FMO DATABASE

FMODB ID: K91L3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2094150.243343
FMO2-HF: Nuclear repulsion	2018627.548846
FMO2-HF: Total energy	-75522.694497
FMO2-MP2: Total energy	-75744.059526

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.
-11.28	-6.013	4.121	-3.016	-6.375	0.003

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 : 0.036 / q_NPA : 0.007

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	-0.899	-0.946	3.595	-1.801	0.188	-0.004	-0.832	-1.153	0.002
4	A	127	ALA	0	0.024	0.036	3.231	0.126	0.644	0.035	-0.156	-0.398	0.000
5	A	128	VAL	0	-0.012	0.006	4.846	0.403	0.557	-0.001	-0.028	-0.126	0.000
6	A	129	VAL	0	-0.005	0.002	7.103	-0.118	-0.118	0.000	0.000	0.000	0.000
7	A	130	LYS	1	0.879	0.952	10.659	-0.154	-0.154	0.000	0.000	0.000	0.000
8	A	131	VAL	0	-0.013	-0.012	14.149	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	132	PHE	0	-0.028	-0.026	16.711	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	133	CYS	0	0.014	0.026	20.366	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	134	VAL	0	-0.029	-0.013	23.252	0.001	0.001	0.000	0.000	0.000	0.000
12	A	135	HIS	0	0.052	0.034	25.592	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	136	THR	0	-0.018	-0.035	27.475	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	137	GLU	-1	-0.761	-0.827	30.721	0.046	0.046	0.000	0.000	0.000	0.000
15	A	138	PRO	0	0.062	0.032	30.737	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	139	ASN	0	-0.009	-0.019	33.431	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	140	PHE	0	-0.027	-0.018	36.549	0.002	0.002	0.000	0.000	0.000	0.000
18	A	141	SER	0	-0.008	0.002	37.787	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	142	LEU	0	0.043	0.006	39.403	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	143	PRO	0	-0.004	0.001	43.077	0.000	0.000	0.000	0.000	0.000	0.000
21	A	144	TRP	0	0.036	0.019	45.034	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	145	GLN	0	-0.049	-0.017	41.648	0.000	0.000	0.000	0.000	0.000	0.000
23	A	146	ARG	1	0.982	0.980	39.197	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	147	LYS	1	0.917	0.982	35.849	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	148	ARG	1	0.832	0.903	33.606	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	149	GLN	0	0.026	-0.002	31.446	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	150	TYR	0	-0.063	-0.041	27.621	0.000	0.000	0.000	0.000	0.000	0.000
28	A	151	SER	0	-0.031	-0.012	25.145	0.001	0.001	0.000	0.000	0.000	0.000
29	A	152	SER	0	0.029	0.017	22.904	0.004	0.004	0.000	0.000	0.000	0.000
30	A	153	GLY	0	-0.011	-0.018	19.931	0.002	0.002	0.000	0.000	0.000	0.000
31	A	154	SER	0	0.023	0.028	16.200	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	155	SER	0	-0.015	-0.012	11.436	0.021	0.021	0.000	0.000	0.000	0.000
33	A	156	GLY	0	0.058	0.038	11.400	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	157	PHE	0	-0.033	-0.018	6.429	0.129	0.129	0.000	0.000	0.000	0.000
35	A	158	ILE	0	0.017	0.029	6.836	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	159	ILE	0	0.008	0.002	6.630	0.168	0.168	0.000	0.000	0.000	0.000
37	A	160	GLY	0	0.023	0.002	8.921	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	161	GLY	0	0.008	-0.005	11.186	0.025	0.025	0.000	0.000	0.000	0.000
