FMO DATABASE

FMODB ID: 52LVZ

Calculation Name: 5ILA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ILA

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FL12

Base Structure: X-ray

Registration Date: 2023-09-20

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2094320.302565
FMO2-HF: Nuclear repulsion	2018796.193918
FMO2-HF: Total energy	-75524.108648
FMO2-MP2: Total energy	-75745.438536

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:124:SER)

Summations of interaction energy for fragment #1(A:124:SER)

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.
-10.722	-3.453	2.93	-3.549	-6.652	0.007

Interaction energy analysis for fragmet #1(A:124:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.010

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	126	ASP	-1	-0.846	-0.915	3.264	-2.368	-0.008	0.011	-1.074	-1.297	0.001
4	A	127	ALA	0	0.027	0.035	2.991	0.426	0.999	0.091	-0.175	-0.490	0.000
5	A	128	VAL	0	-0.017	0.005	4.651	0.755	0.897	-0.001	-0.030	-0.111	0.000
6	A	129	VAL	0	-0.006	0.005	6.868	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	130	LYS	1	0.823	0.926	10.457	0.011	0.011	0.000	0.000	0.000	0.000
8	A	131	VAL	0	0.000	-0.002	13.955	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	132	PHE	0	-0.019	-0.015	16.479	0.006	0.006	0.000	0.000	0.000	0.000
10	A	133	CYS	0	0.023	0.016	20.158	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	134	VAL	0	-0.035	-0.008	23.068	0.001	0.001	0.000	0.000	0.000	0.000
12	A	135	HIS	0	0.055	0.032	25.903	0.002	0.002	0.000	0.000	0.000	0.000
13	A	136	THR	0	-0.017	-0.020	27.775	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	137	GLU	-1	-0.748	-0.818	30.951	0.039	0.039	0.000	0.000	0.000	0.000
15	A	138	PRO	0	0.088	0.041	31.203	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	139	ASN	0	0.016	0.013	34.035	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	140	PHE	0	-0.003	-0.018	37.038	0.000	0.000	0.000	0.000	0.000	0.000
18	A	141	SER	0	0.006	0.006	38.490	0.000	0.000	0.000	0.000	0.000	0.000
19	A	142	LEU	0	0.046	0.018	39.979	0.000	0.000	0.000	0.000	0.000	0.000
20	A	143	PRO	0	-0.011	-0.009	43.807	0.000	0.000	0.000	0.000	0.000	0.000
21	A	144	TRP	0	0.034	0.024	45.747	0.000	0.000	0.000	0.000	0.000	0.000
22	A	145	GLN	0	-0.050	-0.023	42.201	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	146	ARG	1	0.977	0.978	38.616	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	147	LYS	1	0.854	0.934	35.980	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	148	ARG	1	0.822	0.893	33.406	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	149	GLN	0	0.010	-0.003	31.668	0.001	0.001	0.000	0.000	0.000	0.000
27	A	150	TYR	0	-0.059	-0.049	27.602	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	151	SER	0	0.003	0.006	24.498	0.000	0.000	0.000	0.000	0.000	0.000
29	A	152	SER	0	-0.007	-0.007	23.900	0.002	0.002	0.000	0.000	0.000	0.000
30	A	153	GLY	0	0.007	-0.011	20.062	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	154	SER	0	-0.019	0.002	16.845	0.001	0.001	0.000	0.000	0.000	0.000
32	A	155	SER	0	-0.017	-0.005	11.764	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	156	GLY	0	0.074	0.048	11.304	0.006	0.006	0.000	0.000	0.000	0.000
34	A	157	PHE	0	-0.042	-0.027	6.159	0.061	0.061	0.000	0.000	0.000	0.000
