FMO DATABASE

FMODB ID: 2N47R

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	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	-1609452.482553
FMO2-HF: Nuclear repulsion	1538496.385163
FMO2-HF: Total energy	-70956.09739
FMO2-MP2: Total energy	-71167.792891

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.
1.957	3.845	0.011	-0.911	-0.987	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 : -0.017 / q_NPA : -0.022

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	0.901	0.951	3.891	-1.450	-0.148	-0.014	-0.761	-0.527	0.001
4	A	116	GLY	0	0.024	0.026	7.239	0.288	0.288	0.000	0.000	0.000	0.000
5	A	117	HIS	0	0.003	-0.006	10.903	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	118	ASP	-1	-0.813	-0.911	14.121	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	119	LEU	0	-0.011	-0.004	17.525	0.023	0.023	0.000	0.000	0.000	0.000
8	A	120	GLU	-1	-0.808	-0.872	21.068	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	121	ILE	0	-0.036	-0.033	24.537	0.011	0.011	0.000	0.000	0.000	0.000
10	A	122	GLU	-1	-0.837	-0.896	27.365	0.005	0.005	0.000	0.000	0.000	0.000
11	A	123	VAL	0	-0.061	-0.043	30.363	0.005	0.005	0.000	0.000	0.000	0.000
12	A	124	ALA	0	0.050	0.034	33.056	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	125	VAL	0	-0.029	-0.006	36.585	0.001	0.001	0.000	0.000	0.000	0.000
14	A	126	PHE	0	0.040	0.031	39.155	0.000	0.000	0.000	0.000	0.000	0.000
15	A	127	LEU	0	0.038	0.015	42.955	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	128	GLU	-1	-0.875	-0.968	44.797	0.000	0.000	0.000	0.000	0.000	0.000
17	A	129	GLU	-1	-0.826	-0.888	40.822	0.005	0.005	0.000	0.000	0.000	0.000
18	A	130	THR	0	-0.022	-0.008	41.079	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	131	LEU	0	-0.059	-0.032	42.614	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	132	ALA	0	-0.025	-0.008	43.825	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	133	GLU	-1	-0.859	-0.900	37.826	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	134	GLN	0	0.002	-0.003	38.145	0.001	0.001	0.000	0.000	0.000	0.000
23	A	135	THR	0	-0.038	-0.027	35.890	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	136	ARG	1	0.788	0.872	34.204	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	137	THR	0	0.021	-0.014	32.666	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	138	ILE	0	0.008	0.027	28.787	0.001	0.001	0.000	0.000	0.000	0.000
27	A	139	SER	0	0.039	0.009	29.587	0.001	0.001	0.000	0.000	0.000	0.000
28	A	140	TYR	0	-0.031	-0.028	21.789	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	141	ASN	0	0.027	-0.006	24.694	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	142	LEU	0	-0.044	-0.023	17.315	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	143	PRO	0	0.031	-0.002	18.208	0.016	0.016	0.000	0.000	0.000	0.000
32	A	144	VAL	0	0.002	0.001	16.577	0.019	0.019	0.000	0.000	0.000	0.000
33	A	145	TYR	0	-0.008	-0.004	13.685	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	146	ASN	0	0.133	0.067	14.173	0.083	0.083	0.000	0.000	0.000	0.000
