0.000	0.000	0.000
169	A	281	LYS	1	0.956	1.000	86.015	0.000	0.000	0.000	0.000	0.000	0.000
170	A	282	ALA	0	0.055	0.017	81.684	0.000	0.000	0.000	0.000	0.000	0.000
171	A	283	ARG	1	0.925	0.948	83.773	0.000	0.000	0.000	0.000	0.000	0.000
172	A	284	GLU	-1	-0.907	-0.942	84.666	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	285	LEU	0	-0.023	-0.019	84.652	0.000	0.000	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.001	-0.009	77.021	0.000	0.000	0.000	0.000	0.000	0.000
175	A	287	GLN	0	-0.037	-0.010	83.547	0.000	0.000	0.000	0.000	0.000	0.000
176	A	288	GLN	0	-0.002	-0.004	86.474	0.000	0.000	0.000	0.000	0.000	0.000
177	A	289	LEU	0	-0.003	-0.012	80.831	0.000	0.000	0.000	0.000	0.000	0.000
178	A	290	ALA	0	-0.014	-0.002	83.346	0.000	0.000	0.000	0.000	0.000	0.000
179	A	291	ALA	0	-0.009	-0.005	84.306	0.000	0.000	0.000	0.000	0.000	0.000
180	A	292	ALA	0	-0.045	-0.022	85.668	0.000	0.000	0.000	0.000	0.000	0.000
181	A	293	GLU	-1	-0.926	-0.962	81.375	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	294	ALA	0	-0.029	-0.003	82.835	0.000	0.000	0.000	0.000	0.000	0.000
183	A	295	SER	0	-0.070	-0.032	83.864	0.000	0.000	0.000	0.000	0.000	0.000
184	A	296	PHE	0	-0.005	-0.003	74.613	0.000	0.000	0.000	0.000	0.000	0.000
185	A	297	ASP	-1	-0.849	-0.941	77.592	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	298	PRO	0	-0.035	-0.014	73.879	0.000	0.000	0.000	0.000	0.000	0.000
187	A	299	ARG	1	0.899	0.945	73.032	0.005	0.005	0.000	0.000	0.000	0.000
188	A	300	LYS	1	1.036	1.037	74.230	0.007	0.007	0.000	0.000	0.000	0.000
189	A	301	THR	0	-0.061	-0.041	69.665	0.000	0.000	0.000	0.000	0.000	0.000
190	A	302	TRP	0	-0.041	-0.003	69.303	0.000	0.000	0.000	0.000	0.000	0.000

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