35	A	158	ILE	0	0.024	0.023	6.652	0.042	0.042	0.000	0.000	0.000	0.000
36	A	159	ILE	0	0.005	-0.005	6.171	0.213	0.213	0.000	0.000	0.000	0.000
37	A	160	GLY	0	0.031	0.005	8.561	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	161	GLY	0	0.008	0.000	10.919	0.028	0.028	0.000	0.000	0.000	0.000
39	A	162	ARG	1	0.791	0.894	13.201	0.090	0.090	0.000	0.000	0.000	0.000
40	A	163	ARG	1	0.862	0.929	12.347	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	164	VAL	0	0.001	-0.005	10.437	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	165	LEU	0	0.006	0.024	10.747	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	166	THR	0	-0.007	-0.032	11.898	0.009	0.009	0.000	0.000	0.000	0.000
44	A	167	ASN	0	-0.024	-0.015	14.416	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	168	ALA	0	0.012	0.020	17.545	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	169	HIS	1	0.930	0.929	20.099	-0.109	-0.109	0.000	0.000	0.000	0.000
47	A	170	SER	0	-0.081	-0.055	19.500	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	171	VAL	0	-0.077	-0.049	19.079	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	172	GLU	-1	-0.881	-0.922	22.202	0.056	0.056	0.000	0.000	0.000	0.000
50	A	173	HIS	0	-0.064	-0.029	25.572	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	174	HIS	0	0.029	0.007	27.726	0.000	0.000	0.000	0.000	0.000	0.000
52	A	175	THR	0	-0.068	-0.030	27.010	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	176	GLN	0	0.037	0.026	24.982	0.000	0.000	0.000	0.000	0.000	0.000
54	A	177	VAL	0	0.039	0.013	19.418	0.001	0.001	0.000	0.000	0.000	0.000
55	A	178	LYS	1	0.870	0.922	19.520	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	179	LEU	0	0.010	0.014	13.423	0.015	0.015	0.000	0.000	0.000	0.000
57	A	180	LYS	1	0.799	0.924	14.543	0.007	0.007	0.000	0.000	0.000	0.000
58	A	181	LYS	1	0.889	0.948	10.487	0.298	0.298	0.000	0.000	0.000	0.000
59	A	182	ARG	1	0.855	0.907	6.199	0.220	0.220	0.000	0.000	0.000	0.000
60	A	183	GLY	0	-0.038	-0.027	11.272	0.056	0.056	0.000	0.000	0.000	0.000
61	A	184	SER	0	0.034	0.019	13.470	0.019	0.019	0.000	0.000	0.000	0.000
62	A	185	ASP	-1	-0.914	-0.955	16.373	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	186	THR	0	0.024	0.016	17.703	0.004	0.004	0.000	0.000	0.000	0.000
64	A	187	LYS	1	0.776	0.886	17.336	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	188	TYR	0	0.055	0.034	15.822	0.000	0.000	0.000	0.000	0.000	0.000
66	A	189	LEU	0	-0.044	-0.027	18.919	0.010	0.010	0.000	0.000	0.000	0.000
67	A	190	ALA	0	0.001	0.001	17.540	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	191	THR	0	-0.054	-0.022	19.317	0.003	0.003	0.000	0.000	0.000	0.000
69	A	192	VAL	0	0.018	-0.004	19.559	0.004	0.004	0.000	0.000	0.000	0.000
70	A	193	LEU	0	-0.064	-0.022	17.670	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	194	ALA	0	0.012	0.001	20.413	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	195	ILE	0	-0.009	-0.009	20.553	0.011	0.011	0.000	0.000	0.000	0.000
73	A	196	GLY	0	-0.010	0.009	21.851	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	197	THR	0	-0.036	-0.054	23.153	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	198	GLU	-1	-0.881	-0.918	24.985	0.053	0.053	0.000	0.000	0.000	0.000
76	A	199	CYS	0	-0.048	-0.019	20.534	0.007	0.007	0.000	0.000	0.000	0.000
