FMO DATABASE

FMODB ID: K9NM3

Calculation Name: 2B34-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B34

Chain ID: A

ChEMBL ID:

UniProt ID: Q20062

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:

Apendix: None

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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2115038.327832
FMO2-HF: Nuclear repulsion	2041703.390023
FMO2-HF: Total energy	-73334.937809
FMO2-MP2: Total energy	-73550.688876

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:8:ALA)

Summations of interaction energy for fragment #1(A:8: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.
-8.017	-3.076	5.56	-4.044	-6.455	-0.03

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.024

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	10	ILE	0	0.047	0.034	3.864	-0.659	0.810	-0.013	-0.675	-0.780	0.001
4	A	11	ASN	0	0.009	0.026	6.140	0.091	0.091	0.000	0.000	0.000	0.000
5	A	12	PRO	0	0.034	-0.003	9.482	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.053	-0.029	11.804	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	14	ASN	0	0.016	-0.001	5.801	-0.392	-0.392	0.000	0.000	0.000	0.000
8	A	15	SER	0	0.012	-0.002	7.703	-0.166	-0.166	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.030	0.017	9.170	0.065	0.065	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.048	-0.010	11.173	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	18	PHE	0	0.021	-0.014	13.318	0.041	0.041	0.000	0.000	0.000	0.000
12	A	19	VAL	0	0.011	-0.007	15.075	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	20	CYS	0	0.022	0.016	17.775	0.004	0.004	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.717	-0.844	19.372	-0.143	-0.143	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.028	0.031	20.075	0.007	0.007	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.049	-0.055	23.891	0.002	0.002	0.000	0.000	0.000	0.000
17	A	24	GLU	-1	-0.854	-0.937	27.601	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.841	0.917	30.922	0.066	0.066	0.000	0.000	0.000	0.000
19	A	26	PHE	0	0.005	0.006	26.583	0.000	0.000	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.001	0.007	29.458	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	28	SER	0	-0.013	-0.011	30.578	0.000	0.000	0.000	0.000	0.000	0.000
22	A	29	ASN	0	-0.093	-0.046	30.864	0.004	0.004	0.000	0.000	0.000	0.000
23	A	30	ILE	0	0.001	0.001	24.438	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.845	0.935	25.514	0.117	0.117	0.000	0.000	0.000	0.000
25	A	32	TYR	0	0.054	0.036	24.287	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.061	0.051	25.007	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	34	PRO	0	0.036	0.009	25.494	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.810	-0.900	24.247	-0.110	-0.110	0.000	0.000	0.000	0.000
29	A	36	ILE	0	0.008	0.011	20.235	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.014	0.006	21.271	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	38	THR	0	-0.022	-0.023	23.236	0.005	0.005	0.000	0.000	0.000	0.000
32	A	39	THR	0	-0.040	-0.035	17.771	0.011	0.011	0.000	0.000	0.000	0.000
33	A	40	SER	0	0.006	-0.019	18.478	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.767	0.863	19.564	0.066	0.066	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.832	0.917	19.616	0.114	0.114	0.000	0.000	0.000	0.000
36	A	43	LEU	0	0.016	-0.001	13.489	0.004	0.004	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.002	0.016	17.283	0.007	0.007	0.000	0.000	0.000	0.000
38	A	45	ASP	-1	-0.790	-0.868	19.583	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.002	-0.009	17.086	0.016	0.016	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.003	-0.001	16.146	0.018	0.018	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.815	0.888	17.433	0.062	0.062	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.077	-0.033	20.558	0.016	0.016	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.045	-0.032	14.967	0.022	0.022	0.000	0.000	0.000	0.000
44	A	51	SER	0	-0.040	-0.015	17.148	0.024	0.024	0.000	0.000	0.000	0.000
45	A	52	ILE	0	-0.023	0.008	12.698	0.012	0.012	0.000	0.000	0.000	0.000
46	A	53	PRO	0	-0.001	-0.001	14.043	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.001	0.001	15.134	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	55	ILE	0	-0.010	-0.003	17.080	0.019	0.019	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.025	0.012	18.335	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.048	-0.045	20.666	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.725	-0.822	22.777	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	59	GLN	0	0.047	0.037	25.392	0.004	0.004	0.000	0.000	0.000	0.000
53	A	60	TYR	0	0.045	0.015	26.976	0.007	0.007	0.000	0.000	0.000	0.000