39	A	162	ARG	1	0.851	0.931	13.178	0.034	0.034	0.000	0.000	0.000	0.000
40	A	163	ARG	1	0.889	0.953	12.571	0.017	0.017	0.000	0.000	0.000	0.000
41	A	164	VAL	0	-0.017	-0.017	10.908	0.015	0.015	0.000	0.000	0.000	0.000
42	A	165	LEU	0	0.015	0.031	10.763	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	166	THR	0	-0.002	-0.022	11.948	0.056	0.056	0.000	0.000	0.000	0.000
44	A	167	ASN	0	-0.032	0.024	14.340	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	168	ALA	0	0.021	0.009	17.318	0.001	0.001	0.000	0.000	0.000	0.000
46	A	169	HIS	1	0.882	0.900	19.390	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	170	SER	0	-0.091	-0.074	19.482	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	171	VAL	0	-0.052	-0.038	19.431	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	172	GLU	-1	-0.905	-0.931	22.352	0.040	0.040	0.000	0.000	0.000	0.000
50	A	173	HIS	0	-0.034	-0.023	25.623	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	174	HIS	0	0.010	0.002	27.380	0.002	0.002	0.000	0.000	0.000	0.000
52	A	175	THR	0	-0.062	-0.036	26.044	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	176	GLN	0	0.002	0.001	25.092	0.003	0.003	0.000	0.000	0.000	0.000
54	A	177	VAL	0	0.059	0.026	19.045	0.003	0.003	0.000	0.000	0.000	0.000
55	A	178	LYS	1	0.897	0.947	20.067	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	179	LEU	0	0.008	0.013	13.499	0.013	0.013	0.000	0.000	0.000	0.000
57	A	180	LYS	1	0.883	0.964	14.781	-0.218	-0.218	0.000	0.000	0.000	0.000
58	A	181	LYS	1	0.939	0.964	10.650	0.036	0.036	0.000	0.000	0.000	0.000
59	A	182	ARG	1	0.902	0.935	6.842	-0.540	-0.540	0.000	0.000	0.000	0.000
60	A	183	GLY	0	-0.026	-0.003	11.217	0.026	0.026	0.000	0.000	0.000	0.000
61	A	184	SER	0	0.044	0.052	13.522	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	185	ASP	-1	-0.824	-0.941	16.437	0.149	0.149	0.000	0.000	0.000	0.000
63	A	186	THR	0	-0.076	-0.036	18.194	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	187	LYS	1	0.883	0.934	17.792	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	188	TYR	0	0.050	0.024	15.760	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	189	LEU	0	-0.060	-0.034	19.105	0.009	0.009	0.000	0.000	0.000	0.000
67	A	190	ALA	0	0.034	0.012	17.709	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	191	THR	0	-0.061	-0.030	19.495	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	192	VAL	0	0.007	-0.013	19.921	0.005	0.005	0.000	0.000	0.000	0.000
70	A	193	LEU	0	-0.047	-0.009	18.396	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	194	ALA	0	0.025	0.008	21.017	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	195	ILE	0	-0.004	-0.002	20.936	0.012	0.012	0.000	0.000	0.000	0.000
73	A	196	GLY	0	-0.016	0.006	21.566	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	197	THR	0	0.003	-0.017	22.965	0.002	0.002	0.000	0.000	0.000	0.000
75	A	198	GLU	-1	-0.914	-0.947	24.966	0.000	0.000	0.000	0.000	0.000	0.000
76	A	199	CYS	0	-0.046	-0.025	20.514	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	200	ASP	-1	-0.692	-0.812	19.861	0.076	0.076	0.000	0.000	0.000	0.000
78	A	201	ILE	0	-0.005	-0.006	15.658	0.019	0.019	0.000	0.000	0.000	0.000