77	A	200	ASP	-1	-0.731	-0.842	20.451	0.108	0.108	0.000	0.000	0.000	0.000
78	A	201	ILE	0	-0.017	-0.013	15.919	0.023	0.023	0.000	0.000	0.000	0.000
79	A	202	ALA	0	0.023	0.003	17.172	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	203	LEU	0	-0.020	0.001	14.640	0.034	0.034	0.000	0.000	0.000	0.000
81	A	204	LEU	0	-0.006	-0.003	15.278	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	205	THR	0	0.035	-0.012	15.386	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	206	VAL	0	0.007	0.001	15.519	0.005	0.005	0.000	0.000	0.000	0.000
84	A	207	THR	0	0.004	0.000	17.696	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	208	ASP	-1	-0.862	-0.934	18.540	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	209	ASP	-1	-0.759	-0.878	17.433	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	210	GLU	-1	-0.880	-0.930	16.076	-0.117	-0.117	0.000	0.000	0.000	0.000
88	A	211	PHE	0	-0.051	-0.030	12.005	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	212	TRP	0	-0.062	-0.038	10.943	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	213	GLU	-1	-0.926	-0.953	11.508	-0.226	-0.226	0.000	0.000	0.000	0.000
91	A	214	GLY	0	-0.037	-0.027	11.376	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	215	VAL	0	-0.047	-0.016	6.083	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	216	SER	0	-0.013	0.006	5.206	0.283	0.283	0.000	0.000	0.000	0.000
94	A	217	PRO	0	-0.025	-0.012	4.183	-1.177	-0.944	-0.001	-0.047	-0.185	0.000
95	A	218	VAL	0	-0.026	-0.015	2.644	-2.837	-0.797	1.134	-1.072	-2.102	0.005
96	A	219	GLU	-1	-0.895	-0.936	3.681	-1.369	-1.247	0.017	0.030	-0.170	0.000
97	A	220	PHE	0	-0.029	-0.027	5.789	0.322	0.322	0.000	0.000	0.000	0.000
98	A	221	GLY	0	0.007	-0.009	8.422	-0.201	-0.201	0.000	0.000	0.000	0.000
99	A	222	ASP	-1	-0.881	-0.940	10.316	-0.093	-0.093	0.000	0.000	0.000	0.000
100	A	223	LEU	0	-0.034	-0.012	13.176	0.025	0.025	0.000	0.000	0.000	0.000
101	A	224	PRO	0	-0.020	0.002	14.111	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	225	ALA	0	-0.004	-0.008	15.946	0.011	0.011	0.000	0.000	0.000	0.000
103	A	226	LEU	0	-0.006	-0.024	18.666	0.003	0.003	0.000	0.000	0.000	0.000
104	A	227	GLN	0	-0.045	-0.041	20.379	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	228	ASP	-1	-0.820	-0.884	15.120	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	229	ALA	0	-0.015	-0.012	14.444	0.016	0.016	0.000	0.000	0.000	0.000
107	A	230	VAL	0	-0.013	-0.007	11.213	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	231	THR	0	-0.058	-0.043	7.718	0.035	0.035	0.000	0.000	0.000	0.000
109	A	232	VAL	0	0.023	0.023	8.454	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	233	VAL	0	-0.026	-0.014	5.268	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	234	GLY	0	0.020	-0.002	8.501	0.043	0.043	0.000	0.000	0.000	0.000
112	A	235	TYR	0	-0.032	-0.035	9.914	0.018	0.018	0.000	0.000	0.000	0.000
113	A	236	PRO	0	0.058	0.039	14.010	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	237	ILE	0	0.008	-0.013	17.213	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	238	GLY	0	0.012	0.007	20.472	0.000	0.000	0.000	0.000	0.000	0.000
116	A	239	GLY	0	-0.005	0.006	19.892	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	240	ASP	-1	-0.759	-0.905	17.173	0.023	0.023	0.000	0.000	0.000	0.000