54	A	61	PRO	0	0.090	0.048	29.467	0.002	0.002	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.880	0.946	31.648	0.054	0.054	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.041	-0.015	33.908	0.003	0.003	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.020	-0.020	28.395	0.002	0.002	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.022	0.025	31.384	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	66	HIS	0	-0.045	-0.040	29.936	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	THR	0	-0.032	-0.059	24.445	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	68	VAL	0	0.007	-0.002	26.971	0.008	0.008	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.044	0.017	27.718	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	70	THR	0	0.004	-0.004	27.554	0.000	0.000	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.040	-0.010	22.299	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.857	0.913	24.934	0.069	0.069	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.850	-0.900	27.063	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	74	GLY	0	-0.002	0.009	24.875	0.006	0.006	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.017	-0.002	21.872	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.021	0.012	21.428	0.009	0.009	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.900	-0.939	23.422	0.001	0.001	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.051	-0.025	24.900	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	79	THR	0	-0.046	-0.037	21.329	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	80	PRO	0	-0.020	-0.002	21.201	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	ILE	0	-0.007	-0.013	22.674	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	82	PHE	0	-0.010	-0.006	21.601	0.008	0.008	0.000	0.000	0.000	0.000
76	A	83	ASP	-1	-0.924	-0.957	25.068	-0.076	-0.076	0.000	0.000	0.000	0.000
77	A	84	LYS	1	0.763	0.863	21.463	0.142	0.142	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.005	-0.016	26.968	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	LYS	1	0.870	0.937	20.274	0.155	0.155	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.053	0.016	22.573	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	88	SER	0	-0.027	-0.025	18.108	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	89	MET	0	-0.029	-0.002	17.007	0.006	0.006	0.000	0.000	0.000	0.000
83	A	90	CYS	0	-0.031	0.019	15.804	0.009	0.009	0.000	0.000	0.000	0.000
84	A	91	ILE	0	0.012	0.007	18.452	0.010	0.010	0.000	0.000	0.000	0.000
85	A	92	PRO	0	0.070	0.030	21.161	0.000	0.000	0.000	0.000	0.000	0.000
86	A	93	PRO	0	-0.003	0.000	22.087	0.006	0.006	0.000	0.000	0.000	0.000
87	A	94	THR	0	-0.017	-0.013	17.949	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.819	-0.907	17.426	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.870	-0.939	17.165	0.011	0.011	0.000	0.000	0.000	0.000
90	A	97	THR	0	-0.053	-0.020	14.806	0.024	0.024	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.010	-0.001	12.636	0.016	0.016	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.849	0.914	12.476	0.020	0.020	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.895	0.959	13.965	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	101	VAL	0	-0.060	-0.011	9.398	0.048	0.048	0.000	0.000	0.000	0.000
95	A	102	GLN	0	0.025	0.007	5.356	0.369	0.369	0.000	0.000	0.000	0.000
96	A	103	ASN	0	-0.036	-0.012	2.954	-2.559	-1.518	0.211	-0.528	-0.724	-0.005
97	A	104	VAL	0	0.015	0.012	5.953	0.223	0.223	0.000	0.000	0.000	0.000
98	A	105	ILE	0	0.015	0.019	8.294	-0.123	-0.123	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.036	-0.008	9.626	0.099	0.099	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.014	0.004	12.159	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.054	0.015	15.564	0.012	0.012	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.047	-0.026	18.761	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.841	-0.933	21.135	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.033	0.011	18.126	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	112	HIS	0	0.044	0.014	18.046	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.014	-0.010	20.455	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.020	0.030	14.448	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.008	0.022	14.962	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	117	GLN	0	-0.003	-0.010	15.567	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	118	THR	0	0.000	-0.020	13.822	0.011	0.011	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.026	-0.026	10.284	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	120	TYR	0	0.013	0.000	11.858	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.714	-0.809	14.054	-0.199	-0.199	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.003	-0.005	10.297	0.032	0.032	0.000	0.000	0.000	0.000
115	A	123	LEU	0	-0.022	-0.006	7.736	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.971	-0.977	10.602	-0.213	-0.213	0.000	0.000	0.000	0.000
117	A	125	ARG	1	0.698	0.826	13.088	0.212	0.212	0.000	0.000	0.000	0.000
118	A	126	GLY	0	-0.004	0.006	9.970	0.067	0.067	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.068	-0.020	7.335	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.026	-0.026	2.565	-4.487	-2.241	2.266	-1.748	-2.764	-0.020
121	A	129	VAL	0	0.009	0.003	4.758	0.259	0.270	-0.001	-0.007	-0.003	0.000
122	A	130	HIS	0	-0.020	-0.011	2.695	-0.456	0.467	0.552	-0.486	-0.988	-0.003
123	A	131	VAL	0	0.036	0.006	6.759	0.173	0.173	0.000	0.000	0.000	0.000