79	A	202	ALA	0	0.031	0.006	17.091	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	203	LEU	0	-0.023	-0.003	15.211	0.024	0.024	0.000	0.000	0.000	0.000
81	A	204	LEU	0	-0.027	-0.021	15.495	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	205	THR	0	0.051	0.009	15.634	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	206	VAL	0	0.028	0.014	15.447	0.007	0.007	0.000	0.000	0.000	0.000
84	A	207	THR	0	-0.011	-0.007	17.875	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	208	ASP	-1	-0.842	-0.920	18.794	0.015	0.015	0.000	0.000	0.000	0.000
86	A	209	ASP	-1	-0.821	-0.923	17.741	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	210	GLU	-1	-0.896	-0.943	16.662	0.010	0.010	0.000	0.000	0.000	0.000
88	A	211	PHE	0	-0.104	-0.058	11.861	0.000	0.000	0.000	0.000	0.000	0.000
89	A	212	TRP	0	-0.084	-0.043	11.142	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	213	GLU	-1	-0.933	-0.952	11.774	-0.070	-0.070	0.000	0.000	0.000	0.000
91	A	214	GLY	0	-0.041	-0.014	11.633	0.012	0.012	0.000	0.000	0.000	0.000
92	A	215	VAL	0	-0.021	-0.016	6.510	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	216	SER	0	-0.031	-0.013	4.957	0.157	0.157	0.000	0.000	0.000	0.000
94	A	217	PRO	0	-0.029	-0.006	4.114	-0.825	-0.607	-0.001	-0.039	-0.177	0.000
95	A	218	VAL	0	-0.024	-0.011	3.043	-1.455	-0.289	0.170	-0.401	-0.935	0.003
96	A	219	GLU	-1	-0.914	-0.954	4.377	-1.017	-0.948	-0.001	-0.019	-0.050	0.000
97	A	220	PHE	0	-0.009	-0.016	6.379	-0.214	-0.214	0.000	0.000	0.000	0.000
98	A	221	GLY	0	-0.022	-0.017	8.845	-0.120	-0.120	0.000	0.000	0.000	0.000
99	A	222	ASP	-1	-0.966	-0.975	10.434	-0.315	-0.315	0.000	0.000	0.000	0.000
100	A	223	LEU	0	-0.043	-0.028	13.017	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	224	PRO	0	0.003	0.019	13.550	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	225	ALA	0	-0.014	-0.013	15.391	0.041	0.041	0.000	0.000	0.000	0.000
103	A	226	LEU	0	-0.001	-0.027	18.135	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	227	GLN	0	-0.064	-0.049	20.021	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	228	ASP	-1	-0.831	-0.883	14.670	-0.278	-0.278	0.000	0.000	0.000	0.000
106	A	229	ALA	0	-0.028	-0.015	14.003	0.027	0.027	0.000	0.000	0.000	0.000
107	A	230	VAL	0	-0.028	-0.029	10.786	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	231	THR	0	-0.046	-0.022	6.490	0.159	0.159	0.000	0.000	0.000	0.000
109	A	232	VAL	0	0.024	0.012	8.024	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	233	VAL	0	-0.033	-0.004	4.549	-0.010	0.067	-0.001	-0.009	-0.068	0.000
111	A	234	GLY	0	0.024	-0.001	7.880	0.055	0.055	0.000	0.000	0.000	0.000
112	A	235	TYR	0	-0.074	-0.041	9.932	0.020	0.020	0.000	0.000	0.000	0.000
113	A	236	PRO	0	0.061	0.041	13.623	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	237	ILE	0	0.013	-0.016	16.707	0.002	0.002	0.000	0.000	0.000	0.000
115	A	238	GLY	0	-0.031	-0.014	19.807	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	239	GLY	0	-0.001	0.014	19.115	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	240	ASP	-1	-0.909	-0.971	16.753	0.173	0.173	0.000	0.000	0.000	0.000
118	A	241	THR	0	-0.050	-0.028	14.403	0.021	0.021	0.000	0.000	0.000	0.000