35	A	147	VAL	0	0.007	0.019	8.901	0.021	0.021	0.000	0.000	0.000	0.000
36	A	148	PHE	0	-0.148	-0.097	11.418	0.018	0.018	0.000	0.000	0.000	0.000
37	A	149	GLY	0	0.080	0.048	11.538	0.057	0.057	0.000	0.000	0.000	0.000
38	A	150	MET	0	-0.083	-0.042	13.563	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	151	ILE	0	-0.018	-0.022	16.517	0.037	0.037	0.000	0.000	0.000	0.000
40	A	152	GLU	-1	-0.950	-0.972	18.399	0.287	0.287	0.000	0.000	0.000	0.000
41	A	153	SER	0	0.011	0.017	20.750	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	154	GLU	-1	-0.887	-0.948	22.124	0.102	0.102	0.000	0.000	0.000	0.000
43	A	155	THR	0	-0.019	0.010	20.392	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	156	PRO	0	0.015	0.020	22.537	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	157	LYS	1	0.853	0.939	19.091	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	158	THR	0	0.014	-0.006	25.584	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	159	LEU	0	-0.060	-0.003	25.601	0.000	0.000	0.000	0.000	0.000	0.000
48	A	160	ASN	0	-0.036	-0.020	28.399	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	161	VAL	0	0.018	0.010	28.722	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	162	LYS	1	0.858	0.907	31.720	0.010	0.010	0.000	0.000	0.000	0.000
51	A	163	ILE	0	0.001	0.008	33.592	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	164	PRO	0	0.018	-0.010	34.209	0.001	0.001	0.000	0.000	0.000	0.000
53	A	165	ALA	0	0.060	0.042	37.439	0.001	0.001	0.000	0.000	0.000	0.000
54	A	166	GLY	0	0.047	0.027	40.668	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	167	VAL	0	-0.115	-0.039	35.539	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	168	VAL	0	0.030	0.000	37.022	0.001	0.001	0.000	0.000	0.000	0.000
57	A	169	ASP	-1	-0.822	-0.913	36.528	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	170	GLY	0	0.058	0.033	33.670	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	171	GLN	0	-0.060	-0.029	32.133	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	172	ARG	1	0.837	0.900	25.683	0.032	0.032	0.000	0.000	0.000	0.000
61	A	173	ILE	0	-0.049	-0.016	27.392	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	174	ARG	1	0.811	0.903	18.147	0.129	0.129	0.000	0.000	0.000	0.000
63	A	175	LEU	0	-0.007	-0.008	22.529	0.001	0.001	0.000	0.000	0.000	0.000
64	A	176	LYS	1	0.938	0.965	16.557	0.159	0.159	0.000	0.000	0.000	0.000
65	A	177	GLY	0	-0.024	-0.009	15.226	0.012	0.012	0.000	0.000	0.000	0.000
66	A	178	GLN	0	-0.009	-0.013	15.929	0.041	0.041	0.000	0.000	0.000	0.000
67	A	179	GLY	0	0.040	0.040	16.345	0.003	0.003	0.000	0.000	0.000	0.000
68	A	180	THR	0	-0.013	-0.012	12.110	0.003	0.003	0.000	0.000	0.000	0.000
69	A	181	PRO	0	0.024	-0.002	11.234	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	182	GLY	0	0.070	0.041	7.405	0.009	0.009	0.000	0.000	0.000	0.000
71	A	183	GLU	-1	-0.980	-0.981	8.083	0.722	0.722	0.000	0.000	0.000	0.000
72	A	184	ASN	0	-0.014	-0.029	6.789	0.485	0.485	0.000	0.000	0.000	0.000