124	A	132	VAL	0	0.000	0.004	10.296	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.031	0.014	12.615	0.050	0.050	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.772	-0.867	15.058	-0.230	-0.230	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.030	-0.025	15.985	0.030	0.030	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.051	0.040	14.611	0.004	0.004	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.007	-0.026	17.755	0.003	0.003	0.000	0.000	0.000	0.000
130	A	138	SER	0	-0.004	-0.013	21.048	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.999	1.016	23.791	0.114	0.114	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.057	-0.023	26.675	0.008	0.008	0.000	0.000	0.000	0.000
133	A	141	HIS	0	0.110	0.037	24.930	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	THR	0	0.018	0.007	23.857	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	143	ASP	-1	-0.848	-0.937	23.461	-0.156	-0.156	0.000	0.000	0.000	0.000
136	A	144	ARG	1	0.812	0.889	19.207	0.191	0.191	0.000	0.000	0.000	0.000
137	A	145	HIS	0	0.007	0.011	19.066	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	146	PHE	0	0.030	-0.010	18.950	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	147	ALA	0	-0.005	0.030	17.662	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	148	PHE	0	0.050	0.012	14.468	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.835	0.909	14.155	0.266	0.266	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.043	-0.037	15.541	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	151	MET	0	-0.031	0.004	11.413	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.820	-0.896	10.261	-0.480	-0.480	0.000	0.000	0.000	0.000
145	A	153	GLN	0	-0.064	-0.037	10.954	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.013	0.008	12.162	0.021	0.021	0.000	0.000	0.000	0.000
147	A	155	GLY	0	0.010	0.011	8.230	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.052	-0.018	6.299	-0.304	-0.304	0.000	0.000	0.000	0.000
149	A	157	ILE	0	-0.026	-0.021	2.395	0.343	-0.406	2.545	-0.600	-1.196	-0.003
150	A	158	LEU	0	-0.030	-0.004	6.374	0.080	0.080	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.002	-0.005	8.008	0.007	0.007	0.000	0.000	0.000	0.000
152	A	160	THR	0	0.039	0.009	10.068	0.068	0.068	0.000	0.000	0.000	0.000
153	A	161	SER	0	-0.020	-0.030	12.661	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.871	-0.933	14.397	-0.126	-0.126	0.000	0.000	0.000	0.000
155	A	163	ALA	0	0.034	0.016	11.745	0.024	0.024	0.000	0.000	0.000	0.000
156	A	164	THR	0	-0.018	-0.022	9.344	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	165	ILE	0	-0.025	-0.018	11.131	0.028	0.028	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.019	0.005	14.244	0.045	0.045	0.000	0.000	0.000	0.000
159	A	167	GLY	0	-0.023	-0.010	10.155	0.061	0.061	0.000	0.000	0.000	0.000
160	A	168	LEU	0	-0.044	-0.016	9.988	0.095	0.095	0.000	0.000	0.000	0.000
161	A	169	VAL	0	-0.021	-0.016	11.686	0.074	0.074	0.000	0.000	0.000	0.000
162	A	170	GLY	0	-0.030	-0.008	13.238	0.046	0.046	0.000	0.000	0.000	0.000
163	A	171	GLY	0	0.001	-0.015	13.990	0.006	0.006	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.040	-0.050	17.779	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.897	-0.924	20.920	0.087	0.087	0.000	0.000	0.000	0.000
166	A	174	HIS	0	0.017	0.031	15.896	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.011	-0.006	19.648	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.877	0.927	19.866	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	177	PHE	0	-0.023	0.012	19.146	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	178	LYS	1	0.903	0.925	21.106	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.830	-0.896	23.141	0.018	0.018	0.000	0.000	0.000	0.000
172	A	180	VAL	0	0.057	0.011	18.211	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	181	GLN	0	0.056	0.033	21.066	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.903	0.948	22.724	0.005	0.005	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.018	0.003	20.424	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.017	-0.010	18.473	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	185	LEU	0	-0.029	0.009	21.938	0.003	0.003	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.004	0.002	25.049	0.002	0.002	0.000	0.000	0.000	0.000
179	A	187	SER	0	0.059	0.026	21.788	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	188	ALA	0	-0.042	-0.013	19.720	0.008	0.008	0.000	0.000	0.000	0.000
181	A	189	PRO	0	-0.013	-0.009	21.744	0.004	0.004	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.802	-0.902	22.567	-0.157	-0.157	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.059	-0.025	21.257	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.006	0.005	23.463	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.058	-0.026	17.913	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	194	VAL	0	0.001	0.008	20.848	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	195	PRO	0	-0.026	-0.016	21.974	0.012	0.012	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.021	-0.001	25.126	0.004	0.004	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.001	-0.022	27.853	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	198	LYN	0	0.018	0.023	29.589	0.004	0.004	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.005	0.012	33.106	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)