119	A	242	ILE	0	0.025	0.006	7.886	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	243	SER	0	-0.055	-0.026	11.152	0.009	0.009	0.000	0.000	0.000	0.000
121	A	244	VAL	0	0.021	-0.009	7.516	0.063	0.063	0.000	0.000	0.000	0.000
122	A	245	THR	0	-0.038	-0.004	9.900	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	246	SER	0	0.018	-0.005	11.416	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	247	GLY	0	0.021	0.015	13.235	0.034	0.034	0.000	0.000	0.000	0.000
125	A	248	VAL	0	0.016	0.015	14.660	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	249	VAL	0	-0.030	-0.003	15.644	0.026	0.026	0.000	0.000	0.000	0.000
127	A	250	SER	0	0.009	0.002	17.926	0.004	0.004	0.000	0.000	0.000	0.000
128	A	251	ARG	1	0.834	0.907	20.974	0.031	0.031	0.000	0.000	0.000	0.000
129	A	252	MET	0	0.006	0.007	20.076	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	253	GLU	-1	-0.940	-0.949	22.221	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	254	ILE	0	0.001	-0.017	23.118	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	255	LEU	0	0.020	0.025	25.336	0.006	0.006	0.000	0.000	0.000	0.000
133	A	256	SER	0	0.017	-0.013	27.223	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	257	TYR	0	-0.065	-0.056	25.669	0.006	0.006	0.000	0.000	0.000	0.000
135	A	258	VAL	0	-0.033	-0.028	32.016	0.000	0.000	0.000	0.000	0.000	0.000
136	A	259	HIS	0	0.022	0.003	31.307	0.000	0.000	0.000	0.000	0.000	0.000
137	A	260	GLY	0	-0.008	0.008	33.680	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	261	SER	0	-0.055	-0.019	28.784	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	262	THR	0	-0.008	-0.018	26.421	0.001	0.001	0.000	0.000	0.000	0.000
140	A	263	GLU	-1	-0.803	-0.858	22.070	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	264	LEU	0	0.002	-0.002	17.291	0.007	0.007	0.000	0.000	0.000	0.000
142	A	265	LEU	0	0.017	0.007	20.789	0.004	0.004	0.000	0.000	0.000	0.000
143	A	266	GLY	0	0.006	-0.011	19.511	0.011	0.011	0.000	0.000	0.000	0.000
144	A	267	LEU	0	-0.004	0.006	14.910	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	268	GLN	0	0.047	0.023	18.543	0.020	0.020	0.000	0.000	0.000	0.000
146	A	269	ILE	0	-0.016	-0.012	14.236	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	270	ASP	-1	-0.878	-0.915	18.144	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	271	ALA	0	0.043	0.011	16.464	0.008	0.008	0.000	0.000	0.000	0.000
149	A	272	ALA	0	0.005	0.012	18.546	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	273	ILE	0	-0.028	-0.006	14.419	0.014	0.014	0.000	0.000	0.000	0.000
151	A	274	ASN	0	0.030	0.000	16.898	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	275	SER	0	0.083	0.024	17.332	0.019	0.019	0.000	0.000	0.000	0.000
153	A	276	GLY	0	-0.061	-0.021	17.531	0.001	0.001	0.000	0.000	0.000	0.000
154	A	277	ASN	0	-0.006	0.005	13.362	0.032	0.032	0.000	0.000	0.000	0.000
155	A	278	SER	0	0.021	0.015	13.204	0.017	0.017	0.000	0.000	0.000	0.000
156	A	279	GLY	0	-0.009	-0.008	13.430	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	280	GLY	0	0.015	0.006	9.662	0.059	0.059	0.000	0.000	0.000	0.000
158	A	281	PRO	0	-0.035	0.004	5.114	-0.192	-0.091	-0.001	-0.006	-0.094	0.000
159	A	282	ALA	0	0.050	0.017	7.559	-0.120	-0.120	0.000	0.000	0.000	0.000