73	A	185	GLY	0	-0.013	-0.002	3.291	2.549	2.831	0.023	-0.085	-0.219	0.000
74	A	186	GLY	0	0.007	0.010	4.023	-1.278	-0.974	0.002	-0.065	-0.241	0.000
75	A	187	PRO	0	-0.064	-0.023	5.537	0.336	0.336	0.000	0.000	0.000	0.000
76	A	188	ASN	0	0.037	0.011	9.174	0.004	0.004	0.000	0.000	0.000	0.000
77	A	189	GLY	0	-0.039	-0.016	11.722	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	190	ASP	-1	-0.801	-0.883	14.121	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	191	LEU	0	-0.030	-0.005	17.768	0.014	0.014	0.000	0.000	0.000	0.000
80	A	192	TRP	0	-0.029	-0.041	19.947	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	193	LEU	0	0.016	0.016	24.132	0.009	0.009	0.000	0.000	0.000	0.000
82	A	194	VAL	0	-0.012	-0.014	27.563	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	195	ILE	0	-0.010	-0.012	30.027	0.005	0.005	0.000	0.000	0.000	0.000
84	A	196	HIS	0	-0.078	-0.053	33.636	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	197	ILE	0	-0.047	-0.006	36.146	0.002	0.002	0.000	0.000	0.000	0.000
86	A	198	ALA	0	0.042	0.020	39.728	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	199	PRO	0	-0.028	-0.028	41.475	0.000	0.000	0.000	0.000	0.000	0.000
88	A	200	HIS	0	0.028	0.026	44.940	0.001	0.001	0.000	0.000	0.000	0.000
89	A	201	PRO	0	-0.001	-0.007	47.983	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	202	LEU	0	-0.057	-0.030	51.252	0.000	0.000	0.000	0.000	0.000	0.000
91	A	203	PHE	0	-0.035	-0.014	50.255	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	204	ASP	-1	-0.852	-0.906	49.186	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	205	ILE	0	-0.035	-0.040	44.650	0.000	0.000	0.000	0.000	0.000	0.000
94	A	206	VAL	0	0.027	0.017	47.716	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	207	GLY	0	-0.008	-0.002	45.294	0.000	0.000	0.000	0.000	0.000	0.000
96	A	208	HIS	0	0.026	-0.007	43.631	0.001	0.001	0.000	0.000	0.000	0.000
97	A	209	ASN	0	-0.022	-0.009	47.304	0.001	0.001	0.000	0.000	0.000	0.000
98	A	210	LEU	0	0.049	0.032	48.282	0.000	0.000	0.000	0.000	0.000	0.000
99	A	211	GLU	-1	-0.826	-0.882	51.592	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	212	ILE	0	0.063	0.033	53.878	0.001	0.001	0.000	0.000	0.000	0.000
101	A	213	VAL	0	-0.007	0.012	56.504	0.000	0.000	0.000	0.000	0.000	0.000
102	A	214	LEU	0	-0.001	-0.014	59.107	0.001	0.001	0.000	0.000	0.000	0.000
103	A	215	PRO	0	-0.043	-0.021	61.931	0.000	0.000	0.000	0.000	0.000	0.000
104	A	216	LEU	0	0.035	0.017	64.842	0.000	0.000	0.000	0.000	0.000	0.000
105	A	217	ALA	0	0.023	0.011	68.411	0.000	0.000	0.000	0.000	0.000	0.000
106	A	218	PRO	0	0.003	-0.009	71.753	0.000	0.000	0.000	0.000	0.000	0.000
107	A	219	TRP	0	0.046	-0.002	73.831	0.000	0.000	0.000	0.000	0.000	0.000
108	A	220	GLU	-1	-0.886	-0.930	70.646	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	221	ALA	0	-0.029	0.001	70.947	0.000	0.000	0.000	0.000	0.000	0.000
110	A	222	ALA	0	-0.009	-0.002	72.574	0.000	0.000	0.000	0.000	0.000	0.000
111	A	223	LEU	0	-0.009	-0.014	76.266	0.000	0.000	0.000	0.000	0.000	0.000