118	A	241	THR	0	-0.030	-0.005	14.797	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	242	ILE	0	-0.029	-0.024	8.208	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	243	SER	0	-0.041	-0.012	11.861	0.019	0.019	0.000	0.000	0.000	0.000
121	A	244	VAL	0	0.025	-0.006	8.195	0.029	0.029	0.000	0.000	0.000	0.000
122	A	245	THR	0	-0.039	-0.018	10.587	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	246	SER	0	0.003	0.007	12.076	0.003	0.003	0.000	0.000	0.000	0.000
124	A	247	GLY	0	0.039	0.024	13.236	0.013	0.013	0.000	0.000	0.000	0.000
125	A	248	VAL	0	-0.041	-0.019	15.084	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	249	VAL	0	-0.004	0.000	15.869	0.013	0.013	0.000	0.000	0.000	0.000
127	A	250	SER	0	0.022	0.020	18.309	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	251	ARG	1	0.771	0.858	21.178	-0.060	-0.060	0.000	0.000	0.000	0.000
129	A	252	MET	0	-0.007	0.002	20.256	0.006	0.006	0.000	0.000	0.000	0.000
130	A	253	GLU	-1	-0.853	-0.902	22.193	0.054	0.054	0.000	0.000	0.000	0.000
131	A	254	ILE	0	-0.006	-0.004	23.004	0.007	0.007	0.000	0.000	0.000	0.000
132	A	255	LEU	0	0.032	0.038	25.236	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	256	SER	0	0.008	-0.014	27.193	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	257	TYR	0	-0.040	-0.035	25.598	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	258	VAL	0	-0.014	-0.021	31.964	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	259	HIS	0	0.008	0.008	30.968	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	260	GLY	0	0.001	0.008	33.843	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	261	SER	0	-0.028	-0.009	28.935	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	262	THR	0	-0.028	-0.022	26.911	0.002	0.002	0.000	0.000	0.000	0.000
140	A	263	GLU	-1	-0.822	-0.891	22.120	0.062	0.062	0.000	0.000	0.000	0.000
141	A	264	LEU	0	-0.018	-0.004	17.451	0.000	0.000	0.000	0.000	0.000	0.000
142	A	265	LEU	0	0.007	-0.001	20.286	0.012	0.012	0.000	0.000	0.000	0.000
143	A	266	GLY	0	0.022	-0.011	19.685	0.013	0.013	0.000	0.000	0.000	0.000
144	A	267	LEU	0	-0.009	-0.001	15.164	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	268	GLN	0	0.022	0.017	18.798	0.010	0.010	0.000	0.000	0.000	0.000
146	A	269	ILE	0	-0.015	-0.009	14.738	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	270	ASP	-1	-0.878	-0.930	18.639	0.051	0.051	0.000	0.000	0.000	0.000
148	A	271	ALA	0	0.049	0.019	16.887	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	272	ALA	0	0.028	0.016	18.854	0.006	0.006	0.000	0.000	0.000	0.000
150	A	273	ILE	0	-0.060	-0.016	15.071	0.009	0.009	0.000	0.000	0.000	0.000
151	A	274	ASN	0	0.015	0.001	17.125	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	275	SER	0	0.039	0.006	17.524	0.011	0.011	0.000	0.000	0.000	0.000
153	A	276	GLY	0	-0.024	-0.009	17.914	0.006	0.006	0.000	0.000	0.000	0.000
154	A	277	ASN	0	-0.028	-0.001	12.250	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	278	SER	0	0.048	0.026	13.641	0.036	0.036	0.000	0.000	0.000	0.000
156	A	279	GLY	0	-0.047	-0.003	14.153	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	280	GLY	0	0.045	0.013	10.347	0.038	0.038	0.000	0.000	0.000	0.000
158	A	281	PRO	0	-0.028	0.002	5.699	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	282	ALA	0	0.022	0.008	8.111	-0.185	-0.185	0.000	0.000	0.000	0.000