160	A	283	PHE	0	-0.031	-0.030	2.666	-3.169	-2.626	3.922	-1.334	-3.131	-0.001
161	A	284	ASN	0	0.088	0.042	6.558	0.055	0.055	0.000	0.000	0.000	0.000
162	A	285	ASP	-1	-0.800	-0.908	7.973	-0.932	-0.932	0.000	0.000	0.000	0.000
163	A	286	LYS	1	0.885	0.943	8.970	0.515	0.515	0.000	0.000	0.000	0.000
164	A	287	GLY	0	-0.031	-0.020	4.890	-0.115	-0.115	0.000	0.000	0.000	0.000
165	A	288	LYS	1	0.870	0.952	3.511	-1.529	-1.097	0.003	-0.192	-0.243	-0.001
166	A	289	CYS	0	-0.078	-0.023	5.251	0.115	0.115	0.000	0.000	0.000	0.000
167	A	290	VAL	0	0.003	-0.008	6.203	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	291	GLY	0	0.044	0.002	9.266	0.017	0.017	0.000	0.000	0.000	0.000
169	A	292	ILE	0	-0.053	-0.011	9.695	0.093	0.093	0.000	0.000	0.000	0.000
170	A	293	ALA	0	0.023	0.010	11.402	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	294	PHE	0	-0.014	-0.021	13.148	0.034	0.034	0.000	0.000	0.000	0.000
172	A	295	GLN	0	0.033	0.022	16.800	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	296	SER	0	-0.012	-0.016	19.563	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	297	LEU	0	-0.001	0.010	22.929	0.002	0.002	0.000	0.000	0.000	0.000
175	A	298	LYS	1	0.961	0.981	25.461	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	299	HIS	0	-0.058	-0.028	25.551	0.001	0.001	0.000	0.000	0.000	0.000
177	A	300	GLU	-1	-0.910	-0.936	25.656	0.058	0.058	0.000	0.000	0.000	0.000
178	A	301	ASP	-1	-0.918	-0.969	22.851	0.065	0.065	0.000	0.000	0.000	0.000
179	A	302	ALA	0	0.005	-0.002	24.295	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	303	GLU	-1	-0.954	-0.987	25.465	0.013	0.013	0.000	0.000	0.000	0.000
181	A	304	ASN	0	-0.124	-0.072	22.125	0.000	0.000	0.000	0.000	0.000	0.000
182	A	305	ILE	0	-0.009	0.007	21.875	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	306	GLY	0	0.047	0.030	18.119	0.014	0.014	0.000	0.000	0.000	0.000
184	A	307	TYR	0	-0.044	-0.015	18.202	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	308	VAL	0	0.018	0.003	12.682	0.017	0.017	0.000	0.000	0.000	0.000
186	A	309	ILE	0	-0.015	0.005	15.001	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	310	PRO	0	0.028	0.026	14.218	0.009	0.009	0.000	0.000	0.000	0.000
188	A	311	THR	0	0.067	0.000	11.761	0.027	0.027	0.000	0.000	0.000	0.000
189	A	312	PRO	0	0.012	0.016	14.504	0.016	0.016	0.000	0.000	0.000	0.000
190	A	313	VAL	0	0.056	0.037	18.016	0.008	0.008	0.000	0.000	0.000	0.000
191	A	314	ILE	0	-0.033	-0.009	12.335	0.014	0.014	0.000	0.000	0.000	0.000
192	A	315	VAL	0	-0.025	-0.021	15.828	0.005	0.005	0.000	0.000	0.000	0.000
193	A	316	HIS	0	0.010	-0.005	17.790	0.004	0.004	0.000	0.000	0.000	0.000
194	A	317	PHE	0	-0.024	0.000	17.630	0.005	0.005	0.000	0.000	0.000	0.000
195	A	318	ILE	0	-0.018	-0.016	14.816	0.004	0.004	0.000	0.000	0.000	0.000
196	A	319	GLN	0	-0.008	-0.008	19.370	0.000	0.000	0.000	0.000	0.000	0.000
197	A	320	ASP	-1	-0.895	-0.951	22.233	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	321	TYR	0	-0.076	-0.018	20.688	0.004	0.004	0.000	0.000	0.000	0.000
199	A	322	GLU	-1	-0.927	-0.970	19.612	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	323	LYS	1	0.842	0.934	23.718	0.029	0.029	0.000	0.000	0.000	0.000

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