112	A	224	GLY	0	0.001	0.019	73.580	0.000	0.000	0.000	0.000	0.000	0.000
113	A	225	ALA	0	0.010	-0.009	71.686	0.000	0.000	0.000	0.000	0.000	0.000
114	A	226	LYS	1	0.902	0.954	69.949	0.003	0.003	0.000	0.000	0.000	0.000
115	A	227	VAL	0	0.056	0.028	65.596	0.000	0.000	0.000	0.000	0.000	0.000
116	A	228	THR	0	-0.012	-0.004	63.152	0.000	0.000	0.000	0.000	0.000	0.000
117	A	229	VAL	0	-0.015	-0.002	59.474	0.000	0.000	0.000	0.000	0.000	0.000
118	A	230	PRO	0	0.049	0.035	56.725	0.000	0.000	0.000	0.000	0.000	0.000
119	A	231	THR	0	-0.019	-0.038	54.437	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	232	LEU	0	0.059	0.037	48.213	0.001	0.001	0.000	0.000	0.000	0.000
121	A	233	LYS	1	0.852	0.922	50.833	0.003	0.003	0.000	0.000	0.000	0.000
122	A	234	GLU	-1	-0.801	-0.877	53.466	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	235	SER	0	0.005	-0.013	57.203	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	236	ILE	0	-0.030	-0.016	59.397	0.000	0.000	0.000	0.000	0.000	0.000
125	A	237	LEU	0	-0.029	0.008	62.232	0.000	0.000	0.000	0.000	0.000	0.000
126	A	238	LEU	0	0.023	0.004	62.872	0.000	0.000	0.000	0.000	0.000	0.000
127	A	239	THR	0	-0.021	-0.025	65.892	0.000	0.000	0.000	0.000	0.000	0.000
128	A	240	VAL	0	-0.016	-0.003	67.508	0.000	0.000	0.000	0.000	0.000	0.000
129	A	241	PRO	0	-0.010	0.000	69.327	0.000	0.000	0.000	0.000	0.000	0.000
130	A	242	PRO	0	0.060	0.019	72.439	0.000	0.000	0.000	0.000	0.000	0.000
131	A	243	GLY	0	-0.001	0.019	74.855	0.000	0.000	0.000	0.000	0.000	0.000
132	A	244	SER	0	-0.065	-0.033	69.239	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	245	GLN	0	-0.015	-0.024	68.658	0.000	0.000	0.000	0.000	0.000	0.000
134	A	246	ALA	0	-0.002	-0.003	66.891	0.000	0.000	0.000	0.000	0.000	0.000
135	A	247	GLY	0	0.016	0.009	62.864	0.000	0.000	0.000	0.000	0.000	0.000
136	A	248	GLN	0	-0.024	-0.003	62.637	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	249	ARG	1	0.804	0.871	55.176	0.011	0.011	0.000	0.000	0.000	0.000
138	A	250	LEU	0	-0.001	0.009	61.938	0.000	0.000	0.000	0.000	0.000	0.000
139	A	251	ARG	1	0.810	0.885	56.757	0.011	0.011	0.000	0.000	0.000	0.000
140	A	252	ILE	0	0.000	-0.001	58.322	0.000	0.000	0.000	0.000	0.000	0.000
141	A	253	LYS	1	0.953	0.959	57.153	0.010	0.010	0.000	0.000	0.000	0.000
142	A	254	GLY	0	-0.010	-0.007	53.951	0.001	0.001	0.000	0.000	0.000	0.000
143	A	255	LYS	1	0.825	0.920	53.328	0.005	0.005	0.000	0.000	0.000	0.000
144	A	256	GLY	0	0.017	0.023	51.421	0.000	0.000	0.000	0.000	0.000	0.000
145	A	257	LEU	0	0.006	0.001	44.369	0.001	0.001	0.000	0.000	0.000	0.000
146	A	258	VAL	0	-0.007	0.002	45.533	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	259	SER	0	-0.055	-0.015	42.971	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	260	LYS	1	0.842	0.893	37.873	0.023	0.023	0.000	0.000	0.000	0.000
149	A	261	THR	0	0.014	0.001	42.248	0.001	0.001	0.000	0.000	0.000	0.000
150	A	262	HIS	0	0.005	0.019	45.405	0.001	0.001	0.000	0.000	0.000	0.000