160	A	283	PHE	0	-0.019	-0.023	2.617	-2.929	-1.529	1.679	-1.054	-2.025	0.002
161	A	284	ASN	0	0.073	0.030	7.037	-0.120	-0.120	0.000	0.000	0.000	0.000
162	A	285	ASP	-1	-0.782	-0.902	8.160	-0.477	-0.477	0.000	0.000	0.000	0.000
163	A	286	LYS	1	0.792	0.914	8.994	0.141	0.141	0.000	0.000	0.000	0.000
164	A	287	GLY	0	0.000	0.009	4.906	-0.262	-0.262	0.000	0.000	0.000	0.000
165	A	288	LYS	1	0.801	0.904	3.728	-0.495	-0.150	0.001	-0.126	-0.220	-0.001
166	A	289	CYS	0	-0.062	-0.022	5.060	-0.158	-0.104	-0.001	-0.001	-0.052	0.000
167	A	290	VAL	0	0.008	-0.011	6.411	-0.217	-0.217	0.000	0.000	0.000	0.000
168	A	291	GLY	0	0.048	0.001	9.577	-0.089	-0.089	0.000	0.000	0.000	0.000
169	A	292	ILE	0	-0.053	-0.001	9.965	0.148	0.148	0.000	0.000	0.000	0.000
170	A	293	ALA	0	0.033	0.018	12.055	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	294	PHE	0	-0.019	-0.026	13.699	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	295	GLN	0	0.021	0.008	17.385	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	296	SER	0	-0.021	-0.021	20.210	0.000	0.000	0.000	0.000	0.000	0.000
174	A	297	LEU	0	0.006	0.005	23.499	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	298	LYS	1	0.927	0.959	25.912	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	299	HIS	0	-0.046	-0.011	26.133	0.001	0.001	0.000	0.000	0.000	0.000
177	A	300	GLU	-1	-0.861	-0.924	25.588	0.065	0.065	0.000	0.000	0.000	0.000
178	A	301	ASP	-1	-0.923	-0.973	22.600	0.072	0.072	0.000	0.000	0.000	0.000
179	A	302	ALA	0	-0.008	-0.017	24.574	0.002	0.002	0.000	0.000	0.000	0.000
180	A	303	GLU	-1	-0.893	-0.944	26.113	0.041	0.041	0.000	0.000	0.000	0.000
181	A	304	ASN	0	-0.128	-0.057	22.598	0.001	0.001	0.000	0.000	0.000	0.000
182	A	305	ILE	0	0.000	0.012	22.135	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	306	GLY	0	0.025	0.041	18.841	0.003	0.003	0.000	0.000	0.000	0.000
184	A	307	TYR	0	-0.028	-0.019	18.637	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	308	VAL	0	-0.001	-0.010	13.023	0.021	0.021	0.000	0.000	0.000	0.000
186	A	309	ILE	0	0.007	0.016	15.408	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	310	PRO	0	0.007	0.016	14.361	0.053	0.053	0.000	0.000	0.000	0.000
188	A	311	THR	0	0.059	0.006	11.592	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	312	PRO	0	-0.001	0.010	14.261	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	313	VAL	0	0.045	0.026	18.043	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	314	ILE	0	-0.027	-0.003	12.051	0.002	0.002	0.000	0.000	0.000	0.000
192	A	315	VAL	0	-0.014	-0.006	15.161	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	316	HIS	0	-0.014	-0.023	17.245	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	317	PHE	0	0.004	0.006	17.419	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	318	ILE	0	-0.031	-0.019	14.188	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	319	GLN	0	0.036	0.013	18.783	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	320	ASP	-1	-0.860	-0.925	21.587	0.044	0.044	0.000	0.000	0.000	0.000
198	A	321	TYR	0	-0.061	-0.018	19.886	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	322	GLU	-1	-0.874	-0.917	19.261	0.051	0.051	0.000	0.000	0.000	0.000
200	A	323	LYS	1	0.756	0.882	23.368	-0.058	-0.058	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:124:SER)