151	A	263	THR	0	-0.004	-0.005	47.141	0.001	0.001	0.000	0.000	0.000	0.000
152	A	264	GLY	0	-0.001	0.005	49.317	0.000	0.000	0.000	0.000	0.000	0.000
153	A	265	ASP	-1	-0.808	-0.883	50.953	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	266	LEU	0	0.011	0.014	53.273	0.000	0.000	0.000	0.000	0.000	0.000
155	A	267	PHE	0	-0.034	-0.030	54.731	0.000	0.000	0.000	0.000	0.000	0.000
156	A	268	ALA	0	0.047	0.027	57.360	0.000	0.000	0.000	0.000	0.000	0.000
157	A	269	VAL	0	-0.007	-0.017	57.780	0.000	0.000	0.000	0.000	0.000	0.000
158	A	270	ILE	0	0.007	0.010	60.722	0.001	0.001	0.000	0.000	0.000	0.000
159	A	271	LYS	1	0.986	0.998	61.900	0.003	0.003	0.000	0.000	0.000	0.000
160	A	272	ILE	0	-0.007	0.006	64.877	0.000	0.000	0.000	0.000	0.000	0.000
161	A	273	VAL	0	-0.040	-0.025	65.663	0.000	0.000	0.000	0.000	0.000	0.000
162	A	274	MET	0	0.011	0.003	68.791	0.000	0.000	0.000	0.000	0.000	0.000
163	A	275	PRO	0	0.008	0.017	71.062	0.000	0.000	0.000	0.000	0.000	0.000
164	A	276	THR	0	0.037	0.004	72.391	0.000	0.000	0.000	0.000	0.000	0.000
165	A	277	LYS	1	0.887	0.945	74.492	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	278	PRO	0	0.017	0.013	77.835	0.000	0.000	0.000	0.000	0.000	0.000
167	A	279	ASP	-1	-0.859	-0.946	80.522	0.000	0.000	0.000	0.000	0.000	0.000
168	A	280	GLU	-1	-0.888	-0.947	84.183	0.000	0.000	0.000	0.000	0.000	0.000
169	A	281	LYS	1	0.948	0.992	86.078	0.000	0.000	0.000	0.000	0.000	0.000
170	A	282	ALA	0	0.062	0.023	81.644	0.000	0.000	0.000	0.000	0.000	0.000
171	A	283	ARG	1	0.932	0.960	83.773	0.000	0.000	0.000	0.000	0.000	0.000
172	A	284	GLU	-1	-0.897	-0.946	84.666	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	285	LEU	0	-0.023	-0.010	84.455	0.000	0.000	0.000	0.000	0.000	0.000
174	A	286	TRP	0	0.001	-0.014	76.932	0.000	0.000	0.000	0.000	0.000	0.000
175	A	287	GLN	0	-0.050	-0.022	83.547	0.000	0.000	0.000	0.000	0.000	0.000
176	A	288	GLN	0	-0.002	-0.001	86.474	0.000	0.000	0.000	0.000	0.000	0.000
177	A	289	LEU	0	-0.014	-0.016	81.019	0.000	0.000	0.000	0.000	0.000	0.000
178	A	290	ALA	0	-0.009	0.000	83.346	0.000	0.000	0.000	0.000	0.000	0.000
179	A	291	ALA	0	-0.008	-0.006	84.306	0.000	0.000	0.000	0.000	0.000	0.000
180	A	292	ALA	0	-0.038	-0.018	85.726	0.000	0.000	0.000	0.000	0.000	0.000
181	A	293	GLU	-1	-0.921	-0.961	81.473	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	294	ALA	0	-0.033	-0.001	82.835	0.000	0.000	0.000	0.000	0.000	0.000
183	A	295	SER	0	-0.077	-0.034	83.886	0.000	0.000	0.000	0.000	0.000	0.000
184	A	296	PHE	0	0.011	0.003	74.475	0.000	0.000	0.000	0.000	0.000	0.000
185	A	297	ASP	-1	-0.823	-0.917	78.010	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	298	PRO	0	-0.003	-0.003	73.866	0.000	0.000	0.000	0.000	0.000	0.000
187	A	299	ARG	1	0.917	0.966	73.217	0.005	0.005	0.000	0.000	0.000	0.000
188	A	300	LYS	1	0.956	0.981	74.407	0.006	0.006	0.000	0.000	0.000	0.000
189	A	301	THR	0	-0.046	-0.035	69.696	0.000	0.000	0.000	0.000	0.000	0.000
190	A	302	TRP	0	-0.068	-0.017	69.